#------------------------------------------------------------------------------ #$Date: 2022-06-22 09:23:47 +0300 (Wed, 22 Jun 2022) $ #$Revision: 276143 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/10/1561001.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_1561001 loop_ _publ_author_name 'Saha, Monochura' 'Bandyopadhyay, Subhajit' _publ_section_title ; Stimuli Responsive Stable Radical Anion for Conductance Switching ; _journal_issue 11 _journal_name_full 'The Journal of Physical Chemistry C' _journal_page_first 6427 _journal_page_last 6432 _journal_paper_doi 10.1021/acs.jpcc.1c00230 _journal_volume 125 _journal_year 2021 _chemical_absolute_configuration S _chemical_formula_moiety 'C28 H22 N6 O8, H2 O' _chemical_formula_sum 'C28 H24 N6 O9' _chemical_formula_weight 588.53 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2019-09-13 _audit_creation_method ; Olex2 1.2-ac2 (compiled Nov 7 2012 10:32:32, GUI svn.r4372) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.1686(5) _cell_length_b 11.5792(6) _cell_length_c 25.431(2) _cell_measurement_reflns_used 2091 _cell_measurement_temperature 100.00(10) _cell_measurement_theta_max 24.7620 _cell_measurement_theta_min 2.3370 _cell_volume 2699.9(3) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) ; _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement ; SHELXL, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 7.9580 _diffrn_detector_type Eos _diffrn_measured_fraction_theta_full 0.8634 _diffrn_measured_fraction_theta_max 0.8195 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -20.00 27.00 1.0000 72.1250 omega____ theta____ kappa____ phi______ frames - -26.9836 -99.0000 30.0000 47 #__ type_ start__ end____ width___ exp.time_ 2 omega -44.00 60.00 1.0000 72.1250 omega____ theta____ kappa____ phi______ frames - 28.4680 -38.0000 90.0000 104 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 -0.0022660000 _diffrn_orient_matrix_UB_12 -0.0010924000 _diffrn_orient_matrix_UB_13 0.0278388000 _diffrn_orient_matrix_UB_21 0.0770433000 _diffrn_orient_matrix_UB_22 -0.0053599000 _diffrn_orient_matrix_UB_23 0.0007418000 _diffrn_orient_matrix_UB_31 0.0066481000 _diffrn_orient_matrix_UB_32 0.0610947000 _diffrn_orient_matrix_UB_33 0.0005234000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0223 _diffrn_reflns_av_unetI/netI 0.0452 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 5221 _diffrn_reflns_point_group_measured_fraction_full 0.820 _diffrn_reflns_point_group_measured_fraction_max 0.820 _diffrn_reflns_theta_full 25.016 _diffrn_reflns_theta_max 25.02 _diffrn_reflns_theta_min 1.93 _diffrn_source 'SuperNova (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.119 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.85514 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.323 _exptl_crystal_description ; ; _exptl_crystal_F_000 1100 _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.22 _refine_diff_density_max 0.414 _refine_diff_density_min -0.340 _refine_diff_density_rms 0.050 _refine_ls_abs_structure_details ; Flack x determined using 997 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.1(9) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.106 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 393 _refine_ls_number_reflns 3911 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.106 _refine_ls_R_factor_all 0.0529 _refine_ls_R_factor_gt 0.0463 _refine_ls_shift/su_max 0.0120 _refine_ls_shift/su_mean 0.005 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0659P)^2^+1.1097P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1251 _refine_ls_wR_factor_ref 0.1299 _reflns_Friedel_coverage 0.444 _reflns_Friedel_fraction_full 0.587 _reflns_Friedel_fraction_max 0.587 _reflns_number_gt 3508 _reflns_number_total 3911 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; sb_mcs-410.res created by SHELXL-2014/7 TITL sb_mcs-410_a.res in P2(1)2(1)2(1) REM Old TITL SB_MCS-410 in P2(1)2(1)2(1) REM SHELXT solution in P2(1)2(1)2(1) REM R1 0.103, Rweak 0.038, Alpha 0.002, Orientation as input REM Flack x = 0.302 ( 0.797 ) from Parsons' quotients REM Formula found by SHELXT: C31 N3 O9 CELL 0.71073 9.1686 11.5792 25.431 90 90 90 ZERR 50 0.0005 0.0006 0.0022 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H N O UNIT 50 50 50 50 L.S. 4 0 0 PLAN 20 BOND $H list 4 ABIN fmap 2 53 acta REM REM REM WGHT 0.065900 1.109700 FVAR 0.31928 O001 4 0.497621 0.027522 0.544448 11.00000 0.02909 0.02942 = 0.01994 0.00502 0.00008 0.00049 O002 4 0.729966 0.209064 0.519334 11.00000 0.02997 0.01799 = 0.02884 0.00169 -0.00728 -0.00056 O003 4 0.702663 -0.079281 0.544573 11.00000 0.03599 0.02387 = 0.02730 0.00480 -0.00638 0.00390 O004 4 0.427257 0.069326 0.392925 11.00000 0.03414 0.01675 = 0.03239 -0.00038 -0.00943 -0.00092 O005 4 0.279024 0.639163 0.310130 11.00000 0.04181 0.01884 = 0.02918 -0.00051 -0.01188 0.00349 O006 4 0.234424 0.845937 0.384691 11.00000 0.02890 0.03184 = 0.04143 -0.00790 -0.00331 0.00819 O007 4 0.610574 0.773631 0.427334 11.00000 0.04738 0.01398 = 0.03754 -0.00038 -0.01585 -0.00275 AFIX 6 O008 4 0.985579 0.403371 0.281688 11.00000 0.04126 0.02657 = 0.03083 -0.00486 0.00210 0.00007 H00C 2 1.041308 0.450583 0.297527 11.00000 -1.50000 H00E 2 1.032446 0.370580 0.257011 11.00000 -1.50000 AFIX 0 N009 3 0.579444 0.140296 0.455987 11.00000 0.02286 0.01390 = 0.02163 0.00015 -0.00336 0.00087 N00A 3 0.454992 0.703808 0.365140 11.00000 0.02899 0.01514 = 0.02244 0.00208 -0.00305 0.00386 O00B 4 0.249461 0.922909 0.303936 11.00000 0.05136 0.02702 = 0.04786 0.00361 -0.02159 0.00987 N00C 3 0.801672 0.028408 0.347860 11.00000 0.02368 0.02905 = 0.02630 0.00211 -0.00008 0.00276 N00D 3 0.887039 0.206149 0.336487 11.00000 0.04356 0.02303 = 0.03272 0.00845 0.00764 -0.00445 AFIX 43 H00D 2 0.915764 0.269127 0.321856 11.00000 -1.20000 AFIX 0 C00E 1 0.519433 0.365862 0.422589 11.00000 0.01586 0.01460 = 0.01917 0.00030 0.00175 0.00441 N00F 3 0.827442 0.611941 0.280338 11.00000 0.05049 0.02561 = 0.04653 0.00504 0.01363 0.00279 AFIX 43 H00F 2 0.872265 0.547904 0.274656 11.00000 -1.20000 AFIX 0 C00G 1 0.636235 0.022999 0.466111 11.00000 0.02303 0.01401 = 0.02101 0.00165 -0.00319 0.00383 AFIX 13 H00G 2 0.577646 -0.030419 0.444963 11.00000 -1.20000 AFIX 0 C00H 1 0.645259 0.230544 0.483440 11.00000 0.02048 0.01981 = 0.01916 0.00077 0.00080 -0.00086 C00I 1 0.481501 0.152671 0.413961 11.00000 0.01874 0.01550 = 0.02132 0.00101 0.00155 -0.00047 C00J 1 0.677218 0.441661 0.491026 11.00000 0.02035 0.02140 = 0.01847 0.00068 -0.00324 0.00190 AFIX 43 H00J 2 0.736679 0.429874 0.520163 11.00000 -1.20000 AFIX 0 C00K 1 0.492915 0.479775 0.404605 11.00000 0.02108 0.01632 = 0.01719 0.00032 0.00320 0.00182 C00L 1 0.395098 0.497456 0.362587 11.00000 0.02049 0.01858 = 0.01935 -0.00285 0.00126 0.00427 C00M 1 0.612680 0.348615 0.466194 11.00000 0.02021 0.01875 = 0.01778 -0.00082 -0.00035 0.00065 N00N 3 0.783895 0.790933 0.306154 11.00000 0.04809 0.02700 = 0.03388 0.00308 -0.00358 -0.00167 C00O 1 0.563362 0.572888 0.429641 11.00000 0.02244 0.01740 = 0.02173 0.00002 0.00116 0.00211 C00P 1 0.620320 -0.014308 0.523117 11.00000 0.02730 0.01816 = 0.02274 0.00051 -0.00208 -0.00200 C00Q 1 0.828516 0.074022 0.397694 11.00000 0.02510 0.02107 = 0.02581 -0.00129 0.00028 0.00638 C00R 1 0.449248 0.273138 0.397188 11.00000 0.02313 0.01858 = 0.01802 -0.00023 -0.00014 -0.00008 C00S 1 0.325543 0.404876 0.339448 11.00000 0.02334 0.02095 = 0.01880 -0.00225 -0.00126 0.00302 AFIX 43 H00S 2 0.259531 0.417535 0.312287 11.00000 -1.20000 AFIX 0 C00T 1 0.369190 0.615908 0.343724 11.00000 0.02762 0.01933 = 0.01971 -0.00358 -0.00376 0.00327 C00U 1 0.652865 0.554157 0.472183 11.00000 0.02396 0.02002 = 0.02365 -0.00298 -0.00021 -0.00129 AFIX 43 H00U 2 0.697696 0.616481 0.488640 11.00000 -1.20000 AFIX 0 C00V 1 0.795400 0.010575 0.447484 11.00000 0.02735 0.01556 = 0.02605 0.00387 -0.00249 0.00364 AFIX 23 H00A 2 0.859562 0.038776 0.474959 11.00000 -1.20000 H00B 2 0.816536 -0.070718 0.442313 11.00000 -1.20000 AFIX 0 C00W 1 0.353433 0.291782 0.356497 11.00000 0.02263 0.01892 = 0.01952 -0.00410 -0.00087 0.00003 AFIX 43 H00W 2 0.307285 0.229689 0.340335 11.00000 -1.20000 AFIX 0 C00X 1 0.301311 0.867126 0.338773 11.00000 0.03884 0.01701 = 0.02901 -0.00526 -0.00839 0.00207 C00Y 1 0.451514 0.816749 0.338724 11.00000 0.03213 0.01345 = 0.02795 0.00001 -0.00636 0.00190 AFIX 13 H00Y 2 0.513011 0.868863 0.359470 11.00000 -1.20000 AFIX 0 C00Z 1 0.546870 0.691044 0.408868 11.00000 0.02474 0.02069 = 0.02471 -0.00172 -0.00336 0.00268 C010 1 0.660258 0.746171 0.283701 11.00000 0.04464 0.02292 = 0.02437 0.00618 0.00416 -0.00212 C011 1 0.840475 0.111433 0.313221 11.00000 0.02972 0.03176 = 0.02925 0.00548 0.00099 -0.00115 AFIX 43 H011 2 0.834908 0.102650 0.276927 11.00000 -1.20000 AFIX 0 C012 1 0.879534 0.182009 0.389312 11.00000 0.02993 0.02237 = 0.02858 -0.00120 -0.00094 0.00189 AFIX 43 H012 2 0.906057 0.233212 0.415814 11.00000 -1.20000 AFIX 0 C013 1 0.882924 0.706492 0.303096 11.00000 0.03990 0.03093 = 0.03461 0.00699 0.00878 0.00559 AFIX 43 H013 2 0.978287 0.712639 0.315239 11.00000 -1.20000 AFIX 0 C014 1 0.685457 0.636830 0.267836 11.00000 0.04712 0.02260 = 0.03794 -0.00157 0.01480 -0.00274 AFIX 43 H014 2 0.619165 0.587709 0.251531 11.00000 -1.20000 AFIX 0 C015 1 0.518801 0.811053 0.283177 11.00000 0.04064 0.02411 = 0.02579 0.00561 -0.00329 -0.00280 AFIX 23 H01A 2 0.451111 0.773188 0.259470 11.00000 -1.20000 H01B 2 0.535373 0.888789 