#------------------------------------------------------------------------------ #$Date: 2021-11-10 11:59:37 +0200 (Wed, 10 Nov 2021) $ #$Revision: 270563 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/51/1565160.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_1565160 loop_ _publ_author_name 'Soldevila-Sanmart\'in, Joan' 'Guerrero, Miguel' 'Choquesillo-Lazarte, Duane' 'Giner Planas, Jos\'e' 'Pons, Josefina' _publ_section_title ; Dimeric metallacycles and coordination polymers: Zn(II), Cd(II) and Hg(II) complexes of two positional isomers of a flexible N,O-hybrid bispyrazole derived ligand ; _journal_name_full 'Inorganica Chimica Acta' _journal_page_first 119549 _journal_paper_doi 10.1016/j.ica.2020.119549 _journal_volume 506 _journal_year 2020 _chemical_formula_moiety 'C44 H60 Cl4 N8 O4 Zn2' _chemical_formula_sum 'C44 H60 Cl4 N8 O4 Zn2' _chemical_formula_weight 1037.54 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _cell_angle_alpha 90 _cell_angle_beta 96.203(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 9.5030(4) _cell_length_b 19.1113(9) _cell_length_c 13.3218(6) _cell_measurement_reflns_used 9968 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 25.73 _cell_measurement_theta_min 2.19 _cell_volume 2405.27(19) _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 2016)' _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 'XS (Sheldrick, 2008)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.959 _diffrn_measured_fraction_theta_max 0.959 _diffrn_measurement_device_type 'Single-axis Bruker MD2M diffractometer' _diffrn_measurement_method '\f scans' _diffrn_radiation_detector 'Dectris PILATUS 6M' _diffrn_radiation_monochromator 'Si 111' _diffrn_radiation_probe x-ray _diffrn_radiation_wavelength 0.72932 _diffrn_reflns_av_R_equivalents 0.0516 _diffrn_reflns_av_unetI/netI 0.0437 _diffrn_reflns_Laue_measured_fraction_full 0.959 _diffrn_reflns_Laue_measured_fraction_max 0.959 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 17476 _diffrn_reflns_point_group_measured_fraction_full 0.959 _diffrn_reflns_point_group_measured_fraction_max 0.959 _diffrn_reflns_theta_full 25.773 _diffrn_reflns_theta_max 25.773 _diffrn_reflns_theta_min 1.920 _diffrn_source synchrotron _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.353 _exptl_absorpt_correction_T_max 0.0189 _exptl_absorpt_correction_T_min 0.0048 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1878 before and 0.0757 after correction. The Ratio of minimum to maximum transmission is 0.2540. The \l/2 correction factor is Not present.' _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.433 _exptl_crystal_description block _exptl_crystal_F_000 1080 _refine_diff_density_max 1.134 _refine_diff_density_min -0.723 _refine_diff_density_rms 0.119 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 284 _refine_ls_number_reflns 4097 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.064 _refine_ls_R_factor_all 0.0466 _refine_ls_R_factor_gt 0.0457 _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^)+(0.1014P)^2^+0.4394P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1320 _refine_ls_wR_factor_ref 0.1344 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 3906 _reflns_number_total 4097 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ICA-2020-506-1195462.cif _cod_data_source_block js98_a _cod_database_code 1565160 _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. 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 2.a Secondary CH2 refined with riding coordinates: C8(H8A,H8B), C9(H9A,H9B), C11(H11A,H11B), C18(H18A,H18B), C20(H20A,H20B), C21(H21A,H21B) 2.b Aromatic/amide H refined with riding coordinates: C5(H5), C13(H13), C14(H14), C16(H16), C17(H17), C25(H25) 2.c Idealised Me refined as rotating group: C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C24(H24A,H24B,H24C), C27(H27A,H27B,H27C) ; _shelx_res_file ; TITL js98_a.res in P2(1)/n js98_a.res created by SHELXL-2016/6 at 01:12:22 on 15-Dec-2017 REM Old TITL JS98 in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.249, Rweak 0.011, Alpha 0.062, Orientation as input REM Formula found by SHELXT: C23 N3 O4 Br CELL 0.72932 9.503 19.1113 13.3218 90 96.203 90 ZERR 2 0.0004 0.0009 0.0006 0 0.002 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Cl N O Zn DISP C 0.004 0.002 12.075 DISP Cl 0.155 0.169 725.356 DISP H -0 0 0.625 DISP N 0.007 0.003 20.724 DISP O 0.012 0.006 34.528 DISP Zn 0.297 1.535 6249.996 UNIT 88 120 8 16 8 4 L.S. 10 PLAN 20 TEMP -173(2) BOND $H LIST 4 fmap 2 acta OMIT 0 6 0 OMIT 1 1 1 OMIT 2 2 2 REM REM REM WGHT 0.101400 0.439400 FVAR 0.54399 C3 1 0.202986 0.482653 0.827120 11.00000 0.04666 0.04734 = 0.05753 -0.01639 0.00835 0.00422 C4 1 0.139512 0.504132 0.920201 11.00000 0.05581 0.07877 = 0.07758 -0.03771 0.02067 -0.00096 AFIX 137 H4A 2 0.039334 0.490859 0.913893 11.00000 -1.50000 H4B 2 0.147991 0.554941 0.928758 11.00000 -1.50000 H4C 2 0.189571 0.480686 0.979014 11.00000 -1.50000 AFIX 0 C5 1 0.253959 0.522124 0.752618 11.00000 0.05464 0.03553 = 0.06403 -0.00583 -0.00066 0.00297 AFIX 43 H5 2 0.258564 0.571728 0.749676 11.00000 -1.20000 AFIX 0 C6 1 0.297437 0.475116 0.682436 11.00000 0.05533 0.03738 = 0.04682 0.00032 0.00122 -0.00399 C7 1 0.364668 0.491405 0.588929 11.00000 0.08887 0.04576 = 0.05019 0.00763 0.00523 -0.02001 AFIX 137 H7A 2 0.465981 0.480623 0.599941 11.00000 -1.50000 H7B 2 0.351896 0.541160 0.572624 11.00000 -1.50000 H7C 2 0.320260 0.463123 0.532840 11.00000 -1.50000 AFIX 0 C8 1 0.193049 0.352503 0.860722 11.00000 0.04910 0.05030 = 0.04243 -0.00417 0.01784 -0.00775 AFIX 23 H8A 2 0.145456 0.316013 0.816519 11.00000 -1.20000 H8B 2 0.130164 0.364404 0.912817 11.00000 -1.20000 AFIX 0 C9 1 0.330404 0.323856 0.911416 11.00000 0.05459 0.04230 = 0.04085 0.00151 0.01222 -0.00901 AFIX 23 H9A 2 0.313959 0.278062 0.942870 11.00000 -1.20000 H9B 2 0.398519 0.317042 0.861045 11.00000 -1.20000 AFIX 0 C11 1 0.535455 0.364666 1.009588 