#------------------------------------------------------------------------------ #$Date: 2025-08-19 15:49:58 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301806 $ #$URL: svn://www.crystallography.net/cod/cif/2/23/89/2238919.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2238919 loop_ _publ_author_name 'Cedillo-Cruz, Alberto' 'Aguilar, Mar\'ia Isabel' 'Jung-Cook, Helgi' _publ_section_title ; (S)-(+)-cis-4'-Benzyloxypraziquantel ; _journal_coeditor_code RZ5093 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1835 _journal_page_last o1836 _journal_paper_doi 10.1107/S1600536813031735 _journal_volume 69 _journal_year 2013 _chemical_formula_iupac 'C26 H30 N2 O3' _chemical_formula_moiety 'C26 H30 N2 O3' _chemical_formula_sum 'C26 H30 N2 O3' _chemical_formula_weight 418.52 _chemical_melting_point_gt 405 _chemical_melting_point_lt 408 _chemical_name_common ; (S)-(+)-cis-4'-Benzyloxypraziquantel ; _chemical_name_systematic (S)-(+)-2-[cis-4-(Benzyloxy)cyclohexanecarbonyl]-1,2,3,6,7,11b-hexahydro-4H-pyrazino[2,1-a]isoquinolin-4-one _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2013 _cell_angle_alpha 90 _cell_angle_beta 117.399(13) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.007(2) _cell_length_b 10.3322(8) _cell_length_c 16.019(2) _cell_measurement_reflns_used 1613 _cell_measurement_temperature 130(2) _cell_measurement_theta_max 73.2521 _cell_measurement_theta_min 3.3398 _cell_volume 2205.2(5) _computing_cell_refinement 'CrysAlis PRO (Agilent, 2011)' _computing_data_collection 'CrysAlis PRO (Agilent, 2011)' _computing_data_reduction 'CrysAlis PRO (Agilent, 2011)' _computing_molecular_graphics ; Mercury (Macrae et al., 2006) and ORTEP-3 for Windows (Farrugia, 2012) ; _computing_publication_material ; WinGX (Farrugia, 2012) and publCIF (Westrip, 2010) ; _computing_structure_refinement 'SHELXL2013 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS2013 (Sheldrick, 2008)' _diffrn_ambient_temperature 130(2) _diffrn_detector_area_resol_mean 10.4685 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur (Atlas, Gemini)' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator Graphite _diffrn_radiation_source 'Enhance (Cu) X-ray Source' _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0567 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 8420 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 68.251 _diffrn_reflns_theta_min 5.542 _exptl_absorpt_coefficient_mu 0.656 _exptl_absorpt_correction_T_max 0.979 _exptl_absorpt_correction_T_min 0.937 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; [CrysAlis PRO (Agilent, 2011), based on expressions derived by Clark & Reid (1995)] ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.261 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 896 _exptl_crystal_size_max 0.590 _exptl_crystal_size_mid 0.308 _exptl_crystal_size_min 0.129 _refine_diff_density_max 0.248 _refine_diff_density_min -0.230 _refine_ls_abs_structure_details ; Flack parameter determined using 868 quotients [(I^+^)-(I^-^)]/[(I^+^)+(I^-^)] (Parsons et al., 2013) ; _refine_ls_abs_structure_Flack 0.4(3) _refine_ls_extinction_coef 0.00115(17) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL2013 (Sheldrick, 2008)' _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 558 _refine_ls_number_reflns 5852 _refine_ls_number_restraints 4 _refine_ls_restrained_S_all 1.030 _refine_ls_R_factor_all 0.0913 _refine_ls_R_factor_gt 0.0521 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+0.6847P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1103 _refine_ls_wR_factor_ref 0.1373 _reflns_number_gt 3845 _reflns_number_total 5852 _reflns_threshold_expression I>2\s(I) _iucr_refine_instructions_details ; TITL Sc4OHPZQ in P21 CELL 1.54184 15.0066 10.3322 16.0193 90.000 117.399 90.000 ZERR 4.00 0.0021 0.0008 0.0020 0.000 0.013 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C 2.31000 20.84392 1.02000 10.20751 1.58860 0.56870 = 0.86500 51.65125 0.21560 0.018 0.009 89.900 0.770 12.011 SFAC H 0.49300 10.51091 0.32291 26.12573 0.14019 3.14236 = 0.04081 57.79977 0.00304 0.000 0.000 0.660 0.320 1.008 SFAC N 12.21261 0.00570 3.13220 9.89331 2.01250 28.99754 = 1.16630 0.58260 -11.52901 0.031 0.018 173.000 0.700 14.007 SFAC O 3.04850 13.27711 2.28680 5.70111 1.54630 0.32390 = 0.86700 32.90894 0.25080 0.049 0.032 304.000 0.660 15.999 UNIT 104 120 8 12 MERG 2 OMIT 9 -10 1 OMIT -8 -11 2 OMIT -2 -2 4 OMIT -1 -2 4 OMIT -1 0 4 OMIT -12 0 5 OMIT -3 -2 6 OMIT -2 -2 6 OMIT -12 1 9 OMIT -2 -9 10 OMIT -1 -9 10 OMIT -17 0 12 OMIT -16 0 14 OMIT -17 1 14 EQIV $1 -x, y+1/2, -z+1 HTAB C20 O2_$1 EQIV $2 -x, y+1/2, -z HTAB C20A O2A_$2 HTAB C20B O2A_$2 SHEL 8.0 0.83 EADP O3A O3B EADP C21A C21B EADP C21A C17A C20A C20B DFIX 1.380 0.010 C21B C26A DFIX 1.380 0.020 C21B C22A DFIX 1.500 0.010 C21B C20B FMAP 2 PLAN 25 SIZE 0.129 0.308 0.590 ACTA BOND $H CONF L.S. 99 TEMP -143.00 WGHT 0.046200 0.684700 EXTI 0.001153 FVAR 5.25824 0.22762 MOLE 1 O1 4 0.637453 0.200940 0.739089 11.00000 0.04936 0.03272 = 0.06258 0.00637 0.03358 0.01447 O2 4 0.277844 0.197255 0.562427 11.00000 0.04308 0.02810 = 0.06851 0.00332 0.01956 -0.00767 N1 3 0.590935 0.412777 0.719752 11.00000 0.04083 0.02810 = 0.03202 -0.00060 0.01427 0.00712 N2 3 0.397578 0.344047 0.585970 11.00000 0.03628 0.02494 = 0.04577 0.00261 0.02061 -0.00184 C12 1 0.513546 0.513311 0.679866 11.00000 0.03171 0.02712 = 0.03172 0.00624 0.01782 0.00751 AFIX 13 H12 2 0.479200 0.522352 0.720258 11.00000 -1.20000 AFIX 0 C13 1 0.300049 0.310956 0.556236 11.00000 0.03750 0.03211 = 0.03389 -0.00335 0.01756 -0.00371 C16 1 0.037717 0.463136 0.419474 11.00000 0.03840 0.04694 = 0.03727 0.00325 0.01366 -0.00111 AFIX 23 H16C 2 -0.029424 0.422602 0.386336 11.00000 -1.20000 H16D 2 0.049201 0.513897 0.372887 11.00000 -1.20000 AFIX 0 C2 1 0.492352 0.747682 0.636134 11.00000 0.03600 0.03061 = 0.03337 -0.00149 0.01644 -0.00210 AFIX 43 H2 2 0.422555 0.735633 0.615358 11.00000 -1.20000 AFIX 0 C19 1 0.220252 0.497609 0.598100 11.00000 0.03505 0.03178 = 0.03746 0.00041 0.01578 -0.00112 AFIX 23 H19A 2 0.202779 0.442400 0.638942 11.00000 -1.20000 H19B 2 0.287981 0.534086 0.636929 11.00000 -1.20000 AFIX 0 C9 1 0.573750 0.285076 0.698969 11.00000 0.04061 0.03212 = 0.04460 0.00939 0.03030 0.00772 O3 4 0.008586 0.488770 0.557027 11.00000 0.03476 0.05656 = 0.04886 0.00955 0.01677 0.00630 C1 1 0.558220 0.643193 0.674675 11.00000 0.03839 0.02444 = 0.02642 0.00290 0.01799 0.00455 C11 1 0.436707 0.470943 0.581568 11.00000 0.03252 0.02959 = 0.03861 0.00363 0.01779 0.00445 AFIX 23 H11A 2 0.381054 0.534340 0.555365 11.00000 -1.20000 H11B 2 0.468735 0.467820 0.539646 11.00000 -1.20000 AFIX 0 C10 1 0.474746 0.244452 0.622027 11.00000 0.04817 0.02332 = 0.05235 0.00136 0.03012 0.00495 AFIX 23 H10A 2 0.485242 0.211575 0.569163 11.00000 -1.20000 H10B 2 0.449369 0.171518 0.645160 11.00000 -1.20000 AFIX 0 C14 1 0.220700 0.415436 0.518078 11.00000 0.03486 0.03064 = 0.04032 -0.00013 0.01788 -0.00531 AFIX 13 H14 2 0.236190 0.473432 0.476469 11.00000 -1.20000 AFIX 0 C7 1 0.733431 0.554715 0.757521 11.00000 0.03615 0.04096 = 0.04430 -0.00800 0.01107 0.00048 AFIX 23 H7A 2 0.794625 0.591135 0.809924 11.00000 -1.20000 H7B 2 0.753257 0.512308 0.713160 11.00000 -1.20000 AFIX 0 C15 1 0.117229 0.357270 0.460165 11.00000 0.03987 0.03486 = 0.04109 -0.00141 0.01604 -0.00332 AFIX 23 H15C 2 0.100832 0.299099 0.500273 11.00000 -1.20000 H15D 2 0.117206 0.305124 0.408309 11.00000 -1.20000 AFIX 0 C17 1 0.039592 0.554477 0.495710 11.00000 0.04196 0.03904 = 0.04449 0.01439 0.02221 0.00922 AFIX 13 H17 2 -0.007165 0.628345 0.464847 11.00000 -1.20000 AFIX 0 C6 1 0.661212 0.661630 0.708151 11.00000 0.03473 0.03199 = 0.02893 -0.00663 0.01342 -0.00242 C22 1 -0.225708 0.378193 0.554386 11.00000 0.03552 0.06459 = 0.04430 -0.00650 0.02233 0.00719 AFIX 43 H22 2 -0.274219 0.426799 0.503370 11.00000 -1.20000 AFIX 0 C18 1 0.143866 0.607583 0.557238 11.00000 0.04779 0.03491 = 0.04245 -0.00594 0.01975 -0.00160 AFIX 23 H18A 2 0.143215 0.658935 0.609130 11.00000 -1.20000 H18B 2 0.163793 0.665628 0.519536 11.00000 -1.20000 AFIX 0 C8 1 0.687979 0.455823 0.795490 11.00000 0.03906 0.04504 = 0.03544 0.00109 0.00535 0.01297 AFIX 23 H8A 2 0.733785 0.380870 0.820797 11.00000 -1.20000 H8B 2 0.678078 0.494095 0.847277 11.00000 -1.20000 AFIX 0 C5 1 0.694400 0.783251 0.697220 11.00000 0.04072 0.04282 = 0.04810 -0.00880 0.02220 -0.01149 AFIX 43 H5 2 0.763834 0.796003 0.716457 11.00000 -1.20000 AFIX 0 C21 1 -0.123834 0.393346 0.579736 11.00000 0.03370 0.04265 = 0.04493 -0.00619 0.01774 0.00217 C3 1 0.527490 0.867401 0.628018 11.00000 0.04691 0.02932 = 0.03239 -0.00143 0.01576 -0.00446 AFIX 43 H3 2 0.481965 0.937245 0.601045 11.00000 -1.20000 AFIX 0 C23 1 -0.256640 0.293845 0.602326 11.00000 0.04724 0.07703 = 0.04078 -0.01123 0.02696 -0.01151 AFIX 43 H23 2 -0.326171 0.283898 0.583824 11.00000 -1.20000 AFIX 0 C20 1 -0.096107 0.475695 0.517905 11.00000 0.03567 0.04760 = 0.06527 0.01200 0.02045 0.00448 AFIX 23 H20A 2 -0.122387 0.435593 0.454879 11.00000 -1.20000 H20B 2 -0.127123 0.562285 0.510429 11.00000 -1.20000 AFIX 0 C26 1 -0.055466 0.326075 0.655254 11.00000 0.03831 0.04281 = 0.04689 -0.00439 0.01465 -0.00533 AFIX 43 H26 2 0.014165 0.337240 0.674726 11.00000 -1.20000 AFIX 0 C25 1 -0.086723 0.240693 0.704453 11.00000 0.05368 0.04850 = 0.04123 -0.00814 0.01262 -0.00380 AFIX 43 H25 2 -0.038024 0.194556 0.756926 11.00000 -1.20000 AFIX 0 C4 1 0.628826 0.886185 0.659022 11.00000 0.05248 0.03709 = 0.04077 -0.00788 0.02176 -0.01272 AFIX 43 H4 2 0.653487 0.969074 0.654226 11.00000 -1.20000 AFIX 0 C24 1 -0.186210 0.222915 0.677999 11.00000 0.05635 0.06670 = 0.05089 -0.01157 0.03300 -0.01692 AFIX 43 H24 2 -0.207170 0.163229 0.710569 11.00000 -1.20000 AFIX 0 MOLE 2 C15A 1 0.094843 0.360237 -0.063510 11.00000 0.03715 0.04045 = 0.04698 -0.00201 0.01680 -0.00572 AFIX 23 H15A 2 0.097673 0.321239 -0.118691 11.00000 -1.20000 H15B 2 0.079015 0.290534 -0.030024 11.00000 -1.20000 AFIX 0 C16A 1 0.011748 0.461395 -0.097060 11.00000 0.04087 0.04022 = 0.04644 0.01200 0.01781 -0.00039 AFIX 23 H16A 2 0.022817 0.525110 -0.137518 11.00000 -1.20000 H16B 2 -0.053680 0.418728 -0.135310 11.00000 -1.20000 AFIX 0 N1A 3 0.569920 0.405330 0.203315 11.00000 0.03902 0.02424 = 0.03786 0.00469 0.01873 0.00445 O1A 4 0.612377 0.192115 0.215819 11.00000 0.04761 0.02774 = 0.06482 0.00762 0.03240 0.00841 N2A 3 0.374629 0.344635 0.068569 11.00000 0.04065 0.02066 = 0.04692 0.00332 0.02199 0.00226 C13A 1 0.276206 0.312064 0.036358 11.00000 0.04164 0.03345 = 0.03841 -0.00179 0.01559 -0.00839 C1A 1 0.542083 0.637466 0.164404 11.00000 0.03799 0.03323 = 0.02427 -0.00061 0.01577 -0.00297 O2A 4 0.254108 0.198438 0.039261 11.00000 0.04732 0.03062 = 0.08521 0.00707 0.02536 -0.00749 C10A 1 