#------------------------------------------------------------------------------ #$Date: 2019-06-13 12:51:24 +0300 (Thu, 13 Jun 2019) $ #$Revision: 215935 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/14/1551404.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_1551404 loop_ _publ_author_name 'Meghan B. Ward' 'Andreas Scheitler' 'Meng Yu' 'Laura Senft' 'Annika S. Zillmann' 'John D. Gorden' 'Dean D. Schwartz' 'Ivana Ivanovic-Burmazovic' 'Christian R. Goldsmith' _publ_section_title ; Superoxide dismutase activity enabled by a redox-active ligand rather than metal ; _journal_name_full 'Nature Chemistry' _journal_page_first 1207 _journal_page_last 1212 _journal_paper_doi 10.1038/s41557-018-0137-1 _journal_volume 10 _journal_year 2018 _chemical_absolute_configuration unk _chemical_formula_moiety 'C29 H32 N6 O2 Zn, 2(C F3 O3 S), H2 O' _chemical_formula_sum 'C31 H34 F6 N6 O9 S2 Zn' _chemical_formula_weight 878.17 _space_group_crystal_system orthorhombic _space_group_IT_number 29 _space_group_name_Hall 'P 2c -2ac' _space_group_name_H-M_alt 'P c a 21' _symmetry_Int_Tables_number 29 _atom_sites_solution_primary iterative _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 16.6985(16) _cell_length_b 12.4092(12) _cell_length_c 17.7201(17) _cell_measurement_reflns_used 7317 _cell_measurement_temperature 180.45 _cell_measurement_theta_max 27.910 _cell_measurement_theta_min 2.345 _cell_volume 3671.9(6) _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine (Bourhis et al., 2015)' _computing_structure_solution 'olex2.solve (Bourhis et al., 2015)' _diffrn_ambient_temperature 180.45 _diffrn_measured_fraction_theta_full 0.9989 _diffrn_measured_fraction_theta_max 0.9940 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0515 _diffrn_reflns_av_unetI/netI 0.0633 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 30327 _diffrn_reflns_theta_full 26.0000 _diffrn_reflns_theta_max 27.94 _diffrn_reflns_theta_min 1.64 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.874 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6442 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1021 before and 0.0622 after correction. The Ratio of minimum to maximum transmission is 0.8640. The \l/2 correction factor is 0.00150. ; _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.5884 _exptl_crystal_description irregular _exptl_crystal_F_000 1803.3587 _exptl_crystal_preparation 'Layering of ether into a concencentrated solution of acetonitrile at room temperature.' _exptl_crystal_recrystallization_method 'Layering of ether into a concencentrated solution of acetonitrile at room temperature.' _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.6193 _refine_diff_density_min -0.5503 _refine_diff_density_rms 0.0964 _refine_ls_abs_structure_details 'Flack, H. D. (1983). Acta Cryst. A39, 876-881.' _refine_ls_abs_structure_Flack 0.42(4) _refine_ls_d_res_high 0.7583 _refine_ls_d_res_low 12.4092 _refine_ls_goodness_of_fit_ref 1.0592 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_constraints 59 _refine_ls_number_parameters 501 _refine_ls_number_reflns 8769 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.0592 _refine_ls_R_factor_all 0.0715 _refine_ls_R_factor_gt 0.0591 _refine_ls_shift/su_max 0.0003 _refine_ls_shift/su_mean 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0235P)^2^+9.4509P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1128 _refine_ls_wR_factor_ref 0.1226 _reflns_Friedel_coverage 0.990 _reflns_limit_h_max 22 _reflns_limit_h_min -21 _reflns_limit_k_max 16 _reflns_limit_k_min -16 _reflns_limit_l_max 23 _reflns_limit_l_min -23 _reflns_number_gt 7615 _reflns_number_total 8769 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL CELL 0.71073 16.6985 12.4092 17.7201 90 90 90 ZERR 4 0.0016 0.0012 0.0017 0 0 0 LATT -1 SYMM -X,-Y,0.5+Z SYMM 0.5-X,+Y,0.5+Z SYMM 0.5+X,-Y,+Z SFAC C H F N O S Zn UNIT 124 136 24 24 36 8 4 L.S. 4 PLAN 20 TEMP -92.7 FMAP 2 MORE -1 BOND $H ACTA 52 CONF WGHT 0.023479 9.45087 FVAR 0.0924 REM REM REM Zn1 7 0.35128 0.68834 0.53963 11.00000 0.01811 0.01757 0.01825 = -0.00126 0.00040 0.00120 S2 6 0.54057 0.19007 0.55780 11.00000 0.02797 0.03014 0.04069 = 0.00371 0.00227 0.00312 F5 3 0.42698 0.04787 0.57791 11.00000 0.06604 0.03435 0.19886 = 0.03342 -0.00445 -0.01721 F6 3 0.38832 0.19348 0.52493 11.00000 0.03849 0.07208 0.18485 = 0.04747 -0.02882 -0.01041 F4 3 0.41368 0.19181 0.64262 11.00000 0.08544 0.09263 0.14313 = 0.02648 0.07875 0.01814 O1 5 0.21227 0.34920 0.43061 11.00000 0.02835 0.01949 0.04024 = 0.00070 -0.00787 -0.00053 AFIX 147 H1 2 0.20858 0.28478 0.41648 11.00000 -1.50000 AFIX 0 O6 5 0.53819 0.30525 0.55830 11.00000 0.04410 0.02697 0.10179 = 0.01082 0.00379 -0.00339 O7 5 0.55623 0.14373 0.48418 11.00000 0.06512 0.08581 0.03760 = -0.00704 -0.00210 0.02806 O8 5 0.58402 0.13995 0.61775 11.00000 0.04726 0.05956 0.03450 = 0.00465 -0.00076 0.01467 O2 5 -0.01414 0.59973 0.28423 11.00000 0.02596 0.03547 0.04460 = 0.00126 -0.01642 0.00310 AFIX 147 H2 2 -0.01463 0.66260 0.30179 11.00000 -1.50000 AFIX 0 n3 4 0.28811 0.60429 0.62786 11.00000 0.02229 0.02213 0.01686 = -0.00012 -0.00117 0.00143 n2 4 0.41425 0.53381 0.54073 11.00000 0.01456 0.01810 0.01731 = -0.00033 0.00054 0.00043 n5 4 0.40141 0.77419 0.43997 11.00000 0.02110 0.01879 0.01833 = 0.00255 0.00115 -0.00404 n4 4 0.28973 0.61225 0.44321 11.00000 0.01490 0.02058 0.01600 = 0.00166 -0.00158 -0.00159 N24 4 0.28113 0.82888 0.55322 11.00000 0.03012 0.02660 0.03472 = -0.00230 0.00761 0.00830 n1 4 0.46004 0.72566 0.59586 11.00000 0.02370 0.02048 0.02352 = -0.00002 -0.00206 -0.00470 c1 1 0.47631 0.81137 0.63936 11.00000 0.03886 0.02976 0.02112 = 0.00012 -0.00467 0.00082 AFIX 43 H1a 2 0.43323 0.85538 0.65597 11.00000 -1.20000 AFIX 0 c14 1 0.34567 0.52535 0.41753 11.00000 0.02211 0.01864 0.01600 = -0.00262 0.00066 