11.00000 0.05238 0.04201 = 0.04176 0.00291 0.00984 -0.00267 AFIX 23 H11A 2 0.558304 0.314433 1.019530 11.00000 -1.20000 H11B 2 0.566308 0.389389 1.073496 11.00000 -1.20000 AFIX 0 C12 1 0.615552 0.393320 0.926861 11.00000 0.04506 0.03608 = 0.04148 -0.00119 0.00693 -0.00438 C13 1 0.573057 0.456222 0.880932 11.00000 0.04413 0.03734 = 0.05060 0.00260 0.01370 0.00068 AFIX 43 H13 2 0.491928 0.479531 0.900313 11.00000 -1.20000 AFIX 0 C14 1 0.647265 0.485589 0.807132 11.00000 0.04635 0.03649 = 0.04906 0.00524 0.01110 0.00062 AFIX 43 H14 2 0.616377 0.528631 0.776596 11.00000 -1.20000 AFIX 0 C15 1 0.766859 0.452370 0.777472 11.00000 0.04404 0.03843 = 0.04079 -0.00064 0.00821 -0.00175 C16 1 0.807810 0.389219 0.822035 11.00000 0.04647 0.03798 = 0.04952 -0.00076 0.01311 0.00271 AFIX 43 H16 2 0.887725 0.365409 0.801610 11.00000 -1.20000 AFIX 0 C17 1 0.733619 0.359853 0.896590 11.00000 0.05352 0.03182 = 0.04698 0.00209 0.00917 -0.00040 AFIX 43 H17 2 0.764141 0.316661 0.926825 11.00000 -1.20000 AFIX 0 C18 1 0.846726 0.484346 0.697595 11.00000 0.04658 0.04213 = 0.04919 0.00269 0.01345 0.00260 AFIX 23 H18A 2 0.947406 0.470122 0.708266 11.00000 -1.20000 H18B 2 0.806636 0.467923 0.630012 11.00000 -1.20000 AFIX 0 C20 1 0.908907 0.594152 0.631762 11.00000 0.04694 0.04624 = 0.04916 0.00825 0.01789 0.00041 AFIX 23 H20A 2 0.885914 0.573624 0.563736 11.00000 -1.20000 H20B 2 1.012408 0.590774 0.650308 11.00000 -1.20000 AFIX 0 C21 1 0.862069 0.669790 0.632185 11.00000 0.04940 0.04288 = 0.04066 0.00141 0.01353 -0.00760 AFIX 23 H21A 2 0.882283 0.688899 0.701312 11.00000 -1.20000 H21B 2 0.917310 0.697230 0.587064 11.00000 -1.20000 AFIX 0 C23 1 0.604852 0.682945 0.657560 11.00000 0.05794 0.02892 = 0.04946 -0.00290 0.02772 -0.00120 C24 1 0.628182 0.688547 0.769436 11.00000 0.07832 0.05040 = 0.04774 -0.00526 0.03269 -0.00496 AFIX 137 H24A 2 0.686753 0.649301 0.796678 11.00000 -1.50000 H24B 2 0.536773 0.687317 0.797123 11.00000 -1.50000 H24C 2 0.676397 0.732713 0.788249 11.00000 -1.50000 AFIX 0 C25 1 0.481573 0.683291 0.593074 11.00000 0.05132 0.03797 = 0.06409 0.00023 0.03004 0.00213 AFIX 43 H25 2 0.388058 0.686446 0.611691 11.00000 -1.20000 AFIX 0 C26 1 0.519617 0.678171 0.495920 11.00000 0.04369 0.04103 = 0.05572 0.00103 0.01593 0.00046 C27 1 0.427097 0.677361 0.396925 11.00000 0.04633 0.07605 = 0.06631 0.00500 0.00849 -0.00244 AFIX 137 H27A 2 0.435682 0.722151 0.362291 11.00000 -1.50000 H27B 2 0.328367 0.670076 0.409319 11.00000 -1.50000 H27C 2 0.456955 0.639329 0.354658 11.00000 -1.50000 AFIX 0 CL1 3 -0.007609 0.331516 0.590927 11.00000 0.04424 0.04460 = 0.04990 -0.00216 0.02049 -0.00152 CL2 3 0.296255 0.219367 0.699631 11.00000 0.05798 0.03331 = 0.04984 0.00188 0.01201 -0.00068 N1 4 0.273801 0.409023 0.711357 11.00000 0.04987 0.03464 = 0.03810 -0.00223 0.01235 -0.00346 N2 4 0.214505 0.414643 0.800581 11.00000 0.04749 0.04052 = 0.04221 -0.00616 0.01440 -0.00017 N22 4 0.712768 0.677655 0.599341 11.00000 0.05098 0.03139 = 0.03790 -0.00102 0.01839 -0.00218 N28 4 0.662045 0.674284 0.499413 11.00000 0.04549 0.03721 = 0.04032 -0.00115 0.01588 -0.00108 O10 5 0.386033 0.372509 0.986664 11.00000 0.05133 0.04915 = 0.03950 -0.00055 0.01380 -0.00422 O19 5 0.835807 0.557989 0.703277 11.00000 0.06403 0.04152 = 0.05507 0.00836 0.02784 0.00340 ZN1 6 0.228610 0.321278 0.623635 11.00000 0.04594 0.03257 = 0.03767 -0.00130 0.01582 -0.00229 HKLF 4 REM js98_a.res in P2(1)/n REM R1 = 0.0457 for 3906 Fo > 4sig(Fo) and 0.0466 for all 4097 data REM 284 parameters refined using 0 restraints END WGHT 0.1014 0.4394 REM Highest difference peak 1.134, deepest hole -0.723, 1-sigma level 0.119 Q1 1 -0.0533 0.6405 0.9077 11.00000 0.05 1.13 Q2 1 0.5738 0.3241 1.0432 11.00000 0.05 0.41 Q3 1 0.2643 0.2718 0.6639 11.00000 0.05 0.38 Q4 1 0.7547 0.4255 0.5845 11.00000 0.05 0.36 Q5 1 0.2653 0.3699 0.6632 11.00000 0.05 0.36 Q6 1 0.2826 0.1970 0.6003 11.00000 0.05 0.36 Q7 1 0.2916 0.1841 0.5839 11.00000 0.05 0.36 Q8 1 0.3016 0.2180 0.6180 11.00000 0.05 0.35 Q9 1 0.3801 0.2765 0.8974 11.00000 0.05 0.34 Q10 1 0.8104 0.6669 0.9252 11.00000 0.05 0.34 Q11 1 0.4492 0.1707 0.5959 11.00000 0.05 0.34 Q12 1 0.6016 0.6751 0.7057 11.00000 0.05 0.32 Q13 1 0.0354 0.3722 0.6401 11.00000 0.05 0.31 Q14 1 0.5227 0.7036 0.5569 11.00000 0.05 0.31 Q15 1 0.0066 0.3186 0.7216 11.00000 0.05 0.30 Q16 1 0.5366 0.6457 0.6163 11.00000 0.05 0.30 Q17 1 0.7232 0.7182 0.9110 11.00000 0.05 0.30 Q18 1 0.2181 0.1708 0.7899 11.00000 0.05 0.29 Q19 1 0.4369 0.5248 0.6027 11.00000 0.05 0.29 Q20 1 0.2853 0.5090 0.5573 11.00000 0.05 0.29 ; _shelx_res_checksum 13039 _shelx_hkl_file ; -1 0 0 0.45300 0.22743 1 3 0 0 1.02901 0.68307 1 -3 0 0 0.72101 0.44564 1 -4 0 0 2223.59 160.761 1 4 0 0 2373.04 161.054 1 4 0 0 2390.85 161.360 1 -5 0 0 0.08294 0.58283 1 5 0 0 -0.0452 0.91656 1 5 0 0 0.73830 1.03960 1 6 0 0 1.74455 1.27985 1 -6 0 0 2.72723 0.72181 1 6 0 0 1.46856 0.98436 1 7 0 0 -0.0106 0.78761 1 -7 0 0 -0.3493 0.54817 1 7 0 0 -0.2314 1.45624 1 8 0 0 280.066 20.4321 1 -8 0 0 309.593 19.6990 1 8 0 0 249.684 19.8423 1 9 0 0 -0.0152 2.16101 1 10 0 0 56.1216 4.67874 1 -10 0 0 65.5338 4.59216 1 10 0 0 57.0433 5.86465 1 -11 0 0 -0.1356 0.65302 1 11 0 0 -0.3185 2.13750 1 11 0 0 -0.3365 0.65742 1 0 -1 0 1.27131 0.36498 1 -1 -1 0 240.213 16.9837 1 1 -1 0 269.098 16.7339 1 -1 1 0 212.124 16.6918 1 2 -1 0 205.750 14.6633 1 -2 1 0 201.836 14.6745 1 -2 1 0 209.675 14.8869 1 2 1 0 225.235 15.0354 1 3 -1 0 411.195 30.8069 1 3 -1 0 483.933 30.9991 1 -3 -1 0 467.953 30.9045 1 -3 1 0 387.613 30.7973 1 3 1 0 471.460 31.2372 1 -4 -1 0 492.359 33.9304 1 4 -1 0 472.945 34.0558 1 4 -1 0 503.462 33.9673 1 4 1 0 546.581 34.5042 1 -4 1 0 428.722 33.8877 1 5 -1 0 1235.28 86.4927 1 5 -1 0 1329.93 86.4274 1 -5 -1 0 1200.98 86.2550 1 -5 1 0 1153.45 86.2480 1 5 1 0 1319.25 86.8861 1 6 -1 0 78.0588 5.70256 1 -6 -1 0 70.7514 5.40617 1 6 -1 0 70.3516 5.59118 1 -6 1 0 67.5413 5.39994 1 6 1 0 83.1517 6.31036 1 6 1 0 76.3385 6.18565 1 7 -1 0 39.1760 3.30414 1 7 -1 0 34.2153 2.94542 1 -7 -1 0 34.0192 2.73531 1 -7 1 0 30.6789 2.72423 1 7 1 0 32.0867 3.15315 1 7 1 0 38.1039 4.06636 1 8 -1 0 185.289 12.7523 1 -8 -1 0 165.044 12.0669 1 8 -1 0 159.295 12.2161 1 -8 1 0 168.710 12.0858 1 8 1 0 170.938 12.4022 1 8 1 0 173.518 13.1280 1 9 -1 0 60.6680 5.21300 1 9 1 0 58.3100 5.56304 1 -9 1 0 50.5869 4.19354 1 10 -1 0 36.4563 3.10692 1 -10 -1 0 38.3200 2.99826 1 10 -1 0 34.2445 4.15084 1 10 1 0 40.3384 4.72786 1 -10 1 0 38.9812 3.07543 1 10 1 0 35.1718 3.16939 1 11 -1 0 -0.0371 0.63019 1 11 -1 0 0.94975 2.24294 1 -11 -1 0 0.15925 0.61050 1 -11 1 0 0.35726 0.74547 1 11 1 0 1.34022 2.23690 1 11 1 0 0.00022 0.65482 1 2 -2 0 184.619 12.6753 1 2 -2 0 183.777 12.6778 1 -2 -2 0 190.073 13.1006 1 -2 2 0 172.745 12.7239 1 -2 2 0 171.658 12.6614 1 3 -2 0 1257.37 86.7794 1 3 -2 0 1295.93 86.7055 1 -3 2 0 1182.43 86.7249 1 3 2 0 1281.06 87.3686 1 4 -2 0 2190.64 142.451 1 4 -2 0 1801.81 142.132 1 -4 2 0 2003.82 142.206 1 4 2 0 2245.08 143.071 1 5 -2 0 64.0346 4.97824 1 5 -2 0 69.5350 4.93144 1 -5 -2 0 60.7079 4.90446 1 -5 2 0 70.9711 4.94620 1 5 2 0 64.5022 5.93152 1 6 -2 0 5.76587 1.14290 1 6 -2 0 6.04323 0.99076 1 -6 -2 0 5.76789 0.88670 1 -6 2 0 6.49719 0.97859 1 7 -2 0 292.680 18.9116 1 -7 -2 0 281.945 18.6519 1 7 -2 0 238.534 18.7328 1 -7 2 0 265.927 18.6726 1 7 2 0 249.582 19.4934 1 7 2 0 260.979 19.6568 1 8 -2 0 22.3535 2.47994 1 -8 -2 0 23.1676 1.93263 1 8 -2 0 20.8245 2.04506 1 8 2 0 20.8866 2.48528 1 -8 2 0 19.8322 1.98958 1 8 2 0 26.9642 3.96723 1 9 -2 0 -0.1286 1.49506 1 -9 -2 0 0.46645 0.65578 1 9 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2.87004 1 6 -3 0 35.6008 2.85694 1 6 -3 0 37.5216 2.93258 1 -6 3 0 31.6877 2.89372 1 -7 -3 0 242.916 17.8371 1 7 -3 0 269.664 18.0149 1 7 -3 0 253.716 17.9733 1 -7 3 0 249.941 17.9567 1 -8 -3 0 0.72476 0.68400 1 8 -3 0 0.59170 0.71588 1 8 -3 0 0.92579 1.10520 1 -8 3 0 0.09505 0.80301 1 8 3 0 0.45323 2.54692 1 8 3 0 0.28141 1.88104 1 9 -3 0 391.195 26.8964 1 -9 -3 0 402.434 26.4690 1 9 3 0 361.338 27.7306 1 9 3 0 346.948 26.9173 1 -9 3 0 387.290 26.5829 1 10 -3 0 7.01116 1.07145 1 10 -3 0 9.75737 2.15617 1 10 3 0 6.68030 1.44870 1 11 -3 0 9.63418 1.18430 1 -11 -3 0 10.2312 1.13411 1 11 -3 0 7.83518 2.32024 1 -11 3 0 6.72573 3.84917 2 11 3 0 6.39137 1.35629 1 11 3 0 9.34291 2.96793 1 0 -4 0 1270.78 89.1916 1 0 4 0 1295.77 89.0835 1 -1 -4 0 5674.58 388.067 1 1 4 0 5547.73 388.012 1 2 -4 0 1052.55 66.1818 1 -2 -4 0 903.925 66.6991 1 2 4 0 948.651 67.3886 1 -2 4 0 910.145 66.0405 1 3 -4 0 583.743 43.2463 1 3 -4 0 605.717 43.2941 1 3 4 0 677.147 44.6599 1 -3 4 0 563.556 43.2764 1 -3 4 0 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69.2408 1 -4 6 -4 1046.65 68.6941 1 5 -6 4 104.162 7.93715 1 -5 -6 -4 114.116 8.39516 1 5 -6 4 105.223 7.47568 1 -5 6 -4 114.256 7.56785 1 5 6 4 90.8119 8.12408 1 -6 -6 -4 154.952 10.9384 1 6 -6 4 152.567 10.4063 1 6 -6 4 138.347 10.7423 1 7 -6 4 295.064 19.6428 1 -7 -6 -4 314.342 19.8526 1 7 -6 4 267.535 19.8748 1 7 6 4 246.153 20.3514 1 -8 -6 -4 72.6046 4.75490 1 8 -6 4 54.1153 4.82783 1 8 -6 4 64.4375 4.84367 1 8 6 4 65.7526 5.59137 1 -9 -6 -4 23.2709 1.69032 1 9 -6 4 19.6912 2.07203 1 9 -6 4 15.4766 1.82169 1 9 6 4 21.7221 2.76753 1 10 -6 4 2.43464 0.91311 1 10 -6 4 0.84115 0.67813 1 10 6 4 2.84107 1.50358 1 10 -7 -4 135.468 9.77261 1 -10 -7 4 137.472 9.66537 1 10 -7 -4 142.373 9.85391 1 10 7 -4 138.263 11.3949 1 -10 7 4 110.581 14.4774 2 9 -7 -4 2.15157 0.85427 1 9 -7 -4 1.51239 0.91796 1 -9 -7 4 2.35712 0.83041 1 9 7 -4 0.78634 2.98816 1 -9 7 4 0.44209 4.82455 2 8 -7 -4 8.13503 1.36522 1 8 -7 -4 7.29946 1.14521 1 -8 -7 4 6.70816 1.21417 1 8 7 -4 4.87516 3.22962 1 -8 7 4 3.13310 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434.049 31.6806 1 -1 -9 4 431.582 32.3497 1 1 9 -4 486.301 32.8417 1 -1 9 4 415.962 31.4375 1 0 -9 -4 1.50954 1.45255 1 0 -9 4 -0.2359 2.14463 1 0 -9 -4 1.16040 6.04684 2 0 9 4 1.17507 0.83357 1 1 -9 4 7.74170 2.61181 1 -1 -9 -4 5.60197 2.01021 1 1 9 4 7.61686 1.48242 1 -1 9 -4 5.85571 1.91072 1 2 -9 4 5.19142 2.92952 1 -2 -9 -4 4.95491 2.41730 1 2 9 4 3.52906 1.20336 1 -2 9 -4 3.49868 1.19182 1 3 -9 4 9.62957 2.55244 1 -3 -9 -4 9.52723 2.75094 1 3 9 4 10.8471 1.70035 1 -3 9 -4 9.25110 1.24581 1 4 -9 4 3.32439 3.75436 2 4 -9 4 1.98348 1.87328 1 -4 -9 -4 1.14272 2.16837 1 -4 9 -4 1.80335 0.58528 1 4 9 4 1.65312 1.37294 1 5 -9 4 242.000 18.0711 1 5 -9 4 227.536 17.3650 1 -5 -9 -4 279.956 18.5342 1 -5 9 -4 252.004 17.3689 1 5 9 4 241.250 18.0723 1 6 -9 4 88.3181 7.31272 1 -6 -9 -4 96.7683 7.53259 1 6 -9 4 93.4959 6.59722 1 -6 9 -4 90.9993 6.67341 1 6 9 4 89.1117 7.45357 1 7 -9 4 2.18922 0.54595 1 7 -9 4 2.69494 1.47671 1 -7 9 -4 1.88321 1.02942 1 7 9 4 1.91475 1.74265 1 8 -9 4 1.85722 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298.771 22.3525 1 -5 6 8 314.446 22.0549 1 -4 -6 8 1932.90 135.612 1 4 -6 -8 1815.33 135.493 1 4 -6 -8 1941.56 136.002 1 -4 6 8 2254.67 142.029 2 -4 6 8 1988.05 136.245 1 4 6 -8 1837.77 136.501 1 3 -6 -8 463.069 31.9174 1 -3 -6 8 416.328 31.9127 1 3 -6 -8 458.943 32.1176 1 3 6 -8 464.159 33.0296 1 -3 6 8 486.043 38.6260 2 -3 6 8 456.453 32.2666 1 2 -6 -8 1466.24 105.437 1 -2 -6 8 1481.75 105.475 1 2 6 -8 1574.88 106.521 1 -2 6 8 1608.92 114.137 2 -2 6 8 1493.76 105.874 1 1 -6 -8 119.398 8.99386 1 1 -6 -8 121.957 8.91663 1 -1 -6 8 130.756 8.96062 1 -1 6 8 134.368 9.16099 1 -1 6 8 100.255 15.6387 2 0 -6 -8 1857.24 129.029 1 0 -6 8 1871.57 128.578 1 0 -6 -8 1763.77 128.561 1 0 6 8 1953.98 129.015 1 -1 -6 -8 63.8054 5.10758 1 -1 -6 -8 67.2550 5.33658 1 1 -6 8 74.5934 5.09202 1 -1 6 -8 65.3591 6.03282 1 1 6 8 69.7072 5.21685 1 -2 -6 -8 853.595 55.4104 1 -2 6 -8 731.109 55.3646 1 3 -6 8 159.238 11.0076 1 -3 -6 -8 156.229 11.2235 1 -3 -6 -8 175.532 11.9395 1 -3 6 -8 138.815 11.1725 1 3 6 8 162.109 11.2584 1 -4 -6 -8 54.0485 4.49813 1 -4 -6 -8 43.6854 3.40455 1 4 6 8 39.6124 3.35068 1 -5 -6 -8 3.55066 1.61810 1 5 6 8 1.45936 0.57219 1 -6 -6 -8 2.57621 