0.449141 0.243304 0.099745 11.00000 0.04958 0.02056 = 0.04995 -0.00076 0.02514 0.00020 AFIX 23 H10C 2 0.458264 0.214246 0.045278 11.00000 -1.20000 H10D 2 0.422798 0.168849 0.120530 11.00000 -1.20000 AFIX 0 C11A 1 0.414311 0.472489 0.067593 11.00000 0.04424 0.02677 = 0.03597 0.00044 0.02025 -0.00385 AFIX 23 H11C 2 0.359361 0.536928 0.045692 11.00000 -1.20000 H11D 2 0.443701 0.473498 0.023506 11.00000 -1.20000 AFIX 0 C9A 1 0.549959 0.278715 0.177910 11.00000 0.04694 0.02827 = 0.04417 0.00869 0.03142 0.00317 C12A 1 0.494309 0.507957 0.165812 11.00000 0.04323 0.02315 = 0.03628 0.00401 0.02500 0.00257 AFIX 13 H12A 2 0.461465 0.516237 0.207529 11.00000 -1.20000 AFIX 0 C14A 1 0.197235 0.418011 0.001926 11.00000 0.04192 0.02973 = 0.04216 0.00138 0.01742 -0.00334 AFIX 13 H14A 2 0.215252 0.482598 -0.034318 11.00000 -1.20000 AFIX 0 C19A 1 0.193431 0.487601 0.084859 11.00000 0.05025 0.03835 = 0.03792 -0.00022 0.01859 -0.00035 AFIX 23 H19C 2 0.180897 0.423905 0.124431 11.00000 -1.20000 H19D 2 0.258724 0.529994 0.124088 11.00000 -1.20000 AFIX 0 C6A 1 0.645095 0.653287 0.197576 11.00000 0.04458 0.03154 = 0.03646 -0.00381 0.02286 -0.00640 C2A 1 0.478957 0.744866 0.128247 11.00000 0.04810 0.02985 = 0.03239 0.00024 0.02146 -0.00071 AFIX 43 H2A 2 0.408687 0.735011 0.105751 11.00000 -1.20000 AFIX 0 C5A 1 0.682633 0.773600 0.192627 11.00000 0.04838 0.04677 = 0.03422 -0.00477 0.01805 -0.01606 AFIX 43 H5A 2 0.752751 0.783667 0.214258 11.00000 -1.20000 AFIX 0 C4A 1 0.620555 0.879024 0.157032 11.00000 0.06996 0.04025 = 0.03894 -0.00904 0.02423 -0.02364 AFIX 43 H4A 2 0.647818 0.961006 0.154403 11.00000 -1.20000 AFIX 0 C8A 1 0.667103 0.442422 0.279545 11.00000 0.04744 0.04113 = 0.04386 0.00170 0.01616 0.00570 AFIX 23 H8D 2 0.710916 0.365296 0.302543 11.00000 -1.20000 H8C 2 0.658059 0.478317 0.332451 11.00000 -1.20000 AFIX 0 C7A 1 0.715731 0.542422 0.245023 11.00000 0.03778 0.04305 = 0.05233 -0.00715 0.02103 -0.00389 AFIX 23 H7C 2 0.777215 0.575666 0.298817 11.00000 -1.20000 H7D 2 0.735485 0.501693 0.200067 11.00000 -1.20000 AFIX 0 C18A 1 0.110030 0.589006 0.048478 11.00000 0.07220 0.03522 = 0.03894 0.00254 0.02631 0.00884 AFIX 23 H18C 2 0.107058 0.631251 0.102611 11.00000 -1.20000 H18D 2 0.126121 0.656334 0.013529 11.00000 -1.20000 AFIX 0 PART 2 C21A 1 -0.102023 0.373933 0.123096 -21.00000 0.06314 0.04517 = 0.06555 -0.00206 0.04207 0.00541 PART 0 C17A 1 0.008599 0.531340 -0.015179 11.00000 0.06314 0.04517 = 0.06555 -0.00206 0.04207 0.00541 AFIX 13 H17A 2 -0.041310 0.603349 -0.040785 11.00000 -1.20000 AFIX 0 C3A 1 0.517651 0.865308 0.124857 11.00000 0.06297 0.02471 = 0.03441 -0.00195 0.02481 -0.00448 AFIX 43 H3A 2 0.474372 0.937898 0.100796 11.00000 -1.20000 AFIX 0 C26A 1 -0.042946 0.298817 0.194719 11.00000 0.05104 0.04979 = 0.07954 -0.02076 0.02909 -0.01039 AFIX 43 H26A 2 0.026926 0.316774 0.227236 11.00000 -1.20000 AFIX 0 C23A 1 -0.245864 0.261199 0.112117 11.00000 0.04896 0.09926 = 0.04844 -0.02196 0.02546 -0.01152 AFIX 43 H23A 2 -0.316337 0.247312 0.082876 11.00000 -1.20000 AFIX 0 C24A 1 -0.185091 0.188097 0.187634 11.00000 0.06237 0.07154 = 0.05456 -0.02108 0.03684 -0.02710 AFIX 43 H24A 2 -0.213587 0.124847 0.211279 11.00000 -1.20000 AFIX 0 C25A 1 -0.082145 0.205110 0.230270 11.00000 0.06268 0.06383 = 0.05165 -0.00752 0.02214 0.00360 AFIX 43 H25A 2 -0.039380 0.153739 0.282676 11.00000 -1.20000 AFIX 0 C22A 1 -0.206888 0.354392 0.077732 11.00000 0.06622 0.07496 = 0.06470 0.00575 0.04328 0.01996 AFIX 43 H22A 2 -0.251131 0.410715 0.029621 11.00000 -1.20000 AFIX 0 PART 2 O3A 4 -0.027247 0.429403 0.025617 -21.00000 0.05090 0.03009 = 0.04010 -0.00912 0.02526 -0.00442 C20A 1 -0.053238 0.481387 0.092941 -21.00000 0.06314 0.04517 = 0.06555 -0.00206 0.04207 0.00541 AFIX 23 H20C 2 -0.100628 0.554365 0.065424 -21.00000 -1.20000 H20D 2 0.007480 0.513865 0.147932 -21.00000 -1.20000 AFIX 0 PART 1 O3B 4 0.005911 0.481346 0.066090 21.00000 0.05090 0.03009 = 0.04010 -0.00912 0.02526 -0.00442 C20B 1 -0.106062 0.456530 0.034381 21.00000 0.06314 0.04517 = 0.06555 -0.00206 0.04207 0.00541 AFIX 23 H20E 2 -0.138354 0.412913 -0.027567 21.00000 -1.20000 H20F 2 -0.142179 0.538127 0.030946 21.00000 -1.20000 AFIX 0 C21B 1 -0.102958 0.368602 0.111986 21.00000 0.06314 0.04517 = 0.06555 -0.00206 0.04207 0.00541 HKLF 4 REM Sc4OHPZQ in P21 REM R1 = 0.0521 for 3845 Fo > 4sig(Fo) and 0.0913 for all 5852 data REM 558 parameters refined using 4 restraints END WGHT 0.0462 0.6847 REM Highest difference peak 0.248, deepest hole -0.230, 1-sigma level 0.044 Q1 1 -0.1385 0.3773 0.0700 11.00000 0.05 0.25 Q2 1 0.2425 0.5218 0.1610 11.00000 0.05 0.21 Q3 1 -0.1062 0.4749 -0.0035 11.00000 0.05 0.20 Q4 1 0.6411 0.1584 0.6724 11.00000 0.05 0.19 Q5 1 -0.0307 0.4797 0.3616 11.00000 0.05 0.18 Q6 1 0.2761 0.6393 -0.0012 11.00000 0.05 0.18 Q7 1 -0.1672 0.4942 0.4349 11.00000 0.05 0.18 Q8 1 0.5161 0.6645 0.6221 11.00000 0.05 0.17 Q9 1 0.7241 0.9571 0.1201 11.00000 0.05 0.16 Q10 1 0.6095 0.2611 0.7481 11.00000 0.05 0.16 Q11 1 0.6847 1.0374 0.1401 11.00000 0.05 0.16 Q12 1 -0.0584 0.5394 0.6241 11.00000 0.05 0.16 Q13 1 -0.1795 0.6117 0.5985 11.00000 0.05 0.16 Q14 1 0.5081 1.0705 0.6288 11.00000 0.05 0.16 Q15 1 0.7974 0.8316 0.2592 11.00000 0.05 0.16 Q16 1 0.5937 0.0907 0.2000 11.00000 0.05 0.15 Q17 1 0.0077 0.7507 0.4814 11.00000 0.05 0.15 Q18 1 -0.0547 0.2575 0.8332 11.00000 0.05 0.15 Q19 1 0.1627 0.2795 0.3643 11.00000 0.05 0.15 Q20 1 -0.2226 0.1453 0.6028 11.00000 0.05 0.15 Q21 1 -0.2885 0.3608 0.0008 11.00000 0.05 0.15 Q22 1 -0.1399 0.5766 0.4622 11.00000 0.05 0.15 Q23 1 -0.2619 0.1846 0.0587 11.00000 0.05 0.15 Q24 1 0.2363 0.4599 -0.0636 11.00000 0.05 0.15 Q25 1 0.5221 1.0333 0.0604 11.00000 0.05 0.15 ; _cod_data_source_file rz5093.cif _cod_data_source_block I _cod_database_code 2238919 #BEGIN Tags that were not found in dictionaries: _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 0.698 _shelx_estimated_absorpt_t_max 0.920 _shelx_hkl_checksum 69126 _shelx_hkl_file ; -5 7 6-708.540 443.117 4 -5 7 7 507.995 652.960 4 -4 7 6 6.82781 304.371 4 -4 7 7 1015.55 419.931 4 -4 7 8 135.736 810.726 4 -3 7 6 5803.43 593.582 4 -3 7 7 1554.30 411.216 4 -3 7 8 11969.9 1083.84 4 -2 7 -13-82.6344 243.181 8 -2 7 6 6520.82 594.696 4 -2 7 7 3649.21 535.284 4 -1 7 6 25489.0 984.945 4 -1 7 7 8793.15 707.318 4 0 7 -13 109.065 166.238 8 0 7 6 2892.46 474.359 4 0 7 7 2538.20 420.234 4 1 7 -13 790.338 309.417 8 12 7 -7 3359.45 516.586 9 13 7 -9 1524.51 391.578 9 13 7 -8 2617.60 434.012 9 13 7 -7 101.468 284.662 9 14 7 -12 1430.35 205.868 9 14 7 -11 673.416 208.225 9 14 7 -10 752.993 189.848 9 14 7 -9 313.690 239.998 9 14 7 -8 290.964 137.248 9 -6 6 9 186.484 292.075 4 -5 6 8 4489.75 647.932 4 -5 6 9 204.087 448.787 4 -4 6 7 3493.92 484.799 4 -4 6 8 612.960 377.820 4 -4 6 9 723.295 609.331 4 -3 6 5-609.913 382.985 4 -3 6 6 86.4640 339.110 4 -3 6 7 2328.60 330.513 4 -3 6 8 11068.4 773.808 4 -3 6 9 6443.10 683.601 4 -2 6 -14 112.133 264.761 8 -2 6 3 1182.00 264.896 4 -2 6 4 11565.1 658.862 4 -2 6 5 1324.09 396.257 4 -2 6 6 410.686 318.381 4 -2 6 7 221.695 433.628 4 -2 6 8 10727.5 754.035 4 -2 6 9 9113.10 734.304 4 -1 6 3 522.803 289.382 4 -1 6 4 2615.68 444.803 4 -1 6 5 185.515 366.988 4 -1 6 6 2923.89 425.592 4 -1 6 7 2628.36 452.558 4 -1 6 8 5197.56 695.685 4 -1 6 9 5072.51 590.031 4 0 6 -15 357.964 225.497 8 0 6 3 682.923 179.263 4 0 6 4 3242.90 404.287 4 0 6 5 1786.05 438.949 4 0 6 6 5686.27 605.250 4 0 6 7 562.935 460.063 4 0 6 8 31894.8 1298.54 4 1 6 -15 22.9871 335.087 8 1 6 -14-15.4376 364.058 8 1 6 3 1107.28 316.566 4 1 6 4 19047.3 851.883 4 1 6 5 2105.42 463.304 4 1 6 6 4995.30 554.227 4 1 6 7 5138.24 639.099 4 1 6 8 8795.89 771.263 4 2 6 -16 239.590 208.080 8 2 6 -15 973.552 372.994 8 2 6 -14 3670.93 510.065 8 2 6 3 2691.40 369.213 4 2 6 4 13351.7 735.685 4 2 6 5 1580.59 310.561 4 2 6 6 14479.1 812.620 4 2 6 7 5226.17 544.273 4 3 6 -16 5745.83 454.674 8 3 6 -15 885.382 353.985 8 3 6 -14 3793.89 552.718 8 3 6 -13 3347.29 404.475 8 3 6 3 1073.32 204.415 4 3 6 4 10930.3 642.711 4 3 6 5 2290.89 427.306 4 3 6 6 4862.29 579.238 4 4 6 -16 8250.90 526.793 8 4 6 -15-262.816 439.473 8 4 6 -14 2418.93 462.297 8 4 6 -13 399.460 326.599 8 4 6 -12 2702.03 453.786 8 4 6 3 3402.77 566.855 4 4 6 4 487.809 306.812 4 4 6 5 821.891 285.142 4 5 6 -16 3648.10 403.400 8 5 6 -15 883.233 265.815 8 5 6 -14 2002.24 476.234 8 5 6 4 7787.74 635.108 4 10 6 -3 17474.2 918.898 9 11 6 -4 5987.06 682.685 9 11 6 -3 3015.27 371.867 9 11 6 -2 12751.7 749.473 9 12 6 -5 1443.37 511.287 9 12 6 -4 540.801 331.311 9 12 6 -3 1176.80 277.086 9 12 6 -2 2403.28 489.328 9 12 6 -1 3429.98 460.731 9 13 6 -7 613.711 337.269 9 13 6 -6 277.051 444.288 9 13 6 -5 740.073 441.385 9 13 6 -4 1229.19 374.299 9 13 6 -3 795.947 366.918 9 13 6 -2 339.984 150.270 9 14 6 -9 749.642 385.649 9 14 6 -8 1059.80 243.022 9 14 6 -7 11.1866 345.919 9 14 6 -6 97.3185 264.207 9 14 6 -5 1304.24 275.319 9 14 6 -4 885.376 294.016 9 14 6 -3 1356.81 194.446 9 14 6 -2 2200.78 374.442 9 15 6 -13-234.651 90.7093 9 15 6 -12 1316.58 175.891 9 15 6 -11 55.1331 237.072 9 15 6 -10 1976.38 369.806 9 15 6 -9 10.0517 355.613 9 15 6 -8 1947.41 340.927 9 15 6 -7 379.249 217.836 9 15 6 -6 675.536 235.710 9 15 6 -5-277.784 127.113 9 15 6 -4 378.883 191.827 9 16 6 -10 895.728 232.028 9 16 6 -9 574.419 198.823 9 16 6 -8 97.6534 87.4864 9 -6 5 10 9802.35 851.664 4 -5 5 9 705.230 291.115 4 -5 5 10 3115.20 582.575 4 -4 5 8 37981.7 1341.74 4 -4 5 9-246.565 312.368 4 -4 5 10 8221.36 770.564 4 -3 5 7 7584.23 695.533 4 -3 5 8-282.920 539.142 4 -3 5 9 645.350 299.212 4 -3 5 10 5787.07 824.320 4 -2 5 -15 2037.17 292.457 8 -2 5 5 7388.17 576.926 4 -2 5 6 16937.2 828.073 4 -2 5 7 9733.87 750.855 4 -2 5 8 7378.50 687.676 4 -2 5 9 2427.26 326.767 4 -2 5 10 5690.79 551.201 4 -1 5 -15 702.512 368.449 8 -1 5 2 10574.1 511.420 4 -1 5 3 691.661 368.617 4 -1 5 4 7458.08 526.365 4 -1 5 5 2264.54 451.047 4 -1 5 6 41746.0 1208.61 4 -1 5 7 577.749 461.437 4 -1 5 8 1366.85 446.261 4 -1 5 9 11703.8 900.131 4 -1 5 10 4696.68 496.070 4 0 5 -16 342.500 268.147 8 0 5 -15 573.220 383.640 8 0 5 1 1937.84 329.302 4 0 5 2 10062.6 517.140 4 0 5 3 4043.64 427.726 4 0 5 4 1829.25 355.553 4 0 5 5 1082.43 352.483 4 0 5 6 25675.4 996.490 4 0 5 7 1850.69 498.914 4 0 5 8 5372.00 674.058 4 0 5 9 334.724 404.350 4 1 5 -16 210.467 241.489 8 1 5 -15 64.8586 391.180 8 1 5 1 674.179 214.423 4 1 5 2 62914.8 1113.02 4 1 5 3 2944.10 359.673 4 1 5 4 9510.10 597.641 4 1 5 5 3490.24 447.635 4 1 5 6 2935.07 483.614 4 1 5 7 544.299 558.676 4 1 5 8 13170.9 856.267 4 1 5 9 11774.7 866.472 4 2 5 -17 1434.25 249.643 8 2 5 -16 293.956 342.416 8 2 5 -15 630.367 507.650 8 2 5 0 39398.8 719.972 4 2 5 1 5257.92 408.397 4 2 5 2 13137.8 569.054 4 2 5 3 250.558 337.808 4 2 5 4 33292.1 1040.78 4 2 5 5 7510.24 648.645 4 2 5 6 19074.7 