0.00113 AFIX 23 H14a 2 0.31682 0.47599 0.38307 11.00000 -1.20000 H14b 2 0.39043 0.55821 0.38903 11.00000 -1.20000 AFIX 0 c22 1 0.15615 0.52159 0.40632 11.00000 0.01687 0.01924 0.02098 = -0.00372 -0.00006 -0.00304 c25 1 0.04631 0.43011 0.30703 11.00000 0.01691 0.03216 0.02600 = -0.00756 0.00237 -0.00689 AFIX 43 H25 2 0.00896 0.39839 0.27323 11.00000 -1.20000 AFIX 0 c24 1 0.10273 0.36575 0.34251 11.00000 0.01712 0.02776 0.02668 = -0.00335 0.00039 -0.00519 AFIX 43 H24 2 0.10389 0.29049 0.33273 11.00000 -1.20000 AFIX 0 c23 1 0.15755 0.41074 0.39226 11.00000 0.01615 0.02299 0.02193 = -0.00013 0.00087 0.00015 c13 1 0.37909 0.46144 0.48326 11.00000 0.02171 0.01112 0.02498 = -0.00324 -0.00118 0.00223 AFIX 23 H13a 2 0.42068 0.41114 0.46470 11.00000 -1.20000 H13b 2 0.33574 0.41827 0.50646 11.00000 -1.20000 AFIX 0 c28 1 0.25158 0.91077 0.54923 11.00000 0.02665 0.02925 0.02656 = -0.00122 0.00383 0.00205 c6 1 0.49805 0.56354 0.52682 11.00000 0.01503 0.02422 0.01909 = 0.00225 0.00173 0.00173 AFIX 23 H6a 2 0.53348 0.50248 0.54020 11.00000 -1.20000 H6b 2 0.50569 0.57987 0.47261 11.00000 -1.20000 AFIX 0 c4 1 0.59904 0.68360 0.59240 11.00000 0.02145 0.03385 0.03199 = 0.00607 -0.00623 -0.00178 AFIX 43 H4 2 0.64127 0.63851 0.57527 11.00000 -1.20000 AFIX 0 c26 1 0.04365 0.54037 0.32022 11.00000 0.01704 0.02825 0.02477 = 0.00475 -0.00154 -0.00254 c21 1 0.20906 0.57115 0.46637 11.00000 0.01704 0.02100 0.01839 = -0.00119 0.00317 -0.00051 AFIX 23 H21a 2 0.21721 0.51655 0.50637 11.00000 -1.20000 H21b 2 0.17929 0.63183 0.48938 11.00000 -1.20000 AFIX 0 c11 1 0.17042 0.55740 0.69709 11.00000 0.02352 0.04490 0.02444 = -0.00533 0.01093 -0.00325 AFIX 43 H11 2 0.11840 0.57627 0.71431 11.00000 -1.20000 AFIX 0 c7 1 0.40402 0.48919 0.61790 11.00000 0.02152 0.02328 0.02066 = 0.00341 0.00081 -0.00133 AFIX 23 H7a 2 0.41507 0.41081 0.61721 11.00000 -1.20000 H7b 2 0.44289 0.52367 0.65248 11.00000 -1.20000 AFIX 0 c19 1 0.49055 0.89073 0.37196 11.00000 0.02747 0.02730 0.03652 = 0.00758 0.00429 -0.00581 AFIX 43 H19 2 0.53562 0.93745 0.37258 11.00000 -1.20000 AFIX 0 c17 1 0.38168 0.80706 0.30846 11.00000 0.02923 0.02791 0.01585 = 0.00394 -0.00069 0.00410 AFIX 43 H17 2 0.35172 0.79399 0.26381 11.00000 -1.20000 AFIX 0 c8 1 0.32036 0.50845 0.64628 11.00000 0.02057 0.02455 0.01604 = 0.00280 -0.00327 -0.00467 c31 1 0.43704 0.15236 0.57609 11.00000 0.03252 0.02975 0.10486 = 0.02214 0.00683 0.00222 c16 1 0.35850 0.75973 0.37650 11.00000 0.02240 0.01708 0.02398 = 0.00089 0.00324 0.00445 c27 1 0.09878 0.58481 0.37065 11.00000 0.01838 0.02257 0.02782 = -0.00036 0.00175 -0.00208 AFIX 43 H27 2 0.09705 0.65994 0.38080 11.00000 -1.20000 AFIX 0 c12 1 0.21401 0.62817 0.65294 11.00000 0.02532 0.03316 0.02251 = -0.00630 0.00498 0.00237 AFIX 43 H12 2 0.19102 0.69567 0.63990 11.00000 -1.20000 AFIX 0 c18 1 0.44794 0.87259 0.30624 11.00000 0.03265 0.02795 0.03082 = 0.00680 0.00625 0.00586 AFIX 43 H18 2 0.46427 0.90501 0.26019 11.00000 -1.20000 AFIX 0 c2 1 0.55266 0.83794 0.66079 11.00000 0.04959 0.02920 0.03325 = 0.00050 -0.01158 -0.01249 AFIX 43 H2a 2 0.56256 0.89931 0.69145 11.00000 -1.20000 AFIX 0 c5 1 0.51991 0.66102 0.57358 11.00000 0.02289 0.02818 0.01713 = 0.00501 -0.00181 -0.00249 c29 1 0.21595 1.01673 0.54359 11.00000 0.04557 0.02600 0.07151 = 0.00824 0.00539 0.01098 AFIX 137 H29a 2 0.21751 1.04093 0.49097 11.00000 -1.50000 H29b 2 0.16022 1.01362 0.56079 11.00000 -1.50000 H29c 2 0.24598 1.06741 0.57519 11.00000 -1.50000 AFIX 0 c15 1 0.28235 0.69512 0.38386 11.00000 0.02022 0.02352 0.01902 = 0.00360 -0.00275 0.00013 AFIX 23 H15a 2 0.27017 0.65992 0.33505 11.00000 -1.20000 H15b 2 0.23742 0.74405 0.39628 11.00000 -1.20000 AFIX 0 c9 1 0.27981 0.43392 0.69015 11.00000 0.03297 0.02928 0.01804 = 0.00211 0.00061 -0.00696 AFIX 43 H9 2 0.30382 0.36678 0.70248 11.00000 -1.20000 AFIX 0 c3 1 0.61502 0.77299 0.63656 11.00000 0.03252 0.03759 0.03912 = 0.00839 -0.01527 -0.01355 AFIX 43 H3 2 0.66860 0.78977 0.65023 11.00000 -1.20000 AFIX 0 c20 1 0.46537 0.83855 0.43682 11.00000 0.02158 0.02848 0.03138 = 0.00420 -0.00213 -0.00642 AFIX 43 H20 2 0.49539 0.84919 0.48174 11.00000 -1.20000 AFIX 0 c10 1 0.20346 0.45901 0.71581 11.00000 0.03355 0.04232 0.02256 = -0.00615 0.00483 -0.01594 AFIX 43 H10 2 0.17437 0.40911 0.74583 11.00000 -1.20000 AFIX 0 S1 6 0.75073 0.88774 0.31180 11.00000 0.03171 0.02598 0.05654 = -0.00695 0.00898 -0.00341 F3 3 0.62517 0.99070 0.26123 11.00000 0.03887 0.07219 0.07050 = 0.01688 -0.01533 -0.01083 F2 3 0.73724 1.05382 0.22195 11.00000 0.07347 0.08927 0.05360 = 0.03535 0.00449 -0.03024 F1 3 0.69950 1.08315 0.33482 11.00000 0.07661 0.02777 0.07765 = -0.00963 -0.00126 0.00570 O5 5 0.70698 0.86046 0.37940 11.00000 0.05828 0.02915 0.04432 = 0.00726 0.00277 0.00321 O3 5 0.83171 0.92148 0.32348 11.00000 0.03366 0.04503 0.12992 = 0.01158 -0.01221 -0.00336 O4 5 0.73785 0.81467 0.24981 11.00000 0.07734 0.04790 0.08431 = -0.03947 0.03518 -0.01620 c30 1 0.70047 1.01045 0.28105 11.00000 0.03801 0.04191 0.03991 = 0.00755 -0.00210 -0.01183 AFIX 6 O1w 5 0.47707 0.19943 0.34531 11.00000 0.06323 0.06391 0.05652 = 0.01861 -0.02999 -0.02983 H1wa 2 0.42770 0.17717 0.34357 11.00000 -1.50000 H1wb 2 0.49733 0.18464 0.38935 11.00000 -1.50000 AFIX 0 Q1 1 0.35000 0.68889 0.53333 11.00000 0.06000 0.620 Q4 1 0.33333 0.80000 0.55000 11.00000 0.06000 0.530 Q8 1 0.45000 0.06667 0.53333 11.00000 0.06000 0.450 Q9 1 0.35000 0.57778 0.53333 11.00000 0.06000 0.450 Q10 1 0.76667 0.91111 0.36667 11.00000 0.06000 0.450 HKLF 4 END REM The information below was added by Olex2. REM REM R1 = 0.0591 for 7615 Fo > 4sig(Fo) and 0.0715 for all 8769 data REM 501 parameters refined using 0 restraints REM Highest difference peak 0.6193, deepest hole -0.5503 REM Mean Shift 0.0000, Max Shift 0.0003. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0715 REM R1_gt = 0.0591 REM wR_ref = 0.1226 REM GOOF = 1.0592 REM Shift_max = 0.0003 REM Shift_mean = 0.0000 REM Reflections_all = 8769 REM Reflections_gt = 7615 REM Parameters = 501 REM Hole = -0.5503 REM Peak = 0.6193 REM Flack = 0.42(4) ; _cod_data_source_file 41557_2018_137_MOESM26_ESM.cif _cod_data_source_block Goldsmith070715_0ma _cod_original_sg_symbol_Hall ' P 2c -2ac' _cod_database_code 1551404 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups, All O(H,H) groups 2.a Free rotating group: O1w(H1wa,H1wb) 2.b Secondary CH2 refined with riding coordinates: c14(H14a,H14b), c13(H13a,H13b), c6(H6a,H6b), c21(H21a,H21b), c7(H7a,H7b), c15(H15a,H15b) 2.c Aromatic/amide H refined with riding coordinates: c1(H1a), c25(H25), c24(H24), c4(H4), c11(H11), c19(H19), c17(H17), c27(H27), c12(H12), c18(H18), c2(H2a), c9(H9), c3(H3), c20(H20), c10(H10) 2.d Idealised Me refined as rotating group: c29(H29a,H29b,H29c) 2.e Idealised tetrahedral OH refined as rotating group: O1(H1), O2(H2) ; _olex2_exptl_crystal_mounting_method 'Room temperature using Paratone-N directly onto quartz pin.' _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -x+1/2,y,z+1/2 4 x+1/2,-y,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_refinement_flags_posn Zn1 Zn 0.35128(3) 0.68834(4) 0.53963(3) 0.01798(10) Uani 1.000000 . S2 S 0.54057(7) 0.19007(11) 0.55780(7) 0.0329(3) Uani 1.000000 . F5 F 0.4270(3) 0.0479(3) 0.5779(3) 0.100(2) Uani 1.000000 . F6 F 0.3883(2) 0.1935(4) 0.5249(3) 0.098(2) Uani 1.000000 . F4 F 0.4137(3) 0.1918(4) 0.6426(3) 0.107(2) Uani 1.000000 . O1 O 0.2123(2) 0.3492(3) 0.4306(2) 0.0294(8) Uani 1.000000 . H1 H 0.209(2) 0.2848(9) 0.416(2) 0.0440(12) Uiso 1.000000 GR O6 O 0.5382(2) 0.3053(3) 0.5583(3) 0.0576(14) Uani 1.000000 . O7 O 0.5562(3) 0.1437(5) 0.4842(2) 0.0628(15) Uani 1.000000 . O8 O 0.5840(3) 0.1399(4) 0.6177(2) 0.0471(11) Uani 1.000000 . O2 O -0.0141(2) 0.5997(3) 0.2842(2) 0.0353(9) Uani 1.000000 . H2 H -0.015(3) 0.6626(16) 0.302(3) 0.0530(14) Uiso 1.000000 GR n3 N 0.2881(2) 0.6043(3) 0.6279(2) 0.0204(8) Uani 1.000000 . n2 N 0.41425(18) 0.5338(2) 0.5407(2) 0.0167(6) Uani 1.000000 . n5 N 0.4014(2) 0.7742(3) 0.4400(2) 0.0194(8) Uani 1.000000 . n4 N 0.2897(2) 0.6122(3) 0.4432(2) 0.0172(8) Uani 1.000000 . N24 N 0.2811(2) 0.8289(3) 0.5532(2) 0.0305(10) Uani 1.000000 . n1 N 0.4600(2) 0.7257(3) 0.5959(2) 0.0226(8) Uani 1.000000 . c1 C 0.4763(3) 0.8114(4) 0.6394(3) 0.0299(12) Uani 1.000000 . H1a H 0.4332(3) 0.8554(4) 0.6560(3) 0.0359(14) Uiso 1.000000 R c14 C 0.3457(3) 0.5254(4) 0.4175(2) 0.0189(9) Uani 1.000000 . H14a H 0.3168(3) 0.4760(4) 0.3831(2) 0.0227(11) Uiso 1.000000 R H14b H 0.3904(3) 0.5582(4) 0.3890(2) 0.0227(11) Uiso 1.000000 R c22 C 0.1562(3) 0.5216(4) 0.4063(2) 0.0190(9) Uani 1.000000 . c25 C 0.0463(3) 0.4301(4) 0.3070(3) 0.0250(10) Uani 1.000000 . H25 H 0.0090(3) 0.3984(4) 0.2732(3) 0.0300(12) Uiso 1.000000 R c24 C 0.1027(3) 0.3657(4) 0.3425(3) 0.0239(10) Uani 1.000000 . H24 H 0.1039(3) 0.2905(4) 0.3327(3) 0.0286(11) Uiso 1.000000 R c23 C 0.1575(3) 0.4107(4) 0.3923(2) 0.0204(9) Uani 1.000000 . c13 C 0.3791(3) 0.4614(3) 0.4833(3) 0.0193(9) Uani 1.000000 . H13a H 0.4207(3) 0.4111(3) 0.4647(3) 0.0231(11) Uiso 1.000000 R H13b H 0.3357(3) 0.4183(3) 0.5065(3) 0.0231(11) Uiso 1.000000 R c28 C 0.2516(3) 0.9108(4) 0.5492(3) 0.0275(10) Uani 1.000000 . c6 C 0.4981(2) 0.5635(4) 0.5268(2) 0.0194(9) Uani 1.000000 . H6a H 0.5335(2) 0.5025(4) 0.5402(2) 0.0233(11) Uiso 1.000000 R H6b H 0.5057(2) 0.5799(4) 0.4726(2) 0.0233(11) Uiso 1.000000 R c4 C 0.5990(3) 0.6836(4) 0.5924(3) 0.0291(11) Uani 1.000000 . H4 H 0.6413(3) 0.6385(4) 0.5753(3) 0.0349(13) Uiso 1.000000 R c26 C 0.0436(3) 0.5404(4) 0.3202(3) 0.0234(10) Uani 1.000000 . c21 C 0.2091(2) 0.5712(4) 0.4664(2) 0.0188(9) Uani 1.000000 . H21a H 0.2172(2) 0.5166(4) 0.5064(2) 0.0226(10) Uiso 1.000000 R H21b H 0.1793(2) 0.6318(4) 0.4894(2) 0.0226(10) Uiso 1.000000 R c11 C 0.1704(3) 0.5574(5) 0.6971(3) 0.0310(12) Uani 1.000000 . H11 H 0.1184(3) 0.5763(5) 0.7143(3) 0.0371(14) Uiso 1.000000 R c7 C 0.4040(3) 0.4892(4) 0.6179(2) 0.0218(9) Uani 1.000000 . H7a H 0.4151(3) 0.4108(4) 0.6172(2) 0.0262(11) Uiso 1.000000 R H7b H 0.4429(3) 0.5237(4) 0.6525(2) 0.0262(11) Uiso 1.000000 R c19 C 0.4906(3) 0.8907(4) 0.3720(3) 0.0304(11) Uani 1.000000 . H19 H 0.5356(3) 0.9375(4) 0.3726(3) 0.0365(13) Uiso 1.000000 R c17 C 0.3817(3) 0.8071(4) 0.3085(3) 0.0243(10) Uani 1.000000 . H17 H 0.3517(3) 0.7940(4) 0.2638(3) 0.0292(11) Uiso 1.000000 R c8 C 0.3204(3) 0.5084(4) 0.6463(2) 0.0204(9) Uani 1.000000 . c31 C 0.4370(4) 0.1524(5) 0.5761(5) 0.056(2) Uani 1.000000 . c16 C 0.3585(3) 0.7597(4) 0.3765(3) 0.0212(9) Uani 1.000000 . c27 C 0.0988(3) 0.5848(4) 0.3706(3) 0.0229(9) Uani 1.000000 . H27 H 0.0971(3) 0.6599(4) 0.3808(3) 0.0275(11) Uiso 1.000000 R c12 C 0.2140(3) 0.6282(4) 0.6529(3) 0.0270(11) Uani 1.000000 . H12 H 0.1910(3) 0.6957(4) 0.6399(3) 0.0324(13) Uiso 1.000000 R c18 C 0.4479(3) 0.8726(4) 0.3062(3) 0.0305(11) Uani 1.000000 . H18 H 0.4643(3) 0.9050(4) 0.2602(3) 0.0366(13) Uiso 1.000000 R c2 C 0.5527(4) 0.8379(5) 0.6608(3) 0.0373(13) Uani 1.000000 . H2a H 0.5626(4) 0.8993(5) 0.6915(3) 0.0448(16) Uiso 1.000000 R c5 C 0.5199(3) 0.6610(4) 0.5736(2) 0.0227(9) Uani 1.000000 . c29 C 0.2159(3) 1.0167(4) 0.5436(5) 0.0477(15) Uani 1.000000 . H29a H 0.218(2) 1.0409(14) 0.4910(6) 0.072(2) Uiso 1.000000 GR H29b H 0.1602(8) 1.0136(8) 0.561(2) 0.072(2) Uiso 1.000000 GR H29c H 0.2460(15) 1.0674(8) 0.5752(18) 0.072(2) Uiso 1.000000 GR c15 C 0.2824(3) 0.6951(4) 0.3839(2) 0.0209(9) Uani 1.000000 . H15a H 0.2702(3) 0.6599(4) 0.3351(2) 0.0251(11) Uiso 1.000000 R H15b H 0.2374(3) 0.7440(4) 0.3963(2) 0.0251(11) Uiso 1.000000 R c9 C 0.2798(3) 0.4339(4) 0.6901(3) 0.0268(10) Uani 1.000000 . H9 H 0.3038(3) 0.3668(4) 0.7025(3) 0.0321(12) Uiso 1.000000 R c3 C 0.6150(3) 0.7730(5) 0.6366(3) 0.0364(13) Uani 1.000000 . H3 H 0.6686(3) 0.7898(5) 0.6502(3) 