#------------------------------------------------------------------------------ #$Date: 2019-09-07 06:47:23 +0300 (Sat, 07 Sep 2019) $ #$Revision: 218064 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021761.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_2021761 loop_ _publ_author_name 'Jin, Guoxia' 'Ji, Yuqi' 'Wang, Teng' 'Sun, Yanyan' 'Li, Yulong' 'Zhu, Guiying' 'Ma, Jianping' _publ_section_title ; Syntheses and characterization of dinuclear and tetranuclear AgI supramolecular complexes generated from symmetric and asymmetric molecular clips containing oxadiazole rings ; _journal_coeditor_code YF3187 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C Structural Chemistry' _journal_paper_doi 10.1107/S2053229619011744 _journal_volume 75 _journal_year 2019 _chemical_formula_iupac 'C22 H15 N5 O2' _chemical_formula_moiety 'C22 H15 N5 O2' _chemical_formula_sum 'C22 H15 N5 O2' _chemical_formula_weight 381.39 _chemical_name_systematic 5-{3-[5-(4-Methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl}-2-(pyridin-3-yl)-1,3,4-oxadiazole _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method ; Olex2 1.2 (compiled Apr 23 2013 17:54:37, GUI svn.r4466) ; _cell_angle_alpha 90.00 _cell_angle_beta 95.965(4) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 7.7222(3) _cell_length_b 11.5401(5) _cell_length_c 20.4160(8) _cell_measurement_reflns_used 2321 _cell_measurement_temperature 295.54(10) _cell_measurement_theta_max 70.2930 _cell_measurement_theta_min 8.4800 _cell_volume 1809.52(13) _computing_cell_refinement ; CrysAlis PRO (Rigaku OD, 2015) ; _computing_data_collection ; CrysAlis PRO (Rigaku OD, 2015) ; _computing_data_reduction ; CrysAlis PRO (Rigaku OD, 2015) ; _computing_molecular_graphics ; OLEX2 (Dolomanov et al., 2009) ; _computing_publication_material ; OLEX2 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL97 (Sheldrick, 2008) ; _computing_structure_solution ; SHELXS97 (Sheldrick, 2008) ; _diffrn_ambient_temperature 295.54(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.0793 _diffrn_measured_fraction_theta_full 0.9991 _diffrn_measured_fraction_theta_max 0.9771 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Rigaku OD SuperNova Dual source diffractometer with an Eos detector' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0559 _diffrn_reflns_av_unetI/netI 0.0446 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 6339 _diffrn_reflns_theta_full 67.04 _diffrn_reflns_theta_max 67.06 _diffrn_reflns_theta_min 4.35 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 0.765 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.17777 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlis PRO; Rigaku OD, 2015) ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_density_diffrn 1.400 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 792 _exptl_crystal_size_max 0.29 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.04 _refine_diff_density_max 0.273 _refine_diff_density_min -0.376 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 262 _refine_ls_number_reflns 3207 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.068 _refine_ls_R_factor_all 0.1003 _refine_ls_R_factor_gt 0.0824 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1486P)^2^+0.2080P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2132 _refine_ls_wR_factor_ref 0.2385 _reflns_number_gt 2447 _reflns_number_total 3207 _reflns_threshold_expression >2sigma(I) _cod_data_source_file yf3187sup1.cif _cod_data_source_block exp_3265 _cod_original_cell_volume 1809.51(13) _cod_database_code 2021761 _shelx_res_file ; TITL exp_3265 in P21/c #14 CELL 1.54184 7.7222 11.54007 20.41601 90 95.9655 90 ZERR 4 0.00029 0.00049 0.00084 0 0.0038 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O UNIT 88 60 20 8 L.S. 4 PLAN 20 BOND $H htab 2 conf fmap 2 acta SHEL 999 0.837 OMIT 8 2 4 OMIT 8 3 2 OMIT 9 1 0 OMIT 9 2 0 OMIT 9 2 1 OMIT 8 2 3 OMIT -9 2 1 OMIT 9 0 0 OMIT 7 1 6 OMIT 8 3 1 OMIT -9 3 2 OMIT 8 2 1 OMIT -9 2 2 OMIT -9 1 2 OMIT -9 2 3 OMIT -9 1 1 OMIT 9 1 1 OMIT -9 0 2 OMIT -8 4 1 OMIT -9 1 3 OMIT -9 3 3 OMIT -8 6 3 REM D:/data/20190410/3265-jiyuqi/olex2_exp_3265/exp_3265.hkl WGHT 0.148600 0.208000 FVAR 2.95983 O1 4 1.086886 0.415538 0.210335 11.00000 0.04576 0.05164 = 0.04866 -0.00065 -0.01315 -0.00320 O2 4 0.587190 0.476427 -0.109427 11.00000 0.04654 0.05219 = 0.04651 0.00269 -0.00858 0.00099 C8 1 0.927422 0.431502 0.101546 11.00000 0.03198 0.06016 = 0.04598 0.00079 -0.00694 -0.00393 C4 1 1.227812 0.450278 0.319947 11.00000 0.03735 0.05510 = 0.04829 -0.00113 -0.00996 -0.00487 N4 3 0.637991 0.635567 -0.051118 11.00000 0.06045 0.05750 = 0.05827 -0.00182 -0.01988 -0.00187 N2 3 1.112307 0.598034 0.239920 11.00000 0.06950 0.05388 = 0.06688 -0.00084 -0.03139 -0.00413 C16 1 0.422791 0.549777 -0.207996 11.00000 0.03782 0.04837 = 0.04866 0.00461 -0.00236 0.00005 C7 1 1.010810 0.484441 0.161357 11.00000 0.02719 0.05727 = 0.05083 0.00659 -0.00986 -0.00090 N5 3 0.539264 0.664483 -0.110884 11.00000 0.06546 0.05345 = 0.05939 -0.00073 -0.01856 0.00275 C13 1 0.838157 0.500468 0.053663 11.00000 0.03443 0.05430 = 0.05217 -0.00018 -0.00643 -0.00296 AFIX 43 H13 2 0.832729 0.580158 0.059922 11.00000 -1.20000 AFIX 0 C15 1 0.513872 0.569019 -0.143163 11.00000 0.03673 0.05294 = 0.05116 0.00638 -0.00081 0.00152 N3 3 1.024138 0.593038 0.175811 11.00000 0.06057 0.05493 = 0.06702 0.00109 -0.02929 0.00144 C6 1 1.143237 0.493069 0.257720 11.00000 0.03693 0.04952 = 0.05132 -0.00164 -0.00782 -0.00637 C9 1 0.935945 0.313179 0.092190 11.00000 0.06746 0.05727 = 0.05692 0.00160 -0.02176 0.00339 AFIX 43 H9 2 0.994083 0.266258 0.124363 11.00000 -1.20000 AFIX 0 C14 1 0.661674 0.525259 -0.052568 11.00000 0.03223 0.05704 = 0.04418 -0.00129 -0.00694 -0.00479 C11 1 0.767999 0.333089 -0.013082 11.00000 0.07283 0.06189 = 0.05003 -0.00525 -0.01727 0.00097 AFIX 43 H11 2 0.715308 0.299705 -0.051568 11.00000 -1.20000 AFIX 0 C17 1 0.340899 0.641525 -0.242714 11.00000 0.05855 0.05129 = 0.05577 0.00391 -0.00802 0.00514 AFIX 43 H17 2 0.341432 0.714817 -0.223753 11.00000 -1.20000 AFIX 0 C20 1 0.335801 0.425441 -0.300199 11.00000 0.06529 0.05935 = 0.05714 -0.00623 -0.00997 0.00016 AFIX 43 H20 2 0.334556 0.352165 -0.319201 11.00000 -1.20000 AFIX 0 C21 1 0.417168 0.441281 -0.237171 11.00000 0.05904 0.05309 = 0.05587 0.00335 -0.00975 0.00568 AFIX 43 H21 2 0.468579 0.378452 -0.214180 11.00000 -1.20000 AFIX 0 C12 1 0.757247 0.451544 -0.003274 11.00000 0.03604 0.06132 = 0.04524 0.00324 -0.00546 -0.00190 C10 1 0.857257 0.265080 0.034552 11.00000 0.09334 0.05470 = 0.06301 -0.00386 -0.02599 0.00445 AFIX 43 H10 2 0.864731 0.185601 0.027857 11.00000 -1.20000 AFIX 0 N1 3 1.363904 0.495081 0.428012 11.00000 0.08016 0.08884 = 0.05309 -0.00272 -0.02212 -0.00690 C3 1 1.241599 0.334096 0.333409 11.00000 0.07441 0.05478 = 0.06200 0.00042 -0.01717 -0.00889 AFIX 43 H3 2 1.199215 0.279683 0.302165 11.00000 -1.20000 AFIX 0 C5 1 1.293083 0.527354 0.368638 11.00000 0.06651 0.06203 = 0.05095 -0.00414 -0.01305 -0.00549 AFIX 43 H5 2 1.286908 0.606166 0.359170 11.00000 -1.20000 AFIX 0 C2 1 1.319543 0.299185 0.394190 11.00000 0.08919 0.06563 = 0.06711 0.01670 -0.01536 0.00291 AFIX 43 H2 2 1.333700 0.220814 