917.231 4 2 5 7 7763.29 683.385 4 2 5 8 5810.69 742.273 4 3 5 -17 524.605 284.138 8 3 5 -16 2059.00 482.684 8 3 5 -15 1724.98 464.902 8 3 5 -14 5117.61 668.500 8 3 5 0 78681.3 1082.88 4 3 5 1 644.518 282.689 4 3 5 2 5115.68 420.519 4 3 5 3 12060.9 670.129 4 3 5 4 35246.4 1131.60 4 3 5 5 4083.93 576.973 4 3 5 6 4059.25 599.585 4 3 5 7 794.161 274.555 4 4 5 -17 870.304 321.527 8 4 5 -16 5967.94 609.804 8 4 5 -15 2499.13 682.826 8 4 5 -14 4568.19 555.341 8 4 5 -13 1069.41 466.617 8 4 5 0 10649.9 551.124 4 4 5 1 334.827 238.264 4 4 5 2 31369.2 909.227 4 4 5 3 18.3760 303.077 4 4 5 4 2994.93 450.003 4 4 5 5 4833.38 536.189 4 4 5 6 1222.00 277.797 4 4 5 7 10207.7 870.361 4 5 5 -17 600.796 366.080 8 5 5 -16 2022.22 432.798 8 5 5 -15 81.6585 461.849 8 5 5 -14 2535.76 482.465 8 5 5 -13 841.655 335.151 8 5 5 -12 1188.66 405.846 8 5 5 -11 1299.25 424.844 8 5 5 0 5067.99 372.117 4 5 5 1 1342.24 244.108 4 5 5 2 2990.21 333.957 4 5 5 3 2311.73 498.395 4 5 5 4 6946.43 632.769 4 5 5 5 1101.64 379.210 4 5 5 6 5810.95 595.972 4 6 5 -17 246.355 235.877 8 6 5 -16 1108.24 448.394 8 6 5 -15-140.773 288.132 8 6 5 -14 99.0173 92.4332 8 6 5 -13-48.6610 277.848 8 6 5 -12 2123.37 435.134 8 6 5 0 6738.87 523.800 4 6 5 1 893.057 315.186 4 6 5 2 1149.83 291.293 4 6 5 3 3636.49 557.086 4 6 5 4 1511.17 353.564 4 6 5 5 46.3040 373.009 4 7 5 -17 234.011 139.078 8 7 5 -16-177.851 297.791 8 7 5 -15 908.964 464.678 8 7 5 -14 577.706 358.039 8 7 5 -13-119.605 110.275 8 7 5 1 1805.45 321.579 4 7 5 2 8142.72 646.547 4 7 5 3 925.060 402.855 4 8 5 -17 277.415 144.910 8 8 5 -16 599.402 326.661 8 8 5 -15-10.5530 211.569 8 8 5 -14 2500.03 483.725 8 8 5 2 16276.8 842.668 4 9 5 -16 1914.02 377.143 8 9 5 -15-41.9632 368.584 8 9 5 -2 17391.8 905.986 9 9 5 -1 5571.33 527.080 9 9 5 0 9091.98 756.948 9 9 5 1 12660.2 781.690 9 9 5 2 2837.41 401.608 9 10 5 -2 19185.2 983.965 9 10 5 -1 4549.79 599.071 9 10 5 0 4723.24 474.396 9 10 5 1 3999.37 504.184 9 10 5 2 1963.35 365.829 9 10 5 3-84.4091 303.635 9 11 5 -3 8725.15 696.923 9 11 5 -2 22474.1 1085.58 9 11 5 -1 10.3729 433.186 9 11 5 0 1917.75 385.484 9 11 5 1-106.994 229.987 9 11 5 2 831.886 268.586 9 11 5 3 532.560 260.754 9 12 5 -4 11424.7 827.060 9 12 5 -3 2972.46 421.652 9 12 5 -2 797.051 344.183 9 12 5 -1 3087.63 431.847 9 12 5 0 274.509 333.341 9 12 5 1 220.638 255.511 9 12 5 2 4.61230 324.539 9 12 5 3 381.144 171.284 9 13 5 -6 11739.3 797.139 9 13 5 -5-147.150 242.106 9 13 5 -4 1959.52 348.770 9 13 5 -3 379.470 281.538 9 13 5 -2-326.371 392.408 9 13 5 -1 1451.99 348.811 9 13 5 0 3102.56 474.823 9 13 5 1 1136.09 221.497 9 13 5 2 495.353 211.480 9 14 5 -7 31.5522 401.244 9 14 5 -6 3369.57 674.084 9 14 5 -5 309.724 231.832 9 14 5 -4 318.172 430.829 9 14 5 -3 343.169 413.492 9 14 5 -2 680.338 237.179 9 14 5 -1 1592.40 283.466 9 14 5 0 1335.98 336.143 9 14 5 1 1766.25 209.629 9 15 5 -9 95.7839 470.167 9 15 5 -8 1748.49 538.571 9 15 5 -7 425.536 346.005 9 15 5 -6 7.92950 398.232 9 15 5 -5 1073.08 495.254 9 15 5 -4-113.923 359.991 9 15 5 -3-43.5269 217.352 9 15 5 -2-23.7579 259.442 9 15 5 -1 875.363 222.762 9 16 5 -13 441.061 157.927 9 16 5 -12 845.122 298.932 9 16 5 -11 573.654 327.356 9 16 5 -10 1519.09 434.856 9 16 5 -9 1318.50 369.053 9 16 5 -8 1541.33 394.425 9 16 5 -7 112.976 330.024 9 16 5 -6 916.252 341.798 9 16 5 -5 180.949 233.955 9 16 5 -4 195.058 135.318 9 17 5 -9-442.278 227.249 9 17 5 -8 852.267 134.337 9 -6 4 11 263.810 536.598 4 -5 4 10 4376.85 756.665 4 -5 4 11 90.2050 657.375 4 -4 4 9 5935.52 553.629 4 -4 4 10 4995.96 864.463 4 -4 4 11 1145.52 551.716 4 -3 4 -15 71.9242 213.147 8 -3 4 8 8059.22 705.834 4 -3 4 9 3148.61 556.747 4 -3 4 10 2482.36 659.698 4 -3 4 11 2403.68 693.043 4 -2 4 6 42522.7 1177.05 4 -2 4 7 2552.86 521.065 4 -2 4 8 7013.32 672.502 4 -2 4 9 2386.51 455.096 4 -2 4 10 2138.13 399.104 4 -2 4 11 1628.64 660.346 4 -1 4 -16 1234.08 285.237 8 -1 4 4 14868.1 689.600 4 -1 4 5 77.1933 351.011 4 -1 4 6 8837.48 637.914 4 -1 4 7 3123.51 533.840 4 -1 4 8 858.553 358.844 4 -1 4 9 800.673 298.084 4 -1 4 10 114.599 453.190 4 -1 4 11 1578.36 529.080 4 0 4 -16 1285.08 454.117 8 0 4 -1 999.291 125.661 4 0 4 0 129083. 1037.66 4 0 4 1 1417.79 282.734 4 0 4 2 9726.56 458.104 4 0 4 3 1502.32 357.465 4 0 4 4 16880.4 710.629 4 0 4 5 1522.14 432.894 4 0 4 6 6879.94 561.897 4 0 4 7 1347.47 445.771 4 0 4 8 348.498 425.513 4 0 4 9 1036.19 592.341 4 0 4 10 12036.0 834.653 4 1 4 -17 127.565 327.228 8 1 4 -16 1051.82 504.939 8 1 4 -1 14.7905 84.8834 4 1 4 0 11270.1 354.102 4 1 4 1 5768.03 350.737 4 1 4 2 33360.3 784.503 4 1 4 3 1969.99 391.304 4 1 4 4 16546.0 700.248 4 1 4 5-72.1918 309.656 4 1 4 6 1622.89 412.919 4 1 4 7 7051.42 618.303 4 1 4 8-108.340 358.872 4 1 4 9 1453.67 401.978 4 1 4 10 2318.35 480.301 4 2 4 -17-178.206 388.579 8 2 4 -16 895.720 534.970 8 2 4 -15 1477.53 609.537 8 2 4 -1 1396.69 168.297 4 2 4 0 14627.9 439.345 4 2 4 1 5891.03 402.483 4 2 4 2 59896.1 1097.53 4 2 4 3 689.121 345.866 4 2 4 4 13661.0 731.256 4 2 4 5 565.364 427.298 4 2 4 6 29121.7 1088.94 4 2 4 7 106.535 420.069 4 2 4 8 92.7761 299.148 4 2 4 9 5998.66 719.899 4 3 4 -18 677.297 204.279 8 3 4 -17-374.520 372.447 8 3 4 -16 1835.06 614.224 8 3 4 -15 1064.93 561.091 8 3 4 -1 1814.29 270.257 4 3 4 0 5400.88 373.170 4 3 4 1 5544.64 441.169 4 3 4 2 658.864 366.128 4 3 4 3 14352.7 687.127 4 3 4 4 35850.7 1080.64 4 3 4 5 3984.08 511.688 4 3 4 6 994.445 392.708 4 3 4 7 6031.10 649.400 4 3 4 8 7491.74 679.157 4 4 4 -18 458.811 303.325 8 4 4 -17 1180.55 489.393 8 4 4 -16 473.313 521.277 8 4 4 -15-140.852 530.115 8 4 4 -14 1291.51 611.125 8 4 4 -2 167232. 1289.38 4 4 4 -1 3460.37 364.399 4 4 4 0 193078. 1839.18 4 4 4 1 1115.11 393.749 4 4 4 2 134547. 1850.59 4 4 4 3 7747.60 588.116 4 4 4 4 14642.7 751.526 4 4 4 5 2565.43 469.763 4 4 4 6 3675.25 595.994 4 4 4 7 328.240 240.851 4 5 4 -18 984.693 316.333 8 5 4 -17 34.4385 360.866 8 5 4 -16 140.629 560.885 8 5 4 -15 1444.61 420.977 8 5 4 -14 5933.58 699.007 8 5 4 -13 1253.70 548.217 8 5 4 -12 4485.08 516.269 8 5 4 -11 164.659 237.518 8 5 4 -2 85165.9 1133.87 4 5 4 -1 2183.34 364.279 4 5 4 0 54884.3 1106.81 4 5 4 1 17973.1 743.434 4 5 4 2 26310.2 972.863 4 5 4 3 693.966 386.717 4 5 4 4 10381.1 703.792 4 5 4 5 178.463 439.975 4 5 4 6 3761.68 632.280 4 6 4 -18 1032.41 278.969 8 6 4 -17 222.282 423.425 8 6 4 -16 51.5137 488.888 8 6 4 -15 38.7011 177.110 8 6 4 -14 986.487 458.061 8 6 4 -13 1655.63 589.830 8 6 4 -12 1222.70 234.569 8 6 4 -11 720.475 250.549 8 6 4 -10 16044.5 849.925 8 6 4 -2 47407.7 1000.82 4 6 4 -1 598.603 303.714 4 6 4 0 10846.3 575.375 4 6 4 1-19.8978 366.463 4 6 4 2 6988.49 572.204 4 6 4 3 1430.36 431.568 4 6 4 4 1300.90 257.224 4 6 4 5 695.255 187.612 4 7 4 -18 1112.00 277.477 8 7 4 -17 344.710 398.614 8 7 4 -16 1235.60 568.801 8 7 4 -15 13.2621 472.625 8 7 4 -14 2459.05 581.985 8 7 4 -13 2530.73 694.956 8 7 4 -12 1062.15 274.291 8 7 4 -11-379.460 423.117 8 7 4 -10 6637.29 608.849 8 7 4 -2 36859.0 974.209 4 7 4 -1 9410.62 574.773 4 7 4 0 2799.44 401.606 4 7 4 1 3041.11 392.621 4 7 4 2 610.246 187.753 4 7 4 3 909.172 451.758 9 7 4 3 462.366 495.298 4 7 4 4-260.721 304.710 4 7 4 4-461.372 382.635 9 7 4 5 632.600 408.068 9 7 4 6 2483.52 570.889 9 7 4 7 874.350 519.379 9 8 4 -18 1925.25 345.788 8 8 4 -17 1261.88 483.197 8 8 4 -16 196.536 439.149 8 8 4 -15 1306.14 467.022 8 8 4 -14 879.223 430.823 8 8 4 -13 1547.90 432.500 8 8 4 -12 1486.85 468.292 8 8 4 -11-207.380 203.593 8 8 4 -2 31460.3 970.981 4 8 4 -1 1710.00 409.976 4 8 4 0 1995.92 451.077 4 8 4 1 653.767 311.323 9 8 4 1 177.204 319.043 4 8 4 2 8698.72 653.580 9 8 4 2 7584.49 788.213 4 8 4 3 208.604 392.646 4 8 4 3-261.180 255.802 9 8 4 4 1749.81 497.716 9 8 4 5 383.083 382.928 9 8 4 6 760.220 460.302 9 8 4 7 3.59299 276.237 9 8 4 8 1271.21 408.180 9 9 4 -18 696.270 302.882 8 9 4 -17 39.7799 223.882 8 9 4 -16 2379.81 472.708 8 9 4 -15 496.206 267.927 8 9 4 -14 926.776 327.458 8 9 4 -13 332.642 455.308 8 9 4 -12 3231.45 386.477 8 9 4 -2 5452.45 531.716 4 9 4 -1 1881.96 388.284 4 9 4 -1 1277.70 475.025 9 9 4 0 5101.41 643.981 4 9 4 0 5554.99 535.889 9 9 4 1 1663.60 450.586 4 9 4 1 2455.89 425.494 9 9 4 2 261.178 399.505 9 9 4 3 3782.73 447.521 9 9 4 4 1517.87 430.625 9 9 4 5 390.600 262.781 9 9 4 6 82.3631 138.371 9 9 4 7-104.860 273.174 9 10 4 -18 1382.69 307.133 8 10 4 -17 423.486 139.553 8 10 4 -16 191.389 297.896 8 10 4 -15 92.2956 254.682 8 10 4 -14 1828.10 397.780 8 10 4 -13-38.7430 495.726 8 10 4 -12 427.835 245.082 8 10 4 -2 3565.51 438.404 9 10 4 -1 5790.31 649.921 4 10 4 -1 6727.25 579.351 9 10 4 0 1846.55 346.392 4 10 4 0 1288.00 304.359 9 10 4 1 1508.47 324.026 9 10 4 2 951.582 276.979 9 10 4 3 3383.16 449.911 9 10 4 4 1152.00 410.031 9 10 4 5 385.678 293.588 9 10 4 6-76.8193 186.296 9 10 4 7 1701.24 324.584 9 11 4 -17 467.922 228.684 8 11 4 -16 2155.81 389.590 8 11 4 -15 168.652 129.450 8 11 4 -14 2500.75 353.086 8 11 4 -3 1985.60 450.791 9 11 4 -2 11873.3 797.901 9 11 4 -1 3277.30 507.529 9 11 4 0 1189.37 404.092 9 11 4 1 6325.95 713.390 9 11 4 2 1139.40 348.823 9 11 4 3-347.778 199.872 9 11 4 4 942.614 370.242 9 11 4 5 74.6247 163.931 9 11 4 6 764.136 245.668 9 12 4 -4 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654.402 4 -2 3 11 735.181 551.981 4 -2 3 12 8016.10 776.946 4 -1 3 -16 842.743 369.720 8 -1 3 5 1486.11 460.765 4 -1 3 6 42982.2 1119.23 4 -1 3 7 10406.3 675.610 4 -1 3 8 1760.00 552.984 4 -1 3 9-170.988 339.905 4 -1 3 10 6538.95 735.065 4 -1 3 11 5081.88 754.790 4 0 3 -17 463.784 309.705 8 0 3 -16 5829.67 615.444 8 0 3 2 93891.4 1101.87 4 0 3 3 759.956 348.925 4 0 3 4 17002.4 674.693 4 0 3 5 206.623 344.776 4 0 3 6 2592.12 455.140 4 0 3 7 766.469 434.370 4 0 3 8 1190.71 369.090 4 0 3 9 1143.04 400.436 4 0 3 10 2797.10 576.833 4 0 3 11 327.598 446.388 4 1 3 -17 2621.50 417.004 8 1 3 -16 580.851 442.400 8 1 3 -1 1105.37 100.291 4 1 3 0 8306.30 292.320 4 1 3 1 316.269 247.423 4 1 3 2 15451.3 556.042 4 1 3 3 7168.47 497.281 4 1 3 4 17016.3 733.364 4 1 3 5 3239.50 482.507 4 1 3 6 8268.39 621.430 4 1 3 7 1056.70 446.371 4 1 3 8 35952.7 1276.42 4 1 3 9 1236.45 501.046 4 1 3 10 28.9441 453.169 4 2 3 -18 60.8460 305.996 8 2 3 -17 699.336 495.498 8 2 3 -16 362.640 577.224 8 2 3 -2 20146.4 208.028 4 2 3 -1 1013.27 158.581 4 2 3 0 7893.25 327.345 4 2 3 1 1618.44 305.633 4 2 3 2 24592.0 711.435 4 2 3 3 4474.65 521.043 4 2 3 4 41695.2 1041.97 4 2 3 5 307.384 349.234 4 2 3 6 6632.24 593.540 4 2 3 7 4543.55 566.444 4 2 3 8 2911.66 570.496 4 2 3 9 2407.86 605.757 4 2 3 10 16828.9 1068.56 4 3 3 -18 1043.60 247.140 8 3 3 -17 11.2979 439.442 8 3 3 -16 4684.95 713.786 8 3 3 -15 3194.25 718.300 8 3 3 -3 597.095 125.373 2 3 3 -2 8607.89 275.383 4 3 3 -1 1356.42 235.434 4 3 3 0 17839.5 517.823 4 3 3 1 579.416 330.861 4 3 3 2 154631. 