0.0437(15) Uiso 1.000000 R c20 C 0.4654(3) 0.8386(4) 0.4368(3) 0.0271(11) Uani 1.000000 . H20 H 0.4954(3) 0.8492(4) 0.4817(3) 0.0326(13) Uiso 1.000000 R c10 C 0.2035(3) 0.4590(5) 0.7158(3) 0.0328(12) Uani 1.000000 . H10 H 0.1744(3) 0.4091(5) 0.7458(3) 0.0394(14) Uiso 1.000000 R S1 S 0.75073(9) 0.88774(11) 0.31180(8) 0.0381(3) Uani 1.000000 . F3 F 0.6252(2) 0.9907(4) 0.2612(2) 0.0605(11) Uani 1.000000 . F2 F 0.7372(3) 1.0538(4) 0.2220(2) 0.0721(13) Uani 1.000000 . F1 F 0.6995(3) 1.0831(3) 0.3348(2) 0.0607(11) Uani 1.000000 . O5 O 0.7070(2) 0.8605(3) 0.3794(2) 0.0439(10) Uani 1.000000 . O3 O 0.8317(3) 0.9215(4) 0.3235(3) 0.0695(17) Uani 1.000000 . O4 O 0.7379(3) 0.8147(4) 0.2498(3) 0.0698(16) Uani 1.000000 . c30 C 0.7005(3) 1.0104(5) 0.2811(3) 0.0399(14) Uani 1.000000 . O1w O 0.4771(3) 0.1994(4) 0.3453(3) 0.0612(14) Uani 1.000000 . H1wa H 0.4277(17) 0.177(7) 0.344(4) 0.092(2) Uiso 1.000000 G H1wb H 0.497(4) 0.185(7) 0.389(2) 0.092(2) Uiso 1.000000 G 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 Zn1 0.0181(2) 0.0176(2) 0.0183(2) 0.00120(19) 0.0004(2) -0.0013(2) S2 0.0280(6) 0.0301(6) 0.0407(9) 0.0031(5) 0.0023(5) 0.0037(6) F5 0.066(3) 0.034(2) 0.199(7) -0.017(2) -0.004(3) 0.033(3) F6 0.0385(19) 0.072(3) 0.185(6) -0.010(2) -0.029(3) 0.047(4) F4 0.085(4) 0.093(4) 0.143(5) 0.018(3) 0.079(4) 0.026(4) O1 0.0283(17) 0.0195(17) 0.040(2) -0.0005(15) -0.0079(16) 0.0007(16) O6 0.044(2) 0.0270(19) 0.102(5) -0.0034(18) 0.004(3) 0.011(2) O7 0.065(3) 0.086(4) 0.038(2) 0.028(3) -0.002(2) -0.007(3) O8 0.047(3) 0.060(3) 0.035(2) 0.015(2) -0.0008(19) 0.005(2) O2 0.0260(18) 0.035(2) 0.045(2) 0.0031(17) -0.0164(16) 0.0013(18) n3 0.0223(19) 0.022(2) 0.0169(19) 0.0014(17) -0.0012(15) -0.0001(16) n2 0.0146(14) 0.0181(16) 0.0173(15) 0.0004(12) 0.0005(16) -0.0003(18) n5 0.0211(18) 0.0188(19) 0.0183(18) -0.0040(16) 0.0011(15) 0.0025(15) n4 0.0149(17) 0.021(2) 0.0160(18) -0.0016(16) -0.0016(14) 0.0017(15) N24 0.0301(19) 0.027(2) 0.035(3) 0.0083(17) 0.0076(18) -0.0023(19) n1 0.0237(19) 0.0205(19) 0.0235(19) -0.0047(16) -0.0021(16) -0.0000(16) c1 0.039(3) 0.030(3) 0.021(2) 0.001(2) -0.005(2) 0.000(2) c14 0.022(2) 0.019(2) 0.016(2) 0.0011(19) 0.0007(17) -0.0026(17) c22 0.017(2) 0.019(2) 0.021(2) -0.0030(18) -0.0001(16) -0.0037(18) c25 0.017(2) 0.032(3) 0.026(2) -0.0069(19) 0.0024(19) -0.008(2) c24 0.017(2) 0.028(2) 0.027(2) -0.0052(19) 0.0004(18) -0.003(2) c23 0.016(2) 0.023(2) 0.022(2) 0.0001(18) 0.0009(17) -0.0001(18) c13 0.022(2) 0.0111(19) 0.025(2) 0.0022(17) -0.0012(18) -0.0032(17) c28 0.027(2) 0.029(2) 0.027(3) 0.0020(19) 0.004(2) -0.001(2) c6 0.0150(18) 0.024(2) 0.019(2) 0.0017(16) 0.0017(15) 0.0023(17) c4 0.021(2) 0.034(3) 0.032(3) -0.002(2) -0.006(2) 0.006(2) c26 0.017(2) 0.028(2) 0.025(2) -0.0025(19) -0.0015(18) 0.005(2) c21 0.0170(19) 0.021(2) 0.018(2) -0.0005(17) 0.0032(16) -0.0012(17) c11 0.024(2) 0.045(3) 0.024(3) -0.003(2) 0.011(2) -0.005(2) c7 0.022(2) 0.023(2) 0.021(2) -0.0013(19) 0.0008(18) 0.0034(19) c19 0.027(2) 0.027(3) 0.037(3) -0.006(2) 0.004(2) 0.008(2) c17 0.029(2) 0.028(2) 0.016(2) 0.004(2) -0.0007(18) 0.004(2) c8 0.021(2) 0.025(2) 0.016(2) -0.0047(19) -0.0033(17) 0.0028(18) c31 0.033(3) 0.030(3) 0.105(6) 0.002(3) 0.007(3) 0.022(4) c16 0.022(2) 0.017(2) 0.024(2) 0.0045(18) 0.0032(18) 0.0009(18) c27 0.018(2) 0.023(2) 0.028(2) -0.0021(18) 0.0018(18) -0.0004(19) c12 0.025(2) 0.033(3) 0.023(2) 0.002(2) 0.0050(19) -0.006(2) c18 0.033(3) 0.028(3) 0.031(3) 0.006(2) 0.006(2) 0.007(2) c2 0.050(3) 0.029(3) 0.033(3) -0.012(3) -0.012(3) 0.000(2) c5 0.023(2) 0.028(2) 0.017(2) -0.0025(19) -0.0018(17) 0.0050(19) c29 0.046(3) 0.026(3) 0.072(4) 0.011(2) 0.005(4) 0.008(4) c15 0.020(2) 0.024(2) 0.019(2) 0.0001(18) -0.0028(17) 0.0036(18) c9 0.033(3) 0.029(3) 0.018(2) -0.007(2) 0.0006(19) 0.0021(19) c3 0.033(3) 0.038(3) 0.039(3) -0.014(2) -0.015(2) 0.008(3) c20 0.022(2) 0.028(3) 0.031(3) -0.006(2) -0.002(2) 0.004(2) c10 0.034(3) 0.042(3) 0.023(2) -0.016(3) 0.005(2) -0.006(2) S1 0.0317(6) 0.0260(6) 0.0565(9) -0.0034(6) 0.0090(7) -0.0069(6) F3 0.0389(19) 0.072(3) 0.070(3) -0.011(2) -0.0153(19) 0.017(2) F2 0.073(3) 0.089(3) 0.054(2) -0.030(3) 0.004(2) 0.035(2) F1 0.077(3) 0.0278(19) 0.078(3) 0.0057(19) -0.001(2) -0.0096(19) O5 0.058(3) 0.029(2) 0.044(2) 0.003(2) 0.003(2) 0.0073(19) O3 0.034(2) 0.045(3) 0.130(5) -0.003(2) -0.012(3) 0.012(3) O4 0.077(4) 0.048(3) 0.084(4) -0.016(3) 0.035(3) -0.039(3) c30 0.038(3) 0.042(3) 0.040(3) -0.012(3) -0.002(3) 0.008(3) O1w 0.063(3) 0.064(3) 0.057(3) -0.030(3) -0.030(2) 0.019(3) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source _atom_type_scat_dispersion_source C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120 0.215599998832 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150 26.14760 0.277599990368 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970 0.0030380000826 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' Zn 0.31207 1.46666 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630 58.70970 1.30410003662 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390 32.90890 0.250800013542 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750 0.58260 -11.5290002823 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360 56.17200 0.866900026798 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' 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 n2 Zn1 n3 78.73(14) . . n5 Zn1 n3 172.41(14) . . n5 Zn1 n2 104.24(14) . . n4 Zn1 n3 97.28(12) . . n4 Zn1 n2 81.70(14) . . n4 Zn1 n5 76.44(14) . . N24 Zn1 n3 92.60(16) . . N24 Zn1 n2 171.27(15) . . N24 Zn1 n5 84.49(15) . . N24 Zn1 n4 100.55(16) . . n1 Zn1 n3 100.59(15) . . n1 Zn1 n2 77.04(14) . . n1 Zn1 n5 86.92(14) . . n1 Zn1 n4 148.82(14) . . n1 Zn1 N24 103.92(16) . . O7 S2 O6 114.0(3) . . O8 S2 O6 116.4(3) . . O8 S2 O7 113.9(3) . . c31 S2 O6 103.3(3) . . c31 S2 O7 103.3(3) . . c31 S2 O8 