#------------------------------------------------------------------------------ #$Date: 2018-03-28 08:19:18 +0300 (Wed, 28 Mar 2018) $ #$Revision: 207159 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/91/1549162.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_1549162 loop_ _publ_author_name 'Zorina-Tikhonova, Ekaterina N.' 'Chistyakov, Aleksandr S.' 'Kiskin, Mikhail A.' 'Sidorov, Aleksei A.' 'Dorovatovskii, Pavel V.' 'Zubavichus, Yan V.' 'Voronova, Eugenia D.' 'Godovikov, Ivan A.' 'Korlyukov, Alexander A.' 'Eremenko, Igor L.' 'Vologzhanina, Anna V.' _publ_section_title ; Exploitation of knowledge databases in the synthesis of zinc(II) malonates with photo-sensitive and photo-insensitive N,N'-containing linkers ; _journal_issue 3 _journal_name_full IUCrJ _journal_page_first ; ; _journal_paper_doi 10.1107/S2052252518001641 _journal_volume 5 _journal_year 2018 _chemical_formula_moiety 'C17 H16 N2 O4 Zn, H2 O' _chemical_formula_sum 'C17 H18 N2 O5 Zn' _chemical_formula_weight 395.70 _chemical_name_systematic ; Catena((mu-Dimethylmalonato-O,O')(mu-1,2-bis(4-pyridine)ethylene)- zinc(II) monohydrate) ; _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 mixed _atom_sites_solution_primary dual _audit_creation_date 2016-10-19 _audit_creation_method ; Olex2 1.2 (compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227) ; _cell_angle_alpha 90 _cell_angle_beta 117.282(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.2852(11) _cell_length_b 10.4999(14) _cell_length_c 21.684(3) _cell_measurement_reflns_used 3437 _cell_measurement_temperature 120 _cell_measurement_theta_max 29.66 _cell_measurement_theta_min 2.21 _cell_volume 1676.5(4) _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 120 _diffrn_detector_area_resol_mean 8 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measurement_device_type 'Bruker SMART APEX CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0607 _diffrn_reflns_av_unetI/netI 0.0601 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.987 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 19935 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.987 _diffrn_reflns_theta_full 28.000 _diffrn_reflns_theta_max 31.498 _diffrn_reflns_theta_min 2.114 _diffrn_source 'sealed tube' _exptl_absorpt_coefficient_mu 1.496 _exptl_absorpt_correction_T_max 0.7462 _exptl_absorpt_correction_T_min 0.6453 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0774 before and 0.0550 after correction. The Ratio of minimum to maximum transmission is 0.8648. The \l/2 correction factor is 0.00150. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.568 _exptl_crystal_description prism _exptl_crystal_F_000 816 _exptl_crystal_size_max 0.53 _exptl_crystal_size_mid 0.49 _exptl_crystal_size_min 0.26 _refine_diff_density_max 1.031 _refine_diff_density_min -0.756 _refine_diff_density_rms 0.110 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.998 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 236 _refine_ls_number_reflns 5502 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 0.998 _refine_ls_R_factor_all 0.0726 _refine_ls_R_factor_gt 0.0512 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0150P)^2^+5.2300P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0948 _refine_ls_wR_factor_ref 0.1013 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4217 _reflns_number_total 5502 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file lq5010.cif _cod_data_source_block 2 _cod_database_code 1549162 _shelxl_version_number 2014-3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1. Others Fixed Uiso: H1(0.019) H2(0.019) H4(0.021) H5(0.019) H6(0.02) H7(0.021) H8(0.019) H9(0.021) H11(0.018) H12(0.017) H16A(0.035) H16B(0.035) H16C(0.035) H17A(0.037) H17B(0.037) H17C(0.037) Fixed X: H1(-0.833) H2(-0.6864) H4(-0.5303) H5(-0.6763) H6(-0.442) H7(- 1.0342) H8(-1.0156) H9(-1.0301) H11(-0.9703) H12(-0.9433) H16A(-0.7289) H16B(- 0.5825) H16C(-0.5195) H17A(-0.3792) H17B(-0.4276) H17C(-0.4923) Fixed Y: H1(0.7562) H2(0.9287) H4(0.6997) H5(0.533) H6(0.921) H7(0.0909) H8(0.4662) H9(0.3097) H11(0.0454) H12(0.2086) H16A(0.3903) H16B(0.2897) H16C(0.4058) H17A(0.2616) H17B(0.1444) H17C(0.1432) Fixed Z: H1(0.3004) H2(0.369) H4(0.5375) H5(0.4636) H6(0.5576) H7(0.5393) H8(0.437) H9(0.5091) H11(0.3854) H12(0.3195) H16A(0.1644) H16B(0.1655) H16C(0.2193) H17A(0.3214) H17B(0.2686) H17C(0.3277) ; _shelx_res_file ; TITL a_a.res in P2(1)/c REM Old TITL a in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.087, Rweak 0.008, Alpha 0.044, Orientation as input REM Formula found by SHELXT: C17 N3 O4 Zn CELL 0.71073 8.2852 10.4999 21.6837 90 117.282 90 ZERR 4 0.0011 0.0014 0.0027 0 0.003 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O Zn UNIT 68 72 8 20 4 