1755.39 4 3 3 3 5370.04 517.646 4 3 3 4 4888.23 496.376 4 3 3 5 10346.1 706.041 4 3 3 6 12290.2 757.651 4 3 3 7 1532.52 346.373 4 3 3 8 4276.98 606.453 4 3 3 9 1706.56 645.574 4 3 3 9 1529.24 272.572 9 3 3 10 4159.32 434.521 9 4 3 -18 191.008 275.813 8 4 3 -17-80.9681 476.559 8 4 3 -16 2833.53 726.794 8 4 3 -15 826.543 553.026 8 4 3 -14 6023.31 789.243 8 4 3 -4 20798.2 421.610 2 4 3 -2 25278.1 560.827 4 4 3 -1 3113.62 350.067 4 4 3 0 86548.0 1201.86 4 4 3 1 40224.9 955.598 4 4 3 2 29617.4 883.726 4 4 3 3 831.185 396.101 4 4 3 4 2087.07 438.085 4 4 3 5 610.570 324.414 4 4 3 6 5600.09 610.139 4 4 3 7 5048.18 760.389 4 4 3 8 6688.39 674.653 9 4 3 8 6814.43 659.848 4 4 3 9 4521.78 450.192 9 4 3 10 357.858 250.245 9 4 3 11 803.263 355.830 9 5 3 -18 3506.42 467.235 8 5 3 -17 1287.53 564.487 8 5 3 -16 679.814 730.119 8 5 3 -15 744.269 442.185 8 5 3 -14 504.082 407.526 8 5 3 -13 500.208 583.162 8 5 3 -12 11908.4 938.912 8 5 3 -5 16358.5 474.632 2 5 3 -4 73765.3 967.010 2 5 3 -3 3053.50 301.857 4 5 3 -2 43801.4 840.671 4 5 3 -1 16937.0 646.422 4 5 3 0 122941. 1617.93 4 5 3 1 10215.0 613.660 4 5 3 2 901.551 378.485 4 5 3 3 3051.03 546.584 4 5 3 4 5176.09 607.206 4 5 3 5 182.955 401.031 4 5 3 6 6951.74 782.849 4 5 3 6 6029.28 498.812 9 5 3 7 9008.30 845.722 4 5 3 7 8532.94 679.654 9 5 3 8 9059.33 726.657 9 5 3 9 242.698 510.940 9 5 3 10 1925.47 420.927 9 5 3 11 1729.18 261.787 9 6 3 -19 696.938 193.901 8 6 3 -18 1059.03 472.912 8 6 3 -17 261.781 517.400 8 6 3 -16 5047.89 892.708 8 6 3 -15 613.268 559.675 8 6 3 -14 2426.89 645.015 8 6 3 -13 2460.13 619.104 8 6 3 -12 9798.37 771.804 8 6 3 -11-100.967 111.253 8 6 3 -5 2615.89 354.781 2 6 3 -3 4955.57 434.707 4 6 3 -2 9643.53 578.894 4 6 3 -1 3784.06 390.999 4 6 3 0 40713.4 1066.40 4 6 3 1 15560.7 737.603 4 6 3 2 18956.3 868.547 4 6 3 3 1994.58 517.796 4 6 3 4 1001.71 490.435 4 6 3 5 9795.65 865.998 4 6 3 5 9289.60 749.792 9 6 3 6 4095.01 552.297 9 6 3 6 5461.12 634.100 4 6 3 7 3299.22 497.152 9 6 3 8 934.352 524.520 9 6 3 9 5094.05 509.835 9 6 3 10 1916.40 364.630 9 6 3 11 637.401 294.483 9 7 3 -19 393.948 227.568 8 7 3 -18-3.90432 390.440 8 7 3 -17 163.747 572.299 8 7 3 -16 10773.5 926.486 8 7 3 -15 694.622 390.474 8 7 3 -14 12222.0 940.098 8 7 3 -13-350.739 290.542 8 7 3 -12 20880.6 1114.31 8 7 3 -11 981.903 314.999 8 7 3 -5-221.622 306.698 2 7 3 -3 296.097 238.973 4 7 3 -2 6726.50 537.916 4 7 3 -1 2652.42 453.030 4 7 3 0 18883.7 795.137 4 7 3 1 462.370 387.992 4 7 3 2 2087.96 540.931 4 7 3 3 6485.29 667.545 4 7 3 4 19654.4 1069.11 4 7 3 4 19157.5 919.292 9 7 3 5 788.910 314.297 9 7 3 5 678.795 388.933 4 7 3 6 2082.40 382.253 9 7 3 7 10034.2 753.888 9 7 3 8 3449.35 409.090 9 7 3 9 1212.06 408.292 9 7 3 10 985.892 219.039 9 8 3 -19 237.668 256.702 8 8 3 -18 1149.11 402.426 8 8 3 -17 548.067 420.223 8 8 3 -16 8093.56 841.168 8 8 3 -15 175.286 487.204 8 8 3 -14 2778.72 540.817 8 8 3 -13-613.159 576.418 8 8 3 -12 3000.80 483.484 8 8 3 -11 125.410 339.675 8 8 3 -10 2518.89 408.041 8 8 3 -5 196.916 122.409 2 8 3 -3 3841.06 424.720 4 8 3 -2 54.1426 279.754 4 8 3 -1 1571.54 304.877 4 8 3 0 7587.35 611.421 4 8 3 1 5682.80 555.223 4 8 3 2 6776.15 638.936 9 8 3 2 7586.77 624.827 4 8 3 3 924.756 235.060 9 8 3 3 790.024 323.047 4 8 3 4 9338.41 669.941 9 8 3 4 7719.86 781.985 4 8 3 5 8813.37 686.941 9 8 3 6 5243.49 658.731 9 8 3 7 2510.52 472.905 9 8 3 8 3246.67 684.430 9 8 3 9 221.612 139.641 9 8 3 10 198.293 155.317 9 9 3 -19 597.649 278.377 8 9 3 -18 1406.24 391.262 8 9 3 -17-567.003 488.355 8 9 3 -16 2194.05 607.521 8 9 3 -15 124.660 382.702 8 9 3 -14-25.1077 110.386 8 9 3 -13 64.6760 443.115 8 9 3 -12 142.865 514.449 8 9 3 -11 509.598 433.281 8 9 3 -10 2663.05 453.647 8 9 3 -5 11380.3 589.280 2 9 3 -2 23651.2 1017.64 4 9 3 -1 972.004 482.443 4 9 3 0 3552.53 420.303 9 9 3 0 2844.01 501.489 4 9 3 1 5952.81 592.878 4 9 3 1 5560.97 566.419 9 9 3 2 6787.66 629.782 9 9 3 2 5177.15 744.192 4 9 3 3 36397.6 1443.01 9 9 3 4 17809.7 1018.70 9 9 3 5 5324.67 744.254 9 9 3 6 895.609 238.905 9 9 3 7 748.225 248.878 9 9 3 8 1515.93 480.324 9 9 3 9 442.639 177.188 9 10 3 -19 253.179 142.151 8 10 3 -18 439.703 359.885 8 10 3 -17-214.869 369.181 8 10 3 -16 2061.74 555.824 8 10 3 -15-1.93091 436.529 8 10 3 -14 1323.27 590.195 8 10 3 -13 315.742 452.626 8 10 3 -12 760.384 196.112 8 10 3 -11 592.732 437.298 8 10 3 -10 3513.22 448.663 8 10 3 -5 414.476 194.489 2 10 3 -2 12184.8 715.896 4 10 3 -2 11712.7 803.370 9 10 3 -1-75.0593 294.161 9 10 3 -1 132.797 267.465 4 10 3 0 35827.7 1443.12 9 10 3 0 33756.9 1306.30 4 10 3 1 5982.94 730.021 4 10 3 1 5684.45 649.513 9 10 3 2 21072.4 1082.26 9 10 3 3 918.144 267.421 9 10 3 4 3100.11 477.505 9 10 3 5 1999.10 417.326 9 10 3 6 182.796 466.769 9 10 3 7 471.848 262.022 9 10 3 8-239.782 142.811 9 11 3 -18 481.574 267.940 8 11 3 -17 540.533 426.684 8 11 3 -16 1737.45 528.540 8 11 3 -15 782.974 490.951 8 11 3 -14 2276.88 635.367 8 11 3 -13-381.034 414.514 8 11 3 -12 14241.3 885.515 8 11 3 -11-376.314 468.853 8 11 3 -10 1005.39 285.158 8 11 3 -5 1506.99 309.164 2 11 3 -4 5889.25 689.914 2 11 3 -2 2627.41 611.665 9 11 3 -1 5016.99 620.063 9 11 3 0 9041.00 794.793 9 11 3 1 3880.06 507.269 9 11 3 2 7730.33 702.928 9 11 3 3 7404.23 654.595 9 11 3 4 529.362 301.104 9 11 3 5 636.255 407.429 9 11 3 6 324.841 381.125 9 11 3 7 838.403 157.599 9 12 3 -18 3277.57 287.772 8 12 3 -17 409.691 292.973 8 12 3 -16 1823.07 371.681 8 12 3 -15-173.768 365.233 8 12 3 -14 2111.28 548.791 8 12 3 -13-279.983 253.158 8 12 3 -12 6118.92 609.400 8 12 3 -11 991.431 306.820 8 12 3 -3 6430.76 639.997 9 12 3 -2 10197.4 857.250 9 12 3 -1 7763.69 768.595 9 12 3 0 5954.39 640.081 9 12 3 1 766.363 231.449 9 12 3 2 249.642 416.795 9 12 3 3 401.856 413.738 9 12 3 4 366.510 478.119 9 12 3 5 478.261 355.399 9 12 3 6 1188.17 301.887 9 13 3 -17-234.396 201.084 8 13 3 -16 2161.87 363.401 8 13 3 -15-54.2833 431.492 8 13 3 -14 2173.21 428.092 8 13 3 -13 5973.22 591.350 8 13 3 -12 3893.72 461.660 8 13 3 -5 3612.15 547.747 9 13 3 -4 11776.8 926.390 9 13 3 -3 2102.84 504.291 9 13 3 -2 1900.46 607.083 9 13 3 -1 5510.67 599.992 9 13 3 0 868.974 406.813 9 13 3 1 1843.43 632.670 9 13 3 2 29.6131 451.796 9 13 3 3 441.236 317.459 9 13 3 4 1009.59 314.971 9 13 3 5 710.260 172.090 9 14 3 -16 2822.93 387.910 8 14 3 -15 983.896 169.002 8 14 3 -14 13146.8 745.536 8 14 3 -6 6006.00 719.120 9 14 3 -5 6323.12 778.911 9 14 3 -4 839.799 509.832 9 14 3 -3 1247.53 489.485 9 14 3 -2 2360.65 645.388 9 14 3 -1 580.341 695.360 9 14 3 0 546.910 551.283 9 14 3 1 730.529 489.852 9 14 3 2 411.199 435.393 9 14 3 3 1032.61 171.990 9 15 3 -8 3102.79 685.545 9 15 3 -7 1338.84 588.345 9 15 3 -6 2314.46 827.555 9 15 3 -5 1423.02 554.083 9 15 3 -4 504.158 478.962 9 15 3 -3-315.510 521.050 9 15 3 -2 421.177 535.822 9 15 3 -1 317.731 287.384 9 15 3 0 381.673 313.958 9 15 3 1 787.927 408.187 9 15 3 2-157.438 56.5121 9 16 3 -10 813.196 578.999 9 16 3 -9 353.827 460.128 9 16 3 -8 356.621 548.160 9 16 3 -7 1547.58 490.973 9 16 3 -6 515.655 462.242 9 16 3 -5-465.456 473.055 9 16 3 -4 75.5175 426.701 9 16 3 -3 561.262 466.210 9 16 3 -2 197.743 382.019 9 16 3 -1-578.295 335.991 9 16 3 0 284.270 157.221 9 17 3 -14 737.002 291.150 9 17 3 -13 429.369 272.565 9 17 3 -12 167.763 313.350 9 17 3 -11 232.951 300.444 9 17 3 -10 649.087 399.730 9 17 3 -9-259.647 359.702 9 17 3 -8 2780.94 542.515 9 17 3 -7 385.533 378.739 9 17 3 -6 1201.81 378.605 9 17 3 -5 775.634 358.518 9 17 3 -4 176.124 258.049 9 17 3 -3 77.8555 43.0756 9 18 3 -10 288.347 112.193 9 18 3 -9-125.942 163.509 9 18 3 -8-122.065 92.5827 9 18 3 -7 375.651 238.883 9 -7 2 12 9656.20 915.170 4 -7 2 13 842.878 558.664 4 -6 2 12 576.599 716.651 4 -6 2 13 877.436 550.114 4 -5 2 11 472.994 383.105 4 -5 2 12 10518.5 917.885 4 -5 2 13 68.2707 667.268 4 -4 2 10 53652.7 1514.43 4 -4 2 11 169.814 367.614 4 -4 2 12 25932.5 1235.36 4 -4 2 13 2481.83 679.482 4 -3 2 -15 1428.66 334.019 8 -3 2 8 113289. 1866.40 4 -3 2 9 8269.74 729.842 4 -3 2 10 24001.6 1061.05 4 -3 2 11 3374.52 595.070 4 -3 2 12 15821.6 1075.04 4 -2 2 -16 983.257 301.423 8 -2 2 7 4441.06 559.912 4 -2 2 8 31156.9 1082.83 4 -2 2 9 4040.08 501.574 4 -2 2 10 1989.61 495.472 4 -2 2 11 1422.68 478.738 4 -2 2 12 312.168 240.394 4 -1 2 -16 626.875 405.472 8 -1 2 5 637.494 415.114 4 -1 2 6 5640.25 531.158 4 -1 2 7 2388.40 517.873 4 -1 2 8 13208.4 739.214 4 -1 2 9 2142.28 549.781 4 -1 2 10 243.439 421.266 4 -1 2 11 371.607 564.456 9 -1 2 11 533.981 530.271 4 -1 2 12 4062.58 545.806 4 -1 2 12 5541.41 512.081 9 -1 2 13 2961.46 581.730 9 -1 2 14 697.419 437.378 9 0 2 -17 35.6697 264.340 8 0 2 -16 999.701 468.924 8 0 2 2 299184. 1729.48 4 0 2 3 8029.46 458.964 4 0 2 4 90884.3 1259.85 4 0 2 5 1840.02 436.218 4 0 2 6 5669.79 560.835 4 0 2 7 1231.12 481.289 4 0 2 8 1973.54 522.792 4 0 2 9 91.1620 473.644 4 0 2 10 1212.11 455.559 4 0 2 11 2619.46 581.032 9 0 2 11 1803.73 495.980 4 0 2 12 14713.3 952.403 9 0 2 13 591.937 441.023 9 0 2 14 3670.63 568.050 9 1 2 -17 481.846 340.346 8 1 2 -16 1192.91 596.174 8 1 2 -1 4309.02 119.710 4 1 2 0 197454. 1019.94 4 1 2 1 710.233 223.711 4 1 2 2 51719.3 815.667 4 1 2 3 7826.97 486.276 4 1 2 4 71685.4 1201.80 4 1 2 5 713.129 419.834 4 1 2 6 14823.7 756.099 4 1 2 7 1538.34 483.802 4 1 2 8 49531.4 1385.27 4 1 2 9 12611.9 851.012 4 1 2 10 2193.43 620.044 4 1 2 10 2551.12 731.040 9 1 2 11 4691.64 836.445 4 1 2 11 5704.61 781.364 9 1 2 12 3444.41 571.370 9 1 2 13 2511.54 491.978 9 1 2 14 1812.42 361.721 9 2 2 -18 937.442 333.940 8 2 2 -17 606.770 368.699 8 2 2 -16 564.409 617.343 8 2 2 -4 217713. 974.151 2 2 2 -3 232.305 85.2041 2 2 2 -1 4274.38 210.266 4 2 2 0 64418.3 732.198 4 2 2 1 1473.58 285.981 4 2 2 2 94925.0 1184.93 4 2 2 3 2408.98 433.117 4 2 2 4 35213.4 968.608 4 2 2 5 7644.69 613.812 4 2 2 6 7335.24 661.178 4 2 2 7 30402.7 1133.19 4 2 2 8 34524.8 1251.02 4 2 2 9 193.660 347.470 9 2 2 9 453.076 481.679 4 2 2 10 2641.07 627.398 4 2 2 10 2555.24 482.686 9 2 2 11-178.173 420.593 9 2 2 12 5796.66 551.189 9 2 2 13 4731.76 524.492 9 2 2 14 729.659 362.520 9 3 2 -18 993.549 379.536 8 3 2 -17 612.756 590.166 8 3 2 -16 3255.87 704.272 8 3 2 -15 1004.84 618.657 8 3 2 -6 110373. 1047.57 2 3 2 -5 2708.88 218.128 2 3 2 -4 43968.2 552.036 2 3 2 -3 443.042 156.468 2 3 2 -2 37220.5 529.052 4 3 2 -1 2571.75 138.719 3 3 2 -1 2445.49 263.848 4 3 2 0 12287.7 434.634 4 3 2 1 1847.75 354.976 4 3 2 2 28752.4 796.942 4 3 2 3 19764.3 796.214 4 3 2 4 19696.8 799.087 4 3 2 5 2313.11 486.234 4 3 2 6 34734.7 1162.38 4 3 2 7 1810.00 538.128 4 3 2 8 2557.62 540.053 4 3 2 9 2071.16 589.340 4 3 2 9 1146.93 224.747 9 3 2 10 671.300 501.697 9 3 2 11 155.045 128.121 9 3 2 12 3010.00 465.152 9 3 2 13 971.810 285.104 9 3 2 14 2351.70 323.153 9 4 2 -19 151.921 152.236 8 4 2 -18 1215.62 420.217 8 4 2 -17-65.8023 599.334 8 4 2 -16 1056.79 710.231 8 4 2 -15 196.920 452.455 8 4 2 -14 11390.7 883.400 8 4 2 -7 7628.32 401.481 2 4 2 -6 8980.38 356.241 2 4 2 -5 1038.30 211.861 2 4 2 -4 4862.46 299.304 2 4 2 -2 45738.8 738.278 4 4 2 -1 2106.81 305.012 4 4 2 0 23061.7 661.334 4 4 2 1 616.014 400.311 4 4 2 2 5716.33 580.126 4 4 2 3 8507.93 611.460 4 4 2 4 119053. 