103.8(3) . . c23 O1 H1 109.5 . . c26 O2 H2 109.5 . . c8 n3 Zn1 114.1(3) . . c12 n3 Zn1 125.6(3) . . c12 n3 c8 118.8(4) . . c13 n2 Zn1 109.6(2) . . c6 n2 Zn1 103.7(2) . . c6 n2 c13 114.5(4) . . c7 n2 Zn1 106.2(3) . . c7 n2 c13 111.2(3) . . c7 n2 c6 111.0(3) . . c16 n5 Zn1 113.5(3) . . c20 n5 Zn1 128.3(3) . . c20 n5 c16 118.1(4) . . c14 n4 Zn1 104.6(3) . . c21 n4 Zn1 110.6(3) . . c21 n4 c14 113.5(4) . . c15 n4 Zn1 107.0(3) . . c15 n4 c14 109.7(3) . . c15 n4 c21 110.9(3) . . c28 N24 Zn1 167.1(4) . . c1 n1 Zn1 128.0(3) . . c5 n1 Zn1 111.7(3) . . c5 n1 c1 119.5(4) . . H1a c1 n1 118.7(3) . . c2 c1 n1 122.6(5) . . c2 c1 H1a 118.7(3) . . H14a c14 n4 109.2(2) . . H14b c14 n4 109.2(2) . . H14b c14 H14a 107.9 . . c13 c14 n4 111.9(3) . . c13 c14 H14a 109.2(2) . . c13 c14 H14b 109.2(2) . . c21 c22 c23 121.0(4) . . c27 c22 c23 119.1(4) . . c27 c22 c21 119.5(4) . . c24 c25 H25 119.6(3) . . c26 c25 H25 119.6(3) . . c26 c25 c24 120.9(4) . . H24 c24 c25 119.8(3) . . c23 c24 c25 120.3(5) . . c23 c24 H24 119.8(3) . . c22 c23 O1 118.1(4) . . c24 c23 O1 122.0(4) . . c24 c23 c22 119.9(4) . . c14 c13 n2 110.9(3) . . H13a c13 n2 109.4(2) . . H13a c13 c14 109.4(2) . . H13b c13 n2 109.4(2) . . H13b c13 c14 109.4(2) . . H13b c13 H13a 108.0 . . c29 c28 N24 178.4(5) . . H6a c6 n2 109.7(2) . . H6b c6 n2 109.7(2) . . H6b c6 H6a 108.2 . . c5 c6 n2 109.8(4) . . c5 c6 H6a 109.7(2) . . c5 c6 H6b 109.7(2) . . c5 c4 H4 120.6(3) . . c3 c4 H4 120.6(3) . . c3 c4 c5 118.7(5) . . c25 c26 O2 118.3(4) . . c27 c26 O2 123.3(4) . . c27 c26 c25 118.4(4) . . c22 c21 n4 118.1(4) . . H21a c21 n4 107.8(2) . . H21a c21 c22 107.8(2) . . H21b c21 n4 107.8(2) . . H21b c21 c22 107.8(2) . . H21b c21 H21a 107.1 . . c12 c11 H11 120.4(3) . . c10 c11 H11 120.4(3) . . c10 c11 c12 119.2(5) . . H7a c7 n2 109.5(2) . . H7b c7 n2 109.5(2) . . H7b c7 H7a 108.1 . . c8 c7 n2 110.8(4) . . c8 c7 H7a 109.5(3) . . c8 c7 H7b 109.5(2) . . c18 c19 H19 121.1(3) . . c20 c19 H19 121.1(3) . . c20 c19 c18 117.8(5) . . c16 c17 H17 120.1(3) . . c18 c17 H17 120.1(3) . . c18 c17 c16 119.8(4) . . c7 c8 n3 115.5(4) . . c9 c8 n3 122.0(4) . . c9 c8 c7 122.4(4) . . F5 c31 S2 112.4(5) . . F6 c31 S2 111.3(5) . . F6 c31 F5 108.7(6) . . F4 c31 S2 109.9(5) . . F4 c31 F5 107.7(6) . . F4 c31 F6 106.5(6) . . c17 c16 n5 121.2(4) . . c15 c16 n5 116.6(4) . . c15 c16 c17 122.1(4) . . c26 c27 c22 121.5(4) . . H27 c27 c22 119.3(3) . . H27 c27 c26 119.3(3) . . c11 c12 n3 122.0(5) . . H12 c12 n3 119.0(3) . . H12 c12 c11 119.0(3) . . c17 c18 c19 119.1(5) . . H18 c18 c19 120.4(3) . . H18 c18 c17 120.4(3) . . H2a c2 c1 120.9(3) . . c3 c2 c1 118.3(5) . . c3 c2 H2a 120.9(3) . . c6 c5 n1 117.4(4) . . c4 c5 n1 121.1(5) . . c4 c5 c6 121.5(4) . . H29a c29 c28 109.5 . . H29b c29 c28 109.5 . . H29b c29 H29a 109.5 . . H29c c29 c28 109.5 . . H29c c29 H29a 109.5 . . H29c c29 H29b 109.5 . . c16 c15 n4 111.2(4) . . H15a c15 n4 109.4(2) . . H15a c15 c16 109.4(2) . . H15b c15 n4 109.4(2) . . H15b c15 c16 109.4(2) . . H15b c15 H15a 108.0 . . H9 c9 c8 120.6(3) . . c10 c9 c8 118.9(5) . . c10 c9 H9 120.6(3) . . c2 c3 c4 119.8(5) . . H3 c3 c4 120.1(3) . . H3 c3 c2 120.1(3) . . c19 c20 n5 123.9(5) . . H20 c20 n5 118.1(3) . . H20 c20 c19 118.1(3) . . c9 c10 c11 119.1(5) . . H10 c10 c11 120.4(3) . . H10 c10 c9 120.4(3) . . O3 S1 O5 115.3(3) . . O4 S1 O5 114.2(3) . . O4 S1 O3 115.8(3) . . c30 S1 O5 102.2(3) . . c30 S1 O3 103.5(3) . . c30 S1 O4 103.3(3) . . F3 c30 S1 111.2(4) . . F2 c30 S1 111.2(4) . . F2 c30 F3 107.7(5) . . F1 c30 S1 111.3(4) . . F1 c30 F3 107.9(5) . . F1 c30 F2 107.4(5) . . H1wb O1w H1wa 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Zn1 n3 2.155(4) . Zn1 n2 2.187(3) . Zn1 n5 2.226(4) . Zn1 n4 2.206(4) . Zn1 N24 2.115(4) . Zn1 n1 2.123(4) . S2 O6 1.430(4) . S2 O7 1.450(5) . S2 O8 1.429(4) . S2 c31 1.820(6) . F5 c31 1.308(7) . F6 c31 1.321(8) . F4 c31 1.335(9) . O1 H1 0.8400 . O1 c23 1.371(5) . O2 H2 0.8400 . O2 c26 1.371(6) . n3 c8 1.346(6) . n3 c12 1.348(6) . n2 c13 1.479(6) . n2 c6 1.468(5) . n2 c7 1.485(6) . n5 c16 1.346(6) . n5 c20 1.335(6) . n4 c14 1.497(6) . n4 c21 1.498(5) . n4 c15 1.476(5) . N24 c28 1.132(6) . n1 c1 1.341(6) . n1 c5 1.341(6) . c1 H1a 0.9500 . c1 c2 1.371(7) . c14 H14a 0.9900 . c14 H14b 0.9900 . c14 c13 1.516(6) . c22 c23 1.398(6) . c22 c21 1.514(6) . c22 c27 1.390(6) . c25 H25 0.9500 . c25 c24 1.386(7) . c25 c26 1.389(7) . c24 H24 0.9500 . c24 c23 1.388(6) . c13 H13a 0.9900 . c13 H13b 0.9900 . c28 c29 1.447(6) . c6 H6a 0.9900 . c6 H6b 0.9900 . c6 c5 1.511(6) . c4 H4 0.9500 . c4 c5 1.391(6) . c4 c3 1.384(7) . c26 c27 1.396(6) . c21 H21a 0.9900 . c21 H21b 0.9900 . c11 H11 0.9500 . c11 c12 1.383(7) . c11 c10 1.380(8) . c7 H7a 0.9900 . c7 H7b 0.9900 . c7 c8 1.504(6) . c19 H19 0.9500 . c19 c18 1.383(7) . c19 c20 1.384(7) . c17 H17 0.9500 . c17 c16 1.396(6) . c17 c18 1.374(7) . c8 c9 1.385(6) . c16 c15 1.509(6) . c27 H27 0.9500 . c12 H12 0.9500 . c18 H18 0.9500 . c2 H2a 0.9500 . c2 c3 1.385(8) . c29 H29a 0.9800 . c29 H29b 0.9800 . c29 H29c 0.9800 . c15 H15a 0.9900 . c15 H15b 0.9900 . c9 H9 0.9500 . c9 c10 1.389(7) . c3 H3 0.9500 . c20 H20 0.9500 . c10 H10 0.9500 . S1 O5 1.443(4) . S1 O3 1.431(4) . S1 O4 1.441(4) . S1 c30 1.822(6) . F3 c30 1.328(6) . F2 c30 1.328(6) . F1 c30 1.312(7) . O1w H1wa 0.8700 . O1w H1wb 0.8701 . loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 0 -1 0 22.07 0.64 0 -1 0 21.85 0.91 0 -2 0 0.16 0.11 0 -2 0 0.44 0.35 0 -2 0 0.35 0.23 0 -3 0 259.59 5 0 -3 0 287.92 6.08 0 -3 0 288.62 4.58 0 -4 0 96 3.16 0 -4 0 94.96 2.71 0 -4 0 94.87 3.8 0 -5 0 2.4 0.72 0 -5 0 3.07 1.02 0 -5 0 2.87 0.68 0 -6 0 111.36 4.1 0 -6 0 112.51 5.05 0 -6 0 108.72 3.52 0 -7 0 11.22 2.16 0 -7 0 10.62 1.15 0 -7 0 12.21 1.39 0 -8 0 133.3 6.36 0 -8 0 131.42 5.14 0 -8 0 139.26 4.6 0 -9 0 9.35 2.31 0 -9 0 9.35 1.26 0 -9 0 9.16 1.34 0 -10 0 60.21 3.97 0 -10 0 64.42 3.44 0 -10 0 64.64 4.93 0 -11 0 4.38 