DFIX 0.85 0.003 O5 H5a O5 H5b L.S. 4 PLAN 20 TEMP -153.15 BIND N2 Zn1 BOND $H list 4 MORE -1 CONF fmap 2 acta 56 OMIT -3 1 2 OMIT 0 1 14 OMIT -5 3 5 OMIT -1 6 27 OMIT -3 4 3 OMIT 0 2 15 OMIT 2 4 13 OMIT -5 1 13 OMIT 5 2 9 OMIT -6 1 5 OMIT 2 1 12 OMIT 3 4 11 OMIT -5 3 18 OMIT 1 4 13 OMIT -3 7 16 REM REM REM WGHT 0.015000 5.230000 FVAR 0.57064 ZN1 5 -0.940096 0.491854 0.314247 11.00000 0.01379 0.00727 = 0.01406 0.00000 0.00760 -0.00049 O1 4 -0.873371 0.398975 0.250404 11.00000 0.01515 0.01267 = 0.01703 -0.00148 0.00882 0.00185 O2 4 -0.624461 0.367340 0.348889 11.00000 0.01982 0.01985 = 0.01649 -0.00308 0.00566 -0.00084 O3 4 -0.846168 0.138893 0.146116 11.00000 0.02304 0.02311 = 0.02162 -0.00758 0.01490 -0.00502 O4 4 -0.848578 0.098356 0.246327 11.00000 0.01480 0.01217 = 0.01668 -0.00127 0.00791 -0.00274 N1 3 -0.770543 0.629165 0.375538 11.00000 0.01120 0.01036 = 0.01550 -0.00152 0.00586 -0.00078 N2 3 -0.976973 0.352782 0.371740 11.00000 0.01353 0.01069 = 0.01492 0.00058 0.00742 0.00022 C1 1 -0.770297 0.745249 0.349322 11.00000 0.01595 0.01444 = 0.01662 -0.00086 0.00742 -0.00143 AFIX 43 H1 2 -0.833037 0.756245 0.300424 11.00000 -1.20000 AFIX 0 C2 1 -0.683841 0.848532 0.389772 11.00000 0.01683 0.01085 = 0.01843 -0.00139 0.00730 -0.00173 AFIX 43 H2 2 -0.686365 0.928672 0.369011 11.00000 -1.20000 AFIX 0 C3 1 -0.591888 0.834521 0.461958 11.00000 0.01438 0.01364 = 0.01727 -0.00262 0.00827 -0.00156 C4 1 -0.591460 0.713664 0.488779 11.00000 0.01903 0.01637 = 0.01529 0.00053 0.00712 -0.00066 AFIX 43 H4 2 -0.530344 0.699670 0.537467 11.00000 -1.20000 AFIX 0 C5 1 -0.679798 0.614982 0.444479 11.00000 0.01645 0.01173 = 0.01750 0.00044 0.00669 -0.00049 AFIX 43 H5 2 -0.676326 0.533040 0.463625 11.00000 -1.20000 AFIX 0 C6 1 -0.502159 0.939788 0.509434 11.00000 0.01816 0.01615 = 0.01412 -0.00403 0.00683 -0.00313 AFIX 43 H6 2 -0.442000 0.921026 0.557648 11.00000 -1.20000 AFIX 0 C7 1 -1.010432 0.062654 0.502655 11.00000 0.02215 0.01583 = 0.01900 0.00370 0.01349 -0.00009 AFIX 43 H7 2 -1.034191 0.090897 0.539326 11.00000 -1.20000 AFIX 0 C8 1 -1.003406 0.379584 0.427086 11.00000 0.02222 0.01155 = 0.01757 -0.00052 0.01249 0.00013 AFIX 43 H8 2 -1.015636 0.466157 0.436979 11.00000 -1.20000 AFIX 0 C9 1 -1.013480 0.286559 0.470051 11.00000 0.02373 0.01472 = 0.01883 -0.00061 0.01405 -0.00042 AFIX 43 H9 2 -1.030088 0.309654 0.509126 11.00000 -1.20000 AFIX 0 C10 1 -0.999349 0.159180 0.456195 11.00000 0.01504 0.01276 = 0.01808 0.00284 0.00859 -0.00029 C11 1 -0.976535 0.131410 0.397796 11.00000 0.01956 0.00943 = 0.01968 0.00091 0.01181 -0.00038 AFIX 43 H11 2 -0.970278 0.045415 0.385441 11.00000 -1.20000 AFIX 0 C12 1 -0.963139 0.229121 0.358179 11.00000 0.01754 0.01295 = 0.01653 -0.00081 0.01129 -0.00122 AFIX 43 H12 2 -0.943251 0.208561 0.319535 11.00000 -1.20000 AFIX 0 C13 1 -0.716337 0.348502 0.286219 11.00000 0.01593 0.00913 = 0.01641 -0.00188 0.00845 -0.00348 C14 1 -0.647804 0.262843 0.245870 11.00000 0.01387 0.01161 = 0.02211 -0.00152 0.01163 0.00006 C15 1 -0.792195 0.160153 0.208369 11.00000 0.01233 0.00996 = 0.02069 -0.00049 0.00940 0.00202 C16 1 -0.616935 0.344434 0.194183 11.00000 0.02971 0.01844 = 0.03481 -0.00328 0.02524 -0.00486 AFIX 137 H16A 2 -0.728929 0.390302 0.164428 11.00000 -1.50000 H16B 2 -0.582509 0.289743 0.165505 11.00000 -1.50000 H16C 2 -0.519499 0.405770 0.219349 11.00000 -1.50000 AFIX 0 C17 1 -0.470880 0.197120 0.295325 11.00000 0.01122 0.01950 = 0.03702 -0.00531 0.00593 0.00146 AFIX 137 H17A 2 -0.379217 0.261570 0.321363 11.00000 -1.50000 H17B 2 -0.427600 0.144449 0.268611 11.00000 -1.50000 H17C 2 -0.492329 0.143181 0.327726 11.00000 -1.50000 AFIX 0 O5 4 -0.658452 0.453815 0.574154 11.00000 0.02976 0.04551 = 0.02709 -0.00270 0.01630 -0.01323 H5A 2 -0.574925 0.499061 0.604692 11.00000 0.07571 H5B 2 -0.696720 0.420502 0.600730 11.00000 0.06977 HKLF 4 REM a_a.res in P2(1)/c REM R1 = 0.0512 for 4217 Fo > 4sig(Fo) and 0.0726 for all 5502 data REM 236 parameters refined using 2 restraints END WGHT 0.0337 3.1760 REM Highest difference peak 1.031, deepest hole -0.756, 1-sigma level 0.110 Q1 1 -0.9962 0.4944 0.2549 11.00000 0.05 1.03 Q2 1 -0.8759 0.4930 0.3725 11.00000 0.05 0.80 Q3 1 -0.8372 0.4964 0.3433 11.00000 0.05 0.72 Q4 1 -1.0239 0.5609 0.2864 11.00000 0.05 0.52 Q5 1 -0.9313 0.3962 0.1879 11.00000 0.05 0.52 Q6 1 -0.5602 0.2298 0.2780 11.00000 0.05 0.51 Q7 1 -0.9708 0.2907 0.3675 11.00000 0.05 0.51 Q8 1 -1.0139 0.0974 0.4673 11.00000 0.05 0.46 Q9 1 -0.8789 0.5852 0.3322 11.00000 0.05 0.45 Q10 1 -1.0180 0.3389 0.4481 11.00000 0.05 0.43 Q11 1 -0.9541 0.1789 0.3786 11.00000 0.05 0.43 Q12 1 -0.9025 -0.0061 0.3267 11.00000 0.05 0.42 Q13 1 -0.9609 0.1387 0.4379 11.00000 0.05 0.41 Q14 1 -0.7313 0.8005 0.3764 11.00000 0.05 0.41 Q15 1 -0.6856 0.1854 0.2497 11.00000 0.05 0.40 Q16 