1897.35 4 4 2 5 7902.75 665.749 4 4 2 6 1752.15 470.754 4 4 2 7 1410.09 522.327 4 4 2 8 9576.82 812.076 4 4 2 8 8579.61 635.372 9 4 2 9 5543.91 810.075 4 4 2 9 5487.75 558.034 9 4 2 10 1979.25 385.037 9 4 2 11 682.931 239.649 9 4 2 12 5413.93 652.891 9 4 2 13 3555.88 509.206 9 4 2 14 703.749 164.890 9 5 2 -19-23.9635 311.006 8 5 2 -18 443.092 401.905 8 5 2 -17 868.289 584.506 8 5 2 -16 4472.29 853.451 8 5 2 -15 2526.45 780.764 8 5 2 -14 13382.4 991.181 8 5 2 -13 932.860 466.096 8 5 2 -12 8098.43 750.412 8 5 2 -8 11886.4 503.053 2 5 2 -7 11469.7 462.086 2 5 2 -6 80374.6 1069.77 2 5 2 -5 3781.66 336.115 2 5 2 -4 38123.7 774.065 2 5 2 -3 1901.92 308.007 4 5 2 -2 66044.2 1037.65 4 5 2 -2 65364.4 752.849 3 5 2 -1 400.697 361.587 4 5 2 0 60657.9 1144.34 4 5 2 1 4668.53 496.734 4 5 2 2 98660.7 1641.43 4 5 2 3 40604.4 1166.43 4 5 2 4 223.300 398.007 4 5 2 5 1988.74 527.442 4 5 2 6 826.467 614.429 4 5 2 7 9962.04 830.385 4 5 2 7 9299.93 694.766 9 5 2 8 8577.99 683.302 9 5 2 8 8319.46 883.361 4 5 2 9 2418.57 354.456 9 5 2 10 3617.62 471.596 9 5 2 11 5261.11 598.974 9 5 2 12 2645.27 434.862 9 5 2 13 108.082 242.209 9 6 2 -19 1257.60 349.629 8 6 2 -18 4911.90 590.653 8 6 2 -17 393.504 490.796 8 6 2 -16 5276.91 734.238 8 6 2 -15 3660.72 772.055 8 6 2 -14 12425.2 879.673 8 6 2 -13 1784.88 523.114 8 6 2 -12 1151.63 505.650 8 6 2 -11 1762.20 443.377 8 6 2 -8 8500.35 496.095 2 6 2 -7 3744.54 393.578 2 6 2 -6 2999.96 402.075 2 6 2 -5 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3051.95 505.769 4 7 2 2 32094.9 1175.10 4 7 2 3 2056.61 598.769 4 7 2 4 13192.1 868.044 4 7 2 4 15921.3 845.785 9 7 2 5 9112.12 743.054 4 7 2 5 10341.0 765.463 9 7 2 6 25666.5 1164.23 4 7 2 6 25260.4 1249.18 9 7 2 7 7283.94 626.599 9 7 2 8 2678.87 576.633 9 7 2 9 5040.57 504.958 9 7 2 10 3537.94 515.723 9 7 2 11 257.906 272.269 9 7 2 12 636.964 323.291 9 8 2 -19 554.267 264.887 8 8 2 -18 3334.14 539.698 8 8 2 -17 446.806 490.438 8 8 2 -16 1809.03 593.390 8 8 2 -15 209.913 590.892 8 8 2 -14 25276.9 1211.80 8 8 2 -13 647.880 519.951 8 8 2 -12 970.850 466.105 8 8 2 -11 1444.63 392.360 8 8 2 -8 11999.3 598.124 2 8 2 -7-3.20524 174.535 2 8 2 -6 11471.7 595.603 2 8 2 -5 57.6898 206.915 2 8 2 -3 1023.57 376.681 4 8 2 -2 25694.7 774.364 3 8 2 -2 24223.9 951.767 4 8 2 -1 144.981 244.691 3 8 2 -1 241.035 380.901 4 8 2 0 839.741 270.429 3 8 2 0 946.374 390.998 4 8 2 1 12840.9 815.662 4 8 2 2 228.200 527.575 4 8 2 3 342.833 407.407 4 8 2 3-65.9776 264.371 9 8 2 4 24633.6 1195.61 4 8 2 4 23469.2 1087.29 9 8 2 5 13783.7 890.280 9 8 2 6 16060.3 1074.56 9 8 2 7 4516.33 498.268 9 8 2 8 7817.23 647.360 9 8 2 9 2383.98 518.673 9 8 2 10 252.237 187.235 9 8 2 11 493.103 131.034 9 9 2 -19 377.544 293.872 8 9 2 -18 1350.31 429.755 8 9 2 -17 205.921 577.821 8 9 2 -16 9630.40 845.334 8 9 2 -15 213.983 557.257 8 9 2 -14 4297.69 669.127 8 9 2 -13 2086.02 474.705 8 9 2 -12 11932.9 776.928 8 9 2 -11-485.343 255.194 8 9 2 -10-337.481 159.190 8 9 2 -8 3082.75 375.515 2 9 2 -7 644.329 239.112 2 9 2 -6 9922.48 613.830 2 9 2 -5 825.498 382.545 2 9 2 -2 763.427 296.613 4 9 2 -1 6563.90 600.231 4 9 2 0 10678.5 771.680 4 9 2 1 7646.47 763.934 4 9 2 1 7864.94 641.163 9 9 2 2 31499.5 1310.74 4 9 2 2 31080.3 1261.23 9 9 2 3 30303.7 1380.88 4 9 2 3 32965.4 1391.89 9 9 2 4 11147.7 871.774 9 9 2 5 14737.4 1043.86 9 9 2 6 3115.69 637.802 9 9 2 7 516.154 415.958 9 9 2 8 440.456 422.297 9 9 2 9 2736.45 540.804 9 9 2 10 416.506 223.464 9 10 2 -19 142.040 291.691 8 10 2 -18 3502.66 596.018 8 10 2 -17 531.498 515.957 8 10 2 -16 745.697 527.781 8 10 2 -15-303.672 514.012 8 10 2 -14 18303.0 1118.80 8 10 2 -13-13.0023 548.975 8 10 2 -12 286.588 261.151 8 10 2 -11 1197.95 554.171 8 10 2 -10 1811.08 456.396 8 10 2 -9 228.683 100.129 8 10 2 -8 1334.28 394.827 2 10 2 -7 1120.19 349.040 2 10 2 -6 25256.6 971.823 2 10 2 -5 4330.53 547.082 2 10 2 -2 11627.9 795.327 4 10 2 -2 11982.9 766.950 9 10 2 -1 3189.85 486.115 9 10 2 -1 2889.84 356.455 4 10 2 0 22239.3 1110.51 9 10 2 0 21749.7 1148.02 4 10 2 1 14801.8 1014.20 4 10 2 1 14213.8 950.376 9 10 2 2 4212.07 616.601 9 10 2 3-96.5451 462.099 9 10 2 4 2308.52 565.968 9 10 2 5 2483.01 449.436 9 10 2 6 2622.41 667.695 9 10 2 7 2120.93 619.597 9 10 2 8 899.793 390.220 9 10 2 9 54.0408 111.454 9 11 2 -19 57.4697 255.759 8 11 2 -18 5288.51 509.904 8 11 2 -17-193.934 356.171 8 11 2 -16 422.060 546.943 8 11 2 -15 361.034 286.260 8 11 2 -14 1130.52 533.584 8 11 2 -13-764.300 429.572 8 11 2 -12 1289.87 395.656 8 11 2 -11 874.074 398.948 8 11 2 -10 1148.57 389.491 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1128.74 400.738 9 12 2 1 7153.84 735.099 9 12 2 2 2486.61 509.343 9 12 2 3 1890.67 481.714 9 12 2 4 1461.64 628.706 9 12 2 5-28.0202 286.728 9 12 2 6 440.957 285.791 9 12 2 7 143.574 187.673 9 13 2 -18 2581.35 364.779 8 13 2 -17 360.901 320.208 8 13 2 -16 3821.55 398.391 8 13 2 -15 1380.43 426.398 8 13 2 -14 2396.34 591.837 8 13 2 -13 689.416 339.998 8 13 2 -12 5628.48 569.413 8 13 2 -11 668.291 248.420 8 13 2 -10 9910.83 733.760 8 13 2 -9 1046.11 263.863 8 13 2 -8 4908.49 493.385 8 13 2 -5 3333.15 762.244 9 13 2 -4 452.906 556.335 9 13 2 -3 4392.87 663.088 9 13 2 -2-256.662 444.330 9 13 2 -1 2072.23 478.144 9 13 2 0 1175.24 526.559 9 13 2 1 4211.18 592.099 9 13 2 2 342.602 601.456 9 13 2 3 1231.43 576.097 9 13 2 4 572.310 323.762 9 13 2 5-250.867 310.771 9 14 2 -17 461.667 134.730 8 14 2 -16 323.367 247.322 8 14 2 -15 239.079 319.129 8 14 2 -14 7357.97 645.951 8 14 2 -13 122.289 318.289 8 14 2 -12 119.786 225.608 8 14 2 -11 586.212 258.632 8 14 2 -10 1244.31 237.029 8 14 2 -9 2490.74 422.754 8 14 2 -6 1604.88 749.043 9 14 2 -5 1012.72 734.308 9 14 2 -4 4797.72 666.613 9 14 2 -3 4911.75 861.392 9 14 2 -2 1269.41 484.462 9 14 2 -1 631.150 482.678 9 14 2 0 1631.45 687.782 9 14 2 1 2562.78 581.509 9 14 2 2 523.564 373.522 9 14 2 3 851.359 361.235 9 14 2 4-5.78953 129.818 9 15 2 -16 1808.40 286.390 8 15 2 -15 625.805 189.674 8 15 2 -14 1640.10 444.632 8 15 2 -13 1431.81 436.971 8 15 2 -12 6602.96 578.745 8 15 2 -11-72.0492 351.335 8 15 2 -10 673.948 430.308 8 15 2 -8 3555.43 709.148 9 15 2 -7 99.1395 512.101 9 15 2 -6 177.711 456.558 9 15 2 -5 3957.55 646.955 9 15 2 -4 4759.30 788.071 9 15 2 -3 2394.06 630.021 9 15 2 -2 3741.46 700.411 9 15 2 -1-298.995 437.093 9 15 2 0-12.6796 405.439 9 15 2 1 1406.86 423.900 9 15 2 2 138.454 266.829 9 16 2 -14 542.548 257.356 8 16 2 -10 582.757 397.567 9 16 2 -9 1866.66 530.777 9 16 2 -8 863.538 449.595 9 16 2 -7-128.037 555.384 9 16 2 -6-348.465 382.861 9 16 2 -5 1038.56 550.063 9 16 2 -4 1467.05 507.598 9 16 2 -3 3408.76 563.731 9 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753.669 4 0 1 11 5664.26 583.782 9 0 1 11 5337.69 678.214 4 0 1 12 436.825 452.673 9 0 1 13 113.740 315.033 9 0 1 14 1096.38 426.890 9 0 1 15 271.520 477.342 9 1 1 -17-87.7285 383.702 8 1 1 -16 25.9941 486.904 8 1 1 -3 10415.5 261.104 2 1 1 -2 194231. 682.064 2 1 1 -1 1272.53 72.2183 4 1 1 0 5296.35 168.158 4 1 1 1 3906.51 240.188 4 1 1 2 266335. 1594.48 4 1 1 3 5687.53 385.971 4 1 1 4 67536.8 1082.02 4 1 1 5 8641.94 558.189 4 1 1 6 6564.14 556.232 4 1 1 7 7670.90 638.333 4 1 1 8 4306.40 552.330 4 1 1 9 1793.30 490.533 4 1 1 10 4415.68 491.561 9 1 1 10 4049.08 546.726 4 1 1 11 1171.66 542.036 9 1 1 11 185.368 374.787 4 1 1 12 150.263 346.207 9 1 1 13 1317.28 399.949 9 1 1 14 205.151 350.798 9 1 1 15 1116.58 419.402 9 2 1 -18 1207.29 376.495 8 2 1 -17 80.5912 277.517 8 2 1 -16 3281.07 672.447 8 2 1 -15 2012.88 697.334 8 2 1 -5 2922.69 274.809 2 2 1 -4 620799. 2137.30 2 2 1 -3 97.4661 158.031 2 2 1 -1 1557.15 156.143 4 2 1 -1 1569.62 113.109 3 2 1 0 237678. 1270.81 4 2 1 1 2327.22 293.081 4 2 1 2 78864.7 1020.19 4 2 1 3 6749.82 460.533 4 2 1 4 18942.4 707.504 4 2 1 5 2175.86 459.028 4 2 1 6 47195.2 1200.03 4 2 1 7 2466.96 539.122 4 2 1 8 1187.74 544.432 4 2 1 9 4090.82 576.537 4 2 1 9 3082.96 439.852 9 2 1 10 196.240 354.646 4 2 1 10 613.090 264.099 9 2 1 11 2797.57 413.940 9 2 1 12 3516.36 600.281 9 2 1 13 1089.69 354.876 9 2 1 14 263.453 385.779 9 2 1 15 263.517 295.603 9 3 1 -18 154.528 370.010 8 3 1 -17 159.997 465.606 8 3 1 -16 1099.40 649.683 8 3 1 -15 790.888 537.039 8 3 1 -7 6615.32 429.626 2 3 1 -6 51724.3 860.094 2 3 1 -5 2321.42 265.413 2 3 1 -4 525113. 2194.21 2 3 1 -3 165.802 226.447 2 3 1 -2 150437. 1099.73 4 3 1 -1 1317.39 266.997 4 3 1 0 75880.5 933.213 4 3 1 1 4012.10 370.600 4 3 1 2 65799.8 1070.39 4 3 1 3 4045.55 464.407 4 3 1 4 16402.9 737.369 4 3 1 5 17520.1 826.276 4 3 1 6 35542.4 1123.48 4 3 1 7 1015.16 494.341 4 3 1 8 6612.89 650.475 4 3 1 9-453.195 462.837 9 3 1 9 304.516 493.058 4 3 1 10 4450.46 537.716 9 3 1 10 4181.16 615.626 4 3 1 11 1909.23 338.901 9 3 1 12 495.351 210.418 9 3 1 13 936.506 448.812 9 3 1 14 2119.15 447.888 9 4 1 -19 287.912 209.933 8 4 1 -18 2824.85 499.174 8 4 1 -17 1008.86 524.340 8 4 1 -16 10329.9 1004.19 8 4 1 -15 6345.92 904.341 8 4 1 -14 3131.17 735.640 8 4 1 -8 245230. 2210.44 2 4 1 -7 1772.09 321.126 2 4 1 -6 28152.1 680.653 2 4 1 -5 782.719 286.464 2 4 1 -4 58815.1 879.050 2 4 1 -2 34758.1 692.949 4 4 1 -2 34509.7 574.290 3 4 1 -1 2763.48 347.003 4 4 1 0 62464.2 996.409 4 4 1 1 8174.11 517.056 4 4 1 2 3138.18 492.228 4 4 1 3 19854.7 813.435 4 4 1 4 71138.3 1452.24 4 4 1 5 10102.2 719.377 4 4 1 6 11942.1 790.459 4 4 1 7 2353.99 538.078 4 4 1 8 2033.27 320.681 4 4 1 8 2843.63 477.263 9 4 1 9 686.204 219.915 4 4 1 9 671.337 434.140 9 4 1 10 2805.37 437.978 9 4 1 11 1001.85 370.632 9 4 1 12 111.090 267.494 9 4 1 13 157.398 380.847 9 4 1 14 366.168 315.390 9 5 1 -19 329.422 277.793 8 5 1 -18 528.834 416.464 8 5 1 -17 5056.52 784.648 8 5 1 -16 2844.10 879.148 8 5 1 -15 724.254 736.285 8 5 1 -14 8935.97 976.918 8 5 1 -13 2345.52 662.435 8 5 1 -12 1106.48 445.340 8 5 1 -9 8177.81 506.559 2 5 1 -8 59591.1 1164.92 2 5 1 -7 2050.36 352.393 2 5 1 -6 124152. 1475.63 2 5 1 -5 1528.34 364.678 2 5 1 -4 91627.5 1223.39 2 5 1 -2 8635.03 504.179 4 5 1 -2 8950.83 411.637 3 5 1 -1 8713.32 548.730 4 5 1 0 12930.9 639.158 4 5 1 1 34956.0 984.351 4 5 1 2 121970. 1788.61 4 5 1 3 25785.9 986.480 4 5 1 4 11768.2 754.452 4 5 1 5 270.176 382.074 4 5 1 6 479.849 396.282 4 5 1 7 1716.59 444.072 9 5 1 7 2412.03 571.008 4 5 1 8 2963.74 525.213 9 5 1 8 3086.46 574.858 4 5 1 9 7914.51 744.153 9 5 1 10 5601.85 648.646 9 5 1 11 1482.44 520.982 9 5 1 12 1991.43 579.720 9 5 1 13 1195.32 406.528 9 5 1 14 1350.77 191.666 9 6 1 -19 749.671 382.095 8 6 1 -18 1270.34 624.556 8 6 1 -17 3182.18 741.824 8 6 1 -16 2014.13 818.348 8 6 1 -15 1842.90 770.938 8 6 1 -14 1411.04 654.063 8 6 1 -13 2669.07 611.453 8 6 1 -12 35988.6 1360.65 8 6 1 -10 43757.5 1142.86 2 6 1 -9 1242.43 261.222 2 6 1 -8 17054.2 659.072 2 6 1 -7 703.474 394.623 2 6 1 -6 16514.5 673.002 2 6 1 -5 404.463 356.844 2 6 1 -4 28110.2 830.976 2 6 1 -3 3987.29 381.243 3 6 1 -2 136689. 