#------------------------------------------------------------------------------ #$Date: 2024-12-06 18:34:55 +0200 (Fri, 06 Dec 2024) $ #$Revision: 296381 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/27/1572753.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_1572753 loop_ _publ_author_name 'Anju, Balakrishnan S.' 'Nair, Neeraja R.' 'Rajput, Janavi' 'Bertke, Jeffery A.' 'Mondal, Bhaskar' 'Kundu, Subrata' _publ_section_title ; Role of ancillary ligands in S-nitrosothiol and NO generation from nitrite-thiol interactions at mononuclear zinc(ii) sites. ; _journal_issue 43 _journal_name_full 'Chemical science' _journal_page_first 18000 _journal_page_last 18007 _journal_paper_doi 10.1039/d4sc04853a _journal_volume 15 _journal_year 2024 _chemical_formula_moiety 'C22 H32 N9 O2 Zn, Cl O4' _chemical_formula_sum 'C22 H32 Cl N9 O6 Zn' _chemical_formula_weight 619.38 _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' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary intrinsic _audit_creation_method SHELXL-2019/3 _audit_update_record ; 2024-07-19 deposited with the CCDC. 2024-10-03 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 93.213(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.9977(5) _cell_length_b 24.6887(16) _cell_length_c 13.6159(9) _cell_measurement_reflns_used 9882 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 28.13 _cell_measurement_theta_min 2.23 _cell_volume 2684.3(3) _computing_cell_refinement 'SAINT V8.37A (Bruker, 2005)' _computing_data_collection 'APEX3 V2016.5-0 (Bruker, 2016)' _computing_data_reduction ; SAINT V8.37A, XPREP v2014/2, SADABS V2016/2 (Bruker, 2016) ; _computing_molecular_graphics 'SHELXLE v932 (Hubschle, 2011)' _computing_publication_material 'XCIF V2014-2 (Bruker, 2014)' _computing_structure_refinement 'SHELXL-2019/1 (Sheldrick, 2019)' _computing_structure_solution 'SHELX-2014-5 (Sheldrick, 2015)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Bruker ApexII CCD' _diffrn_measurement_method 'profile data from \f and \w scans' _diffrn_radiation_monochromator 'multilayer mirrors' _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0350 _diffrn_reflns_av_unetI/netI 0.0298 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 36776 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.347 _diffrn_reflns_theta_min 2.229 _exptl_absorpt_coefficient_mu 1.070 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.6294 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS V2016/2 (Bruker, 2016)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.533 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1288 _exptl_crystal_size_max 0.090 _exptl_crystal_size_mid 0.060 _exptl_crystal_size_min 0.040 _refine_diff_density_max 0.592 _refine_diff_density_min -0.373 _refine_diff_density_rms 0.067 