1 -0.6394 0.2942 0.2143 11.00000 0.05 0.40 Q17 1 -0.6349 0.4932 0.3403 11.00000 0.05 0.40 Q18 1 -0.9823 0.3931 0.3479 11.00000 0.05 0.40 Q19 1 -0.9570 0.1432 0.5011 11.00000 0.05 0.40 Q20 1 -0.7962 0.4984 0.4623 11.00000 0.05 0.39 ; _shelx_res_checksum 96096 _shelx_hkl_file ; 1 0 -1 -0.90 1.90 1 0 -1 0.90 2.00 1 0 -1 -2.50 1.50 -1 0 1 1.40 1.60 2 0 -2 375.86 16.90 2 0 -2 375.66 15.20 2 0 -2 360.36 13.80 3 0 -3 3.30 4.80 -3 0 3 0.80 4.10 3 0 -3 2.50 6.10 4 0 -4 3077.89 89.49 -4 0 4 3013.50 87.19 4 0 -4 3150.48 94.49 5 0 -5 19.80 10.40 5 0 -5 3.80 7.60 -5 0 5 15.70 7.20 -6 0 6 680.73 29.00 6 0 -6 650.43 32.60 6 0 -6 729.63 39.40 7 0 -7 -3.40 12.80 -7 0 7 7.90 7.90 7 0 -7 4.50 10.40 8 0 -8 2394.86 83.19 -8 0 8 2309.17 94.49 -9 0 9 13.60 19.20 9 0 -9 6.10 12.90 -10 0 10 208.08 37.50 10 0 -10 159.98 26.90 11 0 -11 36.10 19.50 -11 0 11 16.60 25.90 -12 0 12 313.87 51.09 12 0 -12 305.17 38.20 0 1 0 -0.50 1.30 0 1 0 2.30 1.20 1 -1 -1 -1.70 2.90 1 1 -1 9.40 2.60 -1 1 1 9.60 4.00 1 1 -1 3.50 3.00 1 1 -1 1.20 3.30 2 -1 -2 9240.28 246.58 2 1 -2 9512.25 246.58 -2 1 2 9433.26 249.78 2 1 -2 9650.83 247.78 2 1 -2 9275.17 244.38 3 -1 -3 824.32 31.50 3 1 -3 941.41 34.00 3 1 -3 898.31 31.40 3 1 -3 885.71 30.10 -3 1 3 904.01 35.80 -3 1 3 867.71 26.20 4 -1 -4 212.98 16.80 4 1 -4 246.08 15.60 -4 1 4 204.48 10.90 -4 1 4 224.28 23.40 4 1 -4 230.78 18.40 5 -1 -5 36.80 11.20 -5 -1 5 32.20 9.90 -5 1 5 35.60 6.40 5 1 -5 33.30 9.50 5 1 -5 29.60 12.20 -5 1 5 33.10 14.00 6 -1 -6 120.29 16.80 -6 -1 6 98.69 14.60 -6 1 6 115.29 10.90 6 1 -6 79.59 16.00 -6 1 6 85.29 19.00 6 1 -6 105.59 14.60 7 -1 -7 259.87 26.80 -7 -1 7 227.28 22.10 7 1 -7 215.98 22.90 -7 1 7 300.47 35.10 -7 1 7 309.77 16.50 7 1 -7 236.18 27.40 -8 -1 8 153.78 18.90 8 -1 -8 139.99 21.70 8 1 -8 107.09 23.40 -8 1 8 116.49 25.00 8 1 -8 117.49 18.70 9 -1 -9 14.90 15.60 -9 1 9 49.00 22.20 9 1 -9 -2.90 11.40 10 -1 -10 22.60 17.80 -10 -1 10 9.80 21.70 -10 1 10 33.60 23.60 10 1 -10 12.30 15.20 -11 -1 11 32.10 26.70 11 -1 -11 31.20 19.10 -11 1 11 26.60 26.30 11 1 -11 -1.60 15.70 -12 -1 12 30.20 29.70 12 -1 -12 -2.40 20.00 12 1 -12 8.60 17.70 -12 1 12 31.60 30.70 0 2 0 36.60 5.40 0 2 0 43.20 5.30 1 -2 -1 4.20 4.30 1 2 -1 1.40 4.20 -1 2 1 6.60 5.00 1 2 -1 9.80 5.80 -1 2 1 -11.90 3.20 2 -2 -2 4833.02 135.49 2 2 -2 5010.70 131.79 2 2 -2 5072.09 137.09 -2 2 2 4958.60 138.29 2 2 -2 5168.78 135.99 3 -2 -3 311.57 18.90 3 2 -3 378.86 20.00 3 2 -3 404.56 16.50 -3 2 3 396.66 22.90 3 2 -3 373.76 19.90 4 -2 -4 3136.49 93.49 -4 2 4 3124.89 99.39 4 2 -4 3095.29 94.99 4 2 -4 3047.70 92.79 4 2 -4 3255.37 89.59 5 -2 -5 387.76 24.60 -5 -2 5 355.36 23.40 -5 2 5 370.46 28.60 5 2 -5 350.96 24.80 5 2 -5 382.56 20.50 -6 -2 6 1566.64 56.59 6 -2 -6 1464.35 56.59 6 2 -6 1456.15 52.09 -6 2 6 1470.65 64.39 6 2 -6 1482.55 59.29 7 -2 -7 9.70 11.80 -7 -2 7 17.30 10.60 7 2 -7 5.60 9.20 -7 2 7 26.90 16.30 7 2 -7 6.40 13.20 -8 -2 8 908.51 43.00 8 -2 -8 865.71 46.40 8 2 -8 880.21 49.99 8 2 -8 792.72 40.50 -8 2 8 840.52 53.69 -9 -2 9 23.70 15.20 9 -2 -9 27.00 16.90 -9 2 9 20.70 21.70 9 2 -9 24.50 18.90 9 2 -9 18.90 13.30 10 -2 -10 408.66 40.70 10 2 -10 469.75 35.10 -10 2 10 348.07 46.60 11 -2 -11 54.79 23.10 -11 -2 11 67.39 30.70 11 2 -11 48.90 19.00 -11 2 11 29.20 27.40 0 3 0 6.70 5.30 0 3 0 3.30 4.50 1 3 -1 -6.60 3.80 -1 3 1 0.40 4.80 1 3 -1 -5.50 5.20 -1 3 1 -8.60 4.00 2 -3 -2 485.45 21.30 2 3 -2 386.86 22.20 -2 3 2 540.05 23.90 2 3 -2 405.76 20.10 -2 3 2 516.25 16.60 3 -3 -3 485.45 24.10 3 3 -3 508.75 25.30 3 3 -3 500.35 23.90 3 3 -3 512.85 19.10 -3 3 3 496.35 26.70 4 -3 -4 8.50 8.40 4 3 -4 20.50 8.30 -4 3 4 8.40 9.60 4 3 -4 7.90 8.50 4 3 -4 18.60 5.60 5 -3 -5 107.49 15.30 5 3 -5 106.79 11.80 5 3 -5 70.99 13.80 -5 3 5 136.09 19.20 -6 -3 6 54.09 14.40 6 -3 -6 69.59 15.70 -6 3 6 60.29 17.80 6 3 -6 59.29 15.90 6 3 -6 61.39 11.00 7 -3 -7 -5.80 11.80 -7 -3 7 -6.10 9.80 7 3 -7 11.90 9.20 7 3 -7 21.80 14.00 -7 3 7 -13.30 12.20 8 -3 -8 186.38 25.30 -8 -3 8 184.68 25.00 8 3 -8 176.88 27.70 8 3 -8 169.18 20.10 -8 3 8 123.49 26.70 -9 -3 9 32.30 15.30 9 -3 -9 82.59 21.10 -9 3 9 35.30 22.80 9 3 -9 23.20 18.30 9 3 -9 16.50 12.70 10 -3 -10 -10.70 15.50 10 3 -10 -0.90 13.30 -10 3 10 -2.70 22.20 10 3 -10 -2.70 16.50 -11 -3 11 52.89 29.80 11 -3 -11 55.19 24.80 -11 3 11 44.90 27.80 0 4 0 877.91 33.50 0 4 0 959.40 32.90 -1 4 1 574.24 23.50 -1 4 1 583.24 25.60 1 4 -1 636.24 27.50 1 4 -1 579.44 24.00 2 -4 -2 8816.32 239.18 -2 4 2 9063.39 241.98 -2 4 2 8735.13 234.08 2 4 -2 9027.80 242.78 2 4 -2 9103.69 239.08 3 4 -3 403.56 25.00 4 -4 -4 2360.26 76.99 4 4 -4 2432.16 76.99 4 4 -4 2344.87 78.49 -4 4 4 2324.77 81.59 4 4 -4 2386.96 69.09 5 -4 -5 84.09 16.10 5 4 -5 123.29 19.20 5 4 -5 114.29 12.40 -5 4 5 103.89 19.30 5 4 -5 83.69 15.10 6 -4 -6 1970.80 72.89 -6 -4 6 2095.29 74.89 -6 4 6 1984.20 