0.270279 11.00000 -1.20000 AFIX 0 C016 1 0.468789 -0.011691 0.597707 11.00000 0.04182 0.04672 = 0.02425 0.00671 0.00470 -0.00674 AFIX 137 H01C 2 0.457696 -0.094131 0.597840 11.00000 -1.50000 H01D 2 0.380846 0.023619 0.610405 11.00000 -1.50000 H01E 2 0.548774 0.009526 0.620070 11.00000 -1.50000 AFIX 0 C017 1 0.095067 0.900885 0.390897 11.00000 0.03378 0.07145 = 0.06248 -0.02558 -0.00568 0.01808 AFIX 137 H01F 2 0.033963 0.882137 0.361455 11.00000 -1.50000 H01G 2 0.108121 0.983055 0.392661 11.00000 -1.50000 H01H 2 0.049959 0.874197 0.422722 11.00000 -1.50000 AFIX 0 HKLF 4 REM sb_mcs-410_a.res in P2(1)2(1)2(1) REM R1 = 0.0463 for 3508 Fo > 4sig(Fo) and 0.0529 for all 3911 data REM 393 parameters refined using 0 restraints END WGHT 0.0551 1.2954 REM Highest difference peak 0.414, deepest hole -0.340, 1-sigma level 0.050 Q1 1 0.7812 -0.0531 0.3406 11.00000 0.05 0.41 Q2 1 0.9452 0.3264 0.2994 11.00000 0.05 0.26 Q3 1 0.5564 0.1970 0.4799 11.00000 0.05 0.21 Q4 1 0.7791 0.8651 0.3220 11.00000 0.05 0.19 Q5 1 0.5217 0.4359 0.4802 11.00000 0.05 0.19 Q6 1 0.3479 0.7063 0.3800 11.00000 0.05 0.19 Q7 1 0.5587 0.6202 0.4198 11.00000 0.05 0.17 Q8 1 0.4686 0.5414 0.4223 11.00000 0.05 0.17 Q9 1 0.0607 0.8240 0.4218 11.00000 0.05 0.17 Q10 1 0.5305 0.5247 0.4162 11.00000 0.05 0.17 Q11 1 0.1538 0.9421 0.3265 11.00000 0.05 0.16 Q12 1 0.9048 0.4037 0.2585 11.00000 0.05 0.16 Q13 1 0.4756 0.4183 0.4214 11.00000 0.05 0.16 Q14 1 0.8808 0.0384 0.3381 11.00000 0.05 0.16 Q15 1 0.9882 0.7208 0.2819 11.00000 0.05 0.16 Q16 1 0.4460 0.3750 0.3431 11.00000 0.05 0.16 Q17 1 0.6158 0.0550 0.6517 11.00000 0.05 0.15 Q18 1 0.6759 0.6573 0.3946 11.00000 0.05 0.15 Q19 1 0.0940 0.9436 0.3338 11.00000 0.05 0.15 Q20 1 0.7611 0.2682 0.2968 11.00000 0.05 0.15 REM The information below was added by Olex2. REM REM R1 = 0.0463 for 3508 Fo > 4sig(Fo) and 0.0529 for all 5221 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.41, deepest hole -0.34 REM Mean Shift 0.005, Max Shift 0.120. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0529 REM R1_gt = 0.0463 REM wR_ref = 0.1299 REM GOOF = 1.106 REM Shift_max = 0.120 REM Shift_mean = 0.005 REM Reflections_all = 5221 REM Reflections_gt = 3508 REM Parameters = n/a REM Hole = -0.34 REM Peak = 0.41 REM Flack = 0.1(9) ; _cod_data_source_file jp1c00230_si_002.cif _cod_data_source_block sb_mcs-410 _cod_depositor_comments ; Adding full bibliography for 1561001.cif. 2022-06-21 Z value and formula fixed to values more according to usual chemical conventions. miguel ; _cod_original_formula_sum 'C H N O' _cod_original_formula_weight 43.03 _cod_original_formula_moiety '0.08(C28 H22 N6 O8), 0.08(H2 O)' _cod_original_formula_units_Z 50 _cod_database_code 1561001 _chemical_oxdiff_formula 'C H N O' _reflns_odcompleteness_completeness 86.34 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _olex2_refinement_description ; 1. Others Fixed Uiso: H00C(0.049) H00E(0.049) H00D(0.04) H00F(0.049) H00G(0.023) H00J(0.024) H00S(0.025) H00U(0.027) H00A(0.028) H00B(0.028) H00W(0.024) H00Y(0.029) H011(0.036) H012(0.032) H013(0.042) H014(0.043) H01A(0.036) H01B(0.036) H01C(0.056) H01D(0.056) H01E(0.056) H01F(0.084) H01G(0.084) H01H(0.084) Fixed X: H00C(1.0413) H00E(1.0324) H00D(0.9158) H00F(0.8723) H00G(0.5776) H00J(0.7367) H00S(0.2595) H00U(0.6977) H00A(0.8596) H00B(0.8165) H00W(0.3073) H00Y(0.513) H011(0.8349) H012(0.9061) H013(0.9783) H014(0.6192) H01A(0.4511) H01B(0.5354) H01C(0.4577) H01D(0.3808) H01E(0.5488) H01F(0.034) H01G(0.1081) H01H(0.05) Fixed Y: H00C(0.4506) H00E(0.3706) H00D(0.2691) H00F(0.5479) H00G(-0.0304) H00J(0.4299) H00S(0.4175) H00U(0.6165) H00A(0.0388) H00B(-0.0707) H00W(0.2297) H00Y(0.8689) H011(0.1027) H012(0.2332) H013(0.7126) H014(0.5877) H01A(0.7732) H01B(0.8888) H01C(-0.0941) H01D(0.0236) H01E(0.0095) H01F(0.8821) H01G(0.9831) H01H(0.8742) Fixed Z: H00C(0.2975) H00E(0.257) H00D(0.3219) H00F(0.2747) H00G(0.445) H00J(0.5202) H00S(0.3123) H00U(0.4886) H00A(0.475) H00B(0.4423) H00W(0.3403) H00Y(0.3595) H011(0.2769) H012(0.4158) H013(0.3152) H014(0.2515) H01A(0.2595) H01B(0.2703) H01C(0.5978) H01D(0.6104) H01E(0.6201) H01F(0.3615) H01G(0.3927) H01H(0.4227) ; _olex2_date_sample_data_collection 2018-01-30 _olex2_submission_special_instructions 'No special instructions were received' _shelx_fab_file ; -10 -5 -5 0.0344 0.1744 -10 -5 -4 0.1084 -0.2092 -10 -5 -3 0.1142 0.1269 -10 -5 -2 0.2794 0.1318 -10 -5 -1 0.0778 0.1871 -10 -4 -8 -0.0678 -0.0420 -10 -4 -7 0.1445 0.2751 -10 -4 -6 -0.2487 0.1788 -10 -4 -5 -0.0337 0.3147 -10 -4 -4 -0.0467 0.1740 -10 -4 -3 0.0055 0.3746 -10 -4 -2 -0.0298 -0.0467 -10 -4 -1 0.2096 0.4266 -10 -3 -10 -0.4802 -0.0094 -10 -3 -9 -0.0190 -0.1943 -10 -3 -8 -0.4069 0.0675 -10 -3 -7 -0.2108 -0.0950 -10 -3 -6 -0.3410 0.0103 -10 -3 -5 -0.0010 0.0900 -10 -3 -4 -0.6217 0.0304 -10 -3 -3 -0.0617 -0.3680 -10 -3 -2 -0.5462 0.0741 -10 -3 -1 -0.1066 0.0795 -10 -2 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3 16 -0.1961 0.1584 6 3 17 -0.0576 -0.4241 6 4 0 0.4133 0.0011 6 4 1 0.1066 -0.1548 6 4 2 0.0549 -0.0186 6 4 3 -0.1222 0.1156 6 4 4 0.0145 0.2120 6 4 5 -0.5548 -0.2076 6 4 6 0.2822 -0.1805 6 4 7 -0.1153 -0.6924 6 4 8 -0.2132 0.2804 6 4 9 -0.2395 -0.0544 6 4 10 0.1553 -0.0220 6 4 11 -0.4411 -0.4732 6 4 12 -0.0018 -0.2960 6 4 13 0.0235 -0.3609 6 5 0 -0.1608 0.0003 6 5 1 -0.1405 0.0649 6 5 2 0.0670 -0.0580 6 5 3 0.1625 0.5399 6 5 4 0.1278 -0.3198 6 5 5 -0.1764 0.0146 6 5 6 0.0945 -0.2057 6 5 7 -0.1394 -0.1638 6 5 8 0.3151 -0.2927 6 5 9 0.2648 0.3620 6 6 0 -0.3973 -0.0004 6 6 1 0.3443 0.0380 6 6 2 -0.3142 0.0317 6 6 3 0.1778 -0.1484 6 6 4 -0.0774 -0.1118 6 6 5 -0.1542 0.2869 6 6 6 -0.2727 0.1412 6 6 7 0.5105 -0.0021 6 6 8 -0.0554 -0.0919 6 6 9 0.1915 0.1639 6 7 0 0.1853 0.0007 6 7 1 -0.0991 -0.5348 6 7 2 -0.1849 -0.2315 6 7 3 -0.0167 -0.0501 6 7 4 -0.0189 0.3015 6 7 5 0.0112 -0.3845 6 8 0 0.0376 -0.0004 6 8 1 0.0829 -0.0691 6 9 0 0.3253 -0.0016 6 9 1 0.1105 0.6261 6 9 2 0.0254 -0.2128 6 10 0 -0.5745 0.0012 6 10 1 -0.3915 0.0941 6 10 2 -0.3663 0.1807 6 10 3 -0.0703 0.3244 6 11 0 -0.1602 0.0005 6 11 1 0.1949 -0.3415 6 11 2 -0.1588 0.0521 6 11 3 -0.1177 -0.5314 6 11 4 -0.2047 -0.3660 7 0 2 -0.0277 0.0010 7 0 3 0.0023 -0.2186 7 0 4 -0.9965 0.0002 7 0 5 0.0025 1.0998 7 0 6 -0.2322 0.0017 7 0 7 0.0004 -0.2820 7 0 8 -0.6583 0.0001 7 0 9 0.0017 0.1235 7 0 10 -0.7802 0.0014 7 0 11 -0.0002 1.6277 7 0 12 0.2799 -0.0015 7 0 13 -0.0002 -0.5661 7 0 14 -0.8158 0.0007 7 0 15 -0.0024 0.8893 7 0 16 0.0629 -0.0008 7 0 17 -0.0016 0.8650 7 0 18 -0.3094 -0.0007 7 0 19 -0.0014 -0.3027 7 0 20 -0.5809 0.0016 7 0 21 -0.0018 0.7310 7 0 22 -0.1276 0.0002 7 0 23 -0.0007 0.1008 7 1 0 0.0009 -0.3238 7 1 3 0.2597 -0.3318 7 1 4 0.0596 -0.2040 7 1 5 0.0173 -0.3659 7 1 6 -0.0277 -0.2816 7 1 7 -0.6942 -1.0154 7 1 8 -1.0172 0.1930 7 1 9 0.8973 -0.0807 7 1 10 0.1033 -0.4938 7 1 11 -0.2740 -0.5669 7 1 12 -0.5938 0.0786 7 1 13 -0.3081 -0.3180 7 1 14 -0.9529 -0.0348 7 1 15 0.8513 0.0460 7 1 16 0.0821 -0.3351 7 1 17 -0.5162 -0.5862 7 1 18 -0.7592 0.2477 7 1 19 0.1083 -0.0831 7 1 20 -0.2982 -0.2522 7 1 21 0.2047 -0.4811 7 1 22 -0.0877 0.0765 7 1 23 -0.2739 -0.3634 7 2 0 0.0038 0.0178 7 2 1 0.1590 0.0018 7 2 4 0.6864 -0.6734 7 2 5 -0.0805 -0.0251 7 2 6 0.5384 0.5678 7 2 7 0.4002 -0.3228 7 2 8 0.2880 -0.0752 7 2 9 0.3893 -0.5839 7 2 10 0.5800 -0.5105 7 2 11 -0.1753 -0.1541 7 2 12 0.1479 1.0732 7 2 13 0.6506 -0.6755 7 2 14 0.1521 -0.4221 7 2 15 -0.1733 -0.5582 7 2 16 0.2851 0.0752 7 2 17 0.2354 -0.2141 7 2 18 0.1618 0.4858 7 2 19 0.1375 -0.5313 7 2 20 0.3747 -0.4178 7 3 0 0.0005 0.7741 7 3 1 0.3835 0.1421 7 3 2 -0.1210 0.1617 7 3 3 0.1206 0.3737 7 3 4 0.1351 0.1454 7 3 5 0.1944 0.3758 7 3 6 0.6070 0.7566 7 3 7 0.1603 0.3906 7 3 8 -0.3610 -0.0664 7 3 9 -0.3132 0.5003 7 3 10 0.7694 0.3811 7 3 11 0.0076 0.0206 7 3 12 0.5689 0.3734 7 3 13 -0.2180 0.2461 7 3 14 -0.0819 0.0177 7 3 15 -0.2987 0.1323 7 3 16 0.8953 0.3660 7 3 17 0.0818 0.0508 7 4 0 -0.0017 0.2821 7 4 1 -0.2099 -0.0283 7 4 2 -0.4026 0.4710 7 4 3 -0.6743 0.2310 7 4 4 -0.0938 0.0512 7 4 5 -0.1932 -0.0826 7 4 6 -0.3765 0.2289 7 4 7 -0.1190 0.2466 7 4 8 -0.4492 0.1300 7 4 9 -0.5840 0.4470 7 4 10 0.0373 -0.4559 7 4 11 -0.0603 -0.0071 7 4 12 -0.2361 0.0961 7 4 13 -0.2681 0.5920 7 5 0 -0.0016 -0.3440 7 5 1 -0.3942 0.1859 7 5 2 -0.0705 -0.2964 7 5 3 -0.1780 -0.1160 7 5 4 -0.0679 -0.2643 7 5 5 -0.4684 -0.6448 7 5 6 -0.0548 -0.2576 7 5 7 0.2033 0.0935 7 5 8 -0.2605 -0.2019 7 5 9 -0.1073 -0.1534 7 6 0 -0.0003 -0.1248 7 6 1 0.3515 -0.1841 7 6 2 0.2851 -0.4491 7 6 3 -0.0754 0.0909 7 6 4 0.0617 -0.2689 7 6 5 0.1972 -0.1430 7 6 6 0.0944 -0.0105 7 6 7 0.3289 -0.1739 7 6 8 0.3482 -0.2513 7 6 9 -0.1428 0.0869 7 7 0 0.0012 -0.1531 7 7 1 0.2773 0.2018 7 7 2 -0.1462 0.1219 7 7 3 0.1855 0.1008 7 7 4 0.3384 0.2835 7 7 5 0.1836 0.0625 7 8 0 0.0010 0.3422 7 8 1 0.0245 0.1868 7 8 2 0.2137 0.0027 7 9 0 -0.0009 -0.2122 7 9 1 0.0335 -0.1903 7 9 2 -0.0750 0.3291 7 10 0 0.0003 -0.0044 7 10 1 -0.2919 0.1192 7 10 2 0.1172 0.0745 7 10 3 0.1575 -0.1570 7 10 4 0.0053 -0.0400 8 0 1 -0.0009 -0.1222 8 0 2 -0.3815 -0.0016 8 0 3 0.0027 -0.0363 8 0 4 -0.2771 -0.0003 8 0 5 -0.0023 0.1955 8 0 6 0.2769 0.0003 8 0 7 0.0002 -0.9565 8 0 8 -0.4613 0.0018 8 0 9 -0.0009 0.4861 8 0 10 0.1388 0.0014 8 0 11 -0.0004 -0.3702 8 0 12 0.0511 0.0024 8 0 13 -0.0011 -0.7330 8 0 14 -0.4994 0.0027 8 0 15 -0.0002 0.7318 8 0 16 0.0417 0.0004 8 0 17 0.0013 -0.6442 8 0 18 -0.2917 0.0016 8 0 19 0.0002 0.0656 8 0 20 -0.1761 -0.0001 8 1 0 0.0952 0.0024 8 1 2 -0.1072 