1.11 0 -11 0 5.34 1.92 0 -12 0 0.63 0.6 0 -12 0 1.22 0.52 0 -13 0 7.75 1.68 0 -13 0 6.36 1.99 0 -14 0 14.85 3.16 0 -14 0 12.75 1.56 0 -15 0 0 0.44 0 -16 0 7.96 1.67 -1 0 0 -0.06 0.03 1 0 0 -0.03 0.01 1 0 0 -0.01 0.01 -1 0 0 -0.02 0.02 -1 -1 0 84.83 2.1 1 -1 0 83.07 1.67 1 -1 0 85.19 1.67 -1 -1 0 83.88 1.53 1 1 0 77.79 1.52 1 -1 0 83.1 1.6 1 -2 0 175.71 3.09 1 2 0 182.49 3.31 1 -2 0 178.7 3.63 1 -2 0 164.91 3.29 -1 -2 0 167.89 3.17 -1 -2 0 175.33 4.06 -1 -3 0 11.98 0.78 -1 -3 0 11.77 1.31 1 -3 0 11.75 0.94 1 -3 0 11.05 1.11 -1 -3 0 10.21 0.92 1 -3 0 10.81 0.99 -1 -4 0 42.47 2.02 -1 -4 0 38.73 2.49 -1 -4 0 40.78 1.63 1 -4 0 38.4 2.32 1 -4 0 41.08 1.84 -1 -5 0 7.64 0.8 1 -5 0 6.69 0.87 1 -5 0 7.23 1.41 -1 -5 0 8.09 0.95 -1 -5 0 8.36 1.63 -1 -6 0 18.92 1.61 -1 -6 0 17.44 2.07 1 -6 0 19.01 2.03 -1 -6 0 17.79 1.34 1 -6 0 17.85 1.45 1 -7 0 20.53 2.33 -1 -7 0 19.75 1.75 -1 -7 0 18.42 1.48 1 -7 0 19.55 1.64 1 -7 0 20.06 1.82 -1 -7 0 18.2 2.36 -1 -8 0 2.78 1.39 -1 -8 0 1.75 0.64 1 -8 0 1.67 0.72 1 -8 0 2.51 0.87 -1 -8 0 2.68 0.78 1 -8 0 1.48 1.13 1 -9 0 40.68 2.99 1 -9 0 40.06 2.64 -1 -9 0 37.12 2.39 -1 -9 0 36.37 3.71 1 -9 0 39.99 3.68 -1 -9 0 36.95 2.7 1 -10 0 3.01 1.01 1 -10 0 2.97 1.41 -1 -10 0 1.16 1.08 -1 -10 0 2.94 0.85 1 -10 0 3.28 1.08 -1 -11 0 1.94 1.24 -1 -11 0 2.06 0.78 1 -11 0 3.39 1.48 1 -11 0 4.05 1.18 1 -12 0 46.16 3.23 -1 -12 0 45.31 4.51 1 -12 0 43.68 4.21 -1 -12 0 44.84 3.02 1 -13 0 8.13 2.28 1 -13 0 6.04 1.34 -1 -13 0 5.28 1.76 -1 -13 0 6.3 1.45 -1 -14 0 10.3 1.38 1 -14 0 10.71 2.11 1 -14 0 12.53 2.98 -1 -14 0 14.56 3.24 1 -15 0 2.27 0.76 1 -15 0 4.24 1.07 -1 -15 0 0.46 0.56 -1 -16 0 1.78 0.54 1 -16 0 0.27 0.49 2 0 0 15.89 0.6 -2 0 0 16.01 0.55 -2 -1 0 1.27 0.38 2 1 0 1.18 0.23 2 -1 0 1.17 0.28 -2 -1 0 1.31 0.19 -2 -1 0 0.75 0.13 2 -1 0 1.33 0.24 2 -1 0 1.41 0.3 2 2 0 281.69 4.34 2 -2 0 268.65 4.52 -2 -2 0 265.97 4.12 2 -2 0 283.29 4.43 2 -2 0 279.83 4.54 -2 -2 0 276.12 5.55 -2 -2 0 260.35 3.38 2 -3 0 232.18 4.73 2 3 0 227.85 4.51 -2 -3 0 233.44 5.83 -2 -3 0 231.87 4.41 2 -3 0 237.42 4.96 2 -3 0 229.79 4.39 -2 -4 0 11.53 1.02 2 -4 0 12.17 1.28 -2 -4 0 11.19 1.43 2 -4 0 11.23 1.12 2 -4 0 10.53 0.99 -2 -5 0 66.61 2.77 2 -5 0 60.99 2.84 -2 -5 0 64.08 2.19 -2 -5 0 63.17 3.62 2 -5 0 65.59 3.29 2 -5 0 63.1 2.62 2 -6 0 20.5 2.08 2 -6 0 19.52 1.72 2 -6 0 19.55 1.62 -2 -6 0 19.61 1.6 -2 -6 0 18.77 2.31 -2 -6 0 19.36 1.32 -2 -7 0 4.11 0.82 -2 -7 0 5.16 1.13 2 -7 0 4.63 1.14 -2 -7 0 5.79 1.71 2 -7 0 5.21 1.44 2 -7 0 6.69 1.28 -2 -8 0 13.44 2.68 -2 -8 0 14.14 1.33 -2 -8 0 13.73 1.49 2 -8 0 14.53 2.11 2 -8 0 14.36 1.55 2 -9 0 8.19 1.74 -2 -9 0 6.13 1.2 2 -9 0 8.19 1.63 2 -9 0 6.37 1.82 -2 -9 0 8.35 2.37 -2 -9 0 5.91 0.9 -2 -10 0 3.78 1.81 2 -10 0 5.12 1.42 2 -10 0 4.41 1.75 2 -10 0 3.9 1.12 -2 -10 0 3.91 1.05 -2 -11 0 0.25 0.78 2 -11 0 0.11 0.44 2 -11 0 0.46 0.31 -2 -11 0 0.43 0.23 -2 -12 0 1.01 0.37 2 -12 0 0.93 0.78 2 -12 0 1.46 0.75 -2 -12 0 1.61 1.15 2 -13 0 6.72 1.61 -2 -13 0 7.29 2.25 -2 -13 0 5.3 1.29 2 -13 0 4.53 1.45 2 -14 0 0.73 0.37 -2 -14 0 1.08 0.69 2 -14 0 0 0.29 2 -15 0 1.12 0.48 -2 -15 0 1.44 0.73 2 -15 0 3.07 0.78 -2 -16 0 1.35 0.51 2 -16 0 -0.74 0.31 -3 0 0 0.01 0.11 -3 0 0 -0.08 0.04 3 0 0 -0.07 0.13 3 0 0 -0.09 0.08 3 -1 0 36.44 1.13 3 -1 0 35.47 1.15 3 1 0 34.09 0.92 3 1 0 35.61 0.87 3 -1 0 35.77 1.28 -3 -1 0 34.58 1.59 3 -2 0 64 2.02 3 -2 0 63.8 1.83 3 -2 0 60.76 1.96 -3 -2 0 61.82 2.56 3 2 0 61.46 1.78 -3 -2 0 62.6 1.28 3 -3 0 24.45 1.47 3 -3 0 27.62 1.53 3 3 0 26.79 1.42 3 -3 0 26.17 1.44 -3 -3 0 26.64 0.95 -3 -3 0 26.32 1.28 -3 -3 0 27.76 1.98 3 -4 0 20.6 1.42 3 4 0 22.34 1.46 -3 -4 0 20.7 1.96 3 -4 0 20.97 1.53 -3 -4 0 21.19 1 3 -4 0 21.47 1.63 -3 -4 0 21.12 1.32 3 -5 0 26.39 1.89 -3 -5 0 25.41 2.39 3 -5 0 24.7 1.96 3 -5 0 25.18 1.72 -3 -5 0 25.21 1.61 -3 -6 0 185.16 6.98 3 -6 0 190.19 6.15 3 -6 0 192.34 5.27 -3 -6 0 188.56 5.2 3 -6 0 182.67 5.55 3 -7 0 0.38 0.33 -3 -7 0 0.79 0.28 -3 -7 0 0.91 0.28 3 -7 0 0.53 0.59 3 -7 0 0.77 0.59 -3 -7 0 -0.17 0.73 -3 -8 0 8.63 2.16 -3 -8 0 6.99 0.88 3 -8 0 7.13 1.43 3 -8 0 7.4 1.55 -3 -8 0 7.23 0.93 3 -8 0 7.81 1.86 -3 -9 0 -0.05 1.04 3 -9 0 1.13 0.71 3 -9 0 1.13 0.69 -3 -9 0 1.33 0.54 3 -9 0 0.97 0.81 3 -10 0 17.72 2.51 -3 -10 0 19.67 3.68 -3 -10 0 17.97 1.67 3 -10 0 19.31 2.09 -3 -11 0 7.9 2.45 -3 -11 0 7.76 1.07 3 -11 0 8.03 1.74 3 -11 0 9.28 2.26 3 -11 0 8.44 1.24 3 -12 0 3.63 1.16 -3 -12 0 5.47 2.09 -3 -12 0 3.43 0.84 3 -12 0 4.91 1.33 3 -13 0 -0.06 0.22 3 -13 0 0.61 0.38 -3 -13 0 0.56 0.52 3 -14 0 3.74 1.17 -3 -14 0 4.12 1.48 3 -14 0 4.31 1.32 -3 -15 0 3.77 1.15 3 -15 0 3.84 1.06 -3 -16 0 1.35 0.58 4 0 0 60.56 1.15 4 0 0 60.93 1.65 4 -1 0 128.48 2.44 4 1 0 129.18 2.07 4 -1 0 129.76 2.83 4 1 0 126.43 1.93 -4 -1 0 129.52 3.4 4 2 0 14.41 0.86 4 -2 0 14.73 0.87 -4 -2 0 14.36 1.31 4 -2 0 13.07 0.94 4 -2 0 14.28 1.09 -4 -2 0 13.67 0.6 -4 -3 0 29.87 2.12 4 -3 0 29.34 1.61 4 3 0 29.15 1.48 4 -3 0 26.72 1.55 4 -3 0 29.72 1.51 -4 -3 0 29.66 0.98 4 -4 0 290.49 6.16 -4 -4 0 280.65 7.59 4 -4 0 291.45 5.95 4 -4 0 280.17 6 4 4 0 278.52 5.74 -4 -4 0 302.32 4.33 4 5 0 14.09 1.27 4 -5 0 14.64 1.46 -4 -5 0 13.72 1.1 -4 -5 0 14.28 0.89 -4 -5 0 13.66 1.92 4 -5 0 14 1.41 4 -5 0 14.26 1.42 -4 -6 0 35.92 1.62 4 -6 0 32.89 2.32 4 -6 0 34.63 2.3 -4 -6 0 34.91 2.04 -4 -6 0 32.67 3.07 4 -6 0 33.14 2.42 -4 -7 0 3.22 0.48 4 -7 0 4.36 1.21 -4 -7 0 3.52 0.65 4 -7 0 4.6 1.3 -4 -7 0 2.88 1.3 4 -7 0 3.94 1.08 4 -8 0 9.6 1.84 4 -8 0 8.12 1.84 4 -8 0 7.82 1.52 -4 -8 0 8.2 1.08 -4 -8 0 8.06 2.15 4 -9 0 3.06 1.18 4 -9 0 3.01 1.09 4 -9 0 2.39 1 -4 -9 0 2.55 1.54 4 -10 0 0.94 0.68 -4 -10 0 0.21 0.11 4 -10 0 0.41 0.29 4 -10 0 0.78 0.84 -4 -10 0 1.43 1.25 4 -11 0 35.95 3.12 -4 -11 0 34.07 4.1 4 -11 0 36.11 3.47 -4 -11 0 25.33 1.96 4 -11 0 40.53 3.15 4 -12 0 -0.31 0.28 4 -12 0 0.14 0.27 -4 -12 0 -0.47 0.75 4 -13 0 39.22 3.78 4 -13 0 40.72 3.26 -4 -13 0 38.97 4.48 -4 -14 