80.39 6 4 -6 1996.70 74.59 6 4 -6 2022.40 64.29 7 -4 -7 10.20 13.80 -7 -4 7 2.80 12.50 7 4 -7 10.60 13.30 -7 4 7 15.70 16.70 7 4 -7 13.40 9.10 8 -4 -8 313.07 33.40 -8 -4 8 366.86 35.70 -8 4 8 282.57 37.70 8 4 -8 327.77 24.20 8 4 -8 336.17 36.80 9 -4 -9 11.60 18.40 -9 -4 9 47.80 18.50 -9 4 9 36.00 23.80 9 4 -9 43.50 14.10 9 4 -9 38.40 20.00 10 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178.48 31.70 -2 -14 3 486.05 53.49 2 -14 -3 547.25 41.00 -2 14 3 455.35 47.90 2 14 -3 506.55 43.30 -1 -14 2 117.89 32.70 1 -14 -2 94.09 33.70 -1 14 2 106.39 25.30 1 14 -2 108.89 26.70 0 -14 -1 375.96 46.50 0 -14 1 345.67 44.30 0 14 1 300.77 36.70 0 14 -1 313.97 40.00 -1 -14 0 257.17 42.10 1 -14 0 273.67 38.40 -1 14 0 269.97 38.10 1 14 0 319.57 38.20 2 -14 -1 74.09 26.30 -2 -14 1 108.39 33.50 -2 14 1 150.68 29.60 2 14 -1 88.79 23.70 3 -14 -2 331.97 38.60 -3 -14 2 285.97 45.10 3 14 -2 437.26 56.29 -3 14 2 290.87 41.50 4 -14 -3 156.38 30.90 -4 -14 3 167.88 40.20 -4 14 3 180.98 35.10 -2 -15 3 38.40 28.10 -2 15 3 -5.50 17.80 2 15 -3 8.70 18.50 -1 -15 2 20.80 26.40 1 15 -2 -3.60 17.30 -1 15 2 25.60 20.30 0 -15 -1 37.80 29.40 0 -15 1 39.60 25.00 0 15 -1 63.39 24.30 0 15 1 83.59 24.80 -1 -15 0 118.89 36.10 -1 15 0 115.49 28.50 -2 -15 1 8.90 27.80 -2 15 1 7.60 19.60 -12 0 14 50.19 30.40 12 0 -14 54.99 22.70 11 0 -13 -8.80 16.00 -11 0 13 27.80 25.10 10 0 -12 24.50 16.20 -10 0 12 33.90 23.50 9 0 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52.39 26.40 11 0 -9 16.00 18.30 -11 0 9 -13.80 22.60 -12 -1 14 32.80 28.70 12 -1 -14 41.70 22.20 -12 1 14 30.90 28.80 11 -1 -13 324.37 36.50 -11 -1 13 340.77 49.00 -11 1 13 296.87 47.20 11 1 -13 284.57 32.80 10 -1 -12 35.00 18.80 10 1 -12 37.70 16.40 -10 1 12 67.69 27.80 9 -1 -11 564.84 38.30 9 1 -11 528.15 35.00 9 1 -11 490.05 43.00 -9 1 11 542.15 52.29 8 -1 -10 33.10 13.60 -8 -1 10 33.80 12.10 8 1 -10 44.90 13.60 8 1 -10 34.00 17.40 -8 1 10 29.60 17.90 -7 -1 9 997.10 41.30 7 -1 -9 907.11 42.60 -7 1 9 905.91 34.50 7 1 -9 909.71 48.40 -7 1 9 953.90 51.89 7 1 -9 940.61 40.90 6 -1 -8 0.40 11.00 6 -1 -8 9.30 8.50 -6 -1 8 16.10 9.00 6 1 -8 27.80 9.60 6 1 -8 19.30 11.70 -6 1 8 18.70 6.70 5 -1 -7 167.78 21.40 5 -1 -7 207.88 19.20 -5 -1 7 183.28 17.90 5 1 -7 200.08 17.00 -5 1 7 178.38 12.40 5 1 -7 179.08 21.70 4 -1 -6 1250.47 44.40 4 -1 -6 1322.57 49.00 -4 -1 6 1248.48 44.50 -4 1 6 1261.37 39.70 4 1 -6 1302.07 48.40 4 1 -6 1360.76 42.20 -3 -1 5 1940.71 59.19 3 -1 -5 1939.71 57.99 3 -1 -5 1950.70 61.59 3 1 -5 1975.90 55.49 3 1 -5 1900.01 60.89 -3 1 5 1840.32 54.19 2 -1 -4 245.08 13.40 -2 -1 4 265.27 14.60 2 -1 -4 310.17 15.60 2 1 -4 295.87 11.50 -2 1 4 328.27 12.00 2 1 -4 288.27 15.10 1 -1 -3 2390.16 66.09 -1 -1 3 2367.06 67.19 -1 1 3 2493.85 65.29 1 1 -3 2408.36 66.79 0 -1 -2 2.70 1.10 0 -1 2 -0.50 2.30 0 -1 2 1.10 1.60 0 1 -2 5.50 2.70 0 1 2 0.90 1.10 0 1 2 1.60 2.40 1 -1 1 2157.68 60.29 1 -1 1 2166.08 57.89 1 1 1 2128.89 58.79 1 1 1 2213.88 59.59 -1 1 -1 2197.18 61.39 1 1 1 2229.88 61.09 2 -1 0 1045.90 29.30 2 -1 0 1080.89 34.50 2 1 0 1047.20 33.80 2 1 0 1031.80 33.90 2 1 0 1066.39 33.20 -2 1 0 1054.29 36.30 3 -1 -1 870.31 32.60 3 -1 -1 860.61 26.40 -3 1 1 912.41 36.10 3 1 -1 930.41 33.40 3 1 -1 886.91 31.50 3 1 -1 900.91 31.60 4 -1 -2 311.07 14.00 4 -1 -2 338.67 20.80 4 1 -2 347.07 21.20 -4 1 2 340.77 23.90 4 1 -2 347.27 19.70 4 1 -2 364.56 19.60 5 -1 -3 202.78 19.70 -5 1 3 244.38 24.90 5 1 -3 244.48 18.50 5 1 -3 159.18 19.30 -5 1 3 193.88 12.30 5 1 -3 213.28 16.40 6 -1 -4 24.20 10.80 -6 1 4 0.00 6.00 -6 1 4 27.20 14.20 6 1 -4 44.70 11.80 6 1 -4 25.70 12.20 -7 -1 5 273.37 21.80 7 -1 -5 255.07 26.70 7 1 -5 238.48 23.70 7 1 -5 215.08 26.20 -7 1 5 229.68 29.80 -7 1 5 249.38 19.90 8 -1 -6 52.19 16.10 -8 -1 6 87.59 22.70 -8 -1 6 81.39 15.70 8 1 -6 52.19 15.20 -8 1 6 213.48 33.40 9 -1 -7 65.99 19.80 -9 -1 7 50.09 23.50 9 1 -7 49.00 17.00 -9 1 7 57.79 24.70 10 -1 -8 16.70 17.50 -10 -1 8 18.60 21.90 -10 1 8 7.70 22.60 10 1 -8 1.50 15.10 11 -1 -9 117.99 27.00 -11 -1 9 223.58 39.80 -11 1 9 122.99 35.60 11 1 -9 192.48 30.10 12 -2 -14 14.20 21.00 -11 -2 13 50.69 29.30 11 -2 -13 43.80 22.40 -11 2 13 70.99 30.40 10 -2 -12 171.68 28.30 -10 2 12 137.29 33.60 10 2 -12 121.69 21.60 10 2 -12 75.69 25.70 -9 -2 11 223.58 26.10 9 -2 -11 190.08 26.80 9 2 -11 147.19 28.20 9 2 -11 224.08 25.10 -9 2 11 175.28 33.40 -8 -2 10 17.10 12.10 8 -2 -10 2.10 12.40 -8 2 10 27.50 17.10 8 2 -10 -4.30 14.90 8 2 -10 10.30 10.10 7 -2 -9 70.99 16.80 -7 -2 9 52.19 13.80 7 2 -9 67.69 12.70 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19.50 2.50 1 -2 3 634.74 22.80 1 -2 3 607.34 21.60 1 2 3 627.04 25.00 -1 2 -3 621.64 24.70 1 2 3 609.04 18.80 2 -2 2 12.40 6.50 2 -2 2 23.30 5.00 2 2 2 16.50 4.90 2 2 2 27.60 7.00 2 2 2 26.20 8.00 -2 2 -2 20.80 8.10 3 -2 1 850.91 25.50 3 -2 1 768.42 