0.403925 11.00000 -1.20000 AFIX 0 C18 1 0.258420 0.624123 -0.305520 11.00000 0.05207 0.06106 = 0.05937 0.01129 -0.01137 0.00577 AFIX 43 H18 2 0.203285 0.686224 -0.328001 11.00000 -1.20000 AFIX 0 C19 1 0.256104 0.517072 -0.335470 11.00000 0.03947 0.07537 = 0.05042 0.00287 -0.00884 -0.00452 C22 1 0.172136 0.500741 -0.404537 11.00000 0.06669 0.10397 = 0.05454 0.00142 -0.01792 -0.01053 AFIX 33 H22A 2 0.055360 0.530328 -0.407901 11.00000 -1.50000 H22B 2 0.169604 0.419729 -0.415279 11.00000 -1.50000 H22C 2 0.237754 0.541726 -0.434593 11.00000 -1.50000 AFIX 0 C1 1 1.374868 0.380172 0.439248 11.00000 0.07270 0.09025 = 0.05682 0.01149 -0.01315 0.00303 AFIX 43 H1 2 1.423368 0.355214 0.480437 11.00000 -1.20000 HKLF 4 REM exp_3265 in P21/c #14 REM R1 = 0.0824 for 2447 Fo > 4sig(Fo) and 0.1003 for all 3207 data REM 262 parameters refined using 0 restraints END WGHT 0.1485 0.2104 REM Highest difference peak 0.273, deepest hole -0.376, 1-sigma level 0.074 Q1 1 0.7617 0.4645 -0.1389 11.00000 0.05 0.27 Q2 1 0.8435 0.6010 -0.0801 11.00000 0.05 0.27 Q3 1 1.1928 0.3036 0.3930 11.00000 0.05 0.25 Q4 1 1.2548 0.4162 0.1825 11.00000 0.05 0.22 Q5 1 1.3281 0.4975 0.2291 11.00000 0.05 0.22 Q6 1 0.5809 0.4476 0.0245 11.00000 0.05 0.22 Q7 1 0.5989 0.4347 -0.2697 11.00000 0.05 0.22 Q8 1 0.2226 0.4474 -0.3012 11.00000 0.05 0.21 Q9 1 0.0370 0.4538 -0.4006 11.00000 0.05 0.21 Q10 1 0.2861 0.5633 -0.2107 11.00000 0.05 0.21 Q11 1 0.6483 0.5343 0.0808 11.00000 0.05 0.21 Q12 1 0.4605 0.6138 -0.0236 11.00000 0.05 0.21 Q13 1 1.2936 0.6221 0.2188 11.00000 0.05 0.20 Q14 1 0.2704 0.4809 -0.4386 11.00000 0.05 0.20 Q15 1 0.9180 0.5667 0.2647 11.00000 0.05 0.20 Q16 1 0.4028 0.5193 -0.3331 11.00000 0.05 0.20 Q17 1 0.3571 0.4851 -0.4359 11.00000 0.05 0.20 Q18 1 0.3519 0.4445 -0.4285 11.00000 0.05 0.19 Q19 1 0.4968 0.4173 -0.3313 11.00000 0.05 0.19 Q20 1 0.2500 0.5245 -0.1727 11.00000 0.05 0.19 REM The information below was added by Olex2. REM REM R1 = 0.0824 for 2447 Fo > 4sig(Fo) and 0.1003 for all 6869 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.27, deepest hole -0.38 REM Mean Shift 0, Max Shift 0. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1003 REM R1_gt = 0.0824 REM wR_ref = 0.2385 REM GOOF = 1.068 REM Shift_max = 0 REM Shift_mean = 0 REM Reflections_all = 6869 REM Reflections_gt = 2447 REM Parameters = n/a REM Hole = 0.27 REM Peak = -0.38 REM Flack = n/a ; loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x, y+1/2, -z+1/2' 3 '-x, -y, -z' 4 'x, -y-1/2, z-1/2' 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_refinement_flags _atom_site_occupancy _atom_site_symmetry_multiplicity O O1 1.0869(2) 0.41554(16) 0.21033(9) 0.0500(5) Uani d . 1 1 O O2 0.5872(2) 0.47643(16) -0.10943(8) 0.0494(5) Uani d . 1 1 C C8 0.9274(3) 0.4315(2) 0.10155(13) 0.0468(6) Uani d . 1 1 C C4 1.2278(3) 0.4503(2) 0.31995(13) 0.0479(7) Uani d . 1 1 N N4 0.6380(3) 0.6356(2) -0.05112(12) 0.0606(7) Uani d . 1 1 N N2 1.1123(4) 0.5980(2) 0.23992(13) 0.0661(8) Uani d . 1 1 C C16 0.4228(3) 0.5498(2) -0.20800(12) 0.0454(6) Uani d . 1 1 C C7 1.0108(3) 0.4844(2) 0.16136(13) 0.0461(6) Uani d . 1 1 N N5 0.5393(3) 0.6645(2) -0.11088(12) 0.0612(7) Uani d . 1 1 C C13 0.8382(3) 0.5005(2) 0.05366(13) 0.0477(7) Uani d . 1 1 H H13 0.8327 0.5802 0.0599 0.057 Uiso calc R 1 1 C C15 0.5139(3) 0.5690(2) -0.14316(14) 0.0473(6) Uani d . 1 1 N N3 1.0241(3) 0.5930(2) 0.17581(12) 0.0634(7) Uani d . 1 1 C C6 1.1432(3) 0.4931(2) 0.25772(13) 0.0468(6) Uani d . 1 1 C C9 0.9359(4) 0.3132(3) 0.09219(14) 0.0625(8) Uani d . 1 1 H H9 0.9941 0.2663 0.1244 0.075 Uiso calc R 1 1 C C14 0.6617(3) 0.5253(2) -0.05257(12) 0.0452(6) Uani d . 