0 0.6 0.45 4 -15 0 0.77 0.3 -4 -15 0 -0.32 0.47 -4 -16 0 1.48 0.66 -5 0 0 -0.04 0.05 5 0 0 -0.11 0.14 5 0 0 -0.16 0.24 5 -1 0 6.61 0.6 -5 -1 0 6.7 0.82 -5 1 0 6.58 0.58 5 -1 0 6.41 0.7 5 1 0 5.85 0.44 5 -2 0 66.06 2.34 5 -2 0 68.74 2.19 5 -2 0 68.17 2 5 2 0 67.62 1.87 5 2 0 66.57 1.76 -5 -2 0 67.92 1.56 -5 -2 0 68.13 2.96 5 -3 0 5.89 0.65 -5 -3 0 4.79 1.08 5 3 0 4.96 0.66 -5 -3 0 5.58 0.42 5 -3 0 5.2 0.92 5 -3 0 5.4 0.77 5 -4 0 35.45 1.9 -5 -4 0 34.76 2.64 5 -4 0 35.6 2.06 5 4 0 33.4 1.81 -5 -4 0 34.44 1.19 5 -4 0 35.53 2.08 -5 -5 0 3.08 1.17 5 -5 0 4.13 1.02 5 -5 0 3.29 0.91 -5 -5 0 3.21 0.38 5 -5 0 3.23 0.77 5 5 0 3.44 0.8 5 -6 0 28.73 2.19 5 -6 0 28.68 2.17 -5 -6 0 28.3 2.85 5 -6 0 30.04 2.25 5 6 0 30.67 2.06 -5 -6 0 30.88 1.42 5 -7 0 20.75 2.01 5 -7 0 19.03 1.97 -5 -7 0 20.01 2.59 -5 -7 0 20.78 1.29 5 -7 0 19.18 1.96 -5 -7 0 19.89 1.57 5 -8 0 5.84 1.49 5 -8 0 7.29 1.57 -5 -8 0 5.98 0.74 -5 -8 0 7.54 2.14 5 -8 0 8.53 1.73 5 -9 0 2.97 1.15 -5 -9 0 1.99 0.55 -5 -9 0 1.92 1.51 5 -9 0 1.74 1.02 5 -9 0 2.49 1.03 5 -10 0 48.97 3.86 -5 -10 0 48.6 4.7 -5 -10 0 45.72 2.46 5 -10 0 47.71 3.36 5 -10 0 45.56 3.5 5 -11 0 3.48 1.26 5 -11 0 2.29 1.01 -5 -11 0 2.46 1.61 5 -11 0 2.77 1.06 5 -12 0 12.84 1.93 -5 -12 0 12.94 3.2 5 -12 0 11.67 1.65 5 -12 0 13.29 1.86 5 -13 0 4.28 1.25 -5 -13 0 3.03 1.34 -5 -14 0 3.3 1.21 5 -14 0 1.85 0.6 5 -15 0 4.41 1.15 -5 -15 0 4.24 1.75 6 0 0 21.88 1.22 6 0 0 21.5 0.83 -6 -1 0 210.28 4.99 6 -1 0 200.1 4.2 6 1 0 197.94 2.94 6 -1 0 204.88 3.53 -6 1 0 209 3.94 -6 -2 0 0 0.25 6 -2 0 0.1 0.16 6 2 0 0.01 0.26 6 -2 0 0.39 0.46 -6 -2 0 0.22 0.13 6 -2 0 -0.06 0.3 6 2 0 0.11 0.21 6 -3 0 98.14 3.31 -6 -3 0 103.04 4.27 -6 -3 0 99.04 2.07 6 -3 0 98.38 3.14 6 -3 0 99.17 2.79 6 3 0 96.58 2.77 6 4 0 12.63 1.1 6 -4 0 15.42 1.41 -6 -4 0 14.83 1.82 6 -4 0 14.2 1.48 -6 -4 0 14.01 0.74 6 -4 0 15.22 1.19 6 -5 0 20.96 1.79 -6 -5 0 20.38 2.28 6 -5 0 21.49 1.63 6 -5 0 19.65 1.74 6 5 0 21.26 1.59 -6 -5 0 21.25 1 6 -6 0 2.07 0.92 -6 -6 0 2.31 1.18 6 -6 0 1.75 0.79 -6 -6 0 2.26 0.31 6 -6 0 2.38 0.72 -6 -7 0 1.91 1.18 6 -7 0 2.98 1.08 6 -7 0 2.88 1.03 6 -7 0 2.67 0.88 -6 -7 0 2.82 0.51 6 -8 0 23.03 2.24 -6 -8 0 24.93 1.47 6 -8 0 26.34 2.44 6 -8 0 24.9 2.34 -6 -8 0 23.07 3.14 -6 -9 0 -0.18 1.16 6 -9 0 -0.18 0.3 -6 -9 0 0.14 0.14 6 -9 0 0.65 0.61 6 -9 0 0.62 0.65 6 -10 0 12.51 1.8 -6 -10 0 10.32 2.8 6 -10 0 10.39 2.09 6 -10 0 10.61 1.61 6 -11 0 5.85 1.6 -6 -11 0 4.36 1.89 6 -11 0 6.64 1.62 6 -11 0 4.25 1.26 -6 -12 0 6.09 2.27 6 -12 0 5.84 1.58 6 -12 0 7.86 1.92 -6 -13 0 9.01 2.72 6 -13 0 8.8 1.98 6 -14 0 0.06 0.37 -6 -14 0 -0.6 0.48 6 -15 0 -0.27 0.31 -6 -15 0 -0.45 0.51 -7 0 0 -0.04 0.07 7 0 0 -0.11 0.22 7 0 0 -0.17 0.31 7 1 0 135.4 3.13 7 -1 0 137.73 3.61 -7 -1 0 137.33 4.16 -7 1 0 142.87 3.4 7 -1 0 137.26 2.89 7 1 0 132.76 2.4 -7 -2 0 15.53 1.52 7 -2 0 16.54 1.4 -7 -2 0 15.1 0.84 7 -2 0 15.95 1.17 7 2 0 16.09 0.93 7 -2 0 15.69 1.07 7 -3 0 11.85 1.25 -7 -3 0 12.78 1.56 -7 -3 0 11.75 0.7 7 3 0 12.11 0.96 7 -3 0 11.69 1.14 7 -3 0 10.75 0.9 7 4 0 0.94 0.34 -7 -4 0 0.91 0.23 7 -4 0 0.97 0.34 7 -4 0 0.02 0.47 7 -4 0 0.88 0.62 -7 -4 0 0.48 0.57 7 -5 0 12.37 1.19 -7 -5 0 10.9 2.1 7 -5 0 13.33 1.52 7 5 0 11.42 1.16 7 -5 0 11.89 1.43 -7 -5 0 12.24 0.73 7 -6 0 29.58 2.06 -7 -6 0 29.2 1.28 7 -6 0 29.61 2.33 7 -6 0 27.66 2.24 7 6 0 29.59 2.06 -7 -6 0 30.43 3.08 -7 -7 0 24.87 1.27 7 -7 0 24.22 2.26 7 -7 0 23.57 2.22 -7 -7 0 24.06 3.03 7 -7 0 23.82 2.06 7 -8 0 7.26 1.69 7 -8 0 8 1.79 -7 -8 0 5.73 2.03 -7 -8 0 6.32 0.62 7 -8 0 7.3 1.53 7 -9 0 2.06 0.99 7 -9 0 2.22 0.73 7 -9 0 1.39 1 -7 -9 0 1.15 1.33 7 -10 0 1.16 0.83 7 -10 0 1.02 0.38 -7 -10 0 0.12 0.86 7 -10 0 1.8 0.78 -7 -11 0 33.19 4.2 7 -11 0 33.78 3.14 7 -11 0 34.25 3.08 7 -12 0 6.25 1.55 7 -12 0 6 1.63 -7 -12 0 5.68 2.17 -7 -13 0 0.25 0.53 7 -13 0 -0.16 0.22 7 -14 0 0.22 0.31 -7 -14 0 -0.18 0.48 -7 -15 0 9.56 2.8 7 -15 0 10.39 2.27 8 0 0 5.26 0.9 8 0 0 5.33 0.57 8 -1 0 2.83 0.74 -8 1 0 2.52 0.56 8 -1 0 2.25 0.54 -8 -1 0 2.53 0.69 8 1 0 2.45 0.62 8 1 0 2.26 0.43 8 -2 0 22.65 1.69 -8 -2 0 21.52 1.09 8 -2 0 21.82 1.38 8 2 0 20.88 1.09 8 -2 0 22.19 1.34 -8 -2 0 20.56 1.81 -8 -3 0 17.5 0.92 8 -3 0 17.09 1.43 8 -3 0 17.34 1.56 -8 -3 0 17.96 1.89 8 -3 0 17.74 1.18 8 -4 0 0.81 0.65 -8 -4 0 1.06 0.25 8 4 0 1.3 0.45 8 -4 0 0.68 0.26 -8 -4 0 1.17 0.7 8 -4 0 0.88 0.61 8 -5 0 0.15 0.14 8 -5 0 -0.45 0.41 -8 -5 0 -0.29 0.32 8 -5 0 -0.54 0.33 -8 -5 0 0.06 0.06 8 5 0 0.33 0.24 8 -6 0 2.39 0.97 8 6 0 1.32 0.41 -8 -6 0 1.52 0.31 8 -6 0 2.17 1.04 8 -6 0 1.63 0.5 -8 -6 0 1.15 0.97 8 -7 0 1.49 1 -8 -7 0 1.32 0.18 8 -7 0 2.59 1.02 8 -7 0 0.99 0.42 -8 -7 0 1.14 0.97 8 -8 0 1.34 0.86 -8 -8 0 0.86 1.16 8 -8 0 1.22 0.55 8 -8 0 1.86 0.94 8 -9 0 30.49 2.87 8 -9 0 27.9 2.78 -8 -9 0 26.6 3.53 8 -10 0 16.97 2.07 -8 -10 0 14.28 3.34 8 -10 0 14.85 2.02 8 -11 0 -0.51 0.26 -8 -11 0 0.19 0.82 8 -11 0 -0.62 0.44 8 -12 0 0.8 0.28 8 -12 0 0.53 0.44 -8 -12 0 -0.06 0.51 8 -13 0 -0.09 0.28 8 -13 0 0.46 0.37 -8 -13 0 -0.07 0.52 8 -14 0 6.16 1.72 -8 -14 0 8.98 2.85 -8 -15 0 1.24 0.63 8 -15 0 2.14 0.42 9 0 0 -0.02 0.29 -9 0 0 -0.1 0.1 9 0 0 -0.39 0.32 9 1 0 52.96 2.16 9 -1 0 55.47 2.51 -9 -1 0 54.55 2.8 9 -1 0 52.62 1.9 -9 1 0 55.69 2.35 9 1 0 53.21 1.65 9 -2 0 0.6 0.45 9 -2 0 1.26 0.64 -9 -2 0 0.71 0.47 -9 -2 0 0.91 0.3 9 -2 0 0.47 0.28 9 2 0 0.81 0.42 -9 -3 0 76.38 3.98 -9 -3 0 78.63 2.22 9 -3 0 76.65 2.96 9 -3 0 80.23 2.73 9 -3 0 79.4 3.39 9 -4 0 46.24 2.56 -9 -4 0 47.11 3.4 -9 -4 0 45.67 1.59 9 -4 0 45.63 2.73 9 -4 0 44.29 2.04 -9 -5 0 2.11 0.28 9 -5 0 2.11 0.9 -9 -5 0 1.11 0.71 9 -5 0 2.64 1.1 9 -5 0 2.76 0.59 9 -6 0 6.86 1.52 -9 -6 0 5.92 0.52 9 -6 0 7.02 1.64 9 -6 0 6.91 0.87 -9 -6 0 6.73 1.91 -9 -7 0 99.25 6.13 9 -7 0 101.53 4.79 9 -7 0 104.27 4.8 -9 -8 0 -0.5 0.39 9 -8 0 0.78 1 9 -8 0 -0.13 0.39 9 -9 0 16.47 2.05 9 -9 0 14.26 2.46 -9 -9 0 16.28 3.49 9 -10 0 0.72 0.7 -9 -10 0 1.39 1.1 9 -10 0 1.68 