0.0339 8 1 3 0.3507 0.0791 8 1 4 0.3291 -0.1587 8 1 5 -0.3112 -0.3559 8 1 6 -0.0088 0.0109 8 1 7 0.2045 -0.0756 8 1 8 0.0830 0.0137 8 1 9 0.4722 0.2542 8 1 10 0.6429 -0.2546 8 1 11 -0.6649 -0.4401 8 1 12 -0.3132 0.2068 8 1 13 0.6108 0.1108 8 1 14 0.3921 -0.0632 8 1 15 -0.0627 -0.1994 8 1 16 0.1620 0.0154 8 1 17 -0.3221 -0.3307 8 1 18 -0.2625 0.0923 8 1 19 0.4010 -0.0903 8 1 20 0.3063 0.0677 8 2 0 0.0189 0.0020 8 2 1 0.1695 -0.0893 8 2 2 0.3816 0.0323 8 2 3 0.0784 0.0834 8 2 4 0.2624 0.0092 8 2 5 -0.1053 0.1389 8 2 6 -0.1477 0.6087 8 2 7 0.4460 -0.1200 8 2 8 0.1999 -0.4375 8 2 9 -0.1403 0.4054 8 2 10 -0.0052 0.4755 8 2 11 0.0333 0.0908 8 2 12 -0.0241 0.2689 8 2 13 0.2098 -0.0435 8 2 14 0.2759 -0.5000 8 2 15 -0.2989 0.2688 8 2 16 0.0553 0.5896 8 2 17 0.0057 -0.0655 8 2 18 0.2558 -0.2498 8 2 19 -0.1199 -0.0227 8 2 20 0.2167 -0.0436 8 3 0 0.1963 0.0013 8 3 1 0.0466 0.3242 8 3 2 -0.0745 -0.2076 8 3 3 -0.1861 0.0820 8 3 4 0.3542 0.4257 8 3 5 -0.2477 0.1773 8 3 6 -0.2431 0.0971 8 3 7 -0.1488 0.0301 8 3 8 -0.1858 -0.0816 8 3 9 -0.2830 -0.0104 8 3 10 0.3990 0.4554 8 3 11 -0.0733 -0.0170 8 3 12 -0.5832 -0.2261 8 3 13 -0.1968 0.0715 8 3 14 0.2108 0.0156 8 3 15 -0.0180 0.1219 8 3 16 0.1083 -0.0374 8 4 0 -0.2952 -0.0006 8 4 1 -0.3214 0.1659 8 4 2 -0.2180 -0.2017 8 4 3 -0.1080 0.2888 8 4 4 -0.0229 -0.2305 8 4 5 0.0979 -0.0726 8 4 6 -0.2092 -0.0222 8 4 7 -0.4658 0.2293 8 4 8 0.1246 -0.5869 8 4 9 -0.0550 -0.1039 8 4 10 0.0769 -0.0174 8 4 11 -0.0045 -0.0018 8 4 12 -0.0925 -0.0863 8 5 0 -0.4026 -0.0005 8 5 1 0.2332 -0.0548 8 5 2 -0.2784 0.0508 8 5 3 0.0227 -0.3852 8 5 4 -0.0690 -0.2834 8 5 5 0.3274 0.0233 8 5 6 -0.3409 -0.1208 8 5 7 0.3096 0.2078 8 5 8 -0.0609 -0.1515 8 5 9 0.0569 -0.1885 8 6 0 0.3154 -0.0002 8 6 1 -0.0101 -0.3745 8 6 2 0.0382 -0.0569 8 6 3 0.0207 -0.2900 8 6 4 -0.1039 0.3687 8 6 5 0.2846 -0.4019 8 6 6 0.1861 0.2004 8 6 7 0.1188 0.0549 8 6 8 -0.1809 0.1000 8 6 9 0.0766 -0.3081 8 7 0 0.1916 -0.0007 8 7 1 -0.0713 0.0491 8 7 2 0.5747 0.2006 8 7 3 -0.2177 -0.0007 8 7 4 0.3144 -0.0037 8 7 5 0.0167 -0.0374 8 8 0 0.1991 -0.0008 8 8 1 -0.0309 0.5288 8 8 2 -0.0250 -0.1302 8 8 3 0.0596 0.1885 8 9 0 -0.4170 0.0010 8 9 1 -0.1999 0.0180 8 9 2 -0.3528 0.1561 8 9 3 0.1255 0.1880 8 9 4 -0.3840 -0.1592 9 0 1 0.0034 -0.3087 9 0 2 -0.0187 0.0005 9 0 3 0.0005 0.1661 9 0 4 -0.2041 0.0004 9 0 5 0.0013 -0.3167 9 0 6 -0.1705 0.0015 9 0 7 0.0030 -0.3217 9 0 8 -0.4448 0.0006 9 0 9 0.0012 0.2592 9 0 10 -0.1069 0.0005 9 0 11 0.0005 -0.7730 9 0 12 -0.4690 0.0009 9 0 13 -0.0009 0.0839 9 0 14 -0.3411 -0.0009 9 0 15 -0.0002 -0.2494 9 0 16 -0.0460 -0.0006 9 0 17 -0.0024 -0.5362 9 1 0 0.0000 -0.2911 9 1 1 0.0695 -0.0445 9 1 2 -0.0365 0.0272 9 1 3 0.1526 -0.0687 9 1 4 0.3567 -0.1035 9 1 5 -0.1879 -0.2688 9 1 6 -0.0836 -0.0497 9 1 7 0.4474 -0.1211 9 1 8 0.3768 -0.0168 9 1 9 -0.2043 -0.3789 9 1 10 0.2014 -0.0478 9 1 11 0.0591 -0.3903 9 1 12 0.0337 0.1293 9 1 13 0.3732 -0.1189 9 1 14 0.5165 -0.1063 9 1 15 -0.2751 -0.3933 9 1 16 0.0656 -0.0116 9 2 0 -0.0023 0.3415 9 2 1 0.1579 0.0958 9 2 2 0.2236 -0.0898 9 2 3 0.2525 0.1996 9 2 4 -0.0858 0.2809 9 2 5 0.0560 -0.0176 9 2 6 0.2651 0.1178 9 2 7 0.1345 0.3110 9 2 8 0.2832 -0.1101 9 2 9 -0.1244 0.2430 9 2 10 0.1605 0.5238 9 2 11 0.1441 0.0063 9 2 12 0.3962 -0.1900 9 2 13 -0.0513 0.3723 9 2 14 0.1922 0.2592 9 2 15 -0.0951 0.1606 9 2 16 0.1914 0.2165 9 3 0 -0.0015 0.1911 9 3 1 -0.0525 -0.2580 9 3 2 -0.0648 0.3072 9 3 3 -0.3145 0.1332 9 3 4 -0.0840 0.2662 9 3 5 -0.0098 0.1966 9 3 6 -0.4253 -0.0227 9 3 7 -0.1179 0.0181 9 3 8 0.1261 0.1916 9 3 9 -0.2706 0.2756 9 3 10 -0.3437 -0.0310 9 3 11 -0.0576 0.1841 9 3 12 -0.2197 -0.1104 9 3 13 -0.2536 0.2533 9 3 14 0.0517 0.1433 9 3 15 -0.1428 0.2437 9 4 0 -0.0002 -0.1685 9 4 1 -0.4603 0.0660 9 4 2 -0.0964 -0.1426 9 4 3 -0.0113 -0.1819 9 4 4 0.0599 0.0900 9 4 5 -0.3704 -0.2084 9 4 6 -0.1201 -0.3208 9 4 7 -0.1233 -0.1058 9 4 8 -0.0741 -0.0919 9 4 9 0.1016 -0.2442 9 4 10 -0.1898 0.0116 9 4 11 -0.1235 -0.0543 9 4 12 -0.1402 -0.4196 9 5 0 0.0002 -0.1008 9 5 1 0.0476 -0.0854 9 5 2 0.2103 -0.4677 9 5 3 0.0272 -0.0162 9 5 4 0.0930 -0.3070 9 5 5 0.1214 0.0951 9 5 6 0.0695 -0.0070 9 5 7 -0.0648 -0.1267 9 5 8 0.3771 -0.1741 9 5 9 0.2298 -0.0448 9 5 10 -0.0405 0.0026 9 6 0 0.0005 -0.1069 9 6 1 0.3332 0.0935 9 6 2 -0.1596 -0.0006 9 6 3 0.2355 0.0042 9 6 4 0.1198 0.0515 9 6 5 0.2426 0.3145 9 6 6 0.0026 -0.1145 9 6 7 0.0731 0.0856 9 6 8 -0.1040 0.0230 9 6 9 0.0410 0.0302 9 7 0 0.0011 0.3389 9 7 1 0.0440 0.0410 9 7 2 -0.0088 0.2351 9 7 3 0.1347 -0.0004 9 7 4 -0.2203 0.1147 9 7 5 0.1546 -0.0640 10 0 0 0.4309 -0.0002 10 0 1 0.0026 -0.8492 10 0 2 -0.1836 -0.0013 10 0 3 -0.0006 -0.6821 10 0 4 -0.0524 0.0004 10 0 5 0.0018 -0.9836 10 0 6 0.1300 0.0011 10 0 7 -0.0002 -0.4901 10 0 8 -0.2262 0.0013 10 0 9 -0.0013 -0.8013 10 0 10 -0.0591 0.0028 10 0 11 -0.0017 -0.7582 10 0 12 -0.1157 0.0021 10 1 0 0.6642 0.0005 10 1 1 0.0737 -0.0413 10 1 2 0.8883 0.2460 10 1 3 -0.0830 0.1698 10 1 4 0.7071 -0.2329 10 1 5 0.1193 -0.1348 10 1 6 0.6414 0.1223 10 1 7 0.0621 -0.0858 10 1 8 0.8303 0.0349 10 1 9 -0.1373 -0.0754 10 1 10 0.4775 -0.0601 10 1 11 0.2164 -0.0989 10 2 0 0.1672 0.0001 10 2 1 0.2706 0.7600 10 2 2 -0.0925 -0.0077 10 2 3 -0.0914 0.5707 10 2 4 0.0334 0.1625 10 2 5 -0.1856 0.6578 10 2 6 0.1663 -0.1010 10 2 7 0.1283 0.6698 10 2 8 0.0118 0.1944 10 2 9 -0.0478 0.4072 10 2 10 0.1543 0.0442 10 2 11 0.0047 0.5990 10 3 0 -0.5360 -0.0022 10 3 1 -0.1066 -0.0795 10 3 2 -0.5462 -0.0741 10 3 3 -0.0617 0.3680 10 3 4 -0.6217 -0.0304 10 3 5 -0.0010 -0.0900 10 3 6 -0.3410 -0.0103 10 3 7 -0.2108 0.0950 10 3 8 -0.4069 -0.0675 10 3 9 -0.0190 0.1943 10 3 10 -0.4802 0.0094 10 4 0 -0.3208 -0.0005 10 4 1 0.2096 -0.4266 10 4 2 -0.0298 0.0467 10 4 3 0.0055 -0.3746 10 4 4 -0.0467 -0.1740 10 4 5 -0.0337 -0.3147 10 4 6 -0.2487 -0.1788 10 4 7 0.1445 -0.2751 10 4 8 -0.0678 0.0420 10 5 0 0.2798 0.0008 10 5 1 0.0778 -0.1871 10 5 2 0.2794 -0.1318 10 5 3 0.1142 -0.1269 10 5 4 0.1084 0.2092 10 5 5 0.0344 -0.1744 0 0 0 0.0 0.0 ; _shelx_shelxl_version_number 2014/7 _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. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 O001 O 0.4976(3) 0.0275(3) 0.54445(11) 0.0262(7) Uani 1 1 d . . . . . O002 O 0.7300(3) 0.2091(2) 0.51933(12) 0.0256(7) Uani 1 1 d . . . . . O003 O 0.7027(4) -0.0793(3) 0.54457(12) 0.0291(7) Uani 1 1 d . . . . . O004 O 0.4273(4) 0.0693(2) 0.39292(12) 0.0278(7) Uani 1 1 d . . . . . O005 O 0.2790(4) 0.6392(2) 0.31013(12) 0.0299(8) Uani 1 1 d . . . . . O006 O 0.2344(4) 0.8459(3) 0.38469(13) 0.0341(8) Uani 1 1 d . . . . . O007 O 0.6106(4) 0.7736(3) 0.42733(12) 0.0330(9) Uani 1 1 d . . . . . O008 O 0.9856(4) 0.4034(3) 0.28169(13) 0.0329(8) Uani 1 1 d . . . . . H00C H 1.0413 0.4506 0.2975 0.049 Uiso 1 1 d G . . . . H00E H 1.0324 0.3706 0.2570 0.049 Uiso 1 1 d G . . . . N009 N 0.5794(4) 0.1403(3) 0.45599(14) 0.0195(8) Uani 1 1 d . . . . . N00A N 0.4550(4) 0.7038(3) 0.36514(14) 0.0222(8) Uani 1 1 d . . . . . O00B O 0.2495(4) 0.9229(3) 0.30394(14) 0.0421(9) Uani 1 1 d . . . . . N00C N 0.8017(4) 0.0284(3) 0.34786(14) 0.0263(9) Uani 1 1 d . . . . . N00D N 0.8870(5) 0.2061(3) 0.33649(16) 0.0331(10) Uani 1 1 d . . . . . H00D H 0.9158 0.2691 0.3219 0.040 Uiso 1 1 calc R . . . . C00E C 0.5194(4) 0.3659(3) 0.42259(16) 0.0165(9) Uani 1 1 d . . . . . N00F N 0.8274(5) 0.6119(4) 0.28034(17) 0.0409(11) Uani 1 1 d . . . . . H00F H 0.8723 0.5479 0.2747 0.049 Uiso 1 1 calc R . . . . C00G C 0.6362(5) 0.0230(3) 0.46611(16) 0.0194(9) Uani 1 1 d . . . . . H00G H 0.5776 -0.0304 0.4450 0.023 Uiso 1 1 calc R . . . . C00H C 0.6453(5) 0.2305(3) 0.48344(16) 0.0198(9) Uani 1 1 d . . . . . C00I C 0.4815(5) 0.1527(3) 0.41396(16) 0.0185(9) Uani 1 1 d . . . . . C00J C 0.6772(5) 0.4417(3) 0.49103(16) 0.0201(9) Uani 1 1 d . . . . . H00J H 0.7367 0.4299 0.5202 0.024 Uiso 1 1 calc R . . . . C00K C 0.4929(5) 0.4798(3) 0.40461(16) 0.0182(9) Uani 1 1 d . . . . . C00L C 0.3951(5) 0.4975(4) 0.36259(16) 0.0195(9) Uani 1 1 d . . . . . C00M C 0.6127(5) 0.3486(3) 0.46619(16) 0.0189(9) Uani 1 1 d . . . . . N00N N 0.7839(5) 0.7909(3) 0.30615(16) 0.0363(10) Uani 1 1 d . . . . . C00O C 0.5634(5) 0.5729(4) 0.42964(16) 0.0205(9) Uani 1 1 d . . . . . C00P C 0.6203(5) -0.0143(4) 0.52312(17) 0.0227(10) Uani 1 1 d . . . . . C00Q C 0.8285(5) 0.0740(4) 0.39769(17) 0.0240(10) Uani 1 1 d . . . . . C00R C 0.4492(5) 0.2731(3) 0.39719(16) 0.0199(9) Uani 1 1 d . . . . . C00S C 0.3255(5) 0.4049(3) 0.33945(16) 0.0210(9) Uani 1 1 d . . . . . H00S H 0.2595 0.4175 0.3123 0.025 Uiso 1 1 calc R . . . . C00T C 0.3692(5) 0.6159(4) 0.34372(17) 0.0222(10) Uani 1 1 d . . . . . C00U C 0.6529(5) 0.5542(4) 0.47218(16) 0.0225(10) Uani 1 1 d . . . . . H00U H 0.6977 0.6165 0.4886 0.027 Uiso 1 1 calc R . . . . C00V C 0.7954(5) 0.0106(4) 0.44748(17) 0.0230(9) Uani 1 1 d . . . . . H00A H 0.8596 0.0388 0.4750 0.028 Uiso 1 1 calc R . . . . H00B H 0.8165 -0.0707 0.4423 0.028 Uiso 1 1 calc R . . . . C00W C 0.3534(5) 0.2918(4) 0.35650(16) 0.0204(9) Uani 1 1 d . . . . . H00W H 0.3073 0.2297 0.3403 0.024 Uiso 1 1 calc R . . . . C00X C 0.3013(6) 0.8671(4) 0.33877(18) 0.0283(10) Uani 1 1 d . . . . . C00Y C 0.4515(5) 0.8167(4) 0.33872(18) 0.0245(10) Uani 1 1 d . . . . . H00Y H 0.5130 0.8689 0.3595 0.029 Uiso 1 1 calc R . . . . C00Z C 0.5469(5) 0.6910(4) 0.40887(17) 0.0234(10) Uani 1 1 d . . . . . C010 C 0.6603(6) 0.7462(4) 0.28370(18) 0.0306(11) Uani 1 1 d . . . . . C011 C 0.8405(5) 0.1114(4) 0.31322(19) 0.0302(11) Uani 1 1 d . . . . . H011 H 0.8349 0.1027 0.2769 0.036 Uiso 1 1 calc R . . . . C012 C 0.8795(5) 0.1820(4) 0.38931(18) 0.0270(10) Uani 1 1 d . . . . . H012 H 0.9061 0.2332 0.4158 0.032 Uiso 1 1 calc R . . . . C013 C 0.8829(6) 0.7065(4) 0.30310(19) 0.0351(12) Uani 1 1 d . . . . . H013 H 0.9783 0.7126 0.3152 0.042 Uiso 1 1 calc R . . . . C014 C 0.6855(6) 0.6368(4) 0.2678(2) 0.0359(12) Uani 1 1 d . . . . . H014 H 0.6192 0.5877 0.2515 0.043 Uiso 1 1 calc R . . . . C015 C 0.5188(6) 0.8111(4) 0.28318(17) 0.0302(11) Uani 1 1 d . . . . . H01A H 0.4511 0.7732 0.2595 0.036 Uiso 1 1 calc R . . . . H01B H 0.5354 0.8888 0.2703 0.036 Uiso 1 1 calc R . . . . C016 C 0.4688(6) -0.0117(5) 0.59771(18) 0.0376(12) Uani 1 1 d . . . . . H01C H 0.4577 -0.0941 0.5978 0.056 Uiso 1 1 calc GR . . . . H01D H 0.3808 0.0236 0.6104 0.056 Uiso 1 1 calc GR . . . . H01E H 0.5488 0.0095 0.6201 0.056 Uiso 1 1 calc GR . . . . C017 C 0.0951(6) 0.9009(6) 0.3909(2) 0.0559(18) Uani 1 1 d . . . . . H01F H 0.0340 0.8821 0.3615 0.084 Uiso 1 1 calc GR . . . . H01G H 0.1081 0.9831 0.3927 0.084 Uiso 1 1 calc GR . . . . H01H H 0.0500 0.8742 0.4227 0.084 Uiso 1 1 calc GR . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O001 0.0291(17) 0.0294(16) 0.0199(15) 0.0050(13) 0.0001(14) 0.0005(14) O002 0.0300(17) 0.0180(15) 0.0288(17) 0.0017(13) -0.0073(14) -0.0006(14) O003 0.0360(19) 0.0239(15) 0.0273(16) 0.0048(14) -0.0064(16) 0.0039(15) O004 0.0341(18) 0.0168(16) 0.0324(17) -0.0004(14) -0.0094(15) -0.0009(14) O005 0.0418(19) 0.0188(15) 0.0292(17) -0.0005(14) -0.0119(16) 0.0035(15) O006 0.0289(17) 0.0318(18) 0.041(2) -0.0079(15) -0.0033(16) 0.0082(16) O007 0.047(2) 0.0140(15) 0.0375(19) -0.0004(14) -0.0159(17) -0.0027(16) O008 0.041(2) 0.0266(17) 0.0308(18) -0.0049(15) 0.0021(16) 0.0001(16) N009 0.0229(18) 0.0139(17) 0.0216(18) 0.0002(15) -0.0034(16) 0.0009(15) N00A 0.029(2) 0.0151(17) 0.0224(18) 0.0021(15) -0.0030(16) 0.0039(16) O00B 0.051(2) 0.0270(17) 0.048(2) 0.0036(17) -0.0216(19) 0.0099(18) N00C 0.024(2) 0.029(2) 0.026(2) 0.0021(17) -0.0001(17) 0.0028(17) N00D 0.044(2) 0.023(2) 0.033(2) 0.0085(18) 0.008(2) -0.0044(19) C00E 0.016(2) 0.0146(19) 0.019(2) 0.0003(17) 0.0018(17) 0.0044(17) N00F 0.050(3) 0.026(2) 0.047(3) 0.005(2) 0.014(2) 0.003(2) C00G 0.023(2) 0.0140(19) 0.021(2) 0.0016(17) -0.0032(19) 0.0038(18) C00H 0.020(2) 0.020(2) 0.019(2) 0.0008(18) 0.0008(19) -0.0009(18) C00I 0.019(2) 0.016(2) 0.021(2) 0.0010(18) 0.0016(18) -0.0005(18) C00J 0.020(2) 0.021(2) 0.018(2) 0.0007(17) -0.0032(18) 0.0019(18) C00K 0.021(2) 0.0163(19) 0.017(2) 0.0003(17) 0.0032(17) 0.0018(18) C00L 0.020(2) 0.019(2) 0.019(2) -0.0028(18) 0.0013(18) 0.0043(18) C00M 0.020(2) 0.019(2) 0.018(2) -0.0008(17) -0.0003(17) 0.0007(18) N00N 0.048(3) 0.027(2) 0.034(2) 0.0031(18) -0.004(2) -0.002(2) C00O 0.022(2) 0.017(2) 0.022(2) 0.0000(18) 0.0012(19) 0.0021(19) C00P 0.027(2) 0.018(2) 0.023(2) 0.0005(19) -0.0021(19) -0.002(2) C00Q 0.025(2) 0.021(2) 0.026(2) -0.0013(19) 0.0003(19) 0.006(2) C00R 0.023(2) 0.019(2) 0.018(2) -0.0002(18) -0.0001(19) -0.0001(19) C00S 0.023(2) 0.021(2) 0.019(2) -0.0022(18) -0.0013(18) 0.0030(19) C00T 0.028(2) 0.019(2) 0.020(2) -0.0036(18) -0.004(2) 0.0033(19) C00U 0.024(2) 0.020(2) 0.024(2) -0.0030(18) -0.0002(19) -0.0013(18) C00V 0.027(2) 0.016(2) 0.026(2) 0.0039(18) -0.002(2) 0.0036(19) C00W 0.023(2) 0.019(2) 0.020(2) -0.0041(18) -0.0009(18) 0.0000(19) C00X 0.039(3) 0.017(2) 0.029(2) -0.005(2) -0.008(2) 0.002(2) C00Y 0.032(2) 0.013(2) 0.028(2) 0.0000(19) -0.006(2) 0.0019(19) C00Z 0.025(2) 0.021(2) 0.025(2) -0.0017(19) -0.0034(19) 0.003(2) C010 0.045(3) 0.023(2) 0.024(2) 0.006(2) 0.004(2) -0.002(2) C011 0.030(3) 0.032(3) 0.029(2) 0.005(2) 0.001(2) -0.001(2) C012 0.030(2) 0.022(2) 0.029(2) -0.001(2) -0.001(2) 0.002(2) C013 0.040(3) 0.031(3) 0.035(3) 0.007(2) 0.009(2) 0.006(2) C014 0.047(3) 0.023(2) 0.038(3) -0.002(2) 0.015(2) -0.003(2) C015 0.041(3) 0.024(2) 0.026(2) 0.006(2) -0.003(2) -0.003(2) C016 0.042(3) 0.047(3) 0.024(2) 0.007(2) 0.005(2) -0.007(3) C017 0.034(3) 0.071(4) 0.062(4) -0.026(4) -0.006(3) 0.018(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C00P O001 C016 114.7(4) . . ? C00X O006 C017 114.9(4) . . ? H00C O008 H00E 109.5 . . ? C00H N009 C00G 116.7(3) . . ? C00H N009 C00I 125.6(3) . . ? C00I N009 C00G 116.9(3) . . ? C00T N00A C00Y 117.2(3) . . ? C00T N00A C00Z 124.8(4) . . ? C00Z N00A C00Y 118.0(4) . . ? C011 N00C C00Q 106.0(4) . . ? C011 N00D H00D 127.7 . . ? C011 N00D C012 104.7(4) . . ? C012 N00D H00D 127.7 . . ? C00M C00E C00K 119.2(4) . . ? C00R C00E C00K 118.9(4) . . ? C00R C00E C00M 121.9(4) . . ? C013 N00F H00F 126.6 . . ? C013 N00F C014 106.8(4) . . ? C014 N00F H00F 126.6 . . ? N009 C00G H00G 106.9 . . ? N009 C00G C00P 113.2(3) . . ? N009 C00G C00V 111.5(3) . . ? C00P C00G H00G 106.9 . . ? C00P C00G C00V 111.0(3) . . ? C00V C00G H00G 106.9 . . ? O002 C00H N009 119.7(4) . . ? O002 C00H C00M 122.8(4) . . ? N009 C00H C00M 117.4(4) . . ? O004 C00I N009 121.2(4) . . ? O004 C00I C00R 122.6(4) . . ? N009 C00I C00R 116.2(3) . . ? C00M C00J H00J 120.0 . . ? C00M C00J C00U 119.9(4) . . ? C00U C00J H00J 120.0 . . ? C00L C00K C00E 119.3(4) . . ? C00L C00K C00O 121.5(4) . . ? C00O C00K C00E 119.2(4) . . ? C00K C00L C00T 119.0(4) . . ? C00S C00L C00K 120.3(4) . . ? C00S C00L C00T 120.7(4) . . ? C00E C00M C00H 119.3(4) . . ? C00J C00M C00E 120.5(4) . . ? C00J C00M C00H 120.2(4) . . ? C013 N00N C010 105.1(4) . . ? C00K C00O C00Z 120.1(4) . . ? C00U C00O C00K 120.6(4) . . ? C00U C00O C00Z 119.3(4) . . ? O001 C00P C00G 111.4(4) . . ? O003 C00P O001 124.9(4) . . ? O003 C00P C00G 123.6(4) . . ? N00C C00Q C00V 123.2(4) . . ? C012 C00Q N00C 105.5(4) . . ? C012 C00Q C00V 131.2(4) . . ? C00E C00R C00I 119.5(4) . . ? C00W C00R C00E 121.2(4) . . ? C00W C00R C00I 119.3(4) . . ? C00L C00S H00S 119.7 . . ? C00L C00S C00W 120.6(4) . . ? C00W C00S H00S 119.7 . . ? O005 C00T N00A 119.6(4) . . ? O005 C00T C00L 122.9(4) . . ? N00A C00T C00L 117.4(4) . . ? C00J C00U H00U 119.7 . . ? C00O C00U C00J 120.6(4) . . ? C00O C00U H00U 119.7 . . ? C00G C00V H00A 108.8 . . ? C00G C00V H00B 108.8 . . ? C00Q C00V C00G 114.0(4) . . ? C00Q C00V H00A 108.8 . . ? C00Q C00V H00B 108.8 . . ? H00A C00V H00B 107.6 . . ? C00R C00W C00S 119.7(4) . . ? C00R C00W H00W 120.1 . . ? C00S C00W H00W 120.1 . . ? O006 C00X C00Y 110.5(4) . . ? O00B C00X O006 124.2(5) . . ? O00B C00X C00Y 125.2(5) . . ? N00A C00Y C00X 111.5(4) . . ? N00A C00Y H00Y 106.8 . . ? N00A C00Y C015 111.8(3) . . ? C00X C00Y H00Y 106.8 . . ? C00X C00Y C015 112.7(4) . . ? C015 C00Y H00Y 106.8 . . ? O007 C00Z N00A 120.8(4) . . ? O007 C00Z C00O 122.9(4) . . ? N00A C00Z C00O 116.3(4) . . ? N00N C010 C015 122.0(4) . . ? C014 C010 N00N 109.7(5) . . ? C014 C010 C015 128.0(5) . . ? N00C C011 H011 123.7 . . ? N00D C011 N00C 112.6(4) . . ? N00D C011 H011 123.7 . . ? N00D C012 H012 124.5 . . ? C00Q C012 N00D 111.1(4) . . ? C00Q C012 H012 124.5 . . ? N00F C013 H013 124.3 . . ? N00N C013 N00F 111.4(5) . . ? N00N C013 H013 124.3 . . ? N00F C014 H014 126.6 . . ? C010 C014 N00F 106.9(5) . . ? C010 C014 H014 126.6 . . ? C00Y C015 H01A 109.4 . . ? C00Y C015 H01B 109.4 . . ? C010 C015 C00Y 111.1(4) . . ? C010 C015 H01A 109.4 . . ? C010 C015 H01B 109.4 . . ? H01A C015 H01B 108.0 . . ? O001 C016 H01C 109.5 . . ? O001 C016 H01D 109.5 . . ? O001 C016 H01E 109.5 . . ? H01C C016 H01D 109.5 . . ? H01C C016 H01E 109.5 . . ? H01D C016 H01E 109.5 . . ? O006 C017 H01F 109.5 . . ? O006 C017 H01G 109.5 . . ? O006 C017 H01H 109.5 . . ? H01F C017 H01G 109.5 . . ? H01F C017 H01H 109.5 . . ? H01G C017 H01H 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O001 C00P 1.340(5) . ? O001 C016 1.453(5) . ? O002 C00H 1.224(5) . ? O003 C00P 1.197(5) . ? O004 C00I 1.210(5) . ? O005 C00T 1.219(5) . ? O006 C00X 1.342(6) . ? O006 C017 1.436(6) . ? O007 C00Z 1.215(5) . ? O008 H00C 0.8498 . ? O008 H00E 0.8501 . ? N009 C00G 1.477(5) . ? N009 C00H 1.394(5) . ? N009 C00I 1.403(5) . ? N00A C00T 1.397(6) . ? N00A C00Y 1.471(5) . ? N00A C00Z 1.403(5) . ? O00B C00X 1.195(5) . ? N00C C00Q 1.395(6) . ? N00C C011 1.352(6) . ? N00D H00D 0.8600 . ? N00D C011 1.317(6) . ? N00D C012 1.374(6) . ? C00E C00K 1.417(5) . ? C00E C00M 1.414(6) . ? C00E C00R 1.409(6) . ? N00F H00F 0.8600 . ? N00F C013 1.339(7) . ? N00F C014 1.371(7) . ? C00G H00G 0.9800 . ? C00G C00P 1.520(6) . ? C00G C00V 1.541(6) . ? C00H C00M 1.467(6) . ? C00I C00R 1.488(5) . ? C00J H00J 0.9300 . ? C00J C00M 1.382(6) . ? C00J C00U 1.406(6) . ? C00K C00L 1.410(6) . ? C00K C00O 1.409(6) . ? C00L C00S 1.379(6) . ? C00L C00T 1.472(6) . ? N00N C010 1.371(6) . ? N00N C013 1.337(6) . ? C00O C00U 1.375(6) . ? C00O C00Z 1.474(6) . ? C00Q C00V 1.495(6) . ? C00Q C012 1.352(6) . ? C00R C00W 1.374(6) . ? C00S H00S 0.9300 . ? C00S C00W 1.403(6) . ? C00U H00U 0.9300 . ? C00V H00A 0.9700 . ? C00V H00B 0.9700 . ? C00W H00W 0.9300 . ? C00X C00Y 1.496(7) . ? C00Y H00Y 0.9800 . ? C00Y C015 1.543(7) . ? C010 C014 1.349(6) . ? C010 C015 1.499(7) . ? C011 H011 0.9300 . ? C012 H012 0.9300 . ? C013 H013 0.9300 . ? C014 H014 0.9300 . ? C015 H01A 0.9700 . ? C015 H01B 0.9700 . ? C016 H01C 0.9600 . ? C016 H01D 0.9600 . ? C016 H01E 0.9600 . ? C017 H01F 0.9600 . ? C017 H01G 0.9600 . ? C017 H01H 0.9600 . ? loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 0 0 -3 0.33 0.21 0 0 -4 681.19 11.31 0 0 -5 1.35 0.37 0 0 -6 44.42 1.56 0 0 -7 7.98 0.79 0 0 -8 215.12 4.79 0 0 -9 1.06 0.53 0 0 -10 253.14 5.71 0 0 -11 4.3 0.77 0 0 -12 257.35 6.12 0 0 -13 9.67 1.18 0 0 -14 137.66 4.33 0 0 -15 8.95 1.24 0 0 -16 1017.34 19.05 0 