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 360 _refine_ls_number_reflns 6671 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.031 _refine_ls_R_factor_all 0.0434 _refine_ls_R_factor_gt 0.0336 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+1.9342P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0820 _refine_ls_wR_factor_ref 0.0858 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5580 _reflns_number_total 6671 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc04853a2.cif _cod_data_source_block ABS1330 _cod_depositor_comments 'Adding full bibliography for 1572750--1572760.cif.' _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1572753 _shelx_shelxl_version_number 2019/3 _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. ; _shelx_estimated_absorpt_t_min 0.910 _shelx_estimated_absorpt_t_max 0.958 _shelx_res_file ; TITL abs1330_a.res in P2(1)/c ABS1330.res created by SHELXL-2019/3 at 11:23:18 on 05-Mar-2024 REM Old TITL ABS1330 in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.101, Rweak 0.005, Alpha 0.042 REM 0.959 for 142 systematic absences, Orientation as input REM Formula found by SHELXT: C31 Cl N4 O2 Zn CELL 0.71073 7.9977 24.6887 13.6159 90 93.213 90 ZERR 4 0.0005 0.0016 0.0009 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Cl N O Zn UNIT 88 128 4 36 24 4 L.S. 20 PLAN 20 SIZE 0.04 0.06 0.09 TEMP -123.15 BOND $H LIST 4 FMAP 2 ACTA OMIT 0 2 0 CONF WGHT 0.040500 1.934200 FVAR 0.40943 ZN1 6 0.716460 0.640090 0.686909 11.00000 0.01432 0.01406 = 0.01760 -0.00126 0.00188 0.00035 O1 5 0.910095 0.577222 0.664534 11.00000 0.02653 0.02568 = 0.03929 -0.00516 -0.00068 0.00525 O2 5 0.895308 0.646086 0.573575 11.00000 0.02488 0.02795 = 0.02822 -0.00495 0.00784 -0.00123 N1 4 0.571999 0.614729 0.803839 11.00000 0.02078 0.01510 = 0.01841 -0.00159 0.00300 -0.00241 N2 4 0.503299 0.564087 0.802257 11.00000 0.02197 0.01376 = 0.01775 0.00061 0.00244 -0.00061 N3 4 0.553781 0.593584 0.590126 11.00000 0.01913 0.01458 = 0.01774 -0.00012 0.00262 -0.00073 N4 4 0.470858 0.550764 0.628673 11.00000 0.01949 0.01410 = 0.01671 -0.00112 0.00256 -0.00040 N5 4 0.902159 0.676569 0.786860 11.00000 0.01735 0.01589 = 0.02075 0.00083 -0.00124 -0.00095 N6 4 0.935007 0.730547 0.780264 11.00000 0.01483 0.01657 = 0.01806 0.00076 -0.00026 -0.00099 N7 4 0.607102 0.717029 0.668151 11.00000 0.01400 0.01522 = 0.01780 -0.00132 0.00171 -0.00051 N8 4 0.703135 0.762763 0.677524 11.00000 0.01297 0.01416 = 0.01862 0.00074 0.00033 -0.00010 N9 4 0.969902 0.601868 0.593921 11.00000 0.02257 0.03607 = 0.04371 -0.01422 0.00813 0.00286 C1 1 0.516735 0.638734 0.884247 11.00000 0.02217 0.01961 = 0.01671 -0.00087 0.00180 -0.00025 C2 1 0.415521 0.602826 0.933821 11.00000 0.02818 0.02029 = 0.01928 -0.00015 0.00692 -0.00199 AFIX 43 H2 2 0.362261 0.609685 