32.80 3 2 1 876.31 33.60 3 2 1 808.92 30.70 3 2 1 839.62 31.20 -3 2 -1 804.32 35.10 4 -2 0 31.50 10.30 4 2 0 49.70 11.40 4 2 0 37.50 9.70 4 2 0 34.60 9.30 -4 2 0 22.20 10.60 5 -2 -1 272.47 24.60 -5 2 1 268.27 27.70 5 2 -1 281.07 21.80 5 2 -1 290.87 20.40 5 2 -1 232.48 20.20 6 -2 -2 133.79 19.70 6 2 -2 160.78 18.50 6 2 -2 165.18 19.80 -6 2 2 174.78 24.60 6 2 -2 133.09 19.40 7 -2 -3 44.10 15.70 -7 2 3 50.19 19.50 7 2 -3 51.79 13.60 7 2 -3 64.99 15.00 7 2 -3 51.49 16.40 -8 -2 4 11.90 16.80 8 -2 -4 19.50 15.80 8 2 -4 27.40 14.20 -8 2 4 27.80 21.20 -9 -2 5 28.30 20.90 9 -2 -5 30.50 19.10 9 2 -5 16.60 15.30 -9 2 5 51.39 24.60 10 -2 -6 26.60 20.00 -10 -2 6 32.30 22.40 10 2 -6 34.30 18.30 -10 2 6 65.29 27.30 -11 -2 7 5.00 22.60 11 -2 -7 -25.20 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108.79 30.10 8 7 -4 91.49 22.30 9 -7 -5 158.68 32.40 -9 -7 5 200.28 34.90 -9 7 5 211.58 40.20 9 7 -5 166.58 29.20 10 -7 -6 26.80 26.40 -10 -7 6 7.40 21.70 10 7 -6 13.90 18.90 -10 7 6 31.10 29.50 -10 -8 14 69.69 28.30 10 -8 -14 28.80 27.20 10 8 -14 59.19 27.00 -10 8 14 51.29 30.90 -9 -8 13 30.30 21.70 9 -8 -13 -8.20 21.10 -9 8 13 10.80 22.00 9 8 -13 14.90 19.90 8 -8 -12 54.79 23.70 -8 -8 12 56.69 23.20 -8 8 12 61.79 25.20 8 8 -12 52.59 23.60 -6 -8 10 56.09 20.20 6 -8 -10 38.70 17.40 6 8 -10 53.49 17.90 -6 8 10 26.00 17.40 -5 -8 9 73.39 21.60 5 -8 -9 83.79 19.60 5 8 -9 113.99 21.00 -5 8 9 86.59 21.30 -4 -8 8 177.38 27.60 4 -8 -8 214.28 26.30 -4 8 8 176.88 24.10 4 8 -8 184.48 24.90 -4 8 8 227.28 19.10 -3 -8 7 194.08 26.80 3 8 -7 201.58 24.40 -3 8 7 186.78 21.60 -3 8 7 200.18 25.00 -2 -8 6 165.88 24.50 -2 -8 6 161.18 12.00 -2 8 6 182.18 21.70 2 8 -6 165.18 22.50 -2 8 6 197.98 22.20 -1 -8 5 151.78 22.60 -1 -8 5 167.88 14.30 -1 8 5 129.99 20.50 1 8 -5 163.28 22.20 -1 8 5 166.18 19.00 0 -8 4 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214.88 35.70 0 2 24 187.68 34.50 1 -2 23 17.40 22.90 1 2 23 12.50 22.30 2 -2 22 135.59 31.40 2 2 22 190.18 36.20 3 -2 21 36.00 23.80 3 2 21 11.50 23.30 4 -2 20 198.08 34.90 4 2 20 193.88 35.50 5 2 19 -14.40 22.40 -6 -3 30 23.70 28.50 -6 3 30 5.50 22.80 6 3 -30 -6.90 21.80 -5 -3 29 57.29 30.20 5 3 -29 33.50 22.50 -5 3 29 65.39 28.60 -4 -3 28 -3.30 24.30 4 3 -28 -12.40 15.90 -4 3 28 -18.20 21.80 -3 -3 27 181.38 36.90 -3 3 27 158.88 33.50 -2 -3 26 -16.50 22.90 -2 3 26 19.60 24.00 -1 -3 25 39.10 25.40 -1 3 25 20.00 22.40 0 -3 24 29.00 23.90 0 3 24 -13.30 21.30 1 -3 23 19.40 22.40 1 3 23 38.60 26.60 2 -3 22 20.80 22.70 2 3 22 -4.50 22.90 3 -3 21 22.10 23.10 3 3 21 -13.10 21.80 4 -3 20 66.59 26.70 4 3 20 110.89 31.80 5 3 19 12.00 24.20 -6 -4 30 174.58 40.80 6 4 -30 193.28 36.70 -6 4 30 148.39 34.90 -5 -4 29 4.40 25.80 -5 4 29 11.40 22.70 5 4 -29 0.00 19.30 -4 -4 28 197.18 40.20 -4 4 28 139.89 32.90 4 4 -28 161.68 32.00 -3 -4 27 54.49 28.70 3 4 -27 68.39 22.40 -3 4 27 78.59 27.60 -2 -4 26 220.98 39.00 -2 4 26 193.48 36.60 2 4 -26 225.08 33.20 -1 -4 25 40.40 25.20 1 4 -25 17.90 20.30 -1 4 25 -5.60 22.20 0 -4 24 348.07 43.20 0 4 24 357.16 45.10 1 -4 23 84.19 27.60 1 4 23 66.49 27.30 2 -4 22 290.47 39.20 2 4 22 339.37 46.00 3 -4 21 -1.70 20.60 3 4 21 -50.29 18.30 4 4 20 135.49 33.80 -5 -5 29 8.70 27.30 -5 5 29 15.20 23.60 5 5 -29 35.60 23.70 -4 -5 28 9.80 27.00 -4 5 28 41.40 26.20 4 5 -28 -14.40 18.10 -3 -5 27 -22.20 23.00 3 5 -27 -4.40 16.30 -3 5 27 15.40 24.60 -2 -5 26 52.69 28.10 -2 5 26 80.29 29.50 2 5 -26 23.10 20.40 -1 -5 25 -22.90 21.80 1 5 -25 20.10 20.00 -1 5 25 44.90 27.00 0 -5 24 -12.80 20.30 0 5 24 -4.80 22.60 0 5 -24 25.50 19.30 1 -5 23 4.60 24.40 1 5 23 15.20 25.50 2 -5 22 -9.60 20.40 2 5 22 -9.70 23.10 3 -5 21 -3.70 20.30 3 5 21 9.20 25.00 4 5 20 1.10 24.80 -5 -6 29 3.70 28.60 -5 6 29 23.40 27.10 5 6 -29 27.00 23.90 -4 -6 28 133.69 34.90 -4 6 28 167.98 37.10 4 6 -28 180.18 33.80 -3 -6 27 26.80 25.80 3 6 -27 36.50 23.20 -3 6 27 30.20 25.80 -2 -6 26 157.08 36.60 -2 6 26 137.29 33.20 2 6 -26 236.58 37.30 -1 -6 25 18.90 26.20 1 6 -25 -0.40 19.70 -1 6 25 -23.50 21.50 0 -6 24 133.89 33.40 0 6 24 97.39 33.00 0 6 -24 209.08 32.90 1 -6 23 -31.30 19.40 1 6 23 -0.80 24.50 -1 6 -23 43.60 23.80 2 -6 22 247.78 37.90 -2 6 -22 259.97 36.80 2 6 22 367.26 50.89 3 6 21 3.90 25.90 -4 -7 28 32.70 30.60 4 7 -28 94.89 26.90 -4 7 28 35.20 26.60 -3 -7 27 -16.50 24.50 3 7 -27 10.90 21.80 -3 7 27 -19.50 22.70 -2 -7 26 5.30 26.30 -2 7 26 65.19 30.40 2 7 -26 61.39 25.30 -1 -7 25 14.70 25.20 -1 7 25 26.00 26.50 1 7 -25 2.90 21.40 0 -7 24 12.90 24.60 0 7 24 29.20 25.50 0 7 -24 45.40 24.00 1 -7 23 19.20 25.00 -1 7 -23 23.60 23.40 1 7 23 -26.70 22.00 2 -7 22 24.30 25.80 2 7 22 4.40 26.20 -2 7 -22 17.00 22.50 -2 -8 26 27.80 29.80 -2 8 26 67.19 32.70 -1 -8 25 58.79 29.10 1 8 -25 16.80 25.00 -1 8 25 74.29 31.20 0 -8 24 304.87 45.10 0 8 24 310.67 48.60 -6 0 31 -19.50 23.30 -5 0 30 215.68 39.80 -4 0 29 28.20 24.90 -3 0 28 94.69 30.90 -2 0 27 -3.70 21.60 -1 0 26 96.49 30.60 0 0 25 -10.30 20.80 1 0 24 45.80 25.80 2 0 23 0.50 21.90 3 0 22 302.07 43.30 4 0 21 28.60 25.40 -6 -1 31 151.78 36.70 -6 1 31 138.59 36.80 -5 -1 30 -6.30 24.00 -5 1 30 -36.40 21.60 -4 -1 29 124.09 32.90 -4 1 29 213.18 40.10 -3 -1 28 9.00 24.90 -3 1 28 6.00 24.20 -2 -1 27 70.49 28.90 -2 1 27 62.79 27.00 -1 -1 26 86.49 29.30 -1 1 26 61.59 27.80 0 -1 25 92.29 28.70 0 1 25 149.69 34.40 1 -1 24 36.20 24.70 1 1 24 4.10 23.00 2 -1 23 1.90 22.30 2 1 23 11.20 24.60 3 -1 22 -7.20 22.00 3 1 22 -10.60 21.80 4 -1 21 260.47 41.10 4 1 21 232.88 40.10 -6 -2 31 -1.80 27.00 -6 2 31 22.60 27.20 -5 -2 30 120.49 34.00 -5 2 30 150.38 34.10 -4 -2 29 32.10 26.80 -4 2 29 11.10 23.10 -3 -2 28 160.28 36.10 -3 2 28 154.48 35.10 -2 -2 27 37.60 27.40 -2 2 27 46.40 25.00 -1 -2 26 70.19 28.80 -1 2 26 111.19 31.60 0 -2 25 116.49 31.10 0 2 25 97.49 30.40 1 -2 24 63.99 27.50 1 2 24 49.99 28.10 2 -2 23 24.20 24.10 2 2 23 27.70 25.50 3 -2 22 158.18 34.00 3 2 22 189.18 38.00 4 -2 21 16.80 24.30 4 2 21 7.30 25.10 -6 -3 31 24.80 30.30 -6 3 31 33.80 27.90 -5 -3 30 14.30 28.10 -5 3 30 -7.40 22.30 -4 -3 29 96.89 32.40 -4 3 29 99.99 30.50 -3 -3 28 -9.10 24.00 -3 3 28 62.79 27.60 -2 -3 27 76.09 31.20 -2 3 27 69.29 27.90 -1 -3 26 13.20 24.30 -1 3 26 -14.70 21.20 0 -3 25 78.29 28.40 0 3 25 26.40 25.20 1 -3 24 1.00 22.90 1 3 24 39.20 26.70 2 -3 23 205.48 35.80 2 3 23 243.18 40.60 3 -3 22 11.60 21.80 3 3 22 -8.50 24.00 4 3 21 11.40 24.90 -5 -4 30 7.60 28.10 -5 4 30 4.80 23.60 5 4 -30 -9.30 19.10 -4 -4 29 13.80 27.00 -4 4 29 22.00 24.60 4 4 -29 16.30 19.50 -3 -4 28 178.78 42.00 -3 4 28 44.00 26.10 -2 -4 27 3.80 24.20 -2 4 27 -5.50 22.40 -1 -4 26 263.77 41.70 -1 4 26 278.77 42.40 0 -4 25 34.20 25.00 0 4 25 16.80 24.80 1 -4 24 352.66 44.00 1 4 24 366.16 49.10 2 -4 23 68.89 26.60 2 4 23 -21.40 23.70 3 -4 22 50.29 25.90 3 4 22 36.10 29.20 -5 -5 30 -5.20 27.70 -5 5 30 24.20 26.20 -4 -5 29 -7.70 27.30 4 5 -29 40.30 23.40 -4 5 29 2.20 23.80 -3 -5 28 57.29 29.50 -3 5 28 22.40 25.70 3 5 -28 42.90 22.30 -2 -5 27 29.30 27.20 -2 5 27 29.70 27.70 2 5 -27 91.79 24.90 -1 -5 26 24.70 25.60 -1 5 26 36.70 27.20 0 -5 25 171.38 35.40 0 5 25 174.68 37.70 1 -5 24 14.80 23.40 1 5 24 -7.70 24.20 2 -5 23 82.29 31.00 2 5 23 166.68 38.20 3 5 22 25.90 27.40 -4 -6 29 55.89 30.90 -4 6 29 13.10 26.20 -3 -6 28 137.89 37.70 3 6 -28 161.08 31.40 -3 6 28 133.69 36.00 -2 -6 27 22.70 26.40 2 6 -27 -17.50 17.70 -2 6 27 -8.30 23.50 -1 -6 26 23.60 26.30 -1 6 26 20.70 26.70 1 6 -26 78.79 26.60 0 -6 25 36.00 26.80 0 6 -25 20.50 22.60 0 6 25 5.90 26.40 1 -6 24 157.48 35.50 1 6 24 207.68 43.10 2 -6 23 34.10 26.20 2 6 23 7.30 26.60 -2 -7 27 26.60 27.70 -2 7 27 57.29 31.20 -1 -7 26 -0.10 25.30 1 7 -26 -8.50 19.60 -1 7 26 -5.10 24.00 0 -7 25 54.29 29.30 0 7 25 49.80 30.60 -5 0 31 -18.70 22.80 -4 0 30 87.29 31.30 -3 0 29 27.40 27.60 -2 0 28 -7.90 23.40 -1 0 27 32.00 25.20 0 0 26 40.80 27.60 1 0 25 -0.40 23.30 2 0 24 98.29 31.30 3 0 23 28.20 25.90 -5 -1 31 136.49 37.10 -5 1 31 155.38 38.20 -4 -1 30 51.59 29.50 -4 1 30 26.10 27.80 -3 -1 29 319.37 44.40 -3 1 29 273.17 42.80 -2 -1 28 31.30 27.00 -2 1 28 5.20 23.40 -1 -1 27 72.09 29.20 -1 1 27 80.19 28.80 0 -1 26 40.30 26.90 0 1 26 34.00 25.70 1 -1 25 60.29 28.00 1 1 25 61.99 29.00 2 -1 24 32.80 25.30 2 1 24 3.90 23.80 3 -1 23 118.29 32.50 3 1 23 163.68 36.00 -5 -2 31 27.70 28.40 -5 2 31 71.09 30.20 -4 -2 30 134.99 37.40 -4 2 30 70.99 29.40 -3 -2 29 20.10 26.90 -3 2 29 -1.00 23.60 -2 -2 28 105.19 31.50 -2 2 28 79.69 29.30 -1 -2 27 88.99 30.70 -1 2 27 67.79 29.60 0 -2 26 64.69 28.40 0 2 26 87.39 30.60 1 -2 25 39.90 27.40 1 2 25 77.29 31.90 2 -2 24 37.40 25.70 2 2 24 17.70 25.40 3 -2 23 39.80 27.10 3 2 23 22.40 26.80 -5 -3 31 124.09 36.30 -5 3 31 133.69 34.50 -4 -3 30 40.50 30.80 -4 3 30 -3.90 25.40 -3 -3 29 163.98 37.30 -3 3 29 92.09 32.50 -2 -3 28 41.60 27.70 -2 3 28 45.60 27.40 -1 -3 27 202.28 36.80 -1 3 27 269.27 42.00 0 -3 26 14.90 24.30 0 3 26 -17.80 22.70 1 -3 25 365.06 47.30 1 3 25 309.87 45.00 2 -3 24 45.60 26.80 2 3 24 0.00 24.20 3 -3 23 93.59 30.30 3 3 23 38.30 29.00 -4 -4 30 -41.70 25.20 -4 4 30 0.80 23.00 -3 -4 29 -35.10 24.10 -3 4 29 43.30 27.30 -2 -4 28 46.40 28.00 -2 4 28 50.59 28.60 -1 -4 27 27.70 26.10 -1 4 27 19.60 25.00 0 -4 26 85.79 29.30 0 4 26 38.10 28.70 1 -4 25 63.39 28.60 1 4 25 21.00 25.60 2 -4 24 66.99 28.80 2 4 24 86.79 33.90 -3 -5 29 68.99 32.40 -3 5 29 64.59 29.50 -2 -5 28 -28.40 23.40 -2 5 28 -2.40 25.10 -1 -5 27 165.18 37.40 -1 5 27 177.88 38.80 0 -5 26 16.60 26.40 0 5 26 -1.00 24.90 1 -5 25 96.49 31.30 1 5 25 132.99 36.50 2 5 24 32.60 28.60 -2 6 28 88.09 31.70 -1 -6 27 673.93 76.49 0 -6 26 51.79 29.00 0 6 26 89.89 34.00 -4 0 31 -14.70 24.80 -3 0 30 -6.00 26.60 -2 0 29 7.20 27.20 -1 0 28 63.39 30.60 0 0 27 13.70 25.10 1 0 26 -22.90 23.10 2 0 25 -7.00 23.60 -4 -1 31 414.66 51.99 -4 1 31 403.96 50.89 -3 -1 30 28.60 28.50 -3 1 30 -13.90 24.20 -2 -1 29 255.17 42.70 -2 1 29 228.88 40.60 -1 -1 28 85.39 31.30 -1 1 28 24.90 27.60 0 -1 27 180.38 39.00 0 1 27 104.39 32.30 1 -1 26 20.50 26.40 1 1 26 12.10 25.30 2 -1 25 222.18 38.40 2 1 25 240.58 43.50 -4 -2 31 5.30 26.90 -4 2 31 0.40 26.20 -3 -2 30 6.20 28.70 -3 2 30 50.79 30.30 -2 -2 29 1.40 26.20 -2 2 29 19.10 26.50 -1 -2 28 88.69 29.30 -1 2 28 19.80 27.50 0 -2 27 -4.10 25.30 0 2 27 12.70 24.90 1 -2 26 -18.20 23.40 1 2 26 13.00 27.90 2 -2 25 18.60 27.40 2 2 25 19.30 27.20 -3 -3 30 0.30 27.60 -3 3 30 21.80 25.20 -2 -3 29 212.18 41.40 -2 3 29 257.07 40.70 -1 -3 28 7.00 25.90 -1 3 28 26.20 27.40 0 -3 27 304.67 44.50 0 3 27 325.37 49.00 1 -3 26 46.60 28.20 1 3 26 48.20 30.60 -2 -4 29 60.69 31.10 -2 4 29 10.10 25.90 -1 -4 28 1.00 25.60 -1 4 28 26.30 28.10 0 -4 27 11.60 26.00 0 4 27 29.10 28.80 -2 0 30 37.00 29.80 -1 0 29 -26.20 24.60 0 0 28 268.97 44.40 -2 -1 30 -10.00 26.50 -2 1 30 12.00 28.10 -1 -1 29 94.39 34.10 -1 1 29 44.80 31.00 0 -1 28 -7.50 25.10 0 1 28 43.40 30.00 -2 -2 30 113.79 36.50 -2 2 30 136.09 36.60 -1 -2 29 3.20 27.20 -1 2 29 11.60 28.00 0 -2 28 28.50 28.50 0 2 28 22.50 28.30 _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 52517 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn Zn1 Zn -0.94010(4) 0.49185(3) 0.31425(2) 0.01124(8) Uani 1 1 d . O1 O -0.8734(2) 0.39897(18) 0.25040(10) 0.0144(4) Uani 1 1 d . O2 O -0.6245(3) 0.36734(19) 0.34889(11) 0.0198(4) Uani 1 1 d . O3 O -0.8462(3) 0.1389(2) 0.14612(11) 0.0208(4) Uani 1 1 d . O4 O -0.8486(3) 0.09836(18) 0.24633(10) 0.0143(4) Uani 1 1 d . N1 N -0.7705(3) 0.6292(2) 0.37554(12) 0.0125(4) Uani 1 1 d . N2 N -0.9770(3) 0.3528(2) 0.37174(12) 0.0127(4) Uani 1 1 d . C1 C -0.7703(4) 0.7452(3) 0.34932(15) 0.0157(5) Uani 1 1 d . H1 H -0.8330 0.7562 0.3004 0.019 Uiso 1 1 calc R C2 C -0.6838(4) 0.8485(3) 0.38977(15) 0.0157(5) Uani 1 1 d . H2 H -0.6864 0.9287 0.3690 0.019 Uiso 1 1 calc R C3 C -0.5919(4) 0.8345(3) 0.46196(15) 0.0147(5) Uani 1 1 d . C4 C -0.5915(4) 0.7137(3) 0.48878(15) 0.0172(5) Uani 1 1 d . H4 H -0.5303 0.6997 0.5375 0.021 Uiso 1 1 calc R C5 C -0.6798(4) 0.6150(3) 0.44448(15) 0.0156(5) Uani 1 1 d . H5 H -0.6763 0.5330 0.4636 0.019 Uiso 1 1 calc R C6 C -0.5022(4) 0.9398(3) 0.50943(15) 0.0164(5) Uani 1 1 d . H6 H -0.4420 0.9210 0.5576 0.020 Uiso 1 1 calc R C7 C -1.0104(4) 0.0627(2) 0.50265(17) 0.0174(5) Uani 1 1 d . H7 H -1.0342 0.0909 0.5393 0.021 Uiso 1 1 calc R C8 C -1.0034(4) 0.3796(3) 0.42709(15) 0.0158(5) Uani 1 1 d . H8 H -1.0156 0.4662 0.4370 0.019 Uiso 1 1 calc R C9 C -1.0135(4) 0.2866(3) 0.47005(15) 0.0174(5) Uani 1 1 d . H9 H -1.0301 0.3097 0.5091 0.021 Uiso 1 1 calc R C10 C -0.9993(4) 0.1592(3) 0.45620(15) 0.0149(5) Uani 1 1 d . C11 C -0.9765(4) 0.1314(2) 0.39780(15) 0.0151(5) Uani 1 1 d . H11 H -0.9703 0.0454 0.3854 0.018 Uiso 1 1 calc R C12 C -0.9631(4) 0.2291(2) 0.35818(14) 0.0143(5) Uani 1 1 d . H12 H -0.9433 0.2086 0.3195 0.017 Uiso 1 1 calc R C13 C -0.7163(4) 0.3485(2) 0.28622(14) 0.0134(5) Uani 1 1 d . C14 C -0.6478(4) 0.2628(2) 0.24587(15) 0.0145(5) Uani 1 1 d . C15 C -0.7922(4) 0.1602(2) 0.20837(15) 0.0136(5) Uani 1 1 d . C16 C -0.6169(4) 0.3444(3) 0.19418(17) 0.0236(6) Uani 1 1 d . H16A H -0.7289 0.3903 0.1644 0.035 Uiso 1 1 calc GR H16B H -0.5825 0.2897 0.1655 0.035 Uiso 1 1 calc GR H16C H -0.5195 0.4058 0.2193 0.035 Uiso 1 1 calc GR C17 C -0.4709(4) 0.1971(3) 0.29533(18) 0.0246(7) Uani 1 1 d . H17A H -0.3792 0.2616 0.3214 0.037 Uiso 1 1 calc GR H17B H -0.4276 0.1444 0.2686 0.037 Uiso 1 1 calc GR H17C H -0.4923 0.1432 0.3277 0.037 Uiso 1 1 calc GR O5 O -0.6585(3) 0.4538(3) 0.57415(13) 0.0329(6) Uani 1 1 d D H5A H -0.575(5) 0.499(4) 0.605(2) 0.076(17) Uiso 1 1 d D H5B H -0.697(6) 0.421(4) 0.601(2) 0.070(17) Uiso 1 1 d D loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.01379(13) 0.00727(12) 0.01406(14) 0.00000(12) 0.00760(11) -0.00049(12) O1 0.0151(9) 0.0127(8) 0.0170(10) -0.0015(7) 0.0088(8) 0.0019(7) O2 0.0198(10) 0.0199(10) 0.0165(10) -0.0031(8) 0.0057(8) -0.0008(8) O3 0.0230(10) 0.0231(10) 0.0216(11) -0.0076(9) 0.0149(9) -0.0050(8) O4 0.0148(9) 0.0122(8) 0.0167(10) -0.0013(7) 0.0079(8) -0.0027(7) N1 0.0112(10) 0.0104(9) 0.0155(11) -0.0015(8) 0.0059(9) -0.0008(8) N2 0.0135(10) 0.0107(9) 0.0149(11) 0.0006(8) 0.0074(9) 0.0002(8) C1 0.0159(12) 0.0144(12) 0.0166(13) -0.0009(10) 0.0074(11) -0.0014(10) C2 0.0168(12) 0.0108(11) 0.0184(14) -0.0014(10) 0.0073(11) -0.0017(10) C3 0.0144(12) 0.0136(11) 0.0173(13) -0.0026(10) 0.0083(11) -0.0016(10) C4 0.0190(13) 0.0164(12) 0.0153(13) 0.0005(10) 0.0071(11) -0.0007(10) C5 0.0164(12) 0.0117(11) 0.0175(13) 0.0004(10) 0.0067(11) -0.0005(10) C6 0.0182(12) 