0 -17 6.06 1.17 0 0 -18 2.57 0.93 0 0 -19 0.41 0.78 0 0 -20 70.45 3.57 0 0 -21 0.86 0.77 0 0 -22 6.07 1.27 0 0 -23 0.73 0.88 0 0 -24 43.97 3.16 0 0 -25 1.69 1 0 0 -26 29.85 2.76 0 0 -27 2.01 1.07 0 0 -28 0.44 0.93 0 0 -29 0.31 0.98 0 0 -30 2.33 1.28 0 1 -1 140.79 2.61 0 1 -2 3.58 0.34 0 1 -3 2500.9 39.26 0 1 -4 206.17 4.16 0 -1 -4 204.2 3.69 0 1 -5 299.37 5.82 0 -1 -5 297.74 5.34 0 -1 -6 892.11 14.74 0 1 -6 902.82 15.3 0 1 -7 1161.48 19.43 0 -1 -7 1143.05 18.88 0 1 -8 28.85 1.51 0 -1 -8 25.03 1.19 0 1 -9 2.53 0.66 0 -1 -9 3.84 0.59 0 1 -10 225.04 5.47 0 -1 -10 225.6 5.11 0 -1 -11 62.9 2.3 0 1 -11 59.11 2.51 0 1 -12 97.99 3.42 0 -1 -12 94.53 3.08 0 1 -13 1.54 0.75 0 -1 -13 0.66 0.53 0 1 -14 199.36 5.59 0 -1 -14 191.95 5.17 0 1 -15 378.89 8.81 0 -1 -15 369.16 8.37 0 -1 -16 161.33 4.89 0 1 -16 158.87 5.14 0 -1 -17 10.17 1.23 0 1 -17 10.46 1.35 0 -1 -18 4.75 0.98 0 1 -18 3.96 1.02 0 1 -19 7.32 1.23 0 -1 -19 9.66 1.28 0 -1 -20 62.35 3.22 0 1 -20 60.9 3.4 0 1 -21 1.38 0.94 0 -1 -21 -0.15 0.7 0 1 -22 19.68 2.08 0 -1 -22 17.27 1.9 0 -1 -23 0.49 0.76 0 1 -23 1.4 0.95 0 1 -24 61.12 3.75 0 -1 -24 57.92 3.58 0 1 -25 16.96 2.11 0 -1 -25 19.2 2.12 0 1 -26 -1.11 0.99 0 -1 -26 -0.6 0.77 0 1 -27 -0.93 0.99 0 1 -28 6.21 1.54 0 1 -29 1.69 1.07 0 1 -30 1.67 1.13 0 2 0 34.49 0.94 0 2 -1 63.84 1.58 0 2 -2 1320.04 21.22 0 2 -3 129.6 2.99 0 2 -4 45.35 1.64 0 2 -5 228.8 4.95 0 -2 -5 230.34 4.04 0 2 -6 54.86 2.04 0 -2 -6 54.78 1.43 0 -2 -7 0.31 0.25 0 2 -7 1.4 0.56 0 -2 -8 1.06 0.32 0 2 -8 1.63 0.65 0 -2 -9 7.19 0.66 0 2 -9 6.44 0.91 0 2 -10 239.74 5.86 0 -2 -10 232.35 5.06 0 -2 -11 1.22 0.44 0 2 -11 0.55 0.64 0 -2 -12 147.04 3.92 0 2 -12 153.75 4.63 0 2 -13 35.08 2.13 0 -2 -13 31.45 1.69 0 2 -14 229.43 6.23 0 -2 -14 216.87 5.47 0 -2 -15 96.97 3.39 0 2 -15 102.67 3.95 0 2 -16 35.72 2.4 0 -2 -16 35.25 2.06 0 -2 -17 6.34 0.99 0 2 -17 8.08 1.36 0 2 -18 18.35 1.92 0 -2 -18 16.64 1.52 0 -2 -19 88.61 3.68 0 2 -19 97.03 4.33 0 -2 -20 86.81 3.79 0 2 -20 88.52 4.24 0 -2 -21 23.68 2.02 0 2 -21 24.7 2.34 0 2 -22 44.68 3.14 0 -2 -22 36.84 2.59 0 -2 -23 75.81 3.87 0 2 -23 76.67 4.23 0 2 -24 0.49 0.9 0 2 -25 4.8 1.39 0 2 -26 1.47 1.17 0 2 -27 -0.53 1.09 0 2 -28 3.07 1.36 0 2 -29 0.7 1.05 0 3 0 -0.19 0.22 0 -3 -1 0.79 0.57 0 3 -1 1.07 0.3 0 3 1 1.57 0.23 0 -3 -2 313.65 6.95 0 3 -2 316.17 6.04 0 -3 -3 122.53 3.67 0 3 -3 119.5 3.05 0 -3 -4 193.02 4.91 0 3 -4 193.68 4.39 0 3 -5 44.87 1.85 0 3 -6 144.33 3.85 0 3 -7 350.46 7.47 0 -3 -8 12.52 0.69 0 3 -8 14.61 1.22 0 -3 -9 71.55 2.01 0 3 -9 82.51 2.99 0 3 -10 7.95 1.09 0 -3 -10 6.3 0.6 0 -3 -11 3.95 0.55 0 3 -11 5.09 0.97 0 3 -12 100 3.67 0 -3 -12 85.28 2.66 0 3 -13 5.44 1.03 0 -3 -13 5.12 0.68 0 -3 -14 1.96 0.55 0 3 -14 2.62 0.92 0 3 -15 22.66 1.93 0 -3 -15 18.09 1.33 0 -3 -16 86.42 3.18 0 3 -16 98.44 4.13 0 -3 -17 1.69 0.59 0 3 -17 4.01 1.23 0 -3 -18 7.48 1.1 0 3 -18 14.63 1.84 0 3 -19 16.39 1.98 0 -3 -19 13.18 1.41 0 3 -20 53.06 3.34 0 3 -21 19.23 2.17 0 3 -22 17.07 2.09 0 3 -23 95.13 4.85 0 3 -24 7.52 1.59 0 3 -25 0.98 1.08 0 3 -26 18.33 2.35 0 3 -27 14.87 2.2 0 3 -28 1.3 1.31 0 3 -29 1.35 1.29 0 4 0 9.72 0.63 0 4 1 16.63 0.74 0 -4 -1 15.08 1.4 0 4 -1 17.8 0.94 0 -4 -2 1101.69 20.17 0 4 2 1156.19 17.74 0 4 -2 1124.89 18.64 0 4 -3 464.69 8.7 0 -4 -3 453.97 9.89 0 -4 -4 4.78 1 0 4 -4 3.5 0.62 0 -4 -5 201.81 5.49 0 4 -5 196.32 4.8 0 -4 -6 22.89 1.68 0 4 -6 23.63 1.49 0 4 -7 12.41 1.15 0 -4 -7 12.39 1.25 0 -4 -8 123.57 4.01 0 4 -8 117.48 3.83 0 4 -9 179.22 5.11 0 -4 -9 189.55 5.25 0 4 -10 11.34 1.29 0 4 -11 9.95 1.27 0 4 -12 15.54 1.6 0 4 -13 20.57 1.81 0 4 -14 15.86 1.71 0 4 -15 14.42 1.71 0 4 -16 6.09 1.28 0 4 -17 23.37 2.19 0 4 -18 69.84 3.76 0 4 -19 4.46 1.33 0 4 -20 15.93 2 0 4 -21 8.31 1.59 0 4 -22 1.15 1.01 0 4 -23 15.72 2.08 0 4 -24 37.36 3.17 0 4 -25 145.88 6.51 0 4 -26 182.62 7.57 0 4 -27 63.3 4.45 0 4 -28 5.84 1.83 0 5 0 0.23 0.28 0 5 1 80.91 2.07 0 -5 -1 69.63 3.32 0 5 -1 72.08 2.27 0 5 2 14.17 0.68 0 -5 -2 14.14 1.5 0 5 -2 14.33 0.99 0 -5 -3 456.75 9.41 0 5 -3 452.56 7.64 0 -5 -4 172.72 5.4 0 5 -4 158.65 4.25 0 -5 -5 4.37 1.08 0 5 -5 5.11 0.85 0 -5 -6 735.74 14.71 0 5 -6 717.99 13.66 0 5 -7 693.67 13.35 0 -5 -7 697.35 14.15 0 -5 -8 29.66 2.06 0 5 -8 29.09 1.87 0 5 -9 236.94 6.32 0 -5 -9 243.6 6.65 0 -5 -10 146.31 4.85 0 5 -10 143.94 4.7 0 5 -11 20.86 1.81 0 5 -12 662.15 13.79 0 5 -13 10.69 1.51 0 5 -14 50.09 2.98 0 5 -15 137.43 5.19 0 5 -16 40.86 2.82 0 5 -17 39.69 2.91 0 5 -18 0.31 0.97 0 5 -19 188.13 6.81 0 5 -20 222.08 7.64 0 5 -21 25.56 2.61 0 5 -22 128.29 5.87 0 5 -23 40.12 3.3 0 5 -24 64.53 4.25 0 5 -25 13.64 2.12 0 5 -26 9.63 1.86 0 5 -27 8.03 1.8 0 5 -28 93.93 5.64 0 -6 0 3.57 1.07 0 6 0 5.19 0.59 0 6 1 10.84 0.76 0 6 -1 10.88 0.88 0 -6 -1 9.48 1.42 0 6 2 105.48 2.53 0 6 -2 103.01 3.14 0 -6 -2 107.55 4.49 0 -6 -3 222.53 6.83 0 6 -3 227.32 5.4 0 6 -4 152.18 4.25 0 -6 -4 153.57 5.47 0 6 -5 126.08 3.87 0 -6 -5 116.28 4.73 0 6 -6 16.56 1.41 0 -6 -6 33.22 2.53 0 6 -7 73.44 3.03 0 -6 -7 67.09 3.43 0 6 -8 19.66 1.6 0 -6 -8 16.15 1.73 0 -6 -9 97.68 4.1 0 6 -9 96.77 3.8 0 -6 -10 119.58 4.61 0 6 -10 114.46 4.26 0 -6 -11 2.29 0.93 0 6 -11 2.31 0.87 0 6 -12 1.77 0.89 0 6 -13 15.9 1.72 0 6 -14 52.16 3.11 0 6 -15 11.92 1.65 0 6 -16 10.32 1.66 0 6 -17 14.57 1.95 0 6 -18 64.02 3.79 0 6 -19 7.3 1.5 0 6 -20 -0.92 1.16 0 6 -21 -1.82 1.24 0 6 -22 44.36 3.51 0 6 -23 103.33 5.43 0 6 -24 15.23 2.3 0 6 -25 0.75 1.19 0 6 -26 0.11 1.17 0 6 -27 22.08 2.85 0 7 0 0.09 0.3 0 -7 0 1.7 0.99 0 7 1 88.38 2.6 0 -7 -1 96.87 4.56 0 7 -1 96.32 3.03 0 7 -2 7.04 0.83 0 -7 -2 7.51 1.32 0 7 2 6.09 0.57 0 7 -3 18.27 1.37 0 -7 -3 18.06 1.94 0 -7 -4 145.76 5.66 0 7 -4 142.72 4.3 0 7 -5 7.73 1 0 -7 -5 7.64 1.38 0 -7 -6 -0.28 0.86 0 7 -6 1.59 0.68 0 -7 -7 26.43 2.4 0 7 -7 10.63 1.33 0 -7 -8 243.33 7.51 0 7 -8 244.41 6.71 0 -7 -9 23 2.12 0 7 -9 23.51 1.94 0 7 -10 53.28 2.92 0 -7 -10 53.59 3.22 0 -7 -11 68.39 3.65 0 7 -11 68.83 3.44 0 7 -12 97 4.28 0 -7 -12 103.86 4.52 0 7 -13 0.34 0.87 0 7 -14 5.35 1.24 0 7 -15 3.45 1.18 0 7 -16 1.31 1.03 0 7 -17 0.53 0.95 0 7 -18 8.03 1.63 0 7 -19 22.33 2.43 0 7 -20 -0.42 1.04 0 7 -21 10.23 1.9 0 7 -22 7.14 1.62 0 7 -23 1.33 1.16 0 7 -24 32.95 3.28 0 7 -25 14.27 2.31 0 7 -26 17 2.56 0 -8 0 4.12 1.28 0 -8 -1 31.67 2.81 0 8 -1 31.09 1.7 0 -8 1 29.25 2.75 0 8 -2 10.1 1.06 0 -8 -2 8.72 1.53 0 8 -3 24.17 1.66 0 -8 -3 20.6 2.27 0 8 -4 26.86 1.84 0 -8 -4 26.09 2.47 0 8 -5 18.05 1.54 0 -8 -5 13.72 1.88 0 -8 -6 9.16 1.69 0 8 -6 10.66 1.3 0 8 -7 18.39 1.66 0 -8 -7 18.59 2.13 0 8 -8 28.62 2.14 0 -8 -8 38.91 2.99 0 -8 -9 14.1 1.88 0 8 -9 12.51 1.5 0 -8 -10 70.97 3.97 0 8 -10 64.68 3.38 0 8 -11 0.56 0.73 0 -8 -11 1.8 0.9 0 -8 -12 2.49 1.05 0 8 -12 1.43 0.91 0 8 -13 1.89 0.97 0 -8 -13 1.49 1 0 8 -14 6.19 1.3 0 8 -15 46.33 3.28 0 8 -16 7.86 1.55 0 8 -17 13.4 1.99 0 8 -18 0.2 0.97 0 8 -19 1.43 1.15 0 8 -20 8.66 1.73 0 8 -21 -0.27 1.02 0 8 -22 17.61 2.44 0 8 -23 0.99 1.19 0 8 -24 1.89 1.35 0 -9 0 -0.52 1.1 0 -9 1 129.88 6.17 0 -9 -1 127.72 6.06 0 -9 -2 170.48 7.1 0 -9 -3 101.66 5.31 0 -9 -4 55.06 3.87 0 -9 -5 12.33 1.97 0 9 -5 10.54 1.29 0 9 -6 206.52 6.22 0 -9 -6 203.82 7.7 0 9 -7 98.72 4.1 0 -9 -7 92.78 4.95 0 -9 -8 80.32 4.51 0 9 -8 76.06 3.67 0 -9 -9 172.25 6.76 0 9 -9 161.51 5.8 0 9 -10 90.36 4.25 0 -9 -10 98.28 4.97 0 -9 -11 33.84 2.88 0 9 -11 34.26 2.67 0 9 -12 0.8 0.84 0 -9 -12 2.7 1.18 0 -9 -13 48.57 3.39 0 9 -13 43.15 3.1 0 9 -14 23.67 2.38 0 -9 -14 32.84 2.83 0 9 -15 13.62 1.98 0 9 -16 3.58 1.25 0 9 -17 60.38 3.96 0 9 -18 57.03 4.03 0 9 -19 6.74 1.58 0 9 -20 1.72 1.26 0 9 -21 74.84 4.81 0 9 -22 0.43 1.11 0 -10 0 93.27 5.42 0 -10 1 10.51 1.98 0 -10 -1 10.81 1.92 0 -10 2 92.01 5.55 0 -10 -2 98.55 5.52 0 -10 -3 388.99 12.07 0 -10 -4 38.56 3.47 0 -10 -5 34.19 3.22 0 -10 -6 42.43 3.57 0 -10 -7 212.64 8.18 0 10 -8 1.92 0.91 0 -10 -8 3.31 1.31 0 -10 -9 47.32 3.67 0 10 -9 49.51 3.11 0 10 -10 1.81 1 0 -10 -10 3.79 1.3 0 10 -11 3.83 1.18 0 -10 -11 5.58 1.5 0 -10 -12 6.27 1.56 0 10 -12 1.25 0.88 0 -10 -13 6.29 1.54 0 10 -13 5.69 1.37 0 10 -14 18.12 2.15 0 -10 -14 23.46 2.55 0 10 -15 16.1 2.17 0 10 -16 6.46 1.47 0 10 -17 -0.66 1.06 0 10 -18 -0.82 1.11 0 10 -19 2.13 1.19 0 10 -20 8.54 1.85 0 -11 0 -0.89 1.11 0 -11 -1 11.78 2.12 0 -11 1 9.29 1.98 0 -11 2 3.28 1.47 0 -11 -2 1.61 1.03 0 -11 -3 2.65 1.3 0 -11 3 6.12 1.74 0 -11 4 16.93 2.63 0 -11 -4 15.42 2.41 0 -11 -5 15.02 2.28 0 -11 -6 4 1.48 0 -11 -7 2.39 1.16 0 -11 -8 20.91 2.61 0 -11 -9 85.36 5.19 0 -11 -10 6.08 1.5 0 -11 -11 44.24 3.61 0 -11 -12 37.71 3.39 0 -11 -13 5.15 1.53 0 11 -13 4.64 1.38 0 11 -14 11.94 1.96 0 -11 -14 12.42 2.09 0 -11 -15 2.54 1.35 0 11 -15 0.42 1.01 0 11 -16 13.19 2.1 0 11 -17 0.04 0.99 0 11 -18 1.94 1.28 0 -12 0 18.06 2.64 0 -12 1 2.27 1.27 0 -12 -1 0.91 1.15 0 -12 2 3.65 1.41 0 -12 -2 7.25 1.79 0 -12 -3 17.1 2.66 0 -12 3 18.19 2.81 0 -12 -4 0.46 1.07 0 -12 4 1.26 1.26 0 -12 5 5.41 1.79 0 -12 -5 2.43 1.28 0 -12 -6 90.59 5.66 0 -12 -7 -2.69 1.52 0 -12 -8 2.62 1.41 0 -12 -9 5.68 1.6 0 -12 -10 12.03 2.1 0 -12 -11 -0.15 0.85 0 -12 -12 18.42 2.52 0 -12 -13 2.03 1.29 0 -12 -14 9.46 1.93 0 -13 0 0.28 1.07 0 -13 1 0.39 1.13 0 -13 -1 -0.08 1.13 0 -13 -2 10.14 2.21 0 -13 2 6.89 2.04 0 -13 -3 58.37 4.86 0 -13 3 57.86 5.01 0 -13 4 16.89 2.81 0 -13 -4 20.66 2.92 0 -13 5 5.98 1.93 0 -13 -5 5.59 1.61 0 -13 6 6.16 1.9 0 -13 -6 5.02 2.02 0 -13 -7 19.4 2.86 0 -13 7 19.61 3.17 0 -13 -8 26.19 3.2 0 -13 -9 17.25 2.63 0 -13 -10 5.66 1.71 1 0 -1 609.61 10.37 1 0 -2 13.51 0.76 -1 0 -2 13.73 0.51 1 0 -3 1991.76 31.63 1 0 -4 266.11 5.14 1 0 -5 23.25 1.1 1 0 -6 1843.13 