1.96525 2 -6 -6 -8 1.90899 0.98493 1 6 6 8 1.90311 0.54066 1 7 6 8 2.29088 0.51627 1 -8 -6 -8 3.54091 0.44813 1 -8 -6 -8 3.31880 0.36274 1 -9 -7 8 15.0260 1.68452 1 9 -7 -8 17.6043 1.85275 1 9 -7 -8 20.2183 2.00301 1 9 7 -8 15.0935 3.22443 1 9 7 -8 18.4628 3.89231 1 8 -7 -8 56.1804 4.21382 1 -8 -7 8 44.7232 4.09251 1 8 -7 -8 57.3515 4.37345 1 -8 7 8 58.5019 8.86764 2 8 7 -8 49.0680 6.09925 1 7 -7 -8 69.9066 5.45507 1 7 -7 -8 78.7070 5.36937 1 -7 -7 8 62.9971 5.26756 1 7 7 -8 61.6749 6.95595 1 -7 7 8 70.6393 9.96642 2 6 -7 -8 204.403 14.8535 1 6 -7 -8 226.874 14.7412 1 -6 -7 8 187.589 14.6825 1 -6 7 8 220.075 15.6496 1 6 7 -8 191.815 16.0951 1 5 -7 -8 152.393 11.0044 1 5 -7 -8 164.654 10.9159 1 -5 -7 8 148.931 10.8864 1 -5 7 8 147.700 16.6527 2 5 7 -8 136.047 12.3011 1 -5 7 8 146.448 11.3314 1 4 -7 -8 65.6786 5.05361 1 -4 -7 8 59.0417 4.92691 1 4 7 -8 58.4919 6.61717 1 -4 7 8 79.5696 11.1396 2 -3 -7 8 71.4697 5.86013 1 3 -7 -8 71.2649 5.80001 1 3 -7 -8 77.5147 5.92526 1 3 7 -8 93.3987 7.82574 1 -3 7 8 80.3107 12.9093 2 -3 7 8 82.6700 6.14225 1 2 -7 -8 516.861 38.5408 1 2 -7 -8 553.259 38.4010 1 -2 -7 8 584.395 38.4935 1 -2 7 8 600.292 38.7421 1 2 7 -8 553.253 39.6589 1 -2 7 8 488.355 46.7751 2 1 -7 -8 169.792 11.4989 1 1 -7 -8 186.794 11.7216 1 -1 7 8 132.636 11.5324 1 1 7 -8 149.372 12.5996 1 0 -7 -8 8.18793 1.23595 1 0 -7 -8 9.08388 1.36916 1 0 -7 8 11.5878 1.40965 1 0 7 8 10.5242 1.37194 1 0 7 -8 8.51526 2.56235 1 -1 -7 -8 120.781 8.66127 1 -1 -7 -8 108.525 8.34835 1 1 -7 8 122.213 8.34380 1 -1 7 -8 99.5663 9.09716 1 1 7 8 119.929 8.43569 1 2 -7 8 68.5869 4.90778 1 -2 -7 -8 67.7544 5.05630 1 -2 -7 -8 62.8173 5.43966 1 -2 7 -8 57.1022 5.49943 1 2 7 8 72.0250 5.06443 1 3 -7 8 191.353 12.8990 1 -3 -7 -8 180.896 13.7650 1 3 7 8 201.506 13.1656 1 -3 7 -8 163.264 13.0685 1 4 -7 8 20.5594 1.65796 1 4 -7 8 22.1322 2.50725 2 -4 -7 -8 31.6519 3.44332 1 4 7 8 26.6360 2.16598 1 -4 7 -8 23.5382 1.71650 1 -6 -7 -8 15.7643 3.77560 2 -6 -7 -8 16.8166 2.09722 1 6 7 8 13.4698 1.35390 1 -7 -7 -8 3.55457 0.82672 1 -7 -7 -8 2.97813 2.48232 2 7 7 8 2.41695 0.59057 1 -8 -7 -8 148.334 10.1193 1 -8 -7 -8 123.857 11.4548 2 8 7 8 161.779 10.2555 1 -9 -8 8 174.300 11.3039 1 9 8 -8 142.795 12.9002 1 -9 8 8 142.371 16.9345 2 8 -8 -8 89.7600 6.61929 1 8 -8 -8 95.1453 6.47745 1 -8 -8 8 85.9240 6.42364 1 -8 8 8 66.6890 11.6430 2 8 8 -8 84.0452 8.42183 1 7 -8 -8 12.5315 1.43800 1 7 -8 -8 10.6496 1.43192 1 -7 -8 8 10.6602 1.43170 1 7 8 -8 10.2542 3.36440 1 -7 8 8 8.58848 2.74881 1 -7 8 8 11.3056 7.12290 2 6 -8 -8 75.1292 5.74975 1 -6 8 8 65.5658 10.9056 2 -6 8 8 78.8252 6.39165 1 6 8 -8 89.4902 7.98927 1 -5 -8 8 168.256 13.2105 1 5 -8 -8 186.031 13.2006 1 5 -8 -8 158.821 13.2680 1 5 8 -8 209.665 14.9725 1 -5 8 8 187.903 13.5781 1 -5 8 8 220.389 22.6784 2 -4 -8 8 337.571 26.0541 1 4 -8 -8 359.105 26.0199 1 4 -8 -8 397.573 26.2325 1 -4 8 8 346.638 34.2545 2 -4 8 8 410.000 26.3865 1 -3 -8 8 1.52162 1.00927 1 3 -8 -8 0.39745 0.73960 1 3 -8 -8 1.52113 0.87448 1 -3 8 8 2.17184 7.22016 2 -3 8 8 0.35968 0.99728 1 3 8 -8 2.24744 3.02259 1 2 -8 -8 945.500 65.3585 1 2 -8 -8 886.818 65.0584 1 -2 8 8 896.368 65.3575 1 2 8 -8 1033.08 66.5381 1 1 -8 -8 142.316 11.0625 1 -1 -8 8 144.506 11.2003 1 1 8 -8 166.043 12.4729 1 -1 8 8 168.220 11.2859 1 0 -8 -8 989.720 72.0976 1 0 -8 -8 1145.73 72.5539 1 0 -8 8 1080.86 72.2131 1 0 8 8 1003.89 72.3161 1 0 8 -8 979.216 73.1178 1 -1 -8 -8 71.7751 5.82146 1 -1 -8 -8 68.1495 5.50627 1 1 -8 8 78.3164 5.59289 1 1 8 8 72.5449 5.52767 1 -2 -8 -8 289.350 20.2004 1 2 -8 8 270.149 19.5953 1 2 8 8 317.999 19.7690 1 -2 8 -8 236.730 19.9875 1 -3 -8 -8 90.9111 9.68205 2 -3 -8 -8 97.7822 7.83091 1 3 8 8 107.365 7.03875 1 -3 8 -8 84.4066 6.98694 1 -4 -8 -8 23.8374 4.93086 2 4 -8 8 17.2762 3.71788 2 -4 -8 -8 25.7532 3.32255 1 4 -8 8 21.0961 1.58563 1 -4 8 -8 17.5718 1.55344 1 4 8 8 25.2741 1.95956 1 -5 -8 -8 99.9361 7.66820 1 -5 -8 -8 82.8090 9.62918 2 5 8 8 95.0134 6.77579 1 -6 -8 -8 33.5397 3.31159 1 -6 -8 -8 28.8258 5.48727 2 6 8 8 28.6529 2.44683 1 -7 -8 -8 25.0078 2.23133 1 -7 -8 -8 16.5329 4.46921 2 7 8 8 22.2630 1.89118 1 -8 -8 -8 2.70072 0.58511 1 8 8 8 2.98926 0.73992 1 9 -9 -8 196.811 13.7183 1 -9 -9 8 183.245 13.4745 1 9 -9 -8 205.677 13.5551 1 9 9 -8 162.720 14.9728 1 8 -9 -8 50.4103 3.82192 1 -8 -9 8 45.1612 3.75408 1 8 -9 -8 53.7129 3.99795 1 8 9 -8 42.0047 5.78723 1 -8 9 8 38.1814 9.89389 2 7 -9 -8 152.055 11.7307 1 -7 -9 8 162.664 11.6200 1 7 -9 -8 170.202 11.6155 1 -7 9 8 172.669 12.4480 1 -7 9 8 145.889 18.4039 2 6 -9 -8 17.3339 1.86510 1 6 -9 -8 17.4551 1.74066 1 -6 -9 8 15.4016 1.76154 1 6 9 -8 16.7161 3.81877 1 -6 9 8 16.6958 2.35453 1 -6 9 8 13.1996 8.22301 2 5 -9 -8 271.591 18.4019 1 5 -9 -8 289.957 18.6334 1 -5 -9 8 233.117 18.3845 1 5 9 -8 257.083 19.9076 1 -5 9 8 232.322 26.6709 2 -5 9 8 265.099 18.6855 1 4 -9 -8 3.47468 1.04839 1 4 -9 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41.4915 3.22766 1 -4 -9 -8 55.3301 4.91200 1 -4 9 -8 39.6481 3.15191 1 4 9 8 44.6731 3.46244 1 5 -9 8 171.352 11.7918 1 -5 -9 -8 168.913 16.1543 2 -6 -9 -8 18.0972 5.49142 2 6 9 8 23.4224 1.98970 1 -7 -9 -8 81.4492 10.2303 2 7 9 8 107.242 7.04237 1 -8 -9 -8 28.1934 5.53515 2 8 9 8 36.7830 2.71053 1 -8 -10 8 0.67047 0.77603 1 8 -10 -8 0.93024 0.67024 1 8 -10 -8 0.58769 0.66278 1 8 10 -8 1.74702 2.56954 1 -8 10 8 0.02735 6.69984 2 7 -10 -8 12.7708 1.56041 1 -7 -10 8 12.1879 1.50714 1 7 -10 -8 11.8575 1.44350 1 -7 10 8 11.9969 1.84821 1 -7 10 8 8.57503 8.33399 2 7 10 -8 9.48066 3.91265 1 6 -10 -8 15.0561 1.75154 1 -6 -10 8 14.8105 1.71442 1 6 -10 -8 15.4208 1.65360 1 6 10 -8 12.6843 4.09788 1 -6 10 8 14.8575 2.09670 1 -6 10 8 8.55655 8.38129 2 5 -10 -8 673.565 45.8490 1 -5 -10 8 553.898 45.5669 1 5 -10 -8 671.000 45.5618 1 -5 10 8 698.368 46.0527 1 5 10 -8 682.664 47.2775 1 -4 -10 8 5.51936 1.25001 1 4 -10 -8 3.90841 1.07968 1 4 -10 -8 5.35727 1.27814 1 -4 10 8 4.69640 1.18544 1 -4 10 8 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938.865 