1 1 C C11 0.7680(4) 0.3331(3) -0.01308(14) 0.0632(8) Uani d . 1 1 H H11 0.7153 0.2997 -0.0516 0.076 Uiso calc R 1 1 C C17 0.3409(4) 0.6415(3) -0.24271(14) 0.0562(7) Uani d . 1 1 H H17 0.3414 0.7148 -0.2238 0.067 Uiso calc R 1 1 C C20 0.3358(4) 0.4254(3) -0.30020(15) 0.0617(8) Uani d . 1 1 H H20 0.3346 0.3522 -0.3192 0.074 Uiso calc R 1 1 C C21 0.4172(4) 0.4413(3) -0.23717(15) 0.0571(7) Uani d . 1 1 H H21 0.4686 0.3785 -0.2142 0.069 Uiso calc R 1 1 C C12 0.7572(3) 0.4515(3) -0.00327(13) 0.0482(6) Uani d . 1 1 C C10 0.8573(5) 0.2651(3) 0.03455(15) 0.0727(10) Uani d . 1 1 H H10 0.8647 0.1856 0.0279 0.087 Uiso calc R 1 1 N N1 1.3639(4) 0.4951(3) 0.42801(13) 0.0761(8) Uani d . 1 1 C C3 1.2416(4) 0.3341(3) 0.33341(15) 0.0654(8) Uani d . 1 1 H H3 1.1992 0.2797 0.3022 0.079 Uiso calc R 1 1 C C5 1.2931(4) 0.5274(3) 0.36864(14) 0.0612(8) Uani d . 1 1 H H5 1.2869 0.6062 0.3592 0.073 Uiso calc R 1 1 C C2 1.3195(5) 0.2992(3) 0.39419(16) 0.0756(10) Uani d . 1 1 H H2 1.3337 0.2208 0.4039 0.091 Uiso calc R 1 1 C C18 0.2584(4) 0.6241(3) -0.30552(14) 0.0587(8) Uani d . 1 1 H H18 0.2033 0.6862 -0.3280 0.070 Uiso calc R 1 1 C C19 0.2561(4) 0.5171(3) -0.33547(14) 0.0560(7) Uani d . 1 1 C C22 0.1721(4) 0.5007(4) -0.40454(15) 0.0768(10) Uani d . 1 1 H H22A 0.0554 0.5303 -0.4079 0.115 Uiso calc R 1 1 H H22B 0.1696 0.4197 -0.4153 0.115 Uiso calc R 1 1 H H22C 0.2378 0.5417 -0.4346 0.115 Uiso calc R 1 1 C C1 1.3749(5) 0.3802(3) 0.43925(17) 0.0746(10) Uani d . 1 1 H H1 1.4234 0.3552 0.4804 0.090 Uiso calc R 1 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 0.0458(11) 0.0516(11) 0.0487(11) -0.0032(8) -0.0131(8) -0.0007(8) O2 0.0465(11) 0.0522(10) 0.0465(10) 0.0010(8) -0.0086(8) 0.0027(8) C8 0.0320(13) 0.0602(16) 0.0460(14) -0.0039(11) -0.0069(10) 0.0008(11) C4 0.0374(14) 0.0551(15) 0.0483(15) -0.0049(11) -0.0100(11) -0.0011(12) N4 0.0604(16) 0.0575(15) 0.0583(14) -0.0019(12) -0.0199(11) -0.0018(11) N2 0.0695(18) 0.0539(14) 0.0669(16) -0.0041(12) -0.0314(13) -0.0008(12) C16 0.0378(14) 0.0484(14) 0.0487(15) 0.0001(10) -0.0024(11) 0.0046(11) C7 0.0272(13) 0.0573(16) 0.0508(15) -0.0009(10) -0.0099(10) 0.0066(11) N5 0.0655(17) 0.0534(14) 0.0594(14) 0.0027(11) -0.0186(11) -0.0007(11) C13 0.0344(14) 0.0543(15) 0.0522(15) -0.0030(11) -0.0064(11) -0.0002(12) C15 0.0367(14) 0.0529(15) 0.0512(15) 0.0015(11) -0.0008(11) 0.0064(12) N3 0.0606(16) 0.0549(14) 0.0670(16) 0.0014(11) -0.0293(12) 0.0011(11) C6 0.0369(14) 0.0495(14) 0.0513(15) -0.0064(11) -0.0078(11) -0.0016(11) C9 0.067(2) 0.0573(17) 0.0569(17) 0.0034(14) -0.0218(13) 0.0016(14) C14 0.0322(13) 0.0570(15) 0.0442(14) -0.0048(11) -0.0069(10) -0.0013(11) C11 0.073(2) 0.0619(18) 0.0500(16) 0.0010(15) -0.0173(13) -0.0052(13) C17 0.0586(18) 0.0513(15) 0.0558(16) 0.0051(13) -0.0080(12) 0.0039(12) C20 0.065(2) 0.0594(18) 0.0571(18) 0.0002(14) -0.0100(14) -0.0062(14) C21 0.0590(18) 0.0531(16) 0.0559(16) 0.0057(13) -0.0098(13) 0.0033(13) C12 0.0360(14) 0.0613(15) 0.0452(14) -0.0019(11) -0.0055(10) 0.0032(12) C10 0.093(3) 0.0547(17) 0.0630(18) 0.0045(16) -0.0260(16) -0.0039(15) N1 0.080(2) 0.089(2) 0.0531(16) -0.0069(15) -0.0221(13) -0.0027(14) C3 0.074(2) 0.0548(17) 0.0620(18) -0.0089(14) -0.0172(14) 0.0004(14) C5 0.067(2) 0.0620(17) 0.0509(16) -0.0055(15) -0.0130(13) -0.0041(13) C2 0.089(3) 0.066(2) 0.067(2) 0.0029(18) -0.0154(17) 0.0167(16) C18 0.0521(17) 0.0611(17) 0.0594(17) 0.0058(13) -0.0114(13) 0.0113(13) C19 0.0395(15) 0.0754(19) 0.0504(16) -0.0045(13) -0.0088(12) 0.0029(14) C22 0.067(2) 0.104(3) 0.0545(19) -0.0105(18) -0.0179(15) 0.0014(18) C1 0.073(2) 0.090(2) 0.0568(18) 