0.0161(12) 0.0141(14) -0.0040(10) 0.0068(11) -0.0031(11) C7 0.0221(13) 0.0158(12) 0.0190(13) 0.0037(11) 0.0135(11) -0.0001(11) C8 0.0222(13) 0.0116(11) 0.0176(13) -0.0005(10) 0.0125(11) 0.0001(10) C9 0.0237(14) 0.0147(12) 0.0188(14) -0.0006(10) 0.0140(12) -0.0004(10) C10 0.0150(12) 0.0128(11) 0.0181(14) 0.0028(10) 0.0086(11) -0.0003(9) C11 0.0196(13) 0.0094(11) 0.0197(14) 0.0009(10) 0.0118(11) -0.0004(10) C12 0.0175(12) 0.0130(11) 0.0165(13) -0.0008(10) 0.0113(11) -0.0012(10) C13 0.0159(12) 0.0091(10) 0.0164(13) -0.0019(9) 0.0085(10) -0.0035(9) C14 0.0139(11) 0.0116(11) 0.0221(14) -0.0015(10) 0.0116(11) 0.0001(9) C15 0.0123(11) 0.0100(11) 0.0207(14) -0.0005(10) 0.0094(11) 0.0020(9) C16 0.0297(16) 0.0184(13) 0.0348(18) -0.0033(13) 0.0252(15) -0.0049(12) C17 0.0112(12) 0.0195(13) 0.0370(19) -0.0053(13) 0.0059(13) 0.0015(10) O5 0.0298(13) 0.0455(15) 0.0271(13) -0.0027(11) 0.0163(11) -0.0132(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O1 Zn1 O4 105.12(8) . 2_355 O1 Zn1 N1 118.68(8) . . O1 Zn1 N2 104.19(9) . . O4 Zn1 N1 99.75(9) 2_355 . O4 Zn1 N2 118.44(8) 2_355 . N1 Zn1 N2 111.28(9) . . C13 O1 Zn1 108.20(17) . . C15 O4 Zn1 109.18(17) . 2_345 C1 N1 Zn1 120.15(19) . . C5 N1 Zn1 121.26(18) . . C5 N1 C1 117.6(2) . . C8 N2 Zn1 121.93(18) . . C8 N2 C12 117.5(2) . . C12 N2 Zn1 120.45(18) . . N1 C1 H1 118.4 . . N1 C1 C2 123.2(3) . . C2 C1 H1 118.4 . . C1 C2 H2 120.4 . . C1 C2 C3 119.3(3) . . C3 C2 H2 120.4 . . C2 C3 C6 123.3(2) . . C4 C3 C2 117.2(2) . . C4 C3 C6 119.4(3) . . C3 C4 H4 120.1 . . C5 C4 C3 119.7(3) . . C5 C4 H4 120.1 . . N1 C5 C4 122.9(3) . . N1 C5 H5 118.5 . . C4 C5 H5 118.5 . . C3 C6 H6 117.4 . . C6 C6 C3 125.3(3) 3_476 . C6 C6 H6 117.4 3_476 . C7 C7 H7 117.6 3_356 . C7 C7 C10 124.8(4) 3_356 . C10 C7 H7 117.6 . . N2 C8 H8 118.7 . . N2 C8 C9 122.7(2) . . C9 C8 H8 118.7 . . C8 C9 H9 120.0 . . C8 C9 C10 120.0(3) . . C10 C9 H9 120.0 . . C9 C10 C7 118.8(3) . . C9 C10 C11 117.3(2) . . C11 C10 C7 124.0(2) . . C10 C11 H11 120.2 . . C12 C11 C10 119.7(2) . . C12 C11 H11 120.2 . . N2 C12 C11 122.9(2) . . N2 C12 H12 118.5 . . C11 C12 H12 118.5 . . O1 C13 C14 115.7(2) . . O2 C13 O1 122.9(2) . . O2 C13 C14 121.4(2) . . C13 C14 C15 108.1(2) . . C16 C14 C13 108.7(2) . . C16 C14 C15 111.0(2) . . C16 C14 C17 109.9(2) . . C17 C14 C13 110.6(2) . . C17 C14 C15 108.6(2) . . O3 C15 O4 123.5(2) . . O3 C15 C14 120.7(2) . . O4 C15 C14 115.9(2) . . C14 C16 H16A 109.5 . . C14 C16 H16B 109.5 . . C14 C16 H16C 109.5 . . H16A C16 H16B 109.5 . . H16A C16 H16C 109.5 . . H16B C16 H16C 109.5 . . C14 C17 H17A 109.5 . . C14 C17 H17B 109.5 . . C14 C17 H17C 109.5 . . H17A C17 H17B 109.5 . . H17A C17 H17C 109.5 . . H17B C17 H17C 109.5 . . H5A O5 H5B 97(4) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Zn1 O1 1.9684(19) . Zn1 O4 1.9832(19) 2_355 Zn1 N1 2.027(2) . Zn1 N2 2.032(2) . O1 C13 1.285(3) . O2 C13 1.232(3) . O3 C15 1.232(3) . O4 Zn1 1.9832(19) 2_345 O4 C15 1.292(3) . N1 C1 1.345(3) . N1 C5 1.339(4) . N2 C8 1.345(3) . N2 C12 1.348(3) . C1 H1 0.9500 . C1 C2 1.372(4) . C2 H2 0.9500 . C2 C3 1.400(4) . C3 C4 1.395(4) . C3 C6 1.460(4) . C4 H4 0.9500 . C4 C5 1.374(4) . C5 H5 0.9500 . C6 C6 1.335(5) 3_476 C6 H6 0.9500 . C7 C7 1.339(5) 3_356 C7 H7 0.9500 . C7 C10 1.461(4) . C8 H8 0.9500 . C8 C9 1.378(4) . C9 H9 0.9500 . C9 C10 1.387(4) . C10 C11 1.394(4) . C11 H11 0.9500 . C11 C12 1.375(4) . C12 H12 0.9500 . C13 C14 1.534(4) . C14 C15 1.537(4) . C14 C16 1.523(4) . C14 C17 1.528(4) . C16 H16A 0.9800 . C16 H16B 0.9800 . C16 H16C 0.9800 . C17 H17A 0.9800 . C17 H17B 0.9800 . C17 H17C 0.9800 . O5 H5A 0.850(3) . O5 H5B 0.850(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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_4 Zn1 O1 C13 O2 -5.1(3) . . Zn1 O1 C13 C14 175.30(17) . . Zn1 O4 C15 O3 -10.2(3) 2_345 . Zn1 O4 C15 C14 170.93(17) 2_345 . Zn1 N1 C1 C2 168.2(2) . . Zn1 N1 C5 C4 -167.3(2) . . Zn1 N2 C8 C9 -174.4(2) . . Zn1 N2 C12 C11 176.2(2) . . O1 C13 C14 C15 -54.9(3) . . O1 C13 C14 C16 65.7(3) . . O1 C13 C14 C17 -173.6(2) . . O2 C13 C14 C15 125.6(3) . . O2 C13 C14 C16 -113.9(3) . . O2 C13 C14 C17 6.8(3) . . N1 C1 C2 C3 -0.5(4) . . N2 C8 C9 C10 -1.1(5) . . C1 N1 C5 C4 1.5(4) . . C1 C2 C3 C4 1.0(4) . . C1 C2 C3 C6 -177.5(3) . . C2 C3 C4 C5 -0.2(4) . . C2 C3 C6 C6 0.6(6) . 3_476 C3 C4 C5 N1 -1.0(4) . . C4 C3 C6 C6 -177.8(4) . 3_476 C5 N1 C1 C2 -0.7(4) . . C6 C3 C4 C5 178.3(3) . . C7 C7 C10 C9 -176.4(4) 3_356 . C7 C7 C10 C11 4.1(6) 3_356 . C7 C10 C11 C12 -178.4(3) . . C8 N2 C12 C11 0.6(4) . . C8 C9 C10 C7 180.0(3) . . C8 C9 C10 C11 -0.5(4) . . C9 C10 C11 C12 2.1(4) . . C10 C11 C12 N2 -2.2(4) . . C12 N2 C8 C9 1.1(4) . . C13 C14 C15 O3 130.3(3) . . C13 C14 C15 O4 -50.7(3) . . C16 C14 C15 O3 11.2(3) . . C16 C14 C15 O4 -169.9(2) . . C17 C14 C15 O3 -109.7(3) . . C17 C14 C15 O4 69.3(3) . .