64.1790 1 0 -3 -9 906.707 64.1279 1 0 3 -9 807.451 64.3920 1 0 3 9 961.875 64.7394 1 0 3 9 1034.84 70.4513 2 1 -3 9 39.8498 2.97993 1 -1 -3 -9 35.1644 3.01930 1 -1 -3 -9 37.4085 2.91490 1 -1 3 -9 42.1953 3.05313 1 -1 3 -9 32.7360 3.61819 1 -2 -3 -9 115.738 8.12210 1 2 -3 9 97.9267 8.11433 1 -2 3 -9 113.831 8.12980 1 -2 3 -9 111.511 8.57170 1 2 3 9 135.471 8.51286 1 -3 -3 -9 81.9832 5.35152 1 -3 3 -9 79.6209 5.26560 1 3 3 9 73.1956 5.60685 1 -3 3 -9 63.4989 5.42635 1 -4 -3 -9 453.145 31.9040 1 -4 -3 -9 470.025 32.3840 1 9 -4 -9 1.92911 1.29064 1 -9 -4 9 0.58892 0.80254 1 9 -4 -9 3.04219 1.00032 1 9 4 -9 0.97969 1.29025 1 -9 4 9 2.95669 1.16996 1 9 4 -9 1.94595 2.07364 1 8 -4 -9 139.607 10.5728 1 -8 -4 9 144.288 10.5201 1 8 -4 -9 140.316 10.6808 1 8 4 -9 134.401 11.4249 1 -8 4 9 158.258 10.8501 1 8 4 -9 150.724 11.0421 1 7 -4 -9 4.11802 1.04702 1 7 -4 -9 3.10171 1.20658 1 -7 -4 9 5.20866 1.15404 1 7 4 -9 4.11513 2.31940 1 -7 4 9 4.69874 1.46317 1 7 4 -9 4.57900 1.65338 1 -6 -4 9 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2 -10 73.1755 6.66715 1 -8 2 10 80.5624 6.04078 1 8 2 -10 83.4060 6.22915 1 7 -2 -10 252.443 17.7704 1 7 -2 -10 244.618 17.6605 1 -7 -2 10 246.712 17.5412 1 7 2 -10 258.580 18.0811 1 -7 2 10 245.772 17.6638 1 7 2 -10 230.944 17.8538 1 6 -2 -10 246.282 16.5857 1 6 2 -10 215.199 16.9336 1 5 -2 -10 134.765 9.95021 1 -5 -2 10 137.897 9.85566 1 5 -2 -10 140.454 9.82604 1 5 2 -10 130.270 10.1308 1 -5 2 10 134.543 9.94592 1 5 2 -10 126.696 10.1831 1 4 -2 -10 467.945 30.0991 1 -4 -2 10 468.006 30.1484 1 4 -2 -10 404.358 30.2034 1 4 2 -10 394.284 30.3739 1 -4 2 10 409.656 30.2049 1 -3 -2 10 4.18952 1.06630 1 3 -2 -10 3.68184 1.10612 1 3 -2 -10 4.35805 1.06954 1 3 2 -10 2.60863 1.57343 1 -3 2 10 5.68111 1.33093 1 3 2 -10 4.48680 1.33020 1 2 -2 -10 22.7066 2.08363 1 2 2 -10 24.6435 2.61370 1 -1 -2 10 213.526 15.4822 1 1 -2 -10 209.163 15.5045 1 1 -2 -10 235.822 15.4391 1 -1 2 10 217.131 15.7429 1 1 2 -10 216.653 15.7366 1 1 2 -10 216.131 15.6240 1 0 -2 -10 109.518 8.27856 1 0 -2 10 119.443 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1 -2 -5 -10 330.671 20.8278 1 -2 -5 -10 298.297 20.3875 1 -2 5 -10 281.007 20.4464 1 -2 5 -10 253.727 20.8576 1 2 5 10 311.391 20.6750 1 -3 -5 -10 63.2064 4.59514 1 3 -5 10 43.3583 3.69577 1 -3 -5 -10 56.9037 3.80456 1 -3 5 -10 49.4152 3.67246 1 -3 5 -10 49.8184 3.90124 1 -4 -5 -10 62.9633 4.26197 1 -4 -5 -10 63.6757 5.17514 1 4 5 10 51.7456 4.39938 1 -5 -5 -10 9.07543 0.79004 1 -5 -5 -10 10.4758 1.55754 1 5 5 10 8.14021 0.99166 1 9 -6 -10 0.56427 0.94001 1 9 6 -10 0.59149 1.42248 1 8 -6 -10 12.8076 1.55674 1 -8 -6 10 10.3114 1.45241 1 8 -6 -10 12.1233 1.62139 1 8 6 -10 11.9327 3.69507 1 -8 6 10 10.9053 5.72303 2 8 6 -10 12.4933 2.54341 1 7 -6 -10 131.393 9.79759 1 -7 -6 10 126.170 9.62065 1 7 -6 -10 130.052 9.61733 1 7 6 -10 124.836 10.9628 1 -7 6 10 138.561 14.5648 2 7 6 -10 146.452 10.7353 1 6 -6 -10 793.801 59.6947 1 -6 -6 10 765.926 59.3818 1 6 -6 -10 891.427 59.4066 1 6 6 -10 925.875 60.7547 1 6 6 -10 828.788 60.5001 1 -6 6 10 936.535 65.5376 2 -5 -6 10 11.9684 1.51799 1 5 -6 -10 12.3376 1.59638 1 5 -6 -10 13.1208 1.52015 1 5 6 -10 10.8180 3.24309 1 -5 6 10 14.7765 5.73844 2 4 -6 -10 13.9983 1.52475 1 4 -6 -10 13.4905 1.52869 1 -4 -6 10 12.9631 1.51775 1 -4 6 10 15.5383 2.65901 1 -4 6 10 16.9205 6.93687 2 4 6 -10 12.4746 3.57369 1 3 -6 -10 11.1858 1.46573 1 3 -6 -10 12.1670 1.40844 1 -3 -6 10 11.3024 1.41366 1 -3 6 10 13.2029 1.85216 1 3 6 -10 16.0952 3.54031 1 -3 6 10 11.9047 6.84411 2 2 -6 -10 518.463 36.7322 1 -2 -6 10 529.306 36.5626 1 2 -6 -10 536.429 36.5339 1 -2 6 10 502.530 44.0530 2 2 6 -10 527.505 37.5718 1 -2 6 10 527.901 36.9800 1 1 -6 -10 29.0317 2.33419 1 1 -6 -10 27.2580 2.41417 1 -1 -6 10 26.1667 2.34041 1 -1 6 10 22.1785 9.10236 2 1 6 -10 21.4124 3.64176 1 -1 6 10 28.4141 2.68489 1 0 -6 10 267.984 18.5327 1 0 -6 -10 275.411 18.5309 1 0 6 -10 250.903 19.4028 1 0 6 10 257.036 18.8029 1 -1 -6 -10 6.38416 1.27519 1 -1 -6 -10 6.70382 0.90214 1 1 -6 10 6.13085 0.89315 1 -1 6 -10 4.67980 1.45819 1 1 6 10 4.95301 1.15287 1 -2 -6 -10 29.9749 3.18329 1 2 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-3 6 -14 87.7825 6.59560 1 -3 6 -14 83.4533 6.67163 1 -5 -7 14 -0.5687 0.64601 1 5 -7 -14 4.18113 1.04085 1 5 -7 -14 2.93652 0.82087 1 -5 7 14 0.40365 4.24590 2 5 7 -14 1.30640 2.64412 1 4 -7 -14 75.8336 5.47897 1 4 -7 -14 74.5134 5.66968 1 4 7 -14 72.9779 7.14784 1 -4 7 14 51.5671 11.4684 2 4 7 -14 82.2886 6.11836 1 3 -7 -14 0.73256 0.74722 1 3 -7 -14 1.20779 0.77935 1 -3 -7 14 0.80940 0.80142 1 3 7 -14 1.44867 1.25798 1 -3 7 14 1.51013 5.90071 2 3 7 -14 0.69196 2.80857 1 2 -7 -14 536.497 36.6958 1 2 -7 -14 535.716 36.3679 1 2 7 -14 492.157 37.4131 1 1 -7 -14 77.8765 5.56179 1 -1 -7 14 79.5163 5.68826 1 1 -7 -14 71.7394 5.80024 1 1 7 -14 77.0924 5.89849 1 1 7 -14 66.5128 6.75968 1 0 -7 -14 60.1321 4.68361 1 0 -7 -14 62.0890 4.35112 1 0 -7 14 48.8860 4.37291 1 0 7 -14 62.5438 4.60555 1 0 7 -14 55.1946 5.46310 1 -1 -7 -14 30.0955 2.80205 1 -1 -7 -14 30.0825 2.35631 1 -1 7 -14 24.4652 3.45060 1 2 -7 14 93.0177 6.80813 1 -2 7 -14 98.1347 6.79950 1 -2 7 -14 90.5400 7.32529 1 -4 -8 14 2.60345 0.94804 1 4 -8 -14 2.75930 0.89209 1 4 8 -14 2.74016 2.84566 1 4 8 -14 3.29577 1.71438 1 3 -8 -14 1.69459 0.91093 1 -3 -8 14 0.58912 0.81749 1 3 -8 -14 1.77122 0.71389 1 -3 8 14 2.98810 6.93971 2 3 8 -14 1.24797 1.45424 1 -2 -8 14 22.1161 2.17180 1 2 -8 -14 25.3534 2.34546 1 2 8 -14 20.4634 3.94039 1 2 8 -14 22.9757 2.59096 1 1 -8 -14 9.07107 1.50295 1 -1 -8 14 4.91597 1.05763 1 1 -8 -14 7.46111 1.01253 1 -1 8 14 6.95174 2.25336 1 1 8 -14 10.5674 2.91307 1 1 8 -14 8.75664 1.66838 1 0 -8 14 0.61329 0.66633 1 0 -8 -14 0.77265 0.62712 1 0 8 14 0.52834 1.57524 1 0 8 -14 0.69779 0.90677 1 -1 -8 -14 5.34398 1.46366 1 1 -8 14 7.43801 0.97276 1 -1 8 -14 4.57704 1.27736 1 -1 8 -14 3.62970 2.00445 1 1 8 14 5.27647 1.77635 1 2 -8 14 1.77012 0.56083 1 -2 -8 -14 2.43963 1.49189 1 -2 -8 -14 3.25276 0.67747 1 -2 8 -14 0.98156 1.27645 1 2 8 14 1.55729 1.38001 1 -2 8 -14 1.41747 0.55778 1 4 -9 -14 72.0269 5.57211 1 3 -9 -14 63.1373 4.82333 1 -3 -9 14 57.7196 4.88769 1 3 -9 -14 73.7195 5.13943 1 -3 9 14 59.3902 5.82803 1 3 9 -14 62.5435 6.51387 1 3 9 -14 66.8830 5.60022 1 2 -9 -14 44.7705 3.34940 1 -2 -9 14 39.4339 3.42211 1 2 -9 -14 41.8028 3.63395 1 2 9 -14 36.3555 4.84408 1 -2 9 14 45.2077 4.29978 1 2 9 -14 43.6243 4.01225 1 1 -9 -14 164.218 12.1493 1 1 -9 -14 181.954 11.8223 1 -1 -9 14 152.995 11.8508 1 -1 9 14 182.864 12.5445 1 1 9 -14 156.425 13.0646 1 1 9 -14 155.527 12.2100 1 0 -9 -14 46.0902 4.02845 1 0 -9 -14 52.7869 3.59370 1 0 -9 14 40.3975 3.57570 1 0 9 -14 39.7445 4.82409 1 0 9 -14 45.3507 3.87954 1 0 9 14 50.4870 4.21578 1 -1 -9 -14 136.416 9.88091 1 1 -9 14 123.481 9.27633 1 -1 9 -14 123.870 9.42198 1 -1 9 -14 109.732 10.0338 1 1 9 14 158.443 9.94981 1 -3 10 14 -0.3491 1.51531 1 3 10 -14 -0.1233 1.80869 1 -2 -10 14 -0.0640 0.67562 1 2 -10 -14 0.43787 0.94495 1 2 -10 -14 0.46639 0.63066 1 2 10 -14 -1.4055 1.60829 1 -2 10 14 0.65099 1.45436 1 2 10 -14 -0.0566 2.48592 1 1 -10 -14 25.5073 2.68091 1 1 -10 -14 27.5839 2.32198 1 -1 10 14 28.8342 2.93982 1 1 10 -14 26.6225 4.18331 1 0 -10 -14 0.09106 0.59213 1 0 -10 -14 1.38464 1.23077 1 0 -10 14 -0.4331 0.61012 1 0 10 -14 0.53516 2.05220 1 0 10 14 -0.4299 1.13833 1 0 10 -14 0.28120 1.11681 1 -4 0 15 -0.2577 1.02002 1 4 0 -15 0.20390 1.32059 1 4 0 -15 -0.1124 0.81076 1 3 0 -15 47.7294 4.37152 1 -3 0 15 54.7902 4.40986 1 3 0 -15 52.3033 4.19423 1 2 0 -15 0.23595 1.23008 1 -2 0 15 -0.2065 1.04728 1 2 0 -15 -0.3227 0.69671 1 1 0 -15 27.9453 2.80248 1 1 0 -15 28.9887 2.52240 1 -1 0 15 27.7431 6.04576 2 0 0 15 -0.3471 3.87637 2 0 0 -15 -0.3466 0.56877 1 -1 0 -15 55.9155 4.18272 1 -1 0 -15 52.7638 4.48144 1 -2 0 -15 -0.4942 1.09302 1 -2 0 -15 0.16058 0.56491 1 -4 -1 15 0.83530 1.02145 1 4 -1 -15 1.19232 0.90797 1 4 -1 -15 -0.0167 1.08320 1 4 1 -15 0.71434 0.92176 1 4 1 -15 0.50603 1.53698 1 -4 1 15 0.42718 1.03726 1 3 -1 -15 149.433 10.8434 1 -3 -1 15 146.932 10.9616 1 -3 1 15 162.627 11.1571 1 3 1 -15 148.336 10.8847 1 3 1 -15 137.674 11.0737 1 2 -1 -15 98.2790 7.74006 1 -2 -1 15 120.450 7.97093 1 2 -1 -15 107.654 7.68699 1 2 1 -15 98.5406 7.66092 1 -2 1 15 96.2841 11.7715 2 2 1 -15 97.9616 7.98384 1 1 -1 -15 83.9996 6.62665 1 1 -1 -15 97.8547 6.58796 1 -1 -1 15 91.8894 6.80492 1 1 1 -15 83.0687 6.85742 1 1 1 -15 86.9763 6.52422 1 -1 1 15 75.7024 10.8913 2 0 -1 -15 6.89887 1.01482 1 0 -1 15 5.70631 4.04710 2 0 -1 -15 5.54045 1.31226 1 0 1 -15 6.19109 0.99054 1 0 1 15 3.47446 4.90872 2 -1 -1 -15 143.976 10.1464 1 -1 -1 -15 147.116 10.0737 1 -1 1 -15 118.208 10.3744 1 -1 1 -15 145.522 10.1983 1 -2 -1 -15 4.40254 0.92093 1 -2 -1 -15 1.88947 1.05110 1 -2 1 -15 2.76986 1.38325 1 -2 1 -15 3.58481 0.73583 1 -4 -2 15 1.65127 0.98774 1 4 -2 -15 3.30797 1.01574 1 4 -2 -15 3.20133 1.27830 1 4 2 -15 2.26269 1.82491 1 4 2 -15 1.79451 1.06292 1 -4 2 15 2.67428 1.33238 1 -3 -2 15 29.9776 2.75812 1 3 -2 -15 30.6285 2.62781 1 3 2 -15 28.0031 2.65614 1 3 2 -15 25.9976 3.23516 1 -3 2 15 28.3939 6.59968 2 2 -2 -15 50.5994 4.00042 1 -2 -2 15 48.7546 4.11907 1 2 -2 -15 53.8249 4.05688 1 -2 2 15 50.5841 8.46178 2 2 2 -15 46.3235 3.97605 1 2 2 -15 47.5916 4.58701 1 1 -2 -15 95.1256 7.63457 1 1 -2 -15 107.001 7.68128 1 -1 -2 15 112.784 7.89805 1 1 2 -15 102.802 8.14899 1 1 2 -15 114.566 7.73360 1 -1 2 15 85.5293 12.8025 2 0 -2 -15 9.19130 1.18514 1 0 -2 -15 7.01734 1.32699 1 0 2 -15 8.52928 1.13029 1 0 2 15 8.65448 6.30255 2 -1 -2 -15 0.36409 0.65864 1 -1 -2 -15 0.62810 0.81529 1 -2 -2 -15 31.7887 2.68480 1 -2 -2 -15 31.1868 2.68696 1 -2 2 -15 31.3382 2.48404 1 -2 2 -15 30.3430 3.00773 1 4 -3 -15 6.03683 1.23346 1 -4 -3 15 4.69772 1.20230 1 4 -3 -15 6.04446 1.32589 1 -4 3 15 5.04260 4.79828 2 4 3 -15 5.74300 2.17525 1 4 3 -15 5.78573 1.35162 1 3 -3 -15 25.6930 2.49950 1 3 -3 -15 28.4462 2.54225 1 -3 -3 15 28.0048 2.60298 1 -3 3 15 26.3688 6.82843 2 3 3 -15 26.9720 3.33188 1 3 3 -15 31.0385 2.72664 1 2 -3 -15 118.604 8.03700 1 2 -3 -15 110.352 7.94350 1 -2 -3 15 118.576 8.12002 1 -2 3 15 85.6518 12.8661 2 2 3 -15 106.486 8.04719 1 2 3 -15 100.411 8.58023 1 1 -3 -15 26.5918 2.44967 1 1 -3 -15 30.4390 2.52709 1 -1 -3 15 30.5745 2.65175 1 1 3 -15 27.0548 3.48531 1 -1 3 15 18.7638 8.03798 2 1 3 -15 29.9844 2.55487 1 0 -3 -15 1.63561 0.84987 1 0 -3 15 0.18634 0.89544 1 0 -3 -15 1.38466 0.77320 1 0 3 -15 0.95206 0.66031 1 -1 -3 -15 34.8370 3.10980 1 -1 -3 -15 39.1242 2.91732 1 -1 3 -15 29.3838 3.55321 1 2 -3 15 4.99871 3.49986 2 -2 -3 -15 8.27364 1.11373 1 -2 3 -15 5.46464 1.52205 1 -2 3 -15 9.06665 0.90191 1 4 -4 -15 1.38289 0.98332 1 4 -4 -15 0.99933 0.82124 1 -4 -4 15 1.62701 0.92251 1 -4 4 15 0.59943 4.59194 2 4 4 -15 1.50989 1.04544 1 4 4 -15 0.18649 1.87388 1 3 -4 -15 6.81347 1.24913 1 -3 -4 15 9.42513 1.37504 1 3 -4 -15 7.66685 1.19562 1 3 4 -15 6.19752 1.37645 1 -3 4 15 5.02901 5.28282 2 -2 -4 15 98.6850 7.16526 1 2 -4 -15 99.0969 7.14508 1 2 -4 -15 92.9956 6.99412 1 2 4 -15 91.6416 7.89943 1 -2 4 15 77.2964 12.8521 2 2 4 -15 103.783 7.24011 1 1 -4 -15 5.14211 1.02664 1 -1 -4 15 3.20469 1.03254 1 1 4 -15 4.25556 1.03760 1 1 4 -15 4.99692 2.25746 1 0 -4 -15 35.5127 2.88546 1 0 -4 15 34.7017 3.07974 1 0 -4 -15 38.3119 3.09552 1 0 4 -15 36.0358 2.96973 1 -1 -4 -15 1.02786 0.81302 1 -1 4 -15 0.86157 1.54020 1 3 -5 -15 33.7463 2.85066 1 -3 -5 15 31.1929 2.84412 1 3 -5 -15 34.2728 2.75752 1 -3 5 15 21.3325 8.51899 2 3 5 -15 34.3043 3.04258 1 -2 -5 15 52.3669 4.11661 1 2 -5 -15 56.3528 4.03543 1 2 -5 -15 50.6860 4.09961 1 2 5 -15 47.2382 5.09797 1 2 5 -15 53.9817 4.27483 1 -2 5 15 38.1104 9.98020 2 1 -5 -15 0.65455 0.68713 1 -1 -5 15 0.07860 0.72451 1 1 -5 -15 0.47052 0.75874 1 1 5 -15 0.36178 2.06087 1 1 5 -15 0.22258 0.76228 1 -1 5 15 2.46963 5.84251 2 0 -5 -15 2.39746 0.73104 1 0 -5 15 1.61487 0.81814 1 0 -5 -15 2.65092 0.93289 1 0 5 -15 