0.0030(19) -0.0132(15) 0.0115(18) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C6 O1 C7 102.7(2) C15 O2 C14 102.9(2) C13 C8 C7 119.7(3) C9 C8 C7 120.5(2) C9 C8 C13 119.8(2) C3 C4 C6 121.7(2) C3 C4 C5 117.9(3) C5 C4 C6 120.3(3) C14 N4 N5 106.2(2) C6 N2 N3 106.4(2) C17 C16 C15 120.1(3) C21 C16 C15 121.4(2) C21 C16 C17 118.5(3) O1 C7 C8 119.4(2) N3 C7 O1 112.4(2) N3 C7 C8 128.2(3) C15 N5 N4 106.3(2) C8 C13 H13 119.8 C12 C13 C8 120.4(3) C12 C13 H13 119.8 O2 C15 C16 118.6(2) N5 C15 O2 112.3(3) N5 C15 C16 129.2(3) C7 N3 N2 105.7(2) O1 C6 C4 118.8(2) N2 C6 O1 112.7(2) N2 C6 C4 128.6(3) C8 C9 H9 120.3 C8 C9 C10 119.4(3) C10 C9 H9 120.3 O2 C14 C12 119.0(2) N4 C14 O2 112.3(2) N4 C14 C12 128.6(2) C12 C11 H11 120.2 C10 C11 H11 120.2 C10 C11 C12 119.6(3) C16 C17 H17 119.9 C18 C17 C16 120.2(3) C18 C17 H17 119.9 C21 C20 H20 119.5 C21 C20 C19 121.1(3) C19 C20 H20 119.5 C16 C21 H21 119.7 C20 C21 C16 120.7(3) C20 C21 H21 119.7 C13 C12 C14 119.6(3) C13 C12 C11 119.7(3) C11 C12 C14 120.6(2) C9 C10 H10 119.5 C11 C10 C9 121.0(3) C11 C10 H10 119.5 C5 N1 C1 116.3(3) C4 C3 H3 120.6 C4 C3 C2 118.9(3) C2 C3 H3 120.6 C4 C5 H5 118.1 N1 C5 C4 123.9(3) N1 C5 H5 118.1 C3 C2 H2 120.4 C1 C2 C3 119.2(3) C1 C2 H2 120.4 C17 C18 H18 119.2 C19 C18 C17 121.6(3) C19 C18 H18 119.2 C20 C19 C22 121.1(3) C18 C19 C20 117.9(3) C18 C19 C22 120.9(3) C19 C22 H22A 109.5 C19 C22 H22B 109.5 C19 C22 H22C 109.5 H22A C22 H22B 109.5 H22A C22 H22C 109.5 H22B C22 H22C 109.5 N1 C1 C2 123.8(3) N1 C1 H1 118.1 C2 C1 H1 118.1 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1 C7 1.362(3) ? O1 C6 1.356(3) ? O2 C15 1.362(3) ? O2 C14 1.363(3) ? C8 C7 1.454(3) ? C8 C13 1.387(4) ? C8 C9 1.381(4) ? C4 C6 1.453(3) ? C4 C3 1.371(4) ? C4 C5 1.389(4) ? N4 N5 1.410(3) y N4 C14 1.287(3) ? N2 N3 1.412(3) y N2 C6 1.280(4) ? C16 C15 1.450(4) ? C16 C17 1.389(4) ? C16 C21 1.385(4) ? C7 N3 1.289(4) ? N5 C15 1.288(4) ? C13 H13 0.9300 ? C13 C12 1.382(4) ? C9 H9 0.9300 ? C9 C10 1.383(4) ? C14 C12 1.458(4) ? C11 H11 0.9300 ? C11 C12 1.385(4) ? C11 C10 1.377(4) ? C17 H17 0.9300 ? C17 C18 1.386(4) ? C20 H20 0.9300 ? C20 C21 1.384(4) ? C20 C19 1.387(4) ? C21 H21 0.9300 ? C10 H10 0.9300 ? N1 C5 1.330(4) ? N1 C1 1.347(4) ? C3 H3 0.9300 ? C3 C2 1.382(4) ? C5 H5 0.9300 ? C2 H2 0.9300 ? C2 C1 1.349(5) ? C18 H18 0.9300 ? C18 C19 1.378(4) ? C19 C22 1.501(4) ? C22 H22A 0.9600 ? C22 H22B 0.9600 ? C22 H22C 0.9600 ? C1 H1 0.9300 ? 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 O1 C7 N3 N2 -1.4(3) O2 C14 C12 C13 177.9(2) O2 C14 C12 C11 -1.9(4) C8 C7 N3 N2 178.5(2) C8 C13 C12 C14 179.0(2) C8 C13 C12 C11 -1.1(4) C8 C9 C10 C11 -1.2(5) C4 C3 C2 C1 2.1(5) N4 N5 C15 O2 0.5(3) N4 N5 C15 C16 -178.8(2) N4 C14 C12 C13 -0.7(4) N4 C14 C12 C11 179.5(3) C16 C17 C18 C19 -0.6(4) C7 O1 C6 C4 177.9(2) C7 O1 C6 N2 -2.2(3) C7 C8 C13 C12 -179.6(2) C7 C8 C9 C10 -179.3(3) N5 N4 C14 O2 0.5(3) N5 N4 C14 C12 179.2(3) C13 C8 C7 O1 175.1(2) C13 C8 C7 N3 -4.9(4) C13 C8 C9 C10 1.0(4) C15 O2 C14 N4 -0.2(3) C15 O2 C14 C12 -179.0(2) C15 C16 C17 C18 178.0(2) C15 C16 C21 C20 -177.3(2) N3 N2 C6 O1 1.4(3) N3 N2 C6 C4 -178.6(2) C6 O1 C7 C8 -177.8(2) C6 O1 C7 N3 2.2(3) C6 C4 C3 C2 -178.3(3) C6 C4 C5 N1 176.4(3) C6 N2 N3 C7 0.0(3) C9 C8 C7 O1 -4.7(4) C9 C8 C7 N3 175.3(3) C9 C8 C13 C12 0.2(4) C14 O2 C15 C16 179.2(2) C14 O2 C15 N5 -0.2(3) C14 N4 N5 C15 -0.6(3) C17 C16 C15 O2 177.6(2) C17 C16 C15 N5 -3.1(4) C17 C16 C21 C20 1.7(4) C17 C18 C19 C20 1.5(4) C17 C18 C19 C22 -177.6(3) C21 C16 C15 O2 -3.4(4) C21 C16 C15 N5 175.9(3) C21 C16 C17 C18 -1.1(4) C21 C20 C19 C18 -0.8(5) C21 C20 C19 C22 178.3(3) C12 C11 C10 C9 0.2(5) C10 C11 C12 C13 0.9(4) C10 