29.75 1 0 -7 96.32 2.75 -1 0 -8 435.68 8.43 1 0 -8 421.46 8.33 -1 0 -9 36.1 1.73 1 0 -9 34.27 1.68 1 0 -10 7.32 0.91 -1 0 -10 7.54 0.93 1 0 -11 303.52 6.83 -1 0 -11 303.59 6.87 1 0 -12 84.92 3.1 -1 0 -12 78.82 3.04 1 0 -13 16.73 1.43 -1 0 -13 18.1 1.48 1 0 -14 60.93 2.77 -1 0 -14 59.82 2.75 -1 0 -15 421.43 9.55 1 0 -15 425.62 9.54 -1 0 -16 0.35 0.66 1 0 -16 0.53 0.69 1 0 -17 74.53 3.39 -1 0 -17 74.46 3.4 -1 0 -18 1.74 0.92 1 0 -18 1.95 0.88 -1 0 -19 16.16 1.76 1 0 -19 15.71 1.7 1 0 -20 0.48 0.75 -1 0 -20 0.9 0.8 -1 0 -21 29.21 2.48 1 0 -21 27.66 2.27 -1 0 -22 10.6 1.66 1 0 -22 11.8 1.63 1 0 -23 8.33 1.5 -1 0 -23 10.25 1.64 -1 0 -24 5.89 1.36 1 0 -24 7.64 1.47 1 0 -25 0.26 0.81 1 0 -26 9.91 1.73 1 0 -27 3.74 1.21 1 0 -28 1.88 1.04 1 0 -29 -3.48 1.31 1 1 -30 20.24 2.64 1 1 -29 8.75 1.77 1 1 -28 4.1 1.38 1 1 -27 20.28 2.42 1 1 -26 1.45 1.12 1 1 -25 -0.01 0.88 1 1 -24 5.95 1.36 1 1 -23 47.9 3.28 1 1 -22 52.51 3.37 1 1 -21 6.6 1.31 1 1 -20 96.52 4.32 -1 -1 -19 59.11 3.15 1 1 -19 60.32 3.35 1 1 -18 21.94 1.96 -1 -1 -18 21.82 1.84 -1 -1 -17 35.51 2.31 1 1 -17 42.92 2.67 1 1 -16 7.86 1.27 -1 -1 -16 7 1.12 1 1 -15 391.42 9.24 -1 -1 -15 388.8 8.85 1 1 -14 46.92 2.51 -1 -1 -14 43.15 2.27 -1 -1 -13 207.95 5.46 1 1 -13 209.65 5.77 1 1 -12 397.81 8.86 -1 -1 -12 407.46 8.5 1 1 -11 221.36 5.68 1 1 -10 696.26 13.14 1 1 -9 91.63 3.05 1 1 -8 295.47 6.41 1 1 -7 435.38 8.47 1 1 -6 398.67 7.75 1 1 -5 682.41 11.96 -1 -1 -4 852.68 14.47 1 1 -4 868.88 14.56 -1 -1 -3 681.73 11.72 1 1 -3 687.81 11.66 1 1 -2 261.36 5.06 1 1 -1 9.93 0.66 1 1 0 378.34 6.9 1 -1 -3 688.2 11.53 1 -1 -4 878.54 14.47 1 -1 -5 685.21 11.59 -1 1 -6 435.98 8.24 1 -1 -6 417.66 7.68 1 -1 -7 437.38 8.12 -1 1 -7 448.12 8.61 1 -1 -8 277.8 5.81 -1 1 -8 289.7 6.24 -1 1 -9 90.37 2.99 1 -1 -9 92.37 2.78 -1 1 -10 699.06 13.15 1 -1 -10 697.18 12.73 1 -1 -11 224.26 5.37 -1 1 -11 225.14 5.68 1 -1 -12 404.25 8.45 -1 1 -12 400.56 8.78 -1 1 -13 214.55 5.8 1 -1 -13 217.85 5.55 1 -1 -14 46.08 2.3 -1 1 -14 48.71 2.54 1 -1 -15 388.33 8.71 -1 1 -15 381.18 9.06 -1 1 -16 9.08 1.24 1 -1 -16 9.29 1.21 -1 1 -17 44.21 2.67 1 -1 -17 43.53 2.47 -1 1 -18 23.63 2.12 1 -1 -18 25.12 1.92 -1 1 -19 57.1 3.21 1 -1 -19 59.17 3.06 1 -1 -20 99.63 4.14 -1 1 -20 95.27 4.4 -1 1 -21 7.37 1.39 1 -1 -21 6.4 1.18 1 -1 -22 48.26 3.07 -1 1 -22 49.78 3.33 1 -1 -23 46.22 3.06 -1 1 -23 47.7 3.39 -1 1 -24 4.7 1.42 1 -1 -24 3.72 1.16 -1 1 -25 0.11 0.87 1 -1 -25 1.49 0.93 1 -1 -26 -0.28 0.76 -1 1 -26 0.46 1 1 2 -29 10.52 2.06 1 2 -28 -0.73 1.16 1 2 -27 1.37 1.11 1 2 -26 7.99 1.64 1 2 -25 16.69 2.21 1 2 -24 5.27 1.41 1 2 -23 43.05 3.19 1 2 -22 30.89 2.63 1 2 -21 44.9 3.05 1 2 -20 2.78 1.11 1 2 -19 17.12 1.92 1 2 -18 4.21 1.09 1 2 -17 50.78 3.04 1 2 -16 5.47 1.14 1 2 -15 150.01 5.09 1 2 -14 73.82 3.31 1 2 -13 48.88 2.62 1 2 -12 96.53 3.61 1 2 -11 4.81 0.91 1 2 -10 66.37 2.77 1 2 -9 197.4 5.16 1 2 -8 339.57 7.34 1 2 -7 13.21 1.12 1 2 -6 429.4 8.44 1 2 -5 285.7 6 1 2 -4 278.61 5.7 1 2 -3 972.58 16.33 1 2 -2 92.34 2.4 1 2 -1 917.92 15.24 1 -2 0 41.14 1.42 1 2 0 40.01 1.38 1 -2 -1 930.12 15.52 1 2 1 944.37 15.47 1 -2 -2 94.62 2.37 1 -2 -3 988.18 16.25 1 -2 -3 1016.05 16.51 1 -2 -4 279.34 5.19 -1 2 -4 295.66 5.88 1 -2 -5 286.79 5.31 -1 2 -5 300.37 6.13 -1 2 -6 421.99 8.28 1 -2 -6 421.8 7.44 1 -2 -7 11.34 0.73 -1 2 -7 13.22 1.1 -1 2 -8 338.5 7.29 1 -2 -8 341.29 6.52 1 -2 -9 207.63 4.55 -1 2 -9 204.19 5.23 -1 2 -10 70.96 2.8 1 -2 -10 70.33 2.33 1 -2 -11 4.81 0.66 -1 2 -11 5.1 0.96 -1 2 -12 92.67 3.5 1 -2 -12 87.51 2.93 1 -2 -13 52.37 2.25 -1 2 -13 53.9 2.7 -1 2 -14 65.48 3.08 1 -2 -14 72.49 2.78 1 -2 -15 154.09 4.52 -1 2 -15 152.74 5.1 -1 2 -16 5.87 1.22 1 -2 -16 5.91 0.93 -1 2 -17 53.97 3.05 1 -2 -17 56.78 2.75 -1 2 -18 4.77 1.2 1 -2 -18 2.66 0.79 1 -2 -19 18.79 1.73 -1 2 -19 15.69 1.77 -1 2 -20 -0.4 0.87 1 -2 -20 2.12 0.85 1 -2 -21 45.08 2.75 -1 2 -21 49.39 3.24 1 -2 -22 26.98 2.21 -1 2 -22 31.74 2.73 -1 2 -23 43.44 3.28 -1 2 -24 5.16 1.36 -1 2 -25 9.56 1.8 -1 2 -26 4.05 1.5 -1 2 -27 1.07 1.15 1 3 -29 27.48 3.06 1 3 -28 1.42 1.12 1 3 -27 19.48 2.48 1 3 -26 9.83 1.84 1 3 -25 7.03 1.64 1 3 -24 17.9 2.34 1 3 -23 18.68 2.24 1 3 -22 29.58 2.64 1 3 -21 23.77 2.31 1 3 -20 1.4 1.04 1 3 -19 102.38 4.7 1 3 -18 29.83 2.49 1 3 -17 16.94 1.87 1 3 -16 80.96 3.81 1 3 -15 82.8 3.8 1 3 -14 19.09 1.81 1 3 -13 155.4 5.14 1 3 -12 34.96 2.21 1 3 -11 171.22 5.16 1 3 -10 247.19 6.33 1 3 -9 105.7 3.61 1 3 -8 95.81 3.31 1 3 -7 488.06 9.78 1 3 -6 313.5 6.79 1 3 -5 206.05 4.88 1 3 -4 276.36 5.88 1 3 -3 126 3.23 1 3 -2 238.58 4.96 1 3 -1 1008.55 16.78 1 3 0 20.69 0.98 1 -3 0 18.67 1.22 1 -3 -1 1020.26 17.64 1 3 1 1061.45 16.83 1 3 2 246.84 4.75 1 -3 -2 243.06 5.41 1 -3 -3 122.84 3.4 -1 3 -3 130.76 3.34 1 3 3 130.04 2.89 -1 3 -4 281.97 5.83 1 -3 -4 272.83 5.83 1 -3 -4 264.89 4.9 -1 3 -5 209.97 4.79 1 -3 -5 195.02 3.71 1 -3 -5 200.43 4.67 1 -3 -6 311.49 5.48 -1 3 -6 305.91 6.69 1 -3 -7 512.15 8.66 -1 3 -7 490.45 9.95 1 -3 -8 108.28 2.55 -1 3 -8 102.42 3.4 -1 3 -9 108.58 3.59 1 -3 -9 105.86 2.68 1 -3 -10 243.96 5.09 -1 3 -10 241.64 6.18 1 -3 -11 177.98 4.2 -1 3 -11 183.71 5.22 1 -3 -12 38.14 1.69 -1 3 -12 40.14 2.32 -1 3 -13 156.27 5.02 1 -3 -13 152.26 4.05 -1 3 -14 17.98 1.72 1 -3 -14 16.19 1.22 -1 3 -15 80.62 3.68 1 -3 -15 83.66 2.98 1 -3 -16 79.61 3 -1 3 -16 78.97 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-13 0 -0.28 1.3 1 -13 -1 8.47 1.95 -1 -13 1 9.06 2.26 -1 -13 2 9.45 2.26 1 -13 -2 11.83 2.35 1 -13 -3 10.31 2.13 -1 -13 3 12.09 2.55 -1 -13 4 8.29 2.2 1 -13 -4 15.96 2.54 1 -13 -5 47.11 4.14 -1 -13 5 41.08 4.35 1 -13 -6 18.78 2.63 -1 -13 6 20.91 3.2 1 -13 -7 1.15 0.97 1 -13 -8 8.34 1.73 1 -13 -9 12.43 2.15 -2 0 -1 124.8 2.68 -2 0 -2 337.09 5.95 2 0 -2 331.39 7 -2 0 -3 9999 153.84 2 0 -3 9954.45 155.13 2 0 -4 969.16 16.91 2 0 -5 169.53 4.3 2 0 -6 3472.98 55.39 2 0 -7 405.83 8.22 2 0 -8 20.43 1.34 2 0 -9 14.92 1.23 2 0 -10 0.93 0.55 2 0 -11 105.81 3.56 2 0 -12 56.36 2.59 2 0 -13 33.84 2.09 2 0 -14 47.75 2.52 2 0 -15 0.06 0.65 2 0 -16 240.71 6.81 2 0 -17 0.71 0.8 2 0 -18 4.36 1.14 2 0 -19 294.68 8.31 2 0 -20 8.54 1.44 2 0 -21 115.73 4.93 2 0 -22 90.95 4.47 2 0 -23 33.4 2.78 2 0 -24 68.81 4.02 2 0 -25 3.78 1.25 2 0 -26 48.45 3.51 2 0 -27 5.38 1.49 2 0 -28 47.12 3.61 2 0 -29 3.74 1.37 2 1 -29 1.49 1.18 2 1 -28 36.34 3.33 2 1 -27 29.99 2.92 2 1 -26 3.4 1.31 2 1 -25 43.35 3.3 2 1 -24 13.23 1.96 2 1 -23 0.93 0.97 2 1 -22 3.92 1.27 2 1 -21 38.09 2.87 2 1 -20 4.82 1.23 2 1 -19 27.45 2.37 2 1 -18 136.46 5.23 2 1 -17 13.15 1.64 2 1 -16 15.1 1.64 2 1 -15 11.48 1.44 2 1 -14 15.75 1.6 2 1 -13 451.34 10.01 2 1 -12 88.16 3.43 2 1 -11 19.46 1.53 2 1 -10 63.47 2.67 2 1 -9 21.04 1.45 2 1 -8 115.11 3.57 2 1 -7 804.32 14.61 2 1 -6 785.78 14.22 -2 -1 -6 787.3 13.71 2 1 -5 263.38 5.88 -2 -1 -5 259.98 5.49 -2 -1 -4 932.37 15.91 2 1 -4 923.04 16.35 2 1 -3 340.12 7.18 -2 -1 -3 347.13 6.84 2 1 -2 829.76 14.94 -2 -1 -2 849.11 14.57 2 1 -1 38.66 1.8 2 -1 -3 346.61 7.17 2 -1 -4 932.39 16.27 2 -1 -5 260.54 5.74 2 -1 -6 781.94 13.94 2 -1 -7 781.18 13.97 2 -1 -8 115.08 3.35 2 -1 -9 23.5 1.43 2 -1 -10 62.62 2.44 2 -1 -11 19.37 1.39 2 -1 -12 88.62 3.18 2 -1 -13 436.8 9.39 2 -1 -14 15.61 1.41 2 -1 -15 10.83 1.28 2 -1 -16 15.17 1.5 2 -1 -17 12.94 1.41 2 -1 -18 135.74 4.91 2 -1 -19 26.18 2.16 2 -1 -20 4.31 1.03 2 -1 -21 32.82 2.52 2 -1 -22 4.57 1.17 2 -1 -23 1.1 0.86 2 -1 -24 11.17 1.7 2 -1 -25 43.3 3.19 2 -1 -26 1.39 1.02 2 2 -29 15.14 2.38 2 2 -28 5.81 1.58 2 2 -27 5.94 1.59 2 2 -26 22.03 2.54 2 2 -25 26.75 2.72 2 2 -24 10.79 1.81 2 2 -23 19.72 2.29 2 2 -22 9.13 1.65 2 2 -21 39.43 2.95 2 2 -20 18.72 2.09 2 2 -19 10.1 1.63 2 2 -18 3.47 1.07 2 2 -17 64.35 3.49 2 2 -16 1.34 0.95 2 2 -15 12.04 1.55 2 2 -14 45.08 2.68 2 2 -13 177.36 5.52 2 2 -12 222.68 6.19 2 2 -11 7.41 1.08 2 2 -10 142.43 4.44 2 2 -9 49.12 2.37 -2 -2 -8 352.67 7.66 2 2 -8 369.74 7.96 2 2 -7 214.25 5.35 -2 -2 -7 207.84 5.16 -2 -2 -6 180.36 4.71 2 2 -6 180.84 4.68 2 2 -5 547.73 10.6 -2 -2 -5 554.6 10.76 2 2 -4 121.32 3.52 -2 -2 -4 127.62 3.77 2 2 -3 462.17 9.02 -2 -2 -3 447.35 9.21 2 2 -2 457.66 8.95 -2 -2 -2 448.69 9.26 2 2 -1 122.97 3.49 2 2 0 9.66 0.96 2 -2 0 10.99 0.49 2 2 1 114.24 3.32 2 -2 -4 116.48 3.27 2 -2 -5 568.03 10.53 2 -2 -6 178.16 4.31 2 -2 -7 229.6 5.14 2 -2 -8 347.2 7.09 2 -2 -9 45.63 1.9 2 -2 -10 145.96 3.91 2 -2 -11 8.92 0.93 2 -2 -12 229.83 5.62 2 -2 -13 187.51 5.05 2 -2 -14 42.72 2.22 2 -2 -15 11.13 1.25 2 -2 -16 0.65 0.63 2 -2 -17 65.52 3.1 2 -2 -18 4.03 0.98 2 -2 -19 11.26 1.42 2 -2 -20 17.87 1.79 2 -2 -21 36.42 2.55 2 -2 -22 8.08 1.36 2 3 -29 17.84 2.49 2 3 -28 14.92 2.25 2 3 -27 2.53 1.35 2 3 -26 1.5 1.09 2 3 -25 2.98 1.28 2 3 -24 60.17 4.06 2 3 -23 37.5 3.13 2 3 -22 16.88 2.16 2 3 -21 40.84 3.13 2 3 -20 10.83 1.7 2 3 -19 6.45 1.47 2 3 -18 87.97 4.26 2 3 -17 31.21 2.52 2 3 -16 41.3 2.83 2 3 -15 18.01 1.82 2 3 -14 252.25 7.2 2 3 -13 107.87 4.24 2 3 -12 41.98 2.5 2 3 -11 179.19 5.41 2 3 -10 57.74 2.74 2 3 -9 14.62 1.42 -2 -3 -9 16.37 1.44 -2 -3 -8 87.53 3.37 2 3 -8 94.3 3.34 -2 -3 -7 162.8 4.83 2 3 -7 163.67 4.59 -2 -3 -6 395.52 8.79 2 3 -6 385.12 8.26 2 3 -5 232.92 5.56 -2 -3 -5 227.78 6.08 2 3 -4 27.58 1.57 -2 -3 -4 26.45 1.85 2 3 -3 4.63 0.73 -2 -3 -3 4.01 0.93 2 3 -2 234.65 5.53 -2 -3 -2 247.37 6.37 2 -3 1 451.36 8.31 2 3 -1 444.69 8.85 2 3 0 117.96 3.44 2 -3 0 120.46 3 2 3 1 443.62 8.76 2 -3 -1 445.36 8.1 2 3 2 253.68 5.7 2 -3 -2 252.68 5.09 2 -3 -3 4.62 0.52 2 -3 -5 230.2 5.11 2 -3 -6 399.24 7.72 2 -3 -7 162.5 3.92 2 -3 -8 87.75 2.64 2 -3 -9 18.71 1.14 2 -3 -10 56.48 2.08 2 -3 -11 182.85 