1.79735 0.75359 1 1 -5 15 3.45301 0.91718 1 -1 -5 -15 4.22124 0.80425 1 -1 -5 -15 4.85926 1.20475 1 -1 5 -15 5.28588 1.82303 1 -1 5 -15 4.02978 0.79281 1 3 -6 -15 6.35131 1.07846 1 3 -6 -15 5.82810 1.18241 1 -3 -6 15 3.10121 1.02513 1 3 6 -15 6.53365 2.81181 1 3 6 -15 6.84788 1.53658 1 -3 6 15 4.88656 6.63296 2 2 -6 -15 -0.7172 0.56775 1 -2 -6 15 0.60406 0.76622 1 2 -6 -15 -0.2274 0.64359 1 -2 6 15 3.27174 6.49076 2 2 6 -15 -0.4407 2.41350 1 2 6 -15 0.21614 0.89369 1 1 -6 -15 78.6849 5.89140 1 -1 -6 15 72.5728 5.73537 1 1 -6 -15 78.3752 5.62294 1 1 6 -15 77.2713 5.85988 1 1 6 -15 72.0188 6.79976 1 0 -6 -15 32.4164 2.79612 1 0 -6 15 30.4049 2.56570 1 0 -6 -15 31.1247 2.44163 1 0 6 -15 24.6756 3.45393 1 0 6 -15 27.5954 2.56268 1 -1 6 -15 28.7094 2.39350 1 -2 -7 15 47.1239 3.86408 1 2 -7 -15 48.0684 3.99380 1 2 -7 -15 52.9139 3.79068 1 2 7 -15 39.6936 5.01316 1 2 7 -15 50.7178 4.14839 1 1 -7 -15 10.2943 1.43876 1 -1 -7 15 9.62256 1.31627 1 1 -7 -15 9.89213 1.18488 1 1 7 -15 11.0266 1.51428 1 1 7 -15 9.39708 2.69145 1 0 -7 -15 2.45198 1.02719 1 0 0 0 0.00 0.00 0 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.0189 _exptl_absorpt_correction_T_min 0.0048 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.72935 9.500 19.109 13.320 89.960 96.197 90.004 ) ; _shelx_hkl_checksum 45845 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C3 C 0.2030(3) 0.48265(15) 0.8271(2) 0.0503(6) Uani 1 1 d . . . . . C4 C 0.1395(3) 0.5041(2) 0.9202(3) 0.0697(9) Uani 1 1 d . . . . . H4A H 0.039334 0.490859 0.913893 0.105 Uiso 1 1 calc GR . . . . H4B H 0.147991 0.554941 0.928758 0.105 Uiso 1 1 calc GR . . . . H4C H 0.189571 0.480686 0.979014 0.105 Uiso 1 1 calc GR . . . . C5 C 0.2540(3) 0.52212(14) 0.7526(2) 0.0519(6) Uani 1 1 d . . . . . H5 H 0.258564 0.571728 0.749676 0.062 Uiso 1 1 calc R . . . . C6 C 0.2974(3) 0.47512(14) 0.68244(19) 0.0468(6) Uani 1 1 d . . . . . C7 C 0.3647(4) 0.49140(16) 0.5889(2) 0.0618(8) Uani 1 1 d . . . . . H7A H 0.465981 0.480623 0.599941 0.093 Uiso 1 1 calc GR . . . . H7B H 0.351896 0.541160 0.572624 0.093 Uiso 1 1 calc GR . . . . H7C H 0.320260 0.463123 0.532840 0.093 Uiso 1 1 calc GR . . . . C8 C 0.1930(3) 0.35250(15) 0.86072(19) 0.0463(6) Uani 1 1 d . . . . . H8A H 0.145456 0.316013 0.816519 0.056 Uiso 1 1 calc R . . . . H8B H 0.130164 0.364404 0.912817 0.056 Uiso 1 1 calc R . . . . C9 C 0.3304(3) 0.32386(13) 0.9114(2) 0.0454(6) Uani 1 1 d . . . . . H9A H 0.313959 0.278062 0.942870 0.054 Uiso 1 1 calc R . . . . H9B H 0.398519 0.317042 0.861045 0.054 Uiso 1 1 calc R . . . . C11 C 0.5355(3) 0.36467(14) 1.00959(18) 0.0450(5) Uani 1 1 d . . . . . H11A H 0.558304 0.314433 1.019530 0.054 Uiso 1 1 calc R . . . . H11B H 0.566308 0.389389 1.073496 0.054 Uiso 1 1 calc R . . . . C12 C 0.6156(3) 0.39332(13) 0.92686(18) 0.0407(5) Uani 1 1 d . . . . . C13 C 0.5731(3) 0.45622(13) 0.88093(19) 0.0434(5) Uani 1 1 d . . . . . H13 H 0.491928 0.479531 0.900313 0.052 Uiso 1 1 calc R . . . . C14 C 0.6473(3) 0.48559(13) 0.80713(19) 0.0435(5) Uani 1 1 d . . . . . H14 H 0.616377 0.528631 0.776596 0.052 Uiso 1 1 calc R . . . . C15 C 0.7669(3) 0.45237(13) 0.77747(17) 0.0408(5) Uani 1 1 d . . . . . C16 C 0.8078(3) 0.38922(13) 0.82204(19) 0.0441(5) Uani 1 1 d . . . . . H16 H 0.887725 0.365409 0.801610 0.053 Uiso 1 1 calc R . . . . C17 C 0.7336(3) 0.35985(13) 0.89659(19) 0.0438(5) Uani 1 1 d . . . . . H17 H 0.764141 0.316661 0.926825 0.053 Uiso 1 1 calc R . . . . C18 C 0.8467(3) 0.48435(14) 0.69759(19) 0.0454(6) Uani 1 1 d . . . . . H18A H 0.947406 0.470122 0.708266 0.054 Uiso 1 1 calc R . . . . H18B H 0.806636 0.467923 0.630012 0.054 Uiso 1 1 calc R . . . . C20 C 0.9089(3) 0.59415(14) 0.6318(2) 0.0465(6) Uani 1 1 d . . . . . H20A H 0.885914 0.573624 0.563736 0.056 Uiso 1 1 calc R . . . . H20B H 1.012408 0.590774 0.650308 0.056 Uiso 1 1 calc R . . . . C21 C 0.8621(3) 0.66979(13) 0.6322(2) 0.0437(6) Uani 1 1 d . . . . . H21A H 0.882283 0.688899 0.701312 0.052 Uiso 1 1 calc R . . . . H21B H 0.917310 0.697230 0.587064 0.052 Uiso 1 1 calc R . . . . C23 C 0.6049(3) 0.68295(11) 0.6576(2) 0.0438(6) Uani 1 1 d . . . . . C24 C 0.6282(4) 0.68855(16) 0.7694(2) 0.0569(7) Uani 1 1 d . . . . . H24A H 0.686753 0.649301 0.796678 0.085 Uiso 1 1 calc GR . . . . H24B H 0.536773 0.687317 0.797123 0.085 Uiso 1 1 calc GR . . . . H24C H 0.676397 0.732713 0.788249 0.085 Uiso 1 1 calc GR . . . . C25 C 0.4816(3) 0.68329(13) 0.5931(2) 0.0494(7) Uani 1 1 d . . . . . H25 H 0.388058 0.686446 0.611691 0.059 Uiso 1 1 calc R . . . . C26 C 0.5196(3) 0.67817(12) 0.4959(2) 0.0460(6) Uani 1 1 d . . . . . C27 C 0.4271(3) 0.67736(17) 0.3969(3) 0.0627(8) Uani 1 1 d . . . . . H27A H 0.435682 0.722151 0.362291 0.094 Uiso 1 1 calc GR . . . . H27B H 0.328367 0.670076 0.409319 0.094 Uiso 1 1 calc GR . . . . H27C H 0.456955 0.639329 0.354658 0.094 Uiso 1 1 calc GR . . . . Cl1 Cl -0.00761(6) 0.33152(3) 0.59093(5) 0.04512(19) Uani 1 1 d . . . . . Cl2 Cl 0.29625(7) 0.21937(3) 0.69963(5) 0.0466(2) Uani 1 1 d . . . . . N1 N 0.2738(2) 0.40902(11) 0.71136(14) 0.0403(4) Uani 1 1 d . . . . . N2 N 0.2145(2) 0.41464(11) 0.80058(15) 0.0427(5) Uani 1 1 d . . . . . N22 N 0.7128(2) 0.67766(9) 0.59934(18) 0.0391(5) Uani 1 1 d . . . . . N28 N 0.6620(2) 0.67428(10) 0.49941(16) 0.0402(5) Uani 1 1 d . . . . . O10 O 0.38603(18) 0.37251(10) 0.98666(12) 0.0460(4) Uani 1 1 d . . . . . O19 O 0.8358(2) 0.55799(10) 0.70328(14) 0.0520(5) Uani 1 1 d . . . . . Zn1 Zn 0.22861(3) 0.32128(2) 0.62363(2) 0.03790(16) Uani 1 1 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 C3 0.0467(13) 0.0473(15) 0.0575(15) -0.0164(12) 0.0084(11) 0.0042(10) C4 0.0558(16) 0.079(2) 0.078(2) -0.0377(18) 0.0207(15) -0.0010(14) C5 0.0546(14) 0.0355(13) 0.0640(16) -0.0058(11) -0.0007(12) 0.0030(11) C6 0.0553(14) 0.0374(13) 0.0468(13) 0.0003(10) 0.0012(11) -0.0040(10) C7 0.089(2) 0.0458(16) 0.0502(15) 0.0076(12) 0.0052(15) -0.0200(14) C8 0.0491(13) 0.0503(15) 0.0424(12) -0.0042(11) 0.0178(10) -0.0077(11) C9 0.0546(15) 0.0423(14) 