C11 C12 C14 -179.2(3) C3 C4 C6 O1 -4.4(4) C3 C4 C6 N2 175.7(3) C3 C4 C5 N1 -1.8(5) C3 C2 C1 N1 -2.2(6) C5 C4 C6 O1 177.5(2) C5 C4 C6 N2 -2.4(4) C5 C4 C3 C2 -0.2(5) C5 N1 C1 C2 0.3(6) C19 C20 C21 C16 -0.8(5) C1 N1 C5 C4 1.8(5) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 0 0 2 24261.7 291.044 0 0 3 -0.96126 5.33373 0 0 4 3352.63 155.212 0 0 5 7.27431 10.8227 0 0 6 30355.3 588.345 0 0 7 29.0883 25.1456 0 0 7 0.06875 5.20223 0 0 8 4256.09 270.05 0 0 8 3232.35 131.887 0 0 9 2.6016 7.38193 0 0 10 875.746 80.246 0 0 10 830.44 66.8058 0 0 11 16.1744 13.2918 0 0 11 10.247 11.1249 0 0 12 1371.4 96.9753 0 0 12 1278.88 108.552 0 0 13 0.77909 9.11548 0 0 13 -3.7357 12.5935 0 0 14 5886.02 227.399 0 0 15 0.38734 7.35209 0 0 16 835.03 91.3612 0 0 16 1179.39 161.796 0 0 17 -20.629 37.2758 0 0 17 16.2368 10.8242 0 0 18 3662.43 285.773 0 0 19 -23.9358 33.5101 0 0 20 4152.67 292.261 0 0 21 25.6899 25.4153 0 0 22 141.834 47.3566 0 0 23 9.00149 17.6495 0 0 24 12.2749 6.66497 0 1 0 4.542 4.58967 0 1 1 46370.3 364.722 0 1 2 1895.99 86.9309 0 1 3 8457.06 215.225 0 1 4 20022.4 381.032 0 1 5 7182.41 262.361 0 -1 -5 6550.79 115.5 0 -1 6 135.948 41.4548 0 -1 -6 124.072 17.4987 0 1 6 130.432 24.2742 0 -1 6 102.139 15.4946 0 1 6 122.949 39.2474 0 -1 7 96.0058 21.1566 0 -1 7 100.757 17.0518 0 -1 -7 105.935 17.9201 0 1 7 129.077 48.8126 0 -1 7 129.271 43.3361 0 1 7 114.079 24.1363 0 -1 8 3473.83 135.479 0 1 8 3529.79 140.804 0 -1 8 3335.64 109.094 0 -1 9 23216.9 379.985 0 -1 9 22456.1 313.197 0 1 9 23427.9 386.269 0 -1 10 8805.03 213.091 0 1 10 8788.63 254.854 0 1 11 10766.4 300.102 0 -1 11 10539 249.859 0 -1 12 328.021 47.2295 0 1 12 302.546 51.4835 0 1 13 38.5356 15.7727 0 -1 13 33.5131 15.1387 0 1 13 38.8206 23.4138 0 1 14 1190.63 101.868 0 -1 14 1166.28 98.4418 0 1 14 1102.26 111.573 0 1 15 1316.41 112.614 0 1 15 1431.04 132.304 0 -1 15 1340.11 107.419 0 -1 16 200.696 64.9729 0 1 16 194.892 46.9042 0 1 16 158.694 57.2176 0 1 17 948.62 149.171 0 -1 17 835.167 113.125 0 1 17 648.803 83.9098 0 -1 17 756.605 126.821 0 1 18 3861.04 296.82 0 1 18 2893.2 179.31 0 -1 18 3605.9 279.037 0 1 19 6847.92 388.896 0 -1 19 6099.73 357.992 0 -1 20 222.501 63.3375 0 1 20 221.164 63.5364 0 -1 21 375.805 80.4311 0 1 21 375.155 82.6358 0 -1 22 81.3545 32.3424 0 1 22 62.034 27.3326 0 -1 23 -7.01545 10.9001 0 1 23 30.7296 21.8393 0 1 24 0.07352 10.6833 0 -2 1 63264.1 530.379 0 -2 -1 62540.7 538.623 0 -2 -2 31855.7 400.537 0 2 3 47891.5 599.443 0 2 4 2827.29 107.372 0 2 4 2592.6 154.589 0 2 5 644.515 84.5594 0 2 5 583.222 51.7016 0 2 6 3098.52 210.685 0 2 6 3086.75 128.641 0 -2 -6 2713.52 87.0177 0 -2 6 2702.83 85.4175 0 2 7 647.965 62.3293 0 -2 7 585.387 43.0363 0 -2 -7 661.375 46.6838 0 -2 7 812.872 103.034 0 2 7 745.55 114.122 0 -2 -8 3410.02 115.73 0 2 8 3237.67 143.019 0 -2 8 3173.78 109.011 0 -2 9 8662.81 194.148 0 2 9 8717.39 241.594 0 2 10 1521.47 106.437 0 -2 10 1524.71 88.3996 0 2 11 175.045 39.4167 0 -2 11 189.822 33.3203 0 2 12 1314.6 109.742 0 -2 12 1336.17 93.5965 0 2 13 2276.68 151.394 0 2 14 714.907 78.9241 0 2 14 745.873 89.0326 0 2 15 175.669 41.8666 0 2 15 181.416 46.0566 0 2 16 1612.82 191.937 0 -2 16 1414.97 147.673 0 2 16 1113.98 118.127 0 2 16 1118.63 107.007 0 -2 16 1666.1 191.118 0 -2 17 2529.86 198.091 0 -2 17 2758.98 246.766 0 2 17 2230.72 156.292 0 2 18 1207.27 167.734 0 -2 18 1065.73 149.134 0 2 18 869.484 98.2557 0 -2 18 968.978 120.578 0 2 19 366.925 94.5875 0 -2 19 365.214 85.2125 0 -2 19 321.54 68.2085 0 -2 20 621.459 89.0842 0 2 20 842.099 132.961 0 -2 20 706.462 111.528 0 -2 21 424.139 83.659 0 2 21 463.234 92.8477 0 -2 22 -11.2626 10.2295 0 2 22 2.50809 11.1322 0 2 23 -24.6524 19.2497 0 2 24 28.9469 16.5357 0 -3 0 10.7638 6.33266 0 -3 -1 2316.66 122.471 0 -3 -1 2441.67 74.4868 0 -3 1 2435.65 123.471 0 3 1 2452.28 143.503 0 -3 2 3027.47 142.281 0 -3 -2 3035.69 141.917 0 3 2 3368.74 182.117 0 -3 -2 3164.25 84.9614 0 -3 -3 1157.57 91.4984 0 -3 -3 1283.22 55.3232 0 3 4 728.587 58.2399 0 -3 -4 669.429 41.1563 0 -3 -4 616.762 72.7364 0 -3 -4 645.135 40.1297 0 -3 -5 6536.76 255.505 0 -3 -5 6875.8 136.087 0 -3 -5 6848.34 138.707 0 -3 -6 2574.78 91.3152 0 3 6 2723.49 127.361 0 -3 -6 2508.97 172.681 0 3 6 2857.53 217.31 0 3 7 899.21 77.1614 0 -3 7 922.064 55.9325 0 -3 -7 939.903 60.053 0 3 8 6311.18 214.086 0 -3 -8 6551.93 172.717 0 -3 8 6436.18 162.423 0 3 9 2282.9 131.369 0 -3 -9 2243.78 109.045 0 -3 9 2427.82 106.867 0 3 10 4054.01 175.607 0 3 11 246.773 45.356 0 3 12 657.644 77.544 0 3 13 1016.03 100.955 0 3 14 2744.98 171.254 0 3 15 219.992 49.6978 0 -3 15 316.977 77.1472 0 3 15 350.126 86.6515 0 3 15 223.132 44.8325 0 -3 16 4175.88 299.146 0 -3 16 4041.54 255.083 0 3 16 3420.55 201.842 0 3 16 3339.79 182.893 0 -3 17 63.5413 30.9897 0 3 17 107.703 49.521 0 3 17 31.0261 15.3482 0 3 17 42.0058 20.5171 0 -3 17 43.7638 26.7249 0 -3 18 5375.29 328.925 0 -3 18 5351.64 287.868 0 -3 19 3525.57 255.647 0 -3 19 3523.14 226.572 0 3 20 609.741 112.094 0 -3 20 481.798 78.8953 0 -3 20 542.034 95.213 0 3 21 19.3606 28.0526 0 3 22 5.62315 13.6777 0 3 23 66.7705 30.3059 0 3 24 67.1145 25.3015 0 -4 0 6780.38 151.183 0 -4 0 6895.64 232.359 0 -4 1 10095.1 188.569 0 -4 -1 10183.8 182.821 0 4 1 9565.54 328.576 0 -4 -1 9715.27 283.024 0 4 2 22888.6 549.41 0 -4 -2 22723 269.04 0 -4 2 23894.5 445.665 0 -4 3 2051.01 132.569 0 -4 -3 1686.66 124.817 0 -4 -3 1853.12 77.1401 0 4 3 2070.29 176.343 0 -4 -4 18682.1 440.679 0 -4 4 20104.2 441.334 0 4 4 19588 333.503 0 -4 -4 19439.4 259.002 0 -4 -4 19677.6 248.12 0 -4 -5 265.612 30.5563 0 -4 -5 278.709 32.1827 0 4 5 258.522 40.364 0 -4 -5 286.631 58.9278 0 4 6 1246.91 92.2838 0 -4 -6 1130.73 65.3128 0 -4 -6 1184.68 69.9018 0 4 7 20298.2 380.234 0 -4 -7 21744.3 317.679 0 4 8 707.115 74.1322 0 -4 -8 886.597 68.9127 0 4 9 884.572 85.7657 0 -4 -9 1094.82 81.9006 0 -4 -10 472.342 56.2334 0 4 10 344.295 53.7528 0 4 11 8.65265 10.2212 0 4 12 207.789 42.6585 0 4 13 4078.33 198.249 0 4 14 135.223 37.5518 0 4 15 2430.92 164.524 0 4 15 3454.41 270.253 0 -4 15 3153.88 254.674 0 -4 15 2968.29 220.982 0 4 16 682.705 125.153 0 4 16 441.529 70.2419 0 -4 16 613.962 100.671 0 -4 16 563.686 106.378 0 4 16 456.252 67.3426 0 -4 17 -9.78311 22.4819 0 -4 17 18.1901 21.5297 0 4 17 27.6826 37.2696 0 4 17 3.41146 12.7105 0 4 18 448.917 100.773 0 -4 18 348.545 73.6449 0 4 19 9.86564 30.1068 0 4 20 58.5273 42.765 0 4 21 51.2014 29.5432 0 4 22 -24.0744 27.0657 0 4 23 37.859 20.7178 0 -5 0 2.09137 5.46236 0 -5 -1 177.019 27.3557 0 -5 1 198.691 30.6958 0 -5 -1 206.264 44.3431 0 -5 2 1993.65 96.6022 0 -5 -2 1857.32 89.5371 0 5 2 1968.02 176.254 0 -5 -2 1799.59 135.929 0 -5 -3 18517.2 279.465 0 -5 -3 18405 258.81 0 -5 -4 4185.07 130.242 0 5 4 4145.71 172.489 0 -5 -4 4087.66 134.123 0 5 5 743.234 74.99 0 -5 -5 841.38 60.9335 0 -5 -5 863.696 62.8127 0 -5 -6 4934.68 149.826 0 5 6 4824.54 198.057 0 -5 -6 5102.65 159.396 0 5 7 239.308 45.1326 0 -5 -7 278.915 39.8371 0 -5 -8 2109.27 118.465 0 5 8 1642.19 118.038 0 -5 -9 895.252 81.6127 0 5 9 682.891 79.0474 0 5 10 492.874 67.4929 0 -5 -10 647.752 71.819 0 5 11 37.005 16.009 0 5 12 168.509 40.8871 0 5 13 2443.87 154.585 0 5 14 844.221 126.164 0 -5 14 759.156 112.458 0 5 14 515.044 73.5681 0 5 15 962.194 141.922 0 -5 