0.993205 11.00000 -1.20000 AFIX 0 C3 1 0.408055 0.555641 0.879895 11.00000 0.02652 0.01983 = 0.01863 0.00210 0.00425 -0.00065 C4 1 0.560886 0.695753 0.912022 11.00000 0.03767 0.02008 = 0.02246 -0.00642 0.00949 -0.00452 AFIX 137 H4A 2 0.675879 0.696971 0.940859 11.00000 -1.50000 H4B 2 0.483806 0.708935 0.960138 11.00000 -1.50000 H4C 2 0.551918 0.718736 0.853280 11.00000 -1.50000 AFIX 0 C5 1 0.320782 0.503327 0.896999 11.00000 0.04928 0.02242 = 0.02987 0.00010 0.01555 -0.01129 AFIX 137 H5A 2 0.243259 0.495308 0.840576 11.00000 -1.50000 H5B 2 0.258143 0.506132 0.956621 11.00000 -1.50000 H5C 2 0.403642 0.474192 0.905028 11.00000 -1.50000 AFIX 0 C6 1 0.536611 0.528449 0.720757 11.00000 0.02472 0.01332 = 0.01950 -0.00034 0.00296 0.00236 AFIX 23 H6A 2 0.658955 0.523097 0.718119 11.00000 -1.20000 H6B 2 0.484721 0.492671 0.731377 11.00000 -1.20000 AFIX 0 C7 1 0.475491 0.603346 0.502861 11.00000 0.01991 0.01878 = 0.01722 -0.00125 0.00217 0.00351 C8 1 0.343296 0.566795 0.485951 11.00000 0.01875 0.02350 = 0.02035 -0.00393 -0.00093 0.00098 AFIX 43 H8 2 0.268730 0.565138 0.429212 11.00000 -1.20000 AFIX 0 C9 1 0.341972 0.533773 0.567084 11.00000 0.01690 0.02003 = 0.02166 -0.00742 0.00368 0.00076 C10 1 0.529731 0.648597 0.439533 11.00000 0.03124 0.02439 = 0.02083 0.00436 0.00153 -0.00213 AFIX 137 H10A 2 0.487233 0.682962 0.464144 11.00000 -1.50000 H10B 2 0.485291 0.642820 0.371803 11.00000 -1.50000 H10C 2 0.652329 0.649761 0.441017 11.00000 -1.50000 AFIX 0 C11 1 0.227848 0.488829 0.591881 11.00000 0.02328 0.02366 = 0.03150 -0.00507 0.00338 -0.00451 AFIX 137 H11A 2 0.294042 0.458188 0.618280 11.00000 -1.50000 H11B 2 0.162394 0.477412 0.532469 11.00000 -1.50000 H11C 2 0.151925 0.501277 0.641231 11.00000 -1.50000 AFIX 0 C12 1 0.971719 0.660595 0.873546 11.00000 0.02133 0.02196 = 0.02130 0.00362 -0.00204 0.00112 C13 1 1.050215 0.704692 0.921803 11.00000 0.02343 0.02657 = 0.02086 0.00117 -0.00419 -0.00202 AFIX 43 H13 2 1.109208 0.704155 0.984327 11.00000 -1.20000 AFIX 0 C14 1 1.025329 0.749033 0.861037 11.00000 0.01802 0.02344 = 0.01907 -0.00289 0.00154 -0.00348 C15 1 0.957127 0.603245 0.907120 11.00000 0.03600 0.02583 = 0.03098 0.00886 -0.01044 0.00008 AFIX 137 H15A 2 0.851495 0.598526 0.939273 11.00000 -1.50000 H15B 2 1.051089 0.594654 0.953816 11.00000 -1.50000 H15C 2 0.959229 0.578947 0.850288 11.00000 -1.50000 AFIX 0 C16 1 1.080520 0.806226 0.872435 11.00000 0.03078 0.02576 = 0.02402 -0.00260 -0.00056 -0.00884 AFIX 137 H16A 2 1.161185 0.814650 0.823041 11.00000 -1.50000 H16B 2 1.133468 0.811524 0.938395 11.00000 -1.50000 H16C 2 0.983330 0.830250 0.863390 11.00000 -1.50000 AFIX 0 C17 1 0.884030 0.757825 0.689066 11.00000 0.01321 0.01780 = 0.01734 0.00113 0.00204 -0.00132 AFIX 23 H17A 2 0.925155 0.737173 0.632951 11.00000 -1.20000 H17B 2 0.935107 0.794344 0.688605 