0.0409(13) 0.0015(9) 0.0122(12) -0.0090(10) C11 0.0524(13) 0.0420(13) 0.0418(12) 0.0029(10) 0.0098(10) -0.0027(10) C12 0.0451(12) 0.0361(12) 0.0415(11) -0.0012(9) 0.0069(10) -0.0044(9) C13 0.0441(12) 0.0373(12) 0.0506(13) 0.0026(10) 0.0137(11) 0.0007(9) C14 0.0464(12) 0.0365(12) 0.0491(13) 0.0052(10) 0.0111(11) 0.0006(10) C15 0.0440(12) 0.0384(12) 0.0408(12) -0.0006(10) 0.0082(10) -0.0018(9) C16 0.0465(12) 0.0380(13) 0.0495(13) -0.0008(10) 0.0131(10) 0.0027(10) C17 0.0535(13) 0.0318(12) 0.0470(12) 0.0021(10) 0.0092(11) -0.0004(10) C18 0.0466(12) 0.0421(13) 0.0492(13) 0.0027(10) 0.0134(11) 0.0026(10) C20 0.0469(13) 0.0462(14) 0.0492(13) 0.0083(11) 0.0179(11) 0.0004(10) C21 0.0494(14) 0.0429(13) 0.0407(13) 0.0014(10) 0.0135(11) -0.0076(10) C23 0.0579(15) 0.0289(12) 0.0495(14) -0.0029(9) 0.0277(13) -0.0012(9) C24 0.0783(19) 0.0504(15) 0.0477(15) -0.0053(12) 0.0327(14) -0.0050(13) C25 0.0513(15) 0.0380(14) 0.0641(18) 0.0002(10) 0.0300(14) 0.0021(10) C26 0.0437(13) 0.0410(14) 0.0557(15) 0.0010(10) 0.0159(12) 0.0005(9) C27 0.0463(15) 0.076(2) 0.066(2) 0.0050(14) 0.0085(14) -0.0024(12) Cl1 0.0442(3) 0.0446(4) 0.0499(4) -0.0022(2) 0.0205(3) -0.0015(2) Cl2 0.0580(4) 0.0333(3) 0.0498(4) 0.0019(2) 0.0120(3) -0.0007(2) N1 0.0499(11) 0.0346(10) 0.0381(10) -0.0022(8) 0.0124(8) -0.0035(8) N2 0.0475(11) 0.0405(11) 0.0422(10) -0.0062(8) 0.0144(9) -0.0002(8) N22 0.0510(12) 0.0314(11) 0.0379(10) -0.0010(7) 0.0184(9) -0.0022(7) N28 0.0455(11) 0.0372(11) 0.0403(11) -0.0012(7) 0.0159(9) -0.0011(7) O10 0.0513(9) 0.0491(10) 0.0395(8) -0.0006(7) 0.0138(7) -0.0042(8) O19 0.0640(11) 0.0415(10) 0.0551(10) 0.0084(8) 0.0278(9) 0.0034(8) Zn1 0.0459(2) 0.0326(2) 0.0377(2) -0.00130(9) 0.01582(15) -0.00229(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0040 0.0020 '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' Cl Cl 0.1550 0.1690 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0120 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2970 1.5350 '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 C5 C3 C4 130.8(3) . . N2 C3 C4 122.1(3) . . N2 C3 C5 107.0(2) . . C3 C4 H4A 109.5 . . C3 C4 H4B 109.5 . . C3 C4 H4C 109.5 . . H4A C4 H4B 109.5 . . H4A C4 H4C 109.5 . . H4B C4 H4C 109.5 . . C3 C5 H5 126.7 . . C3 C5 C6 106.5(2) . . C6 C5 H5 126.7 . . C5 C6 C7 127.7(3) . . N1 C6 C5 110.0(2) . . N1 C6 C7 122.3(2) . . C6 C7 H7A 109.5 . . C6 C7 H7B 109.5 . . C6 C7 H7C 109.5 . . H7A C7 H7B 109.5 . . H7A C7 H7C 109.5 . . H7B C7 H7C 109.5 . . H8A C8 H8B 107.9 . . C9 C8 H8A 109.2 . . C9 C8 H8B 109.2 . . N2 C8 H8A 109.2 . . N2 C8 H8B 109.2 . . N2 C8 C9 112.1(2) . . C8 C9 H9A 110.0 . . C8 C9 H9B 110.0 . . H9A C9 H9B 108.4 . . O10 C9 C8 108.4(2) . . O10 C9 H9A 110.0 . . O10 C9 H9B 110.0 . . H11A C11 H11B 107.9 . . C12 C11 H11A 109.2 . . C12 C11 H11B 109.2 . . O10 C11 H11A 109.2 . . O10 C11 H11B 109.2 . . O10 C11 C12 111.98(19) . . C13 C12 C11 119.4(2) . . C17 C12 C11 122.2(2) . . C17 C12 C13 118.4(2) . . C12 C13 H13 119.5 . . C14 C13 C12 121.1(2) . . C14 C13 H13 119.5 . . C13 C14 H14 119.7 . . C13 C14 C15 120.5(2) . . C15 C14 H14 119.7 . . C14 C15 C18 120.3(2) . . C16 C15 C14 118.4(2) . . C16 C15 C18 121.3(2) . . C15 C16 H16 119.5 . . C15 C16 C17 121.1(2) . . C17 C16 H16 119.5 . . C12 C17 C16 120.5(2) . . C12 C17 H17 119.8 . . C16 C17 H17 119.8 . . C15 C18 H18A 109.9 . . C15 C18 H18B 109.9 . . H18A C18 H18B 108.3 . . O19 C18 C15 108.75(19) . . O19 C18 H18A 109.9 . . O19 C18 H18B 109.9 . . H20A C20 H20B 108.5 . . C21 C20 H20A 110.3 . . C21 C20 H20B 110.3 . . O19 C20 H20A 110.3 . . O19 C20 H20B 110.3 . . O19 C20 C21 107.3(2) . . C20 C21 H21A 109.2 . . C20 C21 H21B 109.2 . . H21A C21 H21B 107.9 . . N22 C21 C20 112.2(2) . . N22 C21 H21A 109.2 . . N22 C21 H21B 109.2 . . C25 C23 C24 130.6(2) . . N22 C23 C24 122.6(3) . . N22 C23 C25 106.8(2) . . C23 C24 H24A 109.5 . . C23 C24 H24B 109.5 . . C23 C24 H24C 109.5 . . H24A C24 H24B 109.5 . . H24A C24 H24C 109.5 . . H24B C24 H24C 109.5 . . C23 C25 H25 126.5 . . C23 C25 C26 107.0(2) . . C26 C25 H25 126.5 . . C25 C26 C27 129.3(3) . . N28 C26 C25 109.5(3) . . N28 C26 C27 121.2(2) . . C26 C27 H27A 109.5 . . C26 C27 H27B 109.5 . . C26 C27 H27C 109.5 . . H27A C27 H27B 109.5 . . H27A C27 H27C 109.5 . . H27B C27 H27C 109.5 . . C6 N1 N2 105.72(19) . . C6 N1 Zn1 129.17(16) . . N2 N1 Zn1 118.30(14) . . C3 N2 C8 128.1(2) . . C3 N2 N1 110.7(2) . . N1 N2 C8 120.41(19) . . C23 N22 C21 127.8(2) . . C23 N22 N28 110.6(2) . . N28 N22 C21 121.4(2) . . C26 N28 N22 106.1(2) . . C26 N28 Zn1 124.52(19) . 3_666 N22 N28 Zn1 128.69(17) . 3_666 C9 O10 C11 111.5(2) . . C18 O19 C20 113.89(19) . . Cl1 Zn1 Cl2 113.09(2) . . N1 Zn1 Cl1 100.45(6) . . N1 Zn1 Cl2 114.57(6) . . N28 Zn1 Cl1 115.23(7) 3_666 . N28 Zn1 Cl2 104.59(6) 3_666 . N28 Zn1 N1 109.23(8) 3_666 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 C3 C4 1.494(4) . C3 C5 1.376(4) . C3 N2 1.355(3) . C4 H4A 0.9800 . C4 H4B 0.9800 . C4 H4C 0.9800 . C5 H5 0.9500 . C5 C6 1.391(4) . C6 C7 1.493(4) . C6 N1 1.347(3) . C7 H7A 0.9800 . C7 H7B 0.9800 . C7 H7C 0.9800 . C8 H8A 0.9900 . C8 H8B 0.9900 . C8 C9 1.506(4) . C8 N2 1.459(3) . C9 H9A 0.9900 . C9 H9B 0.9900 . C9 O10 1.426(3) . C11 H11A 0.9900 . C11 H11B 0.9900 . C11 C12 1.508(3) . C11 O10 1.428(3) . C12 C13 1.389(4) . C12 C17 1.389(4) . C13 H13 0.9500 . C13 C14 1.389(3) . C14 H14 0.9500 . C14 C15 1.396(3) . C15 C16 1.382(4) . C15 C18 1.502(3) . C16 H16 0.9500 . C16 C17 1.396(4) . C17 H17 0.9500 . C18 H18A 0.9900 . C18 H18B 0.9900 . C18 O19 1.414(3) . C20 H20A 0.9900 . C20 H20B 0.9900 . C20 C21 1.513(4) . C20 O19 1.418(3) . C21 H21A 0.9900 . C21 H21B 0.9900 . C21 N22 1.447(4) . C23 C24 1.487(4) . C23 C25 1.376(4) . C23 N22 1.355(3) . C24 H24A 0.9800 . C24 H24B 0.9800 . C24 H24C 0.9800 . C25 H25 0.9500 . C25 C26 1.384(4) . C26 C27 1.504(5) . C26 N28 1.351(4) . C27 H27A 0.9800 . C27 H27B 0.9800 . C27 H27C 0.9800 . Cl1 Zn1 2.2485(7) . Cl2 Zn1 2.2563(7) . N1 N2 1.374(3) . N1 Zn1 2.062(2) . N22 N28 1.367(3) . N28 Zn1 2.035(2) 3_666