1710.01 4 6 1 -2 136804. 1458.52 3 6 1 -1 23572.8 854.615 4 6 1 0 127377. 1763.49 4 6 1 1 1679.66 476.833 4 6 1 2 41777.0 1199.14 4 6 1 3 9853.54 712.988 4 6 1 4 1344.41 565.776 4 6 1 5 556.571 519.720 4 6 1 6 1704.22 620.261 4 6 1 6 1558.05 359.065 9 6 1 7 2654.76 645.216 9 6 1 7 3490.97 591.208 4 6 1 8 8764.13 704.666 9 6 1 9 4237.22 576.670 9 6 1 10 1966.66 515.668 9 6 1 11 2981.77 690.438 9 6 1 12 2136.34 476.728 9 6 1 13 1790.85 265.231 9 7 1 -19 408.710 373.953 8 7 1 -18 3042.62 584.032 8 7 1 -17 233.925 667.646 8 7 1 -16 4594.13 738.154 8 7 1 -15-73.4352 421.841 8 7 1 -14 4761.36 718.049 8 7 1 -13 146.698 286.606 8 7 1 -12 17763.3 989.403 8 7 1 -11 1617.93 306.830 8 7 1 -10 8684.24 553.365 2 7 1 -9 1266.36 313.500 2 7 1 -8 21556.7 780.182 2 7 1 -7 919.436 279.831 2 7 1 -6 15456.9 681.270 2 7 1 -5 91.5270 333.927 2 7 1 -3 1676.57 379.088 3 7 1 -2 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556.983 7 8 -8 4 96.5095 451.826 7 9 -8 -15 232.438 248.118 7 9 -8 -9 651.592 773.737 7 9 -8 -8 9951.79 1113.25 7 9 -8 -7-116.330 722.600 7 9 -8 -6 1657.81 822.282 7 9 -8 -5-493.565 521.441 7 9 -8 -4 3444.80 840.000 7 9 -8 -3 1307.16 722.473 7 9 -8 -2 2446.61 768.058 7 9 -8 -1 2052.94 790.866 7 9 -8 0 6400.90 867.943 7 9 -8 1-155.224 556.094 7 9 -8 2 16.9715 476.491 7 9 -8 3-131.278 584.944 7 10 -8 -14 1150.24 377.872 7 10 -8 -13 55.3064 431.967 7 10 -8 -12 110.093 482.695 7 10 -8 -11 513.636 621.594 7 10 -8 -10 3609.94 672.659 7 10 -8 -9 348.181 764.950 7 10 -8 -8 9985.91 951.519 7 10 -8 -7 1576.12 833.162 7 10 -8 -6 3427.30 860.950 7 10 -8 -5-901.324 778.703 7 10 -8 -4 6544.45 1105.17 7 10 -8 -3 2900.18 768.625 7 10 -8 -2 317.754 712.902 7 10 -8 -1 296.943 801.138 7 10 -8 0 2006.78 668.104 7 10 -8 1 263.756 590.219 7 10 -8 2-81.9593 370.780 7 11 -8 -14 2009.44 404.239 7 11 -8 -13 238.371 353.520 7 11 -8 -12 2529.32 590.960 7 11 -8 -11 39.4134 540.440 7 11 -8 -10 5126.28 723.898 7 11 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296.415 5 -5 -11 -4 730.508 400.062 5 -5 -11 -3 1624.04 310.730 10 -5 -11 -3 623.324 410.002 5 -5 -11 -2 2242.39 477.435 10 -5 -11 -2 2217.46 521.035 5 -5 -11 -1-391.423 499.067 10 -5 -11 -1 235.045 504.641 5 -5 -11 0 1827.35 568.304 10 -5 -11 0-806.493 371.886 5 -5 -11 1-260.107 631.473 10 -5 -11 2 4318.10 691.434 10 -5 -11 3 94.8039 571.832 10 -5 -11 4 4904.28 739.587 10 -5 -11 5-283.130 526.236 10 -5 -11 6 4620.12 506.757 10 -5 -11 7 1132.50 203.967 10 -5 -11 8 685.584 152.645 10 -4 -11 -6 2213.56 428.759 5 -4 -11 -5 757.068 429.611 5 -4 -11 -4 2332.97 537.703 5 -4 -11 -3 131.246 413.419 10 -4 -11 -3-58.4984 402.406 5 -4 -11 -2 1421.85 521.047 10 -4 -11 -2 1434.42 515.629 5 -4 -11 -1 1502.87 608.620 10 -4 -11 -1 754.944 473.683 5 -4 -11 0 1754.16 671.631 10 -4 -11 0 2432.53 553.883 5 -4 -11 1-280.322 601.525 10 -4 -11 2 2550.84 735.994 10 -4 -11 3 520.829 651.261 10 -4 -11 4 1542.80 615.118 10 -4 -11 5 179.361 536.317 10 -4 -11 6 1231.64 547.736 10 -4 -11 7 292.932 206.499 10 -3 -11 -7 333.147 235.933 5 -3 -11 -6 7059.06 609.067 5 -3 -11 -5 1274.64 536.079 5 -3 -11 -4 1413.56 568.137 5 -3 -11 -3 952.438 585.852 10 -3 -11 -3 681.788 547.611 5 -3 -11 -2 957.006 708.608 10 -3 -11 -2 280.832 550.299 5 -3 -11 -1 1675.77 728.841 10 -3 -11 -1 505.219 422.285 5 -3 -11 0 5294.07 764.481 10 -3 -11 0 5157.20 709.991 5 -3 -11 1-488.193 544.447 10 -3 -11 2-28.6118 638.779 10 -3 -11 3 471.029 550.725 10 -3 -11 4 607.961 341.805 10 -3 -11 5 1729.68 500.632 10 -3 -11 6-37.6871 381.543 10 -2 -11 -7 1829.42 436.521 5 -2 -11 -6 778.210 404.207 5 -2 -11 -5 182.187 481.670 5 -2 -11 -4 884.161 554.943 10 -2 -11 -4 62.6533 510.230 5 -2 -11 -3 797.197 674.856 10 -2 -11 -3-380.101 557.921 5 -2 -11 -2 3476.32 805.551 10 -2 -11 -2 2938.55 711.271 5 -2 -11 -1 2575.61 773.048 10 -2 -11 -1 2740.71 704.015 5 -2 -11 0-110.587 592.719 10 -2 -11 0 27.6325 489.557 5 -2 -11 1 67.5680 701.427 10 -2 -11 1 27.0511 566.228 5 -2 -11 2 546.192 373.629 10 -2 -11 3 153.236 629.513 10 -2 -11 4 1572.38 372.293 10 -2 -11 5 291.144 419.810 10 -1 -11 -8 1056.90 321.106 5 -1 -11 -7 601.737 434.234 5 -1 -11 -6 395.038 458.121 5 -1 -11 -5 227.595 592.496 5 -1 -11 -4 4328.58 692.776 10 -1 -11 -4 3761.64 810.255 5 -1 -11 -3 1182.69 704.614 10 -1 -11 -3 1204.51 660.072 5 -1 -11 -2 1200.68 787.659 10 -1 -11 -2 2267.29 632.482 5 -1 -11 -1 979.626 652.354 10 -1 -11 -1 1029.23 573.230 5 -1 -11 0 1878.33 671.240 10 -1 -11 0 1649.90 597.702 5 -1 -11 1 874.147 584.383 10 -1 -11 1 570.396 499.087 5 -1 -11 2 921.751 465.903 10 -1 -11 3 1534.30 464.704 10 -1 -11 4 1757.78 426.573 10 0 -11 -8 468.579 426.000 5 0 -11 -7 103.421 478.556 5 0 -11 -6 5020.42 612.821 5 0 -11 -5 1035.38 652.039 5 0 -11 -4 1698.98 641.498 5 0 -11 -3 231.436 645.468 10 0 -11 -3-736.604 561.859 5 0 -11 -2 5565.41 904.999 10 0 -11 -2 5550.98 686.142 5 0 -11 -1 756.464 713.635 10 0 -11 -1 1433.48 628.092 5 0 -11 0 71.7357 548.883 10 0 -11 0 557.631 490.594 5 0 -11 1 873.591 528.769 10 0 -11 1 35.1639 479.083 5 0 -11 2 5848.47 595.420 10 0 -11 3-634.452 326.269 10 1 -11 -9-141.113 284.220 5 1 -11 -8 184.001 417.708 5 1 -11 -7 172.138 472.780 5 1 -11 -6 3024.68 636.251 5 1 -11 -5 65.8839 644.194 5 1 -11 -4 2045.55 757.671 5 1 -11 -3 1250.30 680.432 10 1 -11 -3 859.411 577.417 5 1 -11 -2 1067.41 534.159 10 1 -11 -2 1298.62 578.718 5 1 -11 -1 267.726 543.091 10 1 -11 -1 497.873 584.840 5 1 -11 0 2029.23 504.970 10 1 -11 0 1986.36 612.567 5 1 -11 1 1117.87 556.518 10 1 -11 1 1233.24 559.281 5 1 -11 2 1161.80 415.808 10 2 -11 -9-46.2153 271.374 5 2 -11 -8 244.266 430.465 5 2 -11 -7 351.512 524.728 5 2 -11 -6 302.395 534.642 5 2 -11 -5 219.703 546.858 5 2 -11 -4 2410.34 772.425 5 2 -11 -3 483.183 609.019 5 2 -11 -2 645.130 579.670 5 2 -11 -1 366.591 506.025 10 2 -11 -1 264.251 579.882 5 2 -11 0 760.408 525.199 10 2 -11 0-95.0297 388.836 5 3 -11 -9 461.412 273.057 5 3 -11 -8 2659.74 552.459 5 3 -11 -7 532.882 539.310 5 3 -11 -6 298.964 694.973 5 3 -11 -5 1150.46 735.095 5 3 -11 -4-17.1478 596.686 5 3 -11 -3 154.532 584.771 5 3 -11 -2 698.468 539.264 5 3 -11 -1 5.53966 324.653 5 4 -11 -9 157.645 317.485 5 4 -11 -8 3501.80 522.001 5 4 -11 -7 343.173 468.591 5 4 -11 -6 1445.91 638.680 5 4 -11 -5 505.175 641.723 5 4 -11 -4 572.301 640.679 5 4 -11 -3 1189.21 682.843 5 4 -11 -2 3170.32 673.457 5 5 -11 -9-211.861 352.429 5 5 -11 -8 150.089 395.619 5 5 -11 -7 1298.83 598.356 5 5 -11 -6 3926.36 716.984 5 5 -11 -5 426.238 586.691 5 5 -11 -4 5975.11 757.233 5 6 -11 -8-505.294 283.926 7 6 -11 -6-170.062 272.631 7 6 -11 -5 34.2153 262.312 7 7 -11 -8-246.257 233.168 7 7 -11 -7 215.943 261.064 7 7 -11 -6 174.597 271.215 7 7 -11 -5 558.408 302.541 7 7 -11 -4-49.0537 272.932 7 7 -11 -3 2.11855 212.787 7 8 -11 -7-151.543 83.9840 7 8 -11 -6 424.704 123.173 7 8 -11 -5-182.207 278.820 7 8 -11 -4-571.977 259.164 7 8 -11 -3-117.159 151.437 7 8 -11 -2-250.197 119.532 7 -6 -12 1-9.20211 228.031 10 -6 -12 2 822.384 251.203 10 -6 -12 3 501.961 362.207 10 -6 -12 4 887.980 317.643 10 -5 -12 0 995.839 320.513 10 -5 -12 1 47.5233 278.835 10 -5 -12 2 1802.85 508.722 10 -5 -12 3 691.239 420.478 10 -5 -12 4 306.549 254.977 10 -5 -12 5-49.4758 238.956 10 -4 -12 -1 870.682 407.566 10 -4 -12 0 506.294 439.307 10 -4 -12 1 228.705 388.244 10 -4 -12 2 1738.86 454.186 10 -4 -12 3 1119.37 348.530 10 -4 -12 4 522.923 321.136 10 -4 -12 5-297.583 190.328 10 -3 -12 -3 527.324 350.653 5 -3 -12 -2 595.153 123.141 5 -3 -12 -1 1281.61 424.593 10 -3 -12 -1 780.037 255.148 5 -3 -12 0 3161.59 576.294 10 -3 -12 1 840.457 475.534 10 -3 -12 2 2789.48 535.883 10 -3 -12 3 149.194 288.105 10 -3 -12 4 262.967 271.910 10 -2 -12 -4 623.039 334.076 5 -2 -12 -3 1434.05 427.603 5 -2 -12 -2 666.652 330.615 5 -2 -12 -1 753.918 503.444 10 -2 -12 -1-330.633 233.477 5 -2 -12 0 1113.21 566.749 10 -2 -12 1 49.1092 458.691 10 -2 -12 2 1142.71 339.119 10 -2 -12 3 146.734 205.996 10 -2 -12 4-824.693 214.615 10 -1 -12 -5 1143.69 299.289 5 -1 -12 -4 591.656 350.320 5 -1 -12 -3 1251.13 478.319 5 -1 -12 -2 1038.91 355.648 5 -1 -12 -1 2534.62 630.097 10 -1 -12 -1 4.71237 370.456 5 -1 -12 0 425.552 477.966 10 -1 -12 1-238.486 395.109 10 -1 -12 2 1521.94 415.717 10 -1 -12 3 86.3086 272.191 10 0 -12 -6 117.663 355.350 5 0 -12 -5 495.096 448.662 5 0 -12 -4 1240.65 419.852 5 0 -12 -3 789.322 543.460 5 0 -12 -2 387.465 425.842 5 0 -12 -1 313.136 315.545 5 0 -12 0-4.43123 133.001 5 1 -12 -6-99.8330 349.638 5 1 -12 -5 285.332 415.360 5 1 -12 -4 1204.95 541.433 5 1 -12 -3 262.679 440.504 5 1 -12 -2 912.361 409.034 5 1 -12 -1 377.884 370.817 5 2 -12 -7 354.084 321.997 5 2 -12 -6-53.7851 371.313 5 2 -12 -5-397.283 433.764 5 2 -12 -4 180.970 389.183 5 2 -12 -3 119.087 456.409 5 2 -12 -2 1512.45 464.008 5 3 -12 -7 258.512 247.781 5 3 -12 -6 900.303 436.770 5 3 -12 -5-53.8611 388.401 5 3 -12 -4-226.726 283.046 5 3 -12 -3 711.335 396.080 5 ; _shelx_res_checksum 12677 _shelxl_version_number .2013 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O O1 0.6375(3) 0.2009(4) 0.7391(3) 0.0452(10) Uani d 1 . . O O2 0.2778(3) 0.1973(4) 0.5624(3) 0.0489(11) Uani d 1 . . N N1 0.5909(3) 0.4128(4) 0.7198(3) 0.0346(11) Uani d 1 . . N N2 0.3976(3) 0.3440(4) 0.5860(3) 0.0350(11) Uani d 1 . . C C12 0.5135(3) 0.5133(5) 0.6799(3) 0.0289(12) Uani d 1 . . H H12 0.4792 0.5224 0.7203 0.035 Uiso calc 1 . . C C13 0.3000(4) 0.3110(5) 0.5562(4) 0.0341(13) Uani d 1 . . C C16 0.0377(4) 0.4631(6) 0.4195(4) 0.0423(15) Uani d 1 . . H H16C -0.0294 0.4226 0.3863 0.051 Uiso calc 1 . . H H16D 0.0492 0.5139 0.3729 0.051 Uiso calc 1 . . C C2 0.4924(4) 0.7477(5) 0.6361(3) 0.0331(13) Uani d 1 . . H H2 0.4226 0.7356 0.6154 0.040 Uiso calc 1 . . C C19 0.2203(4) 0.4976(5) 0.5981(4) 0.0351(13) Uani d 1 . . H H19A 0.2028 0.4424 0.6389 0.042 Uiso calc 1 . . H H19B 0.2880 0.5341 0.6369 0.042 Uiso calc 1 . . C C9 0.5738(4) 0.2851(6) 0.6990(4) 0.0349(13) Uani d 1 . . O O3 0.0086(3) 0.4888(4) 0.5570(3) 0.0477(11) Uani d 1 . . C C1 0.5582(4) 0.6432(5) 0.6747(3) 0.0286(12) Uani d 1 . . C C11 0.4367(4) 0.4709(5) 0.5816(4) 0.0330(12) Uani d 1 . . H H11A 0.3811 0.5343 0.5554 0.040 Uiso calc 1 . . H H11B 0.4687 0.4678 0.5396 0.040 Uiso calc 1 . . C C10 0.4747(4) 0.2445(5) 0.6220(4) 0.0386(14) Uani d 1 . . H H10A 0.4852 0.2116 0.5692 0.046 Uiso calc 1 . . H H10B 0.4494 0.1715 0.6452 0.046 Uiso calc 1 . . C C14 0.2207(4) 0.4154(5) 0.5181(4) 0.0350(13) Uani d 1 . . H H14 0.2362 0.4734 0.4765 0.042 Uiso calc 1 . . C C7 0.7334(4) 0.5547(6) 0.7575(4) 0.0434(15) Uani d 1 . . H H7A 0.7946 0.5911 0.8099 0.052 Uiso calc 