4.52 2 -3 -12 49.59 2.11 2 -3 -13 116.81 3.59 2 -3 -14 267.12 6.41 2 -3 -15 17.93 1.42 2 -3 -16 41.06 2.23 2 -3 -17 33.14 2.09 2 -3 -18 84.97 3.52 2 4 -28 12.05 2.15 2 4 -27 2.13 1.32 2 4 -26 0.83 1.27 2 4 -25 16.37 2.34 2 4 -24 47.97 3.63 2 4 -23 22.53 2.51 2 4 -22 120.63 5.67 2 4 -21 169.95 6.67 2 4 -20 30.27 2.77 2 4 -19 47.27 3.3 2 4 -18 22.49 2.31 2 4 -17 19.71 2.12 2 4 -16 10.7 1.59 2 4 -15 0.99 0.98 2 4 -14 203.12 6.48 2 4 -13 46.67 2.83 2 4 -12 8.85 1.35 -2 -4 -11 136.51 4.72 2 4 -11 139.97 4.82 2 4 -10 43.69 2.54 2 4 -9 214.52 6 2 4 -8 114.74 3.96 2 4 -7 23.06 1.67 2 4 -6 244.5 6.1 -2 -4 -6 249.64 6.9 2 4 -5 375.25 8.04 -2 -4 -5 366.6 9.07 2 4 -4 200.4 5.05 -2 -4 -4 195.38 5.97 2 4 -3 311.38 6.82 2 4 -2 83.95 2.8 2 4 -1 41.82 1.86 2 -4 1 39.97 1.9 2 4 0 150 4.02 2 -4 0 153.15 4.08 2 4 1 39.74 1.82 2 -4 -1 41.13 1.86 2 4 2 83.1 2.76 2 -4 -2 91.95 2.88 2 -4 -3 317.35 6.57 2 4 3 295.21 6.52 2 -4 -4 203.24 4.83 2 4 4 202.38 4.86 2 -4 -5 364.27 7.29 2 -4 -5 377.72 7.62 2 -4 -6 243.78 5.2 2 -4 -7 23.49 1.17 2 -4 -8 116.29 3 2 -4 -9 219.08 4.73 2 -4 -10 38.98 1.59 2 -4 -11 143.16 3.65 2 -4 -12 12.04 0.97 2 -4 -13 48.79 2.06 2 -4 -14 208.49 5.18 2 5 -27 26.58 3.11 2 5 -26 17.37 2.44 2 5 -25 11.55 2.01 2 5 -24 14.03 2.07 2 5 -23 40.12 3.43 2 5 -22 67.22 4.25 2 5 -21 25.83 2.63 2 5 -20 90.19 4.77 2 5 -19 72.55 4.23 2 5 -18 73.25 4.13 2 5 -17 150.38 5.92 2 5 -16 177.16 6.43 2 5 -15 23.28 2.25 2 5 -14 43.79 2.92 2 5 -13 132.73 5.05 2 5 -12 34.45 2.47 -2 -5 -12 36.22 2.49 -2 -5 -11 45.05 2.77 2 5 -11 44.79 2.68 2 5 -10 95.35 3.91 -2 -5 -10 97.51 4.18 -2 -5 -9 7.37 1.27 2 5 -9 5.34 1.03 -2 -5 -8 128.18 4.9 2 5 -8 126.1 4.33 2 5 -7 59.65 2.78 2 5 -6 94.54 3.46 2 5 -5 48.35 2.31 2 5 -4 205.71 5.36 2 5 -3 97.51 3.23 2 5 -2 297.43 6.64 2 5 -1 116.6 3.44 2 -5 1 119.09 3.99 2 -5 0 769.55 14.42 2 5 0 730.73 13.44 2 5 1 121.12 3.41 2 -5 -1 121.56 3.94 2 5 2 294.23 6.32 2 -5 -2 296.85 6.98 2 5 3 93.45 2.88 2 -5 -3 98.29 3.4 2 -5 -4 212.21 5.49 2 5 4 208.15 4.92 2 -5 -5 48.25 2.23 2 5 5 43.86 1.85 2 -5 -6 88.15 2.51 2 5 6 92 2.86 2 -5 -6 90.5 3.18 2 -5 -7 50.92 1.74 2 5 7 59.28 2.19 2 -5 -8 123.39 2.96 2 -5 -9 6.24 0.56 2 6 -26 36.62 3.43 2 6 -25 15.41 2.28 2 6 -24 36.88 3.39 2 6 -23 18.81 2.48 2 6 -22 35.89 3.28 2 6 -21 5.53 1.55 2 6 -20 38.9 3.23 2 6 -19 3.79 1.32 2 6 -18 41.04 3.17 2 6 -17 269.74 8.59 2 6 -16 84.45 4.37 2 6 -15 148.69 5.81 2 6 -14 2.91 1.11 -2 -6 -14 4.45 1.22 2 6 -13 30.56 2.51 -2 -6 -13 33.7 2.56 -2 -6 -12 45.26 2.99 2 6 -12 45.53 2.89 2 6 -11 70.21 3.49 -2 -6 -11 69.39 3.74 -2 -6 -10 28.25 2.39 2 6 -10 33.17 2.38 -2 -6 -9 75 3.94 2 6 -9 74.72 3.46 -2 -6 -8 58.75 3.49 2 6 -8 55.88 2.91 -2 -6 -7 -0.02 0.77 2 6 -7 1.32 0.74 2 6 -6 42.93 2.35 -2 -6 -6 43.18 3.04 2 6 -5 1.97 0.7 2 6 -4 12.02 1.19 2 6 -3 104.01 3.5 2 6 -2 35.01 1.86 2 -6 1 88.75 3.73 2 6 -1 87.99 3.04 2 -6 0 199.07 5.88 2 6 0 190.62 4.8 2 6 1 82.55 2.75 2 -6 -1 84.15 3.53 2 6 2 36.8 1.69 2 -6 -2 35.57 2.21 2 6 3 106.52 3.05 2 -6 -3 107.18 3.98 2 6 4 14.67 1.01 2 -6 -4 12.76 1.34 2 -6 -5 2.42 0.71 2 6 5 1.87 0.42 2 6 6 41.51 1.68 2 -6 -6 41.52 2.3 2 6 7 1.21 0.38 2 -6 -7 1.36 0.62 2 -6 -8 56.04 2.69 2 7 -25 10.16 1.98 2 7 -24 5.16 1.52 2 7 -23 4.97 1.57 2 7 -22 9.61 1.9 2 7 -21 9.77 1.93 2 7 -20 64.22 4.22 2 7 -19 10.7 1.93 2 7 -18 6.63 1.61 2 7 -17 56.05 3.75 2 7 -16 36.24 2.98 2 7 -15 22.4 2.31 2 7 -14 39.48 2.94 -2 -7 -14 42.93 3.1 -2 -7 -13 76.81 4.17 2 7 -13 77.47 4.01 -2 -7 -12 4.4 1.25 2 7 -12 3.31 1.15 -2 -7 -11 38.13 2.94 2 7 -11 39.69 2.73 2 7 -10 38.43 2.67 -2 -7 -10 39.41 3.03 2 7 -9 23.82 2.03 -2 -7 -9 20.38 2.29 -2 -7 -8 175.05 6.7 2 7 -8 176.79 5.71 2 7 -7 11.24 1.39 -2 -7 -7 9.84 1.63 -2 -7 -6 27.42 2.6 2 7 -6 32.09 2.17 2 7 -5 80.48 3.31 -2 -7 -5 70.81 4.21 -2 -7 -4 226.1 7.87 2 7 -4 229.61 6.17 -2 -7 -3 85.78 4.64 2 7 -3 86.8 3.37 2 -7 2 11.85 1.57 -2 -7 -2 10.43 1.71 2 7 -2 11.43 1.15 2 -7 1 16.7 1.78 -2 -7 -1 16.18 2.12 2 7 -1 18.82 1.39 2 7 0 0.57 0.47 2 -7 0 -0.28 0.66 2 -7 -1 17.89 1.78 2 7 1 19.99 1.31 2 -7 -2 11.69 1.46 2 7 2 13.21 1.03 2 -7 -3 91.6 4 2 7 3 101 2.96 2 -7 -4 231.11 6.73 2 -7 -5 74.4 3.45 2 -7 -6 30.4 2.16 2 -7 -7 8.82 1.22 2 -7 -8 167.37 5.41 2 -7 -9 26.22 2 2 8 -24 3.82 1.63 2 8 -23 3.98 1.54 2 8 -22 11.34 2.13 2 8 -21 6.48 1.76 2 8 -20 7.51 1.75 2 8 -19 27.38 2.87 2 8 -18 36.58 3.22 2 8 -17 46.15 3.52 2 8 -16 2.93 1.28 2 8 -15 17.35 2.2 -2 -8 -15 16.23 2.08 2 8 -14 9.65 1.68 -2 -8 -14 11.7 1.86 -2 -8 -13 14.96 2.02 2 8 -13 15.98 1.97 2 8 -12 2.32 1.04 -2 -8 -12 4.76 1.35 -2 -8 -11 4.42 1.34 2 8 -11 5.72 1.28 2 8 -10 11.49 1.56 -2 -8 -10 12.85 1.94 -2 -8 -9 31.74 2.95 2 8 -9 29.97 2.34 2 8 -8 3.47 1.01 -2 -8 -8 3.03 1.34 -2 -8 -7 160.18 6.73 2 8 -7 159.63 5.46 -2 -8 -6 10.36 1.83 2 8 -6 11.43 1.41 -2 -8 -5 26.73 2.77 2 8 -5 22.21 1.83 -2 -8 -4 13.5 2.13 2 8 -4 12.55 1.39 2 -8 3 1.12 0.91 -2 -8 -3 1.76 1.28 2 8 -3 3.43 0.83 2 8 -2 153.36 4.73 2 -8 2 147 5.9 -2 -8 -2 155.51 6.76 2 -8 1 28.41 2.49 -2 -8 -1 28.91 2.97 2 8 -1 31.04 1.87 -2 -8 0 2.82 1.28 2 -8 0 2.96 1.05 2 8 0 5.13 0.83 2 -8 -1 31.82 2.54 2 -8 -2 149.91 5.73 2 -8 -3 2.77 1.01 2 -8 -4 13.48 1.63 2 -8 -5 22.4 2.07 2 -8 -6 9.93 1.42 2 -8 -7 160.02 5.67 2 -8 -8 3.3 0.95 2 -8 -9 31.86 2.36 2 -8 -10 14.61 1.6 2 9 -22 2.48 1.31 2 9 -21 5.95 1.77 2 9 -20 5.78 1.72 2 9 -19 6.6 1.7 2 9 -18 17.57 2.31 2 9 -17 1.22 1.12 -2 -9 -16 18.14 2.27 2 9 -16 18.05 2.27 -2 -9 -15 50.95 3.7 2 9 -15 44.57 3.38 -2 -9 -14 70.75 4.42 2 9 -14 61.64 3.89 -2 -9 -13 20.62 2.47 2 9 -13 17.85 2.18 -2 -9 -12 5.94 1.48 2 9 -12 5.52 1.32 -2 -9 -11 12.96 2.08 2 9 -11 13.66 1.8 -2 -9 -10 7.41 1.7 2 9 -10 7.92 1.41 2 9 -9 17.23 1.9 -2 -9 -9 11.45 1.96 2 9 -8 10.12 1.5 -2 -9 -8 12.68 2.12 2 9 -7 12.55 1.57 -2 -9 -7 13.76 2.27 -2 -9 -6 0.65 1.08 2 9 -6 0.39 0.65 -2 -9 -5 20.51 2.64 2 9 -5 22.35 1.96 -2 -9 -4 23.23 2.84 2 9 -4 25.24 1.99 -2 -9 -3 155.25 7.17 2 -9 3 160.75 6.66 2 -9 2 79.7 4.56 -2 -9 -2 74.34 4.95 -2 -9 -1 245.77 9.36 2 -9 1 264.81 8.65 -2 -9 0 100.55 5.73 2 -9 0 96.9 4.9 -2 -9 1 253.41 9.55 2 -9 -1 260 8.48 2 -9 -2 73.7 4.16 2 -9 -3 156.42 6.17 2 -9 -4 21.73 2.25 2 -9 -5 21.59 2.22 2 -9 -6 1.27 0.88 2 -9 -7 15.05 1.84 2 -9 -8 10.48 1.52 2 -9 -9 14.6 1.73 2 -9 -10 7.22 1.29 2 -9 -11 15.82 1.82 2 10 -20 2.15 1.35 2 10 -19 3.78 1.44 2 10 -18 6.41 1.61 2 10 -17 6.02 1.67 -2 -10 -16 19.54 2.52 2 10 -16 16.35 2.3 -2 -10 -15 4.15 1.36 2 10 -15 2.58 1.21 -2 -10 -14 4.32 1.46 2 10 -14 4.47 1.36 -2 -10 -13 6.41 1.75 2 10 -13 4.54 1.34 -2 -10 -12 105.99 5.75 2 10 -12 96.17 4.84 -2 -10 -11 48.5 3.89 2 10 -11 49.66 3.38 -2 -10 -10 168.15 7.5 2 10 -10 151.47 6.1 2 10 -9 50.4 3.27 -2 -10 -9 49.8 4.05 -2 -10 -8 46.23 3.96 2 10 -8 45.73 3.09 -2 -10 -7 21.23 2.81 -2 -10 -6 15.94 2.5 -2 -10 -5 57.74 4.45 -2 -10 -4 25.18 3.09 2 -10 4 24.78 2.72 2 -10 3 72.49 4.65 -2 -10 -3 70.46 4.97 2 -10 2 59.83 4.13 -2 -10 -2 52.73 4.41 -2 -10 -1 126.74 6.88 2 -10 1 144.62 6.46 -2 -10 0 21.88 2.94 2 -10 0 22.59 2.53 -2 -10 1 141.09 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18.28 2.35 7 6 -9 35.28 3.16 -7 -6 -9 34.35 3.07 7 6 -8 22.81 2.6 -7 -6 -8 26.64 2.76 7 6 -7 89.84 4.89 -7 -6 -7 92.3 5.13 -7 -6 -6 19.5 2.47 7 6 -6 18.74 2.33 7 6 -5 144.79 6.26 -7 -6 -5 148.38 6.73 7 6 -4 41.68 3.29 -7 -6 -4 42.03 3.54 7 6 -3 22.62 2.46 -7 -6 -3 22.03 2.66 7 6 -2 26.33 2.68 -7 -6 -2 25.71 2.83 7 6 -1 6.41 1.47 -7 -6 -1 6.18 1.58 7 6 0 0.9 0.97 -7 -6 0 0.38 0.96 7 6 1 5.42 1.4 7 6 2 21.61 2.39 7 6 3 25.89 2.63 7 6 4 43.66 3.4 7 6 5 148.23 6.43 7 6 6 19.65 2.4 7 6 7 86.65 4.86 7 6 8 25.62 2.69 7 6 9 38.23 3.25 7 7 -17 4.65 1.57 7 7 -16 0.03 1.18 7 7 -15 6.86 1.73 -7 -7 -15 9.86 1.82 -7 -7 -14 12.19 2.05 7 7 -14 11.3 2.05 -7 -7 -13 25.63 2.72 7 7 -13 27.94 3.03 7 7 -12 6.96 1.69 -7 -7 -12 4.25 1.4 -7 -7 -11 18.97 2.51 7 7 -11 20.45 2.52 -7 -7 -10 3.61 1.44 7 7 -10 4.35 1.5 7 7 -9 12.79 1.98 -7 -7 -9 11.29 2.04 -7 -7 -8 -0.95 1.02 7 7 -8 1.32 1.08 -7 -7 -7 24.33 2.79 7 7 -7 19.61 2.43 -7 -7 -6 7.4 1.85 7 7 -6 3.86 1.34 7 7 -5 26.56 2.67 -7 -7 -5 24.75 2.88 7 7 -4 22.88 2.51 -7 -7 -4 21.77 2.82 -7 -7 -3 21.55 2.8 7 7 -3 18.65 2.24 7 7 -2 54.73 3.73 -7 -7 -2 46.56 4.05 7 7 -1 13.63 2 -7 -7 -1 12.95 2.29 7 7 0 41.04 3.26 -7 -7 0 36.5 3.68 7 7 1 19.89 2.28 -7 -7 1 17.24 2.64 7 7 2 46.95 3.45 7 7 3 20.27 2.34 7 7 4 25.68 2.58 7 7 5 30.35 2.79 -7 -8 -15 4.38 1.36 7 8 -15 4.2 1.52 -7 -8 -14 3.24 1.27 7 8 -14 3.45 1.4 7 8 -13 7.93 1.88 -7 -8 -13 8.37 1.89 -7 -8 -12 20.58 2.62 7 8 -12 22.06 2.7 -7 -8 -11 16.56 2.44 7 8 -11 20.94 2.6 -7 -8 -10 14.05 2.36 7 8 -10 15.72 2.28 7 8 -9 16.01 2.3 -7 -8 -9 11.42 2.15 -7 -8 -8 6.02 1.83 7 8 -8 9.8 1.81 7 8 -7 53.75 3.81 -7 -8 -7 51.39 4.24 -7 -8 -6 11.55 2.25 7 8 -6 9.9 1.82 7 8 -5 35.89 3.06 -7 -8 -5 34.48 3.65 7 8 -4 23.13 2.51 -7 -8 -4 23.68 3 7 8 -3 29 2.74 -7 -8 -3 28.39 3.33 -7 -8 -2 12.68 2.32 7 8 -2 16.05 2.06 -7 -8 -1 0.16 1.29 7 8 -1 1.52 1.03 -7 -8 0 8.86 2.17 7 8 0 7.37 1.53 -7 -8 1 0.23 1.21 7 8 1 1.45 0.93 -7 -8 2 15.53 2.66 -7 -9 -12 19.27 2.72 7 9 -12 18.9 2.6 -7 -9 -11 30.28 3.33 7 9 -11 27.06 2.95 -7 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9.09 1.94 8 1 -18 53.46 4.09 8 1 -17 57.85 4.2 8 1 -16 15.89 2.3 8 1 -15 15.99 2.34 8 1 -14 3.74 1.54 8 1 -13 26.96 2.89 8 1 -12 5.54 1.51 8 1 -11 5.37 1.59 8 1 -10 16.37 2.37 8 1 -9 10.55 1.99 8 1 -8 35.83 3.34 8 1 -7 5.42 1.71 8 1 -6 3.74 1.44 8 1 -5 7.14 1.88 8 1 -4 22.9 2.78 8 1 -3 4.47 1.59 8 1 -2 36.22 3.44 8 1 -1 12.9 2.27 8 1 0 33.47 3.34 8 -1 -2 36.89 3.51 8 -1 -3 3 1.32 8 -1 -4 21.01 2.67 8 -1 -5 5.27 