0.9 9 -11 0 0.81 0.44 -9 -11 0 -0.89 0.43 9 -11 0 0.11 0.3 9 -12 0 7.5 1.88 -9 -12 0 5.95 2.36 9 -12 0 6.14 1.72 9 -13 0 1.47 0.33 9 -13 0 -0.13 0.31 9 -14 0 1.47 0.54 -9 -14 0 2.29 0.97 10 0 0 19.21 1.12 10 0 0 19.12 1.5 -10 0 0 16.42 1.43 10 1 0 22.74 1.18 10 1 0 25.29 1.59 -10 -1 0 26.25 2.01 10 -1 0 24.39 1.75 -10 1 0 26.04 1.68 10 -1 0 23.26 1.35 -10 -2 0 34.32 2.51 10 2 0 36.18 1.81 10 -2 0 35.65 2.25 10 -2 0 36.91 1.98 10 2 0 35.17 1.52 10 -2 0 34.73 1.84 10 -3 0 0.3 0.16 10 -3 0 0.54 0.55 -10 -3 0 0.05 0.36 10 -3 0 0.36 0.5 10 3 0 0.59 0.51 -10 -3 0 0.51 0.17 10 -4 0 0.5 0.53 10 -4 0 2.7 0.96 -10 -4 0 2.15 0.96 -10 -4 0 2.03 0.43 -10 -5 0 107.43 5.65 10 -5 0 103.1 4.55 10 -5 0 105.95 4.31 -10 -5 0 106.49 2.62 10 -5 0 107.22 3.55 10 -6 0 9.47 1.93 10 -6 0 8.11 1.68 -10 -6 0 8.4 2.1 -10 -6 0 7.8 0.78 10 -7 0 11.4 2.12 -10 -7 0 11.4 2.57 10 -7 0 11.59 2.14 10 -8 0 28.3 2.67 10 -8 0 28.8 2.92 -10 -8 0 30.02 3.63 -10 -9 0 1.13 1.03 10 -9 0 1.07 0.85 10 -9 0 0.76 0.68 -10 -10 0 12.42 3.23 10 -10 0 12.2 2.52 10 -10 0 10.74 2.29 10 -11 0 6.17 1.63 10 -11 0 6.71 1.79 -10 -11 0 6.92 2.32 10 -12 0 0.15 0.4 -10 -12 0 1.18 0.6 10 -12 0 1.43 0.42 -10 -13 0 1.23 0.68 10 -13 0 0.65 0.32 10 -13 0 0.33 0.36 -10 -14 0 14.24 3.49 10 -14 0 11.43 2.55 11 0 0 -0.1 0.39 11 0 0 0.03 0.35 -11 0 0 0.23 0.18 11 1 0 3.02 0.64 11 -1 0 2.2 0.8 -11 -1 0 2.45 0.76 -11 1 0 2.89 0.71 11 1 0 2.59 0.7 11 -1 0 2.71 0.68 -11 -2 0 56.34 3.31 11 2 0 52.33 1.95 11 -2 0 50.72 2.29 11 -2 0 54.09 2.93 11 2 0 55.86 2.37 11 -2 0 55.07 2.57 11 -3 0 19.65 1.98 11 3 0 20.28 1.38 11 3 0 19.61 1.41 11 -3 0 20.11 1.67 11 -3 0 19.18 1.37 -11 -3 0 20.38 2.16 11 -4 0 13.19 1.52 -11 -4 0 14.67 1.99 11 -4 0 12.54 1.66 -11 -4 0 12.42 0.87 -11 -5 0 0.14 0.42 11 -5 0 0.33 0.75 11 -5 0 0.26 0.64 -11 -6 0 18.38 2.55 11 -6 0 16.92 2.24 11 -6 0 16.42 1.99 11 -7 0 49.91 3.43 -11 -7 0 49.28 4.4 11 -7 0 48.54 3.52 11 -8 0 12.18 2.33 -11 -8 0 10.23 2.66 11 -8 0 13.96 2.53 11 -9 0 4.63 1.41 11 -9 0 5.62 1.59 -11 -9 0 3.13 1.6 11 -10 0 4.34 1.43 -11 -10 0 2.43 1.31 11 -10 0 3.7 1.22 11 -11 0 0.03 0.3 -11 -11 0 0.11 0.48 11 -11 0 0.9 0.37 11 -12 0 14.32 2.79 11 -12 0 18.3 2.25 -11 -12 0 14.03 3.64 11 -13 0 0.07 0.34 -11 -13 0 1.06 0.69 11 -13 0 0.85 0.35 11 -14 0 -0.35 0.37 -11 -14 0 0.56 0.77 -12 0 0 14.8 1.5 12 0 0 14.98 1.15 12 0 0 15.07 1.5 12 1 0 0.49 0.42 -12 1 0 0.61 0.32 12 -1 0 0.39 0.54 12 -1 0 0.51 0.47 12 1 0 0 0.37 -12 -1 0 0.05 0.26 12 -2 0 17.69 1.45 12 -2 0 19.12 1.91 12 2 0 15.17 1.34 -12 -2 0 18.15 1.93 12 2 0 16.24 1.21 12 -2 0 16.9 1.46 12 3 0 1.49 0.48 12 3 0 1.03 0.58 -12 -3 0 0.74 0.58 12 -3 0 1.41 0.89 12 -3 0 0.84 0.69 12 4 0 3.54 0.69 12 -4 0 3.11 1.14 12 -4 0 2.9 1.1 -12 -4 0 3.1 1.13 12 -5 0 59.56 3.35 12 -5 0 57.62 3.58 -12 -5 0 58.49 4.31 -12 -6 0 10.65 2.52 12 -6 0 10.02 2.06 12 -6 0 10.31 1.9 12 -7 0 4.41 1.44 -12 -7 0 3.24 1.39 12 -7 0 3.07 1.2 -12 -8 0 1.04 0.93 12 -8 0 2.07 1.16 12 -8 0 1.9 0.87 12 -9 0 1.55 1.03 -12 -9 0 0.34 0.77 12 -9 0 0.87 0.51 12 -10 0 0.8 0.32 -12 -10 0 0.36 0.47 12 -10 0 0.87 0.5 12 -11 0 11.15 1.53 12 -11 0 9.27 2.03 -12 -11 0 13.22 3.38 12 -12 0 1.23 0.31 -12 -12 0 2.03 0.75 -12 -13 0 2.06 1.05 12 -13 0 1.79 0.57 12 -13 0 1.8 0.46 13 0 0 -0.01 0.44 -13 0 0 -0.35 0.22 13 0 0 0.06 0.4 13 1 0 37.45 1.77 -13 -1 0 35.46 2.59 -13 1 0 41.18 2.43 13 -1 0 39.37 2.59 13 -1 0 37.24 1.94 13 1 0 39.38 2.31 13 2 0 2.34 0.67 -13 -2 0 2.65 0.9 13 -2 0 2.65 1.01 13 -2 0 2.72 0.83 13 2 0 2.04 0.68 -13 -3 0 -0.06 0.39 13 -3 0 -0.6 0.44 13 -3 0 0.22 0.58 13 3 0 0.74 0.57 13 3 0 0.44 0.32 13 -4 0 10.72 1.52 13 -4 0 12.18 2.07 -13 -4 0 13.01 1.99 13 -5 0 11.53 2.06 -13 -5 0 11.36 2.32 13 -5 0 11.64 1.55 13 -6 0 -0.45 0.57 13 -6 0 -0.44 0.29 -13 -6 0 0.06 0.5 13 -7 0 2.33 0.94 -13 -7 0 3.82 1.5 13 -7 0 3.91 1.39 13 -8 0 0.4 0.66 13 -8 0 0.49 0.47 13 -9 0 12.06 1.75 13 -9 0 13.24 2.53 -13 -9 0 15.59 3.52 13 -10 0 0.19 0.28 -13 -10 0 -0.06 0.65 13 -11 0 12.52 1.7 -13 -11 0 7.16 2.18 13 -11 0 8.04 2.03 -13 -12 0 2.81 1.26 13 -12 0 1.81 0.64 13 -13 0 1.66 0.39 -13 -13 0 1.58 0.73 13 -13 0 1.17 0.41 14 0 0 1.96 0.66 14 0 0 1.68 0.75 -14 0 0 2.06 0.73 14 1 0 21.08 1.75 14 -1 0 19.78 1.53 -14 1 0 19.3 2.02 14 1 0 21.18 1.43 14 -1 0 22.15 2.02 14 -2 0 0.28 0.53 14 -2 0 0.1 0.35 -14 -2 0 -0.41 0.23 14 2 0 -0.19 0.42 14 2 0 -0.43 0.17 14 3 0 62.14 2.59 14 -3 0 60.95 2.98 14 -3 0 64.73 3.7 -14 -3 0 62.96 4.07 14 -4 0 1.95 0.99 -14 -4 0 1.34 0.73 14 -4 0 2.25 0.92 -14 -5 0 1.19 0.95 14 -5 0 2.01 0.8 14 -5 0 1.19 0.86 14 -6 0 2.33 1.1 -14 -6 0 1.97 1.18 14 -6 0 3.36 1.08 -14 -7 0 15.88 3.16 14 -7 0 15.62 1.92 14 -7 0 16.78 2.21 -14 -8 0 2.71 1.35 14 -8 0 1.85 0.92 14 -8 0 4.05 1.43 14 -9 0 1.12 0.54 14 -9 0 1.13 0.37 14 -10 0 2.42 0.94 -14 -10 0 3.09 1.07 14 -11 0 13.25 2.71 -14 -11 0 9.19 2.75 14 -11 0 9.71 2.09 14 -12 0 0.38 0.25 -14 -12 0 -0.01 0.72 14 -12 0 0.99 0.36 15 0 0 -0.18 0.32 15 0 0 0.4 0.46 15 -1 0 26.03 2.19 15 -1 0 25.47 1.72 15 1 0 25.12 1.93 15 1 0 24.64 1.56 -15 -2 0 4.83 1.32 15 -2 0 5.05 1.29 15 2 0 5.46 0.93 15 -2 0 4.66 1.02 15 -3 0 0.48 0.4 15 -3 0 0.28 0.46 -15 -4 0 8.83 2.03 15 -4 0 11.29 1.46 15 -4 0 11.6 2.12 -15 -5 0 0.55 0.49 15 -5 0 1.6 0.62 15 -5 0 0.28 0.41 15 -6 0 27.69 2.44 15 -6 0 27.22 2.74 -15 -6 0 25.82 3.09 15 -7 0 1.66 0.86 -15 -7 0 1.52 0.88 15 -7 0 2.52 0.78 15 -8 0 1.7 0.77 -15 -8 0 0.25 0.56 15 -8 0 1.27 0.78 15 -9 0 3.4 1.09 15 -9 0 2.97 1.04 15 -10 0 2.26 0.94 -15 -10 0 2.63 1.45 15 -10 0 1.47 0.49 -15 -11 0 6.79 2.4 15 -11 0 5.26 1.14 15 -11 0 8.85 2.04 16 0 0 55.87 2.48 16 0 0 59.86 3.27 16 1 0 44.77 2.16 16 -1 0 43.23 2.89 16 1 0 42.05 2.72 16 -1 0 42.53 2.24 16 2 0 12.46 1.23 16 -2 0 13.72 1.64 16 -2 0 12.62 1.34 -16 -2 0 14.27 1.86 16 3 0 8.57 1.08 16 -3 0 10.18 1.91 16 -3 0 10.37 1.27 -16 -3 0 9.24 1.87 16 -4 0 0.55 0.4 -16 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