1 . . H H7B 0.7533 0.5123 0.7132 0.052 Uiso calc 1 . . C C15 0.1172(4) 0.3573(6) 0.4602(4) 0.0396(14) Uani d 1 . . H H15C 0.1008 0.2991 0.5003 0.048 Uiso calc 1 . . H H15D 0.1172 0.3051 0.4083 0.048 Uiso calc 1 . . C C17 0.0396(4) 0.5545(6) 0.4957(4) 0.0409(14) Uani d 1 . . H H17 -0.0072 0.6283 0.4648 0.049 Uiso calc 1 . . C C6 0.6612(4) 0.6616(5) 0.7082(3) 0.0324(13) Uani d 1 . . C C22 -0.2257(4) 0.3782(7) 0.5544(4) 0.0466(16) Uani d 1 . . H H22 -0.2742 0.4268 0.5034 0.056 Uiso calc 1 . . C C18 0.1439(4) 0.6076(6) 0.5572(4) 0.0421(15) Uani d 1 . . H H18A 0.1432 0.6589 0.6091 0.051 Uiso calc 1 . . H H18B 0.1638 0.6656 0.5195 0.051 Uiso calc 1 . . C C8 0.6880(4) 0.4558(6) 0.7955(4) 0.0444(16) Uani d 1 . . H H8A 0.7338 0.3809 0.8208 0.053 Uiso calc 1 . . H H8B 0.6781 0.4941 0.8473 0.053 Uiso calc 1 . . C C5 0.6944(4) 0.7833(6) 0.6972(4) 0.0432(15) Uani d 1 . . H H5 0.7638 0.7960 0.7165 0.052 Uiso calc 1 . . C C21 -0.1238(4) 0.3933(6) 0.5797(4) 0.0406(14) Uani d 1 . . C C3 0.5275(4) 0.8674(5) 0.6280(3) 0.0372(14) Uani d 1 . . H H3 0.4820 0.9372 0.6010 0.045 Uiso calc 1 . . C C23 -0.2566(5) 0.2938(7) 0.6023(4) 0.0524(18) Uani d 1 . . H H23 -0.3262 0.2839 0.5838 0.063 Uiso calc 1 . . C C20 -0.0961(4) 0.4757(7) 0.5179(5) 0.0506(16) Uani d 1 . . H H20A -0.1224 0.4356 0.4549 0.061 Uiso calc 1 . . H H20B -0.1271 0.5623 0.5104 0.061 Uiso calc 1 . . C C26 -0.0555(4) 0.3261(6) 0.6553(4) 0.0446(15) Uani d 1 . . H H26 0.0142 0.3372 0.6747 0.054 Uiso calc 1 . . C C25 -0.0867(4) 0.2407(7) 0.7045(4) 0.0514(17) Uani d 1 . . H H25 -0.0380 0.1946 0.7569 0.062 Uiso calc 1 . . C C4 0.6288(4) 0.8862(6) 0.6590(4) 0.0433(15) Uani d 1 . . H H4 0.6535 0.9691 0.6542 0.052 Uiso calc 1 . . C C24 -0.1862(4) 0.2229(7) 0.6780(4) 0.0547(18) Uani d 1 . . H H24 -0.2072 0.1632 0.7106 0.066 Uiso calc 1 . . C C15A 0.0948(4) 0.3602(6) -0.0635(4) 0.0425(14) Uani d 1 . . H H15A 0.0977 0.3212 -0.1187 0.051 Uiso calc 1 . . H H15B 0.0790 0.2905 -0.0300 0.051 Uiso calc 1 . . C C16A 0.0117(4) 0.4614(6) -0.0971(4) 0.0434(15) Uani d 1 . . H H16A 0.0228 0.5251 -0.1375 0.052 Uiso calc 1 . . H H16B -0.0537 0.4187 -0.1353 0.052 Uiso calc 1 . . N N1A 0.5699(3) 0.4053(4) 0.2033(3) 0.0333(10) Uani d 1 . . O O1A 0.6124(3) 0.1921(4) 0.2158(3) 0.0442(10) Uani d 1 . . N N2A 0.3746(3) 0.3446(4) 0.0686(3) 0.0354(11) Uani d 1 . . C C13A 0.2762(4) 0.3121(6) 0.0364(4) 0.0389(14) Uani d 1 . . C C1A 0.5421(4) 0.6375(5) 0.1644(3) 0.0313(12) Uani d 1 . . O O2A 0.2541(3) 0.1984(4) 0.0393(3) 0.0564(12) Uani d 1 . . C C10A 0.4491(4) 0.2433(5) 0.0997(4) 0.0392(14) Uani d 1 . . H H10C 0.4583 0.2142 0.0453 0.047 Uiso calc 1 . . H H10D 0.4228 0.1688 0.1205 0.047 Uiso calc 1 . . C C11A 0.4143(4) 0.4725(5) 0.0676(4) 0.0350(13) Uani d 1 . . H H11C 0.3594 0.5369 0.0457 0.042 Uiso calc 1 . . H H11D 0.4437 0.4735 0.0235 0.042 Uiso calc 1 . . C C9A 0.5500(4) 0.2787(5) 0.1779(4) 0.0357(13) Uani d 1 . . C C12A 0.4943(4) 0.5080(5) 0.1658(4) 0.0316(12) Uani d 1 . . H H12A 0.4615 0.5162 0.2075 0.038 Uiso calc 1 . . C C14A 0.1972(4) 0.4180(6) 0.0019(4) 0.0387(13) Uani d 1 . . H H14A 0.2153 0.4826 -0.0343 0.046 Uiso calc 1 . . C C19A 0.1934(4) 0.4876(6) 0.0849(4) 0.0428(14) Uani d 1 . . H H19C 0.1809 0.4239 0.1244 0.051 Uiso calc 1 . . H H19D 0.2587 0.5300 0.1241 0.051 Uiso calc 1 . . C C6A 0.6451(4) 0.6533(6) 0.1976(4) 0.0359(13) Uani d 1 . . C C2A 0.4790(4) 0.7449(5) 0.1282(3) 0.0356(13) Uani d 1 . . H H2A 0.4087 0.7350 0.1058 0.043 Uiso calc 1 . . C C5A 0.6826(4) 0.7736(6) 0.1926(4) 0.0435(15) Uani d 1 . . H H5A 0.7528 0.7837 0.2143 0.052 Uiso calc 1 . . C C4A 0.6206(5) 0.8790(6) 0.1570(4) 0.0500(17) Uani d 1 . . H H4A 0.6478 0.9610 0.1544 0.060 Uiso calc 1 . . C C8A 0.6671(4) 0.4424(6) 0.2795(4) 0.0460(16) Uani d 1 . . H H8D 0.7109 0.3653 0.3025 0.055 Uiso calc 1 . . H H8C 0.6581 0.4783 0.3325 0.055 Uiso calc 1 . . C C7A 0.7157(4) 0.5424(6) 0.2450(4) 0.0443(15) Uani d 1 . . H H7C 0.7772 0.5757 0.2988 0.053 Uiso calc 1 . . H H7D 0.7355 0.5017 0.2001 0.053 Uiso calc 1 . . C C18A 0.1100(5) 0.5890(6) 0.0485(4) 0.0485(16) Uani d 1 . . H H18C 0.1071 0.6313 0.1026 0.058 Uiso calc 1 . . H H18D 0.1261 0.6563 0.0135 0.058 Uiso calc 1 . . C C21A -0.1020(7) 0.3739(16) 0.1231(8) 0.0531(12) Uani d 0.772(8) A 2 C C17A 0.0086(5) 0.5313(6) -0.0152(5) 0.0531(12) Uani d 1 . . H H17A -0.0413 0.6033 -0.0408 0.064 Uiso calc 1 A 1 C C3A 0.5177(4) 0.8653(6) 0.1249(3) 0.0398(14) Uani d 1 . . H H3A 0.4744 0.9379 0.1008 0.048 Uiso calc 1 . . C C26A -0.0429(5) 0.2988(7) 0.1947(5) 0.0605(19) Uani d 1 . . H H26A 0.0269 0.3168 0.2272 0.073 Uiso calc 1 A 1 C C23A -0.2459(5) 0.2612(8) 0.1121(5) 0.064(2) Uani d 1 . . H H23A -0.3163 0.2473 0.0829 0.077 Uiso calc 1 . . C C24A -0.1851(5) 0.1881(8) 0.1876(5) 0.0590(19) Uani d 1 . . H H24A -0.2136 0.1248 0.2113 0.071 Uiso calc 1 . . C C25A -0.0821(5) 0.2051(7) 0.2303(5) 0.0610(19) Uani d 1 . . H H25A -0.0394 0.1537 0.2827 0.073 Uiso calc 1 . . C C22A -0.2069(5) 0.3544(8) 0.0777(5) 0.064(2) Uani d 1 . . H H22A -0.2511 0.4107 0.0296 0.076 Uiso calc 1 A 1 O O3A -0.0272(4) 0.4294(5) 0.0256(4) 0.0387(13) Uani d 0.772(8) A 2 C C20A -0.0532(7) 0.4814(9) 0.0929(7) 0.0531(12) Uani d 0.772(8) A 2 H H20C -0.1006 0.5544 0.0654 0.064 Uiso calc 0.772(8) A 2 H H20D 0.0075 0.5139 0.1479 0.064 Uiso calc 0.772(8) A 2 O O3B 0.0059(15) 0.481(2) 0.0661(14) 0.0387(13) Uani d 0.228(8) A 1 C C20B -0.106(2) 0.457(3) 0.0344(19) 0.0531(12) Uani d 0.228(8) A 1 H H20E -0.1384 0.4129 -0.0276 0.064 Uiso calc 0.228(8) A 1 H H20F -0.1422 0.5381 0.0309 0.064 Uiso calc 0.228(8) A 1 C C21B -0.1030(16) 0.369(5) 0.112(3) 0.0531(12) Uani d 0.228(8) A 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.049(2) 0.033(2) 0.063(3) 0.014(2) 0.034(2) 0.006(2) O2 0.043(2) 0.028(2) 0.069(3) -0.0077(19) 0.020(2) 0.003(2) N1 0.041(2) 0.028(3) 0.032(2) 0.007(2) 0.0143(19) -0.001(2) N2 0.036(2) 0.025(3) 0.046(3) -0.002(2) 0.021(2) 0.003(2) C12 0.032(3) 0.027(3) 0.032(3) 0.008(2) 0.018(2) 0.006(2) C13 0.038(3) 0.032(3) 0.034(3) -0.004(3) 0.018(2) -0.003(3) C16 0.038(3) 0.047(4) 0.037(3) -0.001(3) 0.014(2) 0.003(3) C2 0.036(3) 0.031(3) 0.033(3) -0.002(3) 0.016(2) -0.001(3) C19 0.035(3) 0.032(3) 0.037(3) -0.001(3) 0.016(2) 0.000(3) C9 0.041(3) 0.032(3) 0.045(3) 0.008(3) 0.030(3) 0.009(3) O3 0.0348(19) 0.057(3) 0.049(2) 0.006(2) 0.0168(18) 0.010(2) C1 0.038(3) 0.024(3) 0.026(3) 0.005(2) 0.018(2) 0.003(2) C11 0.033(3) 0.030(3) 0.039(3) 0.004(2) 0.018(2) 0.004(3) C10 0.048(3) 0.023(3) 0.052(4) 0.005(3) 0.030(3) 0.001(3) C14 0.035(3) 0.031(3) 0.040(3) -0.005(3) 0.018(2) 0.000(3) C7 0.036(3) 0.041(4) 0.044(3) 0.000(3) 0.011(3) -0.008(3) C15 0.040(3) 0.035(4) 0.041(3) -0.003(3) 0.016(3) -0.001(3) C17 0.042(3) 0.039(4) 0.044(3) 0.009(3) 0.022(3) 0.014(3) C6 0.035(3) 0.032(3) 0.029(3) -0.002(3) 0.013(2) -0.007(2) C22 0.036(3) 0.065(5) 0.044(3) 0.007(3) 0.022(3) -0.006(3) C18 0.048(3) 0.035(4) 0.042(3) -0.002(3) 0.020(3) -0.006(3) C8 0.039(3) 0.045(4) 0.035(3) 0.013(3) 0.005(2) 0.001(3) C5 0.041(3) 0.043(4) 0.048(3) -0.011(3) 0.022(3) -0.009(3) C21 0.034(3) 0.043(4) 0.045(3) 0.002(3) 0.018(3) -0.006(3) C3 0.047(3) 0.029(3) 0.032(3) -0.004(3) 0.016(2) -0.001(3) C23 0.047(4) 0.077(5) 0.041(3) -0.012(3) 0.027(3) -0.011(4) C20 0.036(3) 0.048(4) 0.065(4) 0.004(3) 0.020(3) 0.012(4) C26 0.038(3) 0.043(4) 0.047(3) -0.005(3) 0.015(3) -0.004(3) C25 0.054(4) 0.049(4) 0.041(3) -0.004(3) 0.013(3) -0.008(3) C4 0.052(4) 0.037(4) 0.041(3) -0.013(3) 0.022(3) -0.008(3) C24 0.056(4) 0.067(5) 0.051(4) -0.017(4) 0.033(3) -0.012(4) C15A 0.037(3) 0.040(4) 0.047(3) -0.006(3) 0.017(3) -0.002(3) C16A 0.041(3) 0.040(4) 0.046(3) 0.000(3) 0.018(3) 0.012(3) N1A 0.039(2) 0.024(3) 0.038(2) 0.004(2) 0.019(2) 0.005(2) O1A 0.048(2) 0.028(2) 0.065(3) 0.008(2) 0.032(2) 0.008(2) N2A 0.041(3) 0.021(2) 0.047(3) 0.002(2) 0.022(2) 0.003(2) C13A 0.042(3) 0.033(4) 0.038(3) -0.008(3) 0.016(3) -0.002(3) C1A 0.038(3) 0.033(3) 0.024(3) -0.003(3) 0.016(2) -0.001(2) O2A 0.047(2) 0.031(3) 0.085(3) -0.007(2) 0.025(2) 0.007(2) C10A 0.050(3) 0.021(3) 0.050(3) 0.000(3) 0.025(3) -0.001(3) C11A 0.044(3) 0.027(3) 0.036(3) -0.004(3) 0.020(3) 0.000(3) C9A 0.047(3) 0.028(3) 0.044(3) 0.003(3) 0.031(3) 0.009(3) C12A 0.043(3) 0.023(3) 0.036(3) 0.003(3) 0.025(2) 0.004(2) C14A 0.042(3) 0.030(3) 0.042(3) -0.003(3) 0.017(3) 0.001(3) C19A 0.050(3) 0.038(4) 0.038(3) 0.000(3) 0.019(3) 0.000(3) C6A 0.045(3) 0.032(3) 0.036(3) -0.006(3) 0.023(3) -0.004(3) C2A 0.048(3) 0.030(3) 0.032(3) -0.001(3) 0.021(3) 0.000(3) C5A 0.048(3) 0.047(4) 0.034(3) -0.016(3) 0.018(3) -0.005(3) C4A 0.070(4) 0.040(4) 0.039(3) -0.024(4) 0.024(3) -0.009(3) C8A 0.047(3) 0.041(4) 0.044(3) 0.006(3) 0.016(3) 0.002(3) C7A 0.038(3) 0.043(4) 0.052(4) -0.004(3) 0.021(3) -0.007(3) C18A 0.072(4) 0.035(4) 0.039(3) 0.009(3) 0.026(3) 0.003(3) C21A 0.063(3) 0.045(3) 0.066(3) 0.005(2) 0.042(2) -0.002(2) C17A 0.063(3) 0.045(3) 0.066(3) 0.005(2) 0.042(2) -0.002(2) C3A 0.063(4) 0.025(3) 0.034(3) -0.004(3) 0.025(3) -0.002(3) C26A 0.051(4) 0.050(5) 0.080(5) -0.010(3) 0.029(4) -0.021(4) C23A 0.049(4) 0.099(6) 0.048(4) -0.012(4) 0.025(3) -0.022(4) C24A 0.062(4) 0.072(5) 0.055(4) -0.027(4) 0.037(4) -0.021(4) C25A 0.063(4) 0.064(5) 0.052(4) 0.004(4) 0.022(3) -0.008(4) C22A 0.066(4) 0.075(6) 0.065(4) 0.020(4) 0.043(4) 0.006(4) O3A 0.051(3) 0.030(3) 0.040(3) -0.004(3) 0.025(3) -0.009(2) C20A 0.063(3) 0.045(3) 0.066(3) 0.005(2) 0.042(2) -0.002(2) O3B 0.051(3) 0.030(3) 0.040(3) -0.004(3) 0.025(3) -0.009(2) C20B 0.063(3) 0.045(3) 0.066(3) 0.005(2) 0.042(2) -0.002(2) C21B 0.063(3) 0.045(3) 0.066(3) 0.005(2) 0.042(2) -0.002(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0180 0.0090 '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 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0490 0.0320 '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 C9 N1 C12 124.0(4) C9 N1 C8 120.1(4) C12 N1 C8 115.5(4) C13 N2 C11 127.2(4) C13 N2 C10 119.6(5) C11 N2 C10 113.1(4) N1 C12 C1 111.6(4) N1 C12 C11 108.5(4) C1 C12 C11 109.9(4) N1 C12 H12 108.9 C1 C12 H12 108.9 C11 C12 H12 108.9 O2 C13 N2 119.8(5) O2 C13 C14 121.3(5) N2 C13 C14 118.9(5) C15 C16 C17 112.1(4) C15 C16 H16C 109.2 C17 C16 H16C 109.2 C15 C16 H16D 109.2 C17 C16 H16D 109.2 H16C C16 H16D 107.9 C3 C2 C1 120.8(5) C3 C2 H2 119.6 C1 C2 H2 119.6 C18 C19 C14 110.0(4) C18 C19 H19A 109.7 C14 C19 H19A 109.7 C18 C19 H19B 109.7 C14 C19 H19B 109.7 H19A C19 H19B 108.2 O1 C9 N1 123.0(5) O1 C9 C10 118.2(5) N1 C9 C10 118.8(5) C20 O3 C17 112.8(4) C6 C1 C2 119.7(5) C6 C1 C12 122.5(5) C2 C1 C12 117.7(4) N2 C11 C12 109.8(4) N2 C11 H11A 109.7 C12 C11 H11A 109.7 N2 C11 H11B 109.7 C12 C11 H11B 109.7 H11A C11 H11B 108.2 N2 C10 C9 116.0(5) N2 C10 H10A 108.3 C9 C10 H10A 108.3 N2 C10 H10B 108.3 C9 C10 H10B 108.3 H10A C10 H10B 107.4 C13 C14 C15 111.0(5) C13 C14 C19 111.2(4) C15 C14 C19 109.4(4) C13 C14 H14 108.4 