1.57 8 -1 -6 2.81 1.44 8 -1 -7 3.81 1.45 8 -1 -8 40.15 3.52 8 -1 -9 11.15 1.93 8 -1 -10 13.82 2.18 8 -1 -11 5.79 1.49 8 -1 -12 4.78 1.5 8 -1 -13 20.56 2.52 8 -1 -14 3.34 1.27 8 -1 -15 13.45 2.04 8 -1 -16 17.28 2.38 8 -1 -17 51.01 3.84 8 -1 -18 52.23 3.92 8 -1 -19 9.19 1.88 8 -1 -20 7.84 1.68 8 2 -20 6.63 1.87 8 2 -19 11.63 2.1 8 2 -18 14.91 2.39 8 2 -17 2.75 1.41 8 2 -16 22.15 2.82 8 2 -15 11.85 2.16 8 2 -14 21.2 2.65 8 2 -13 38.96 3.44 8 2 -12 36.09 3.25 8 2 -11 63.09 4.32 8 2 -10 10.07 2.02 8 2 -9 12.81 2.22 8 2 -8 7.37 1.77 8 2 -7 64.63 4.42 8 2 -6 12.55 2.26 8 2 -5 100.82 5.62 8 2 -4 2.67 1.6 8 2 -3 21.01 2.67 8 2 -2 6.56 1.76 8 2 -1 44.15 3.81 8 2 0 5.92 1.82 8 2 1 42.67 3.71 8 2 2 4.05 1.6 8 -2 -3 18.97 2.57 8 -2 -4 5.83 1.79 8 -2 -5 97.7 5.48 8 -2 -6 10.81 2.05 8 -2 -7 66.56 4.43 8 -2 -8 10.92 1.99 8 -2 -9 15.08 2.23 8 -2 -10 11.54 2.01 8 -2 -11 53.66 3.97 8 -2 -12 34.35 3.16 8 -2 -13 36.66 3.24 8 -2 -14 22.77 2.61 8 -2 -15 8.66 1.67 8 -2 -16 18.55 2.37 8 -2 -17 1.89 1.11 8 -2 -18 20.5 2.51 8 -2 -19 9.32 1.76 8 -2 -20 10.24 1.86 8 3 -19 22.06 2.84 8 3 -18 2.11 1.55 8 3 -17 6.01 1.76 8 3 -16 10.07 2.06 8 3 -15 23.52 2.8 8 3 -14 2.37 1.35 8 3 -13 11.87 2.16 8 3 -12 4.84 1.57 8 3 -11 18.65 2.55 8 3 -10 18.59 2.53 8 3 -9 78.47 4.85 8 3 -8 43.57 3.63 8 3 -7 137.25 6.53 8 3 -6 44.12 3.72 8 3 -5 20.42 2.62 8 3 -4 15.51 2.34 8 3 -3 55.78 4.2 8 3 -2 51.2 4.03 8 3 -1 6.42 1.68 8 3 0 0 1.14 8 3 1 7.32 1.79 8 3 2 54.5 4.26 8 3 3 62.94 4.58 8 -3 -4 13.23 2.27 8 3 4 13.27 2.34 8 -3 -5 23.96 2.84 8 -3 -6 42.55 3.65 8 -3 -7 137.16 6.57 8 -3 -8 44.22 3.65 8 -3 -9 79.74 4.83 8 -3 -10 18.79 2.46 8 -3 -11 18.8 2.41 8 -3 -12 7.15 1.6 8 -3 -13 10.15 1.85 8 -3 -14 1.01 0.93 8 -3 -15 22.02 2.51 8 -3 -16 9.19 1.7 8 4 -18 1.94 1.3 8 4 -17 28.59 3.16 8 4 -16 8.7 1.94 8 4 -15 23.4 2.85 8 4 -14 9.58 2.07 8 4 -13 7.46 1.79 8 4 -12 12.14 2.18 8 4 -11 27.18 2.93 8 4 -10 8.47 1.87 8 4 -9 45.7 3.69 8 4 -8 8.04 1.85 8 4 -7 3.28 1.38 8 4 -6 4.07 1.64 8 4 -5 25.14 2.85 8 4 -4 23.38 2.76 8 4 -3 8.6 1.92 8 4 -2 16.51 2.46 8 4 -1 56.49 4.24 8 4 0 34.91 3.43 8 4 1 55.12 4.24 8 4 2 19.39 2.66 8 4 3 7.34 1.9 8 4 4 22.26 2.82 8 -4 -4 23.2 2.71 8 4 5 27.32 2.99 8 -4 -5 23.16 2.76 8 -4 -6 -0.68 1.15 8 4 6 1.55 1.09 8 -4 -7 3.02 1.35 8 -4 -8 7.34 1.65 8 -4 -9 44.63 3.62 8 -4 -10 5.4 1.48 8 -4 -11 22.55 2.61 8 -4 -12 12.34 2.01 8 5 -17 6.89 1.81 8 5 -16 13.25 2.42 8 5 -15 6.99 1.73 8 5 -14 6.08 1.65 8 5 -13 23.64 2.87 8 5 -12 10.86 2.21 8 5 -11 56.68 4.23 8 5 -10 7.6 1.85 8 5 -9 20.59 2.53 8 5 -8 35.34 3.27 8 5 -7 4.96 1.4 8 5 -6 35.78 3.33 8 5 -5 1.17 1.11 8 5 -4 4.32 1.41 8 5 -3 25.13 2.79 8 5 -2 8.29 1.8 8 5 -1 18.36 2.52 8 5 0 14.36 2.28 8 5 1 18.22 2.54 8 5 2 10.41 2.05 8 5 3 27.76 3 8 5 4 3.84 1.36 8 5 5 3.62 1.48 8 -5 -5 3.77 1.37 8 -5 -6 30.25 3.19 8 5 6 36.38 3.42 8 -5 -7 3.14 1.3 8 5 7 4.65 1.64 8 -5 -8 35.66 3.27 8 5 8 32.75 3.22 8 -5 -9 15.14 2.18 8 5 9 20.06 2.59 8 6 -15 10.28 2.11 8 6 -14 68.83 4.82 8 6 -13 4.49 1.58 8 6 -12 2.44 1.22 8 6 -11 38.7 3.5 8 6 -10 10.48 2.06 8 6 -9 9.76 1.97 8 6 -8 25.3 2.8 8 6 -7 7.83 1.82 8 6 -6 20.94 2.64 8 6 -5 17.7 2.42 8 6 -4 34.7 3.25 8 6 -3 41.65 3.55 8 6 -2 73.35 4.68 -8 -6 -2 74.38 4.93 8 6 -1 4.29 1.49 -8 -6 -1 3.58 1.49 8 6 0 64.84 4.46 -8 -6 0 68.73 4.86 8 6 1 3.45 1.39 -8 -6 1 0.87 1.21 8 6 2 69.2 4.53 -8 -6 2 76.05 5.21 8 6 3 37.11 3.42 8 6 4 34.64 3.28 8 6 5 20.42 2.62 8 -6 -5 19.07 2.45 8 6 6 19.36 2.5 8 6 7 5.09 1.47 8 6 8 25.96 2.95 8 6 9 9.73 1.91 8 7 -13 8.48 2 8 7 -12 4.81 1.58 8 7 -11 9.79 2.06 8 7 -10 10.18 2.05 8 7 -9 17.17 2.43 8 7 -8 34.06 3.27 -8 -7 -7 2.49 1.29 8 7 -7 4.7 1.59 8 7 -6 26.06 2.86 -8 -7 -6 27.2 3.08 8 7 -5 36.11 3.34 -8 -7 -5 39.19 3.7 8 7 -4 24.8 2.79 -8 -7 -4 25.41 3.07 -8 -7 -3 7.21 1.9 8 7 -3 7 1.66 8 7 -2 49.52 3.83 -8 -7 -2 52.71 4.41 8 7 -1 45.63 3.72 -8 -7 -1 41.19 3.99 8 7 0 1.12 1.21 -8 -7 0 0.65 1.19 8 7 1 49.87 3.85 -8 -7 1 40.13 4.02 8 7 2 49.16 3.83 -8 -7 2 49.26 4.49 8 7 3 8.31 1.74 8 7 4 20.84 2.57 8 7 5 36.67 3.33 -8 -8 -10 1.63 1.25 8 8 -10 3.54 1.44 -8 -8 -9 14 2.37 8 8 -9 13.83 2.25 -8 -8 -8 4.49 1.54 8 8 -8 7.7 1.75 -8 -8 -7 6.56 1.83 8 8 -7 10.17 1.96 -8 -8 -6 0.72 1.07 8 8 -6 3.7 1.47 -8 -8 -5 7.99 2.04 8 8 -5 7.3 1.69 -8 -8 -4 16.16 2.59 8 8 -4 13.22 2.15 -8 -8 -3 2.98 1.44 8 8 -3 4.58 1.35 8 8 -2 37.2 3.31 -8 -8 -2 38.76 4 -8 -8 -1 1.89 1.39 8 8 -1 3.11 1.22 -8 -8 0 17.74 2.9 8 8 0 17.44 2.29 -8 -8 1 1.52 1.28 8 8 1 1.63 1.2 -8 -8 2 38.18 4.15 -8 -8 3 7.35 2.22 -8 -9 -5 4.43 1.78 8 9 -5 1.16 0.95 -8 -9 -4 1.26 1.39 8 9 -4 3.2 1.24 -8 -9 -3 5.62 1.83 8 9 -3 6.56 1.5 -8 -9 -2 3.68 1.59 -8 -9 -1 6.89 2.02 -8 -9 0 1.33 1.58 -8 -9 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3.45 9 -3 -3 27.52 3.28 9 -3 -4 72.19 5.21 9 3 4 78.98 5.4 9 -3 -5 25.57 3.11 9 3 5 29.95 3.45 9 -3 -6 12.95 2.32 9 -3 -7 9.76 2.03 9 -3 -8 9.41 1.96 9 -3 -9 21.36 2.82 9 -3 -10 14.6 2.32 9 -3 -11 1.69 1.21 9 -3 -12 18.93 2.53 9 -3 -13 28.35 3.06 9 -3 -14 12.79 2.13 9 -3 -15 14.11 2.22 9 4 -14 3.79 1.63 9 4 -13 12.21 2.29 9 4 -12 2.7 1.52 9 4 -11 13.63 2.26 9 4 -10 14.18 2.34 9 4 -9 0.05 1.08 9 4 -8 1.23 1.24 9 4 -7 58.84 4.53 9 4 -6 4.27 1.7 9 4 -5 8.93 1.99 9 4 -4 3.47 1.52 9 4 -3 11.36 2.17 9 4 -2 3.62 1.58 9 4 -1 15.04 2.46 9 4 0 9.13 2.08 9 4 1 12.22 2.35 9 4 2 6.63 1.87 9 4 3 10.82 2.25 9 -4 -3 9.64 2.01 9 4 4 2.51 1.59 9 -4 -4 -0.87 1.34 9 -4 -5 7.45 1.99 9 4 5 6.33 1.84 9 -4 -6 3.75 1.73 9 4 6 1.96 1.35 9 -4 -7 50.22 4.21 9 4 7 50.64 4.45 9 -4 -8 2.85 1.38 9 -4 -9 0.31 1.08 9 -4 -10 8.85 1.88 9 -4 -11 18.15 2.52 9 -4 -12 3.93 1.44 9 5 -13 3.63 1.47 9 5 -12 10.7 2.06 9 5 -11 3.91 1.59 9 5 -10 2.2 1.42 9 5 -9 11.57 2.11 9 5 -8 3.35 1.53 9 5 -7 8.3 1.95 9 5 -6 1.81 1.4 9 5 -5 1.98 1.34 9 5 -4 25.74 3.04 9 5 -3 19.13 2.69 9 5 -2 9.61 2.09 9 5 -1 1.44 1.4 9 5 0 2.67 1.3 9 5 1 0.2 1.12 9 5 2 10.24 2.2 9 5 3 20.71 2.77 9 -5 -3 14.8 2.5 9 5 4 23.75 3.07 9 -5 -4 31.42 3.44 9 5 5 4.55 1.71 9 -5 -5 6.81 1.8 9 -5 -6 0.89 1.22 9 5 6 5.41 1.78 9 -5 -7 5.9 1.63 9 5 7 5.93 1.77 9 -5 -8 8.46 1.94 9 5 8 4.47 1.62 9 5 9 14.11 2.47 9 5 10 1.24 1.34 9 6 -10 10.46 2.19 9 6 -9 -0.49 1.1 9 6 -8 11.75 2.16 9 6 -7 -0.17 1.19 9 6 -6 1.26 1.31 9 6 -5 0.93 1.14 9 6 -4 20.4 2.75 9 6 -3 -2.4 1.43 9 6 -2 18.71 2.66 9 6 -1 69.71 4.92 9 6 0 37.59 3.66 9 6 1 64.64 4.75 9 6 2 19.45 2.75 9 6 3 0.7 1.17 9 6 4 19.09 2.75 9 -6 -4 16.04 2.58 9 6 5 1.38 1.29 9 6 6 3.61 1.42 9 6 7 6.46 1.82 9 6 8 8.58 1.86 9 6 9 1.18 1.21 9 7 -7 4.18 1.57 9 7 -6 10.73 2.03 9 7 -5 3.04 1.46 9 7 -4 15.48 2.34 9 7 -3 -0.6 1.34 9 7 -2 39.91 3.68 9 7 -1 86.26 5.35 9 7 0 34.79 3.52 9 7 1 91.77 5.6 9 7 2 34.32 3.48 9 7 3 2.14 1.2 9 7 4 21.68 2.8 9 7 5 2.36 1.28 10 0 0 1.51 1.5 10 0 -1 0.4 1.17 10 0 1 1.45 1.48 10 0 -2 2.41 1.57 10 0 2 1.05 1.52 10 0 -3 16.11 2.73 10 0 -4 -0.9 1.42 10 0 -5 -0.43 1.42 10 0 -6 2.89 1.65 10 0 -7 5.45 1.96 10 0 -8 22.79 3.14 10 0 -9 3.18 1.66 10 0 -10 29.6 3.45 10 0 -11 2.87 1.53 10 0 -12 2.35 1.37 10 1 -11 10.18 2.28 10 1 -10 6.67 1.92 10 1 -9 3 1.63 10 1 -8 2.47 1.57 10 1 -7 9.88 2.26 10 1 -6 29.98 3.57 10 1 -5 9.98 2.43 10 1 -4 -0.4 1.42 10 1 -3 0.91 1.21 10 1 -2 1.79 1.43 10 1 -1 10.76 2.39 10 -1 1 10.14 2.23 10 1 0 8.73 2.24 10 -1 0 6.35 1.89 10 1 1 12.42 2.58 10 -1 -1 11.26 2.31 10 -1 -2 1 1.38 10 1 2 0.98 1.35 10 -1 -3 2.19 1.6 10 1 3 1.55 1.43 10 -1 -4 0.08 1.3 10 -1 -5 7.31 2.1 10 -1 -6 20.85 3.03 10 -1 -7 10.45 2.16 10 -1 -8 2.75 1.47 10 -1 -9 3.82 1.52 10 -1 -10 10.55 2.26 10 -1 -11 11.6 2.26 10 2 -11 2.19 1.5 10 2 -10 16.41 2.69 10 2 -9 1.07 1.55 10 2 -8 22.53 3.1 10 2 -7 2.05 1.7 10 2 -6 2.9 1.49 10 2 -5 6.58 1.91 10 2 -4 14.83 2.57 10 2 -3 18.28 2.84 10 2 -2 38.6 4.04 10 2 -1 6.18 2.2 10 2 0 55 4.72 10 -2 0 60.07 4.97 10 2 1 2.51 1.75 10 -2 -1 2.47 1.92 10 -2 -2 35.5 3.88 10 2 2 27.54 3.59 10 -2 -3 18.06 2.79 10 2 3 20.76 3.13 10 -2 -4 16.08 2.68 10 2 4 17.9 2.95 10 -2 -5 3.06 1.59 10 2 5 3.71 1.79 10 -2 -6 3.94 1.76 10 -2 -7 0.44 1.35 10 -2 -8 26.9 3.33 10 -2 -9 1.33 1.24 10 -2 -10 16.41 2.6 10 -2 -11 3.08 1.54 10 3 -10 2.39 1.51 10 3 -9 -0.43 1.47 10 3 -8 3.78 1.47 10 3 -7 2.37 1.44 10 3 -6 17.47 2.76 10 3 -5 14.7 2.64 10 3 -4 52.12 4.57 10 3 -3 48.21 4.37 10 3 -2 16.59 2.72 10 3 -1 13.51 2.56 10 3 0 14.03 2.72 10 3 1 13.08 2.51 10 -3 -1 20.64 3.11 10 3 2 17.28 2.85 10 -3 -2 10.88 2.43 10 3 3 56.06 4.81 10 -3 -3 45.11 4.46 10 -3 -4 45.42 4.43 10 3 4 49.43 4.57 10 -3 -5 12.07 2.44 10 3 5 12.93 2.67 10 -3 -6 15.08 2.56 10 3 6 13.08 2.6 10 -3 -7 1.2 1.33 10 3 7 0.1 1.34 10 -3 -8 4.09 1.68 10 -3 -9 0.24 1.14 10 -3 -10 3.1 1.45 10 4 -8 11.3 2.35 10 4 -7 -0.9 1.37 10 4 -6 3.19 1.58 10 4 -5 5.51 1.76 10 4 -4 16.67 2.69 10 4 -3 17.79 2.79 10 4 -2 31.93 3.6 10 4 -1 3.7 1.75 10 4 0 2.45 1.54 10 4 1 3.21 1.59 10 4 2 37.28 3.94 10 -4 -2 28.92 3.6 10 4 3 18.98 2.86 10 -4 -3 15.73 2.83 10 4 4 15.09 2.67 10 -4 -4 10.68 2.35 10 -4 -5 5.76 1.79 10 4 5 6.51 1.94 10 -4 -6 5.03 1.65 10 4 6 2.48 1.54 10 -4 -7 1.1 1.28 10 4 7 1.88 1.42 10 -4 -8 9.33 2.21 10 4 8 14.73 2.75 10 5 -5 8.93 2.16 10 5 -4 8.07 2.05 10 5 -3 6.12 1.9 10 5 -2 9.93 2.21 10 5 -1 2.01 1.55 10 5 0 4.82 1.6 10 5 1 4.83 1.78 10 5 2 12.57 2.43 10 -5 -2 8.74 2.18 10 5 3 4.81 1.84 10 -5 -3 5.57 2 10 5 4 10.57 2.26 10 -5 -4 4.46 1.68 10 5 5 7 1.89 loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.094 0.245 0.018 13.8 0.2 ? 2 -0.094 0.745 0.482 13.8 0.2 ? 3 0.179 0.114 0.684 12.8 0.1 ? 4 0.321 0.886 0.184 12.8 0.1 ? 5 0.406 0.755 0.518 13.8 0.2 ? 6 0.594 0.255 0.982 13.8 0.2 ? 7 0.679 0.386 0.316 12.8 0.1 ? 8 0.821 0.614 0.816 12.8 0.1 ?