11.00000 -1.20000 AFIX 0 C18 1 0.448101 0.734327 0.666611 11.00000 0.01433 0.01865 = 0.01494 -0.00066 0.00043 0.00232 C19 1 0.443845 0.790785 0.673335 11.00000 0.01666 0.01898 = 0.02012 0.00019 0.00215 0.00374 AFIX 43 H19 2 0.346749 0.812971 0.672821 11.00000 -1.20000 AFIX 0 C20 1 0.607813 0.807981 0.680852 11.00000 0.02037 0.01619 = 0.01732 0.00153 0.00273 0.00230 C21 1 0.303379 0.695932 0.661997 11.00000 0.01293 0.02283 = 0.03206 -0.00456 0.00272 0.00081 AFIX 137 H21A 2 0.342054 0.659797 0.643959 11.00000 -1.50000 H21B 2 0.218379 0.708528 0.612576 11.00000 -1.50000 H21C 2 0.254818 0.694296 0.726432 11.00000 -1.50000 AFIX 0 C22 1 0.680204 0.863575 0.686615 11.00000 0.02572 0.01613 = 0.03891 0.00011 0.00604 0.00006 AFIX 137 H22A 2 0.757631 0.866364 0.744779 11.00000 -1.50000 H22B 2 0.589877 0.890098 0.691470 11.00000 -1.50000 H22C 2 0.740719 0.870827 0.627387 11.00000 -1.50000 AFIX 0 CL1 3 0.849845 0.420713 0.812149 11.00000 0.02131 0.01552 = 0.01964 0.00188 0.00232 -0.00098 O3 5 0.833898 0.462865 0.881109 11.00000 0.13419 0.02774 = 0.03133 -0.00931 0.00590 0.01065 O4 5 0.691944 0.411550 0.759211 11.00000 0.03111 0.03513 = 0.07204 0.01946 -0.01913 -0.00328 O5 5 0.968928 0.434502 0.742733 11.00000 0.04410 0.04733 = 0.05875 0.02341 0.02638 0.00255 O6 5 0.899854 0.370919 0.861803 11.00000 0.02740 0.01981 = 0.02798 0.00717 -0.00361 0.00156 HKLF 4 REM abs1330_a.res in P2(1)/c REM wR2 = 0.0858, GooF = S = 1.031, Restrained GooF = 1.031 for all data REM R1 = 0.0336 for 5580 Fo > 4sig(Fo) and 0.0434 for all 6671 data REM 360 parameters refined using 0 restraints END WGHT 0.0405 1.9346 REM Highest difference peak 0.592, deepest hole -0.373, 1-sigma level 0.067 Q1 1 0.6802 0.4283 0.8168 11.00000 0.05 0.59 Q2 1 0.9718 0.4503 0.7957 11.00000 0.05 0.53 Q3 1 1.0327 0.7291 0.9020 11.00000 0.05 0.39 Q4 1 0.4389 0.7623 0.6696 11.00000 0.05 0.37 Q5 1 0.2809 0.5114 0.5766 11.00000 0.05 0.35 Q6 1 0.6366 0.7101 0.8746 11.00000 0.05 0.34 Q7 1 0.8950 0.4227 0.7404 11.00000 0.05 0.34 Q8 1 0.6801 0.6804 0.6784 11.00000 0.05 0.32 Q9 1 0.6603 0.7877 0.6613 11.00000 0.05 0.31 Q10 1 1.0172 0.6812 0.9010 11.00000 0.05 0.31 Q11 1 0.7456 0.4441 0.8770 11.00000 0.05 0.31 Q12 1 0.9477 0.4566 0.8924 11.00000 0.05 0.31 Q13 1 0.4465 0.5741 0.4926 11.00000 0.05 0.31 Q14 1 0.5992 0.7022 0.9805 11.00000 0.05 0.30 Q15 1 0.3815 0.5795 0.9089 11.00000 0.05 0.30 Q16 1 0.9521 0.6286 0.8842 11.00000 0.05 0.30 Q17 1 0.5358 0.5896 0.7977 11.00000 0.05 0.30 Q18 1 0.7834 0.7632 0.6746 11.00000 0.05 0.30 Q19 1 0.3825 0.7186 0.6740 11.00000 0.05 0.29 Q20 1 0.8068 0.4797 0.8610 11.00000 0.05 0.29 ; _shelx_res_checksum 22002 _shelx_hkl_file ; -1 0 0 759.02 20.30 2 0 0 3754.32 91.49 -2 0 0 3570.44 91.49 -3 0 0 381.16 15.10 3 0 0 364.66 14.40 -4 0 0 148.39 10.80 -5 0 0 3307.57 90.49 6 0 0 39.40 5.20 