C15 C14 H14 108.4 C19 C14 H14 108.4 C6 C7 C8 111.3(5) C6 C7 H7A 109.4 C8 C7 H7A 109.4 C6 C7 H7B 109.4 C8 C7 H7B 109.4 H7A C7 H7B 108.0 C14 C15 C16 110.8(5) C14 C15 H15C 109.5 C16 C15 H15C 109.5 C14 C15 H15D 109.5 C16 C15 H15D 109.5 H15C C15 H15D 108.1 O3 C17 C18 106.8(4) O3 C17 C16 111.1(5) C18 C17 C16 112.1(5) O3 C17 H17 108.9 C18 C17 H17 108.9 C16 C17 H17 108.9 C5 C6 C1 118.1(5) C5 C6 C7 121.3(5) C1 C6 C7 120.5(5) C23 C22 C21 120.9(6) C23 C22 H22 119.6 C21 C22 H22 119.6 C17 C18 C19 110.8(5) C17 C18 H18A 109.5 C19 C18 H18A 109.5 C17 C18 H18B 109.5 C19 C18 H18B 109.5 H18A C18 H18B 108.1 N1 C8 C7 109.4(5) N1 C8 H8A 109.8 C7 C8 H8A 109.8 N1 C8 H8B 109.8 C7 C8 H8B 109.8 H8A C8 H8B 108.2 C4 C5 C6 121.7(5) C4 C5 H5 119.1 C6 C5 H5 119.1 C26 C21 C22 118.5(6) C26 C21 C20 123.4(5) C22 C21 C20 118.0(5) C2 C3 C4 120.0(5) C2 C3 H3 120.0 C4 C3 H3 120.0 C22 C23 C24 120.2(6) C22 C23 H23 119.9 C24 C23 H23 119.9 O3 C20 C21 110.6(5) O3 C20 H20A 109.5 C21 C20 H20A 109.5 O3 C20 H20B 109.5 C21 C20 H20B 109.5 H20A C20 H20B 108.1 C21 C26 C25 120.7(6) C21 C26 H26 119.6 C25 C26 H26 119.6 C24 C25 C26 120.8(6) C24 C25 H25 119.6 C26 C25 H25 119.6 C3 C4 C5 119.5(5) C3 C4 H4 120.3 C5 C4 H4 120.3 C25 C24 C23 118.9(6) C25 C24 H24 120.6 C23 C24 H24 120.6 C16A C15A C14A 112.1(5) C16A C15A H15A 109.2 C14A C15A H15A 109.2 C16A C15A H15B 109.2 C14A C15A H15B 109.2 H15A C15A H15B 107.9 C17A C16A C15A 111.6(5) C17A C16A H16A 109.3 C15A C16A H16A 109.3 C17A C16A H16B 109.3 C15A C16A H16B 109.3 H16A C16A H16B 108.0 C9A N1A C8A 120.0(5) C9A N1A C12A 123.4(4) C8A N1A C12A 116.2(4) C13A N2A C10A 118.9(5) C13A N2A C11A 126.8(5) C10A N2A C11A 114.0(4) O2A C13A N2A 119.1(5) O2A C13A C14A 121.6(5) N2A C13A C14A 119.2(5) C6A C1A C2A 119.0(5) C6A C1A C12A 123.0(5) C2A C1A C12A 118.0(4) N2A C10A C9A 115.8(5) N2A C10A H10C 108.3 C9A C10A H10C 108.3 N2A C10A H10D 108.3 C9A C10A H10D 108.3 H10C C10A H10D 107.4 N2A C11A C12A 109.9(4) N2A C11A H11C 109.7 C12A C11A H11C 109.7 N2A C11A H11D 109.7 C12A C11A H11D 109.7 H11C C11A H11D 108.2 O1A C9A N1A 122.5(5) O1A C9A C10A 118.7(5) N1A C9A C10A 118.9(5) N1A C12A C11A 110.1(4) N1A C12A C1A 111.2(4) C11A C12A C1A 110.4(4) N1A C12A H12A 108.4 C11A C12A H12A 108.4 C1A C12A H12A 108.4 C13A C14A C15A 109.8(5) C13A C14A C19A 110.9(5) C15A C14A C19A 110.5(5) C13A C14A H14A 108.5 C15A C14A H14A 108.5 C19A C14A H14A 108.5 C18A C19A C14A 110.0(4) C18A C19A H19C 109.7 C14A C19A H19C 109.7 C18A C19A H19D 109.7 C14A C19A H19D 109.7 H19C C19A H19D 108.2 C5A C6A C1A 119.6(6) C5A C6A C7A 120.1(5) C1A C6A C7A 120.2(5) C3A C2A C1A 120.8(5) C3A C2A H2A 119.6 C1A C2A H2A 119.6 C4A C5A C6A 121.3(6) C4A C5A H5A 119.3 C6A C5A H5A 119.3 C5A C4A C3A 119.8(6) C5A C4A H4A 120.1 C3A C4A H4A 120.1 N1A C8A C7A 109.8(5) N1A C8A H8D 109.7 C7A C8A H8D 109.7 N1A C8A H8C 109.7 C7A C8A H8C 109.7 H8D C8A H8C 108.2 C6A C7A C8A 111.0(5) C6A C7A H7C 109.4 C8A C7A H7C 109.4 C6A C7A H7D 109.4 C8A C7A H7D 109.4 H7C C7A H7D 108.0 C17A C18A C19A 112.4(5) C17A C18A H18C 109.1 C19A C18A H18C 109.1 C17A C18A H18D 109.1 C19A C18A H18D 109.1 H18C C18A H18D 107.9 C26A C21A C22A 120.2(10) C26A C21A C20A 118.1(9) C22A C21A C20A 121.7(8) O3B C17A C18A 88.3(9) O3A C17A C18A 116.4(5) O3B C17A C16A 130.2(10) O3A C17A C16A 101.9(5) C18A C17A C16A 110.4(5) O3B C17A H17A 108.4 C18A C17A H17A 108.4 C16A C17A H17A 108.4 C2A C3A C4A 119.4(6) C2A C3A H3A 120.3 C4A C3A H3A 120.3 C21A C26A C25A 121.5(8) C25A C26A C21B 122.4(13) C25A C26A H26A 118.8 C21B C26A H26A 118.8 C24A C23A C22A 120.9(6) C24A C23A H23A 119.6 C22A C23A H23A 119.6 C23A C24A C25A 120.5(7) C23A C24A H24A 119.7 C25A C24A H24A 119.7 C24A C25A C26A 118.4(7) C24A C25A H25A 120.8 C26A C25A H25A 120.8 C23A C22A C21B 121.4(11) C23A C22A C21A 118.4(7) C23A C22A H22A 119.3 C21B C22A H22A 119.3 C20A O3A C17A 110.8(6) O3A C20A C21A 107.9(9) O3A C20A H20C 110.1 C21A C20A H20C 110.1 O3A C20A H20D 110.1 C21A C20A H20D 110.1 H20C C20A H20D 108.4 C17A O3B C20B 104.2(15) O3B C20B C21B 102(2) O3B C20B H20E 111.3 C21B C20B H20E 111.3 O3B C20B H20F 111.3 C21B C20B H20F 111.3 H20E C20B H20F 109.2 C22A C21B C26A 115.4(16) C22A C21B C20B 97.6(14) C26A C21B C20B 147(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C9 1.232(6) O2 C13 1.238(6) N1 C9 1.356(7) N1 C12 1.467(6) N1 C8 1.471(6) N2 C13 1.358(6) N2 C11 1.452(7) N2 C10 1.455(6) C12 C1 1.519(7) C12 C11 1.526(7) C12 H12 1.0000 C13 C14 1.512(7) C16 C15 1.526(8) C16 C17 1.533(8) C16 H16C 0.9900 C16 H16D 0.9900 C2 C3 1.374(7) C2 C1 1.401(7) C2 H2 0.9500 C19 C18 1.531(7) C19 C14 1.540(7) C19 H19A 0.9900 C19 H19B 0.9900 C9 C10 1.489(7) O3 C20 1.405(6) O3 C17 1.436(6) C1 C6 1.396(7) C11 H11A 0.9900 C11 H11B 0.9900 C10 H10A 0.9900 C10 H10B 0.9900 C14 C15 1.519(7) C14 H14 1.0000 C7 C6 1.494(7) C7 C8 1.504(8) C7 H7A 0.9900 C7 H7B 0.9900 C15 H15C 0.9900 C15 H15D 0.9900 C17 C18 1.517(8) C17 H17 1.0000 C6 C5 1.392(8) C22 C23 1.376(8) C22 C21 1.398(7) C22 H22 0.9500 C18 H18A 0.9900 C18 H18B 0.9900 C8 H8A 0.9900 C8 H8B 0.9900 C5 C4 1.386(8) C5 H5 0.9500 C21 C26 1.363(8) C21 C20 1.502(8) C3 C4 1.379(7) C3 H3 0.9500 C23 C24 1.394(9) C23 H23 0.9500 C20 H20A 0.9900 C20 H20B 0.9900 C26 C25 1.400(8) C26 H26 0.9500 C25 C24 1.364(8) C25 H25 0.9500 C4 H4 0.9500 C24 H24 0.9500 C15A C16A 1.523(7) C15A C14A 1.528(7) C15A H15A 0.9900 C15A H15B 0.9900 C16A C17A 1.517(8) C16A H16A 0.9900 C16A H16B 0.9900 N1A C9A 1.362(7) N1A C8A 1.458(7) N1A C12A 1.465(6) O1A C9A 1.234(6) N2A C13A 1.364(7) N2A C10A 1.443(7) N2A C11A 1.452(6) C13A O2A 1.227(6) C13A C14A 1.518(8) C1A C6A 1.394(7) C1A C2A 1.400(7) C1A C12A 1.523(7) C10A C9A 1.499(7) C10A H10C 0.9900 C10A H10D 0.9900 C11A C12A 1.521(7) C11A H11C 0.9900 C11A H11D 0.9900 C12A H12A 1.0000 C14A C19A 1.535(8) C14A H14A 1.0000 C19A C18A 1.527(8) C19A H19C 0.9900 C19A H19D 0.9900 C6A C5A 1.382(8) C6A C7A 1.507(8) C2A C3A 1.385(7) C2A H2A 0.9500 C5A C4A 1.375(9) C5A H5A 0.9500 C4A C3A 1.392(8) C4A H4A 0.9500 C8A C7A 1.509(8) C8A H8D 0.9900 C8A H8C 0.9900 C7A H7C 0.9900 C7A H7D 0.9900 C18A C17A 1.511(9) C18A H18C 0.9900 C18A H18D 0.9900 C21A C26A 1.330(12) C21A C22A 1.412(12) C21A C20A 1.526(14) C17A O3B 1.418(19) C17A O3A 1.466(8) C17A H17A 1.0000 C3A H3A 0.9500 C26A C25A 1.384(9) C26A C21B 1.410(12) C26A H26A 0.9500 C23A C24A 1.360(10) C23A C22A 1.367(10) C23A H23A 0.9500 C24A C25A 1.383(8) C24A H24A 0.9500 C25A H25A 0.9500 C22A C21B 1.40(2) C22A H22A 0.9500 O3A C20A 1.411(10) C20A H20C 0.9900 C20A H20D 0.9900 O3B C20B 1.54(3) C20B C21B 1.523(12) C20B H20E 0.9900 C20B H20F 0.9900 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA C20 H20B O2 2_556 0.99 2.45 3.332(7) 148.5 C20A H20C O2A 2 0.99 2.60 3.567(10) 164.5 C20B H20F O2A 2 0.99 2.26 3.19(3) 156.3 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 C9 N1 C12 C1 -151.7(5) C8 N1 C12 C1 36.5(6) C9 N1 C12 C11 -30.5(7) C8 N1 C12 C11 157.7(4) C11 N2 C13 O2 178.1(5) C10 N2 C13 O2 2.0(8) C11 N2 C13 C14 -3.3(8) C10 N2 C13 C14 -179.4(5) C12 N1 C9 O1 -173.6(5) C8 N1 C9 O1 -2.2(9) C12 N1 C9 C10 8.5(8) C8 N1 C9 C10 179.9(5) C3 C2 C1 C6 2.1(8) C3 C2 C1 C12 -179.0(5) N1 C12 C1 C6 -2.5(7) C11 C12 C1 C6 -122.8(5) N1 C12 C1 C2 178.7(4) C11 C12 C1 C2 58.4(6) C13 N2 C11 C12 123.1(5) C10 N2 C11 C12 -60.6(6) N1 C12 C11 N2 55.0(5) C1 C12 C11 N2 177.3(4) C13 N2 C10 C9 -146.1(5) C11 N2 C10 C9 37.3(7) O1 C9 C10 N2 171.7(5) N1 C9 C10 N2 -10.4(7) O2 C13 C14 C15 -20.1(7) N2 C13 C14 C15 161.4(5) O2 C13 C14 C19 101.9(6) N2 C13 C14 C19 -76.7(6) C18 C19 C14 C13 176.5(4) C18 C19 C14 C15 -60.6(6) C13 C14 C15 C16 -178.4(4) C19 C14 C15 C16 58.6(6) C17 C16 C15 C14 -54.5(6) C20 O3 C17 C18 158.3(5) C20 O3 C17 C16 -79.2(6) C15 C16 C17 O3 -67.5(6) C15 C16 C17 C18 51.9(7) C2 C1 C6 C5 -3.4(8) C12 C1 C6 C5 177.8(5) C2 C1 C6 C7 174.3(5) C12 C1 C6 C7 -4.5(8) C8 C7 C6 C5 156.6(5) C8 C7 C6 C1 -21.0(7) O3 C17 C18 C19 68.3(6) C16 C17 C18 C19 -53.6(6) C14 C19 C18 C17 58.2(6) C9 N1 C8 C7 124.8(5) C12 N1 C8 C7 -63.1(6) C6 C7 C8 N1 52.4(6) C1 C6 C5 C4 3.5(8) C7 C6 C5 C4 -174.2(5) C23 C22 C21 C26 -2.3(9) C23 C22 C21 C20 173.4(6) C1 C2 C3 C4 -0.8(8) C21 C22 C23 C24 0.7(10) C17 O3 C20 C21 173.5(5) C26 C21 C20 O3 -9.0(9) C22 C21 C20 O3 175.5(5) C22 C21 C26 C25 2.0(9) C20 C21 C26 C25 -173.4(6) C21 C26 C25 C24 0.0(9) C2 C3 C4 C5 0.8(8) C6 C5 C4 C3 -2.2(9) C26 C25 C24 C23 -1.6(10) C22 C23 C24 C25 1.3(10) C14A C15A C16A C17A -54.9(7) C10A N2A C13A O2A 3.7(8) C11A N2A C13A O2A 177.6(5) C10A N2A C13A C14A -179.0(5) C11A N2A C13A C14A -5.1(8) C13A N2A C10A C9A -147.8(5) C11A N2A C10A C9A 37.5(7) C13A N2A C11A C12A 126.6(5) C10A N2A C11A C12A -59.2(6) C8A N1A C9A O1A -1.6(8) C12A N1A C9A O1A -173.9(5) C8A N1A C9A C10A 179.6(5) C12A N1A C9A C10A 7.3(8) N2A C10A C9A O1A 170.6(5) N2A C10A C9A N1A -10.6(8) C9A N1A C12A C11A -28.3(7) C8A N1A C12A C11A 159.1(5) C9A N1A C12A C1A -151.0(5) C8A N1A C12A C1A 36.4(6) N2A C11A C12A N1A 52.6(5) N2A C11A C12A C1A 175.8(4) C6A C1A C12A N1A -1.7(7) C2A C1A C12A N1A 178.5(4) C6A C1A C12A C11A -124.2(5) C2A C1A C12A C11A 56.0(6) O2A C13A C14A C15A -24.5(8) N2A C13A C14A C15A 158.3(5) O2A C13A C14A C19A 97.9(7) N2A C13A C14A C19A -79.2(7) C16A C15A C14A C13A 177.6(5) C16A C15A C14A C19A 55.0(7) C13A C14A C19A C18A -177.2(5) C15A C14A C19A C18A -55.2(7) C2A C1A C6A C5A -1.2(8) C12A C1A C6A C5A 179.0(5) C2A C1A C6A C7A 174.3(5) C12A C1A C6A C7A -5.5(8) C6A C1A C2A C3A 0.3(8) C12A C1A C2A C3A -179.9(5) C1A C6A C5A C4A 1.1(9) C7A C6A C5A C4A -174.4(5) C6A C5A C4A C3A -0.2(9) C9A N1A C8A C7A 124.0(5) C12A N1A C8A C7A -63.2(6) C5A C6A C7A C8A 155.6(5) C1A C6A C7A C8A -19.8(7) N1A C8A C7A C6A 51.7(6) C14A C19A C18A C17A 57.1(7) C19A C18A C17A O3B 76.0(9) C19A C18A C17A O3A 58.9(7) C19A C18A C17A C16A -56.7(7) C15A C16A C17A O3B -51.0(13) C15A C16A C17A O3A -69.6(6) C15A C16A C17A C18A 54.8(7) C1A C2A C3A C4A 0.6(8) C5A C4A C3A C2A -0.7(8) C22A C21A C26A C25A -3.8(19) C20A C21A C26A C25A 175.5(9) C22A C21A C26A C21B 96(15) C20A C21A C26A C21B -85(14) C22A C23A C24A C25A -1.1(11) C23A C24A C25A C26A 0.6(10) C21A C26A C25A C24A 1.9(13) C21B C26A C25A C24A -6(3) C24A C23A C22A C21B 7(3) C24A C23A C22A C21A -0.6(13) C26A C21A C22A C23A 3.1(19) C20A C21A C22A C23A -176.2(10) C26A C21A C22A C21B -113(17) C20A C21A C22A C21B 68(15) O3B C17A O3A C20A 37.7(15) C18A C17A O3A C20A 70.7(8) C16A C17A O3A C20A -169.1(6) C17A O3A C20A C21A 172.9(6) C26A C21A C20A O3A 88.9(14) C22A C21A C20A O3A -91.8(14) O3A C17A O3B C20B -50.1(17) C18A C17A O3B C20B 159.1(16) C16A C17A O3B C20B -85.4(18) C17A O3B C20B C21B 164(3) C23A C22A C21B C26A -12(6) C21A C22A C21B C26A 56(12) C23A C22A C21B C20B 166.3(18) C21A C22A C21B C20B -126(19) C21A C26A C21B C22A -73(12) C25A C26A C21B C22A 11(6) C21A C26A C21B C20B 11E1(2) C25A C26A C21B C20B -165(7) O3B C20B C21B C22A 179(3) O3B C20B C21B C26A -4(10) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139086248