15 775.451 115.926 0 5 15 661.347 84.2586 0 5 16 4788.2 215.381 0 5 16 7337.95 404.927 0 5 17 2.33934 18.9307 0 5 18 2345.68 228.621 0 5 19 1029.57 146.401 0 5 20 157.445 55.3377 0 5 21 16.1632 22.1234 0 5 22 54.9928 22.0639 0 5 23 34.2097 18.483 0 -6 0 9569.93 233.879 0 -6 -1 2119.54 90.4847 0 -6 -1 2161 110.65 0 -6 1 2253.29 113.084 0 -6 2 20137.2 344.816 0 -6 -2 19929.2 334.367 0 -6 -2 20044.3 290.889 0 -6 3 -7.02893 12.0387 0 -6 -3 10.7002 9.69214 0 -6 -3 4.8019 9.95402 0 -6 -4 10342.3 228.841 0 6 4 10159.3 305.44 0 -6 4 10229.5 256.855 0 -6 -4 10027.1 236.741 0 6 5 3140.65 170.767 0 -6 -5 2933.76 128.05 0 -6 -5 3019.63 130.277 0 -6 -6 2994.05 134.506 0 6 6 2844.18 166.091 0 -6 -7 1513.59 102.13 0 6 7 1269.02 111.65 0 6 8 584.837 74.4355 0 -6 -8 720.349 74.57 0 -6 -9 1093.75 96.8974 0 6 9 832.037 91.795 0 -6 -10 1464.22 117.354 0 6 10 1083.71 104.696 0 6 11 122.348 35.2804 0 6 12 3586.5 234.95 0 6 13 927.545 127.422 0 6 14 1030.23 140.129 0 6 15 759.347 124.657 0 -6 15 803.379 103.672 0 6 16 48.0021 27.6985 0 6 17 1045.63 153.848 0 6 18 1542.43 182.81 0 6 19 -35.7105 34.2513 0 -6 -20 6.98327 7.56779 0 6 20 32.0889 28.7569 0 6 21 91.1641 37.9132 0 6 22 154.913 39.6733 0 -7 0 1.65204 9.51058 0 -7 -1 740.722 60.1961 0 -7 -1 624.916 67.715 0 -7 1 633.078 67.3137 0 -7 2 292.605 46.8491 0 -7 -2 310.652 46.8252 0 -7 -2 334.793 41.7072 0 -7 -3 3816.09 163.891 0 -7 -3 4000.05 152.072 0 -7 3 3853.12 168.859 0 -7 -4 5.49093 5.34077 0 -7 -4 2.7669 8.4189 0 -7 4 -1.88003 6.98648 0 7 4 -5.92325 13.9282 0 7 5 1346.48 122.748 0 -7 5 1388.9 107.253 0 -7 -5 1396.84 97.1532 0 -7 -6 47.8304 19.5167 0 7 6 34.141 23.1417 0 -7 6 13.8558 11.9401 0 -7 7 383.608 60.2181 0 -7 -7 394.316 57.6956 0 -7 8 474.65 67.3049 0 -7 -8 461.257 64.8301 0 -7 -9 951.93 95.6694 0 -7 9 941.456 99.7131 0 -7 10 179.219 45.1132 0 7 11 74.8745 32.3453 0 -7 11 71.6293 30.4567 0 -7 12 799.075 103.116 0 7 12 631.562 102.537 0 -7 13 3321.8 213.806 0 7 13 2742.24 223.387 0 7 14 855.303 131.031 0 7 15 40.4534 27.3159 0 7 16 11.5125 28.1836 0 7 17 1038.82 148.278 0 7 18 35.5766 31.3783 0 7 19 301.764 68.1294 0 7 20 190.853 52.7747 0 -7 -20 120.86 28.2584 0 7 21 17.4375 21.2862 0 -8 0 15.1082 8.70624 0 -8 1 4107.57 191.8 0 -8 -1 4010.11 188.626 0 -8 2 1348.48 111.067 0 -8 -2 1338.25 108.096 0 -8 3 1957.55 134.201 0 -8 -3 2047.29 119.517 0 -8 -3 1865.76 127.306 0 -8 -4 461.832 58.6599 0 -8 4 409.281 61.7741 0 -8 -5 123.257 31.0355 0 -8 5 112.272 33.0229 0 -8 -6 1897.49 129.646 0 -8 6 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311.026 2 -9 9 3.59532 20.1684 2 9 9 9.87787 25.8847 2 -9 10 16.9613 19.4418 2 9 10 50.0723 34.4018 2 9 11 493 99.3108 2 -9 11 373.809 64.8716 2 9 12 1469.81 169.016 2 9 13 12.5081 18.374 2 9 14 367.812 82.6454 2 9 15 84.4588 41.6264 2 9 16 9.19815 26.1432 2 9 17 -8.64609 14.5047 2 -10 -17 84.5306 21.3363 2 10 -17 124.629 26.1375 2 10 -16 29.55 14.617 2 -10 -16 18.8696 9.40853 2 10 -15 221.531 43.5903 2 -10 -15 232.995 43.6985 2 10 -14 32.1213 17.78 2 -10 -14 21.4636 15.0399 2 -10 -13 29.1616 17.8937 2 10 -13 51.9419 24.3154 2 -10 -12 866.874 97.9131 -2 -10 12 777.054 72.5322 2 10 -12 952.189 107.718 2 -10 -11 2015.9 155.403 2 10 -11 2018.59 159.66 -2 -10 11 1862.09 120.71 2 10 -10 9.56589 19.9737 2 -10 -10 30.6797 21.0629 2 10 -9 75.2927 33.5876 2 -10 -9 135.046 43.7071 2 10 -8 12.8539 15.6829 2 -10 -8 32.4901 20.1959 2 -10 -7 24.0166 19.8312 2 10 -7 21.5142 22.7947 2 10 -6 843.309 108.015 2 10 -5 611.437 92.0634 2 10 -4 544.814 87.7085 2 10 -3 7.10257 9.91493 2 -10 -3 11.3348 13.8023 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