6 0 0 34.10 4.60 -6 0 0 46.90 9.60 7 0 0 909.31 27.00 7 0 0 882.41 27.10 -7 0 0 847.22 36.50 7 0 0 888.31 28.00 8 0 0 122.19 9.20 8 0 0 117.69 10.00 8 0 0 136.19 9.60 -8 0 0 134.79 17.20 -9 0 0 95.69 17.10 9 0 0 97.99 10.00 9 0 0 114.99 9.70 9 0 0 106.79 9.50 10 0 0 42.10 7.50 10 0 0 35.10 7.50 10 0 0 31.10 6.80 0 -1 0 0.00 0.10 0 -1 0 0.00 0.20 0 -1 0 0.50 0.30 0 -1 0 0.20 0.10 0 1 0 0.00 0.10 0 1 0 -0.10 0.10 0 1 0 0.30 0.30 0 1 0 -0.10 0.20 -1 -1 0 2070.99 48.40 -1 -1 0 1994.40 46.80 -1 1 0 1778.92 48.70 2 -1 0 383.86 9.80 2 -1 0 383.56 9.80 -2 -1 0 365.16 13.10 2 -1 0 405.96 13.70 2 1 0 403.96 13.10 -3 -1 0 3.20 3.00 3 -1 0 3.70 2.90 3 1 0 4.70 2.60 -3 1 0 3.10 2.80 -4 -1 0 759.82 26.70 -4 1 0 768.82 27.30 4 1 0 787.92 21.90 5 -1 0 386.26 13.80 -5 -1 0 427.36 19.50 5 1 0 374.06 13.20 5 1 0 379.36 13.00 -5 1 0 378.66 18.80 6 -1 0 277.47 12.20 -6 -1 0 244.48 17.20 6 1 0 283.17 11.50 6 1 0 273.27 11.10 -6 1 0 268.37 18.10 7 -1 0 161.78 10.00 7 -1 0 168.38 9.20 -7 -1 0 173.88 16.90 -7 1 0 133.59 15.70 7 1 0 167.78 9.70 7 1 0 160.68 9.10 7 1 0 167.68 9.80 -8 -1 0 109.69 15.50 8 -1 0 108.69 8.80 8 -1 0 129.79 10.20 8 -1 0 112.59 8.90 8 1 0 103.49 8.80 -8 1 0 116.09 15.80 8 1 0 115.99 9.30 8 1 0 116.79 9.00 9 -1 0 60.79 8.20 9 -1 0 64.39 7.70 9 -1 0 103.09 9.20 -9 -1 0 68.49 15.10 9 1 0 71.69 8.20 9 1 0 64.39 7.80 -9 1 0 44.30 13.30 9 1 0 66.39 8.30 10 -1 0 101.69 11.40 10 -1 0 121.99 10.80 10 -1 0 117.89 10.60 10 1 0 130.09 11.00 10 1 0 95.49 10.90 10 1 0 105.19 10.30 0 -2 0 0.00 0.20 0 -2 0 0.80 0.40 0 2 0 0.00 0.20 0 2 0 0.10 0.20 -1 -2 0 528.35 13.00 -1 -2 0 498.85 13.30 -1 -2 0 520.45 13.10 -1 -2 0 524.45 13.90 -1 2 0 501.15 14.90 2 -2 0 386.86 10.30 -2 -2 0 400.56 10.00 -2 -2 0 354.96 9.80 2 -2 0 389.46 10.30 -2 -2 0 391.76 13.10 2 -2 0 390.86 11.30 2 -2 0 408.16 14.00 2 2 0 378.86 12.70 2 2 0 400.76 10.10 2 2 0 384.76 11.10 2 2 0 390.06 10.70 3 -2 0 705.43 17.80 3 -2 0 739.43 23.60 3 -2 0 705.63 17.90 -3 -2 0 709.93 22.90 -3 2 0 704.03 23.80 3 2 0 718.93 19.50 3 2 0 701.53 19.00 3 2 0 670.83 22.00 -4 -2 0 8.50 4.40 4 -2 0 8.10 2.50 4 -2 0 7.30 1.00 -4 2 0 8.90 4.80 4 2 0 7.00 2.30 4 2 0 6.30 2.10 5 -2 0 73.59 6.10 -5 -2 0 62.59 8.70 -5 2 0 67.69 9.70 5 2 0 52.79 5.00 5 2 0 61.59 5.00 6 -2 0 543.45 18.90 -6 -2 0 543.95 25.20 6 2 0 569.24 17.80 6 2 0 536.45 18.10 -6 2 0 521.25 25.70 -7 -2 0 40.30 10.20 7 -2 0 41.70 6.20 7 -2 0 42.60 5.50 7 2 0 46.00 5.90 7 2 0 45.50 5.60 -7 2 0 36.80 9.90 7 2 0 47.70 5.90 8 -2 0 40.50 6.60 8 -2 0 45.80 6.30 -8 -2 0 38.20 11.40 8 -2 0 36.60 5.80 8 2 0 50.69 6.80 8 2 0 39.70 6.00 8 2 0 43.10 6.30 -9 -2 0 24.90 12.10 9 -2 0 19.60 6.40 9 -2 0 15.00 5.50 9 -2 0 16.60 5.40 -9 2 0 24.50 11.80 9 2 0 19.60 5.80 9 2 0 19.00 6.00 9 2 0 17.40 5.50 10 -2 0 72.79 9.00 10 -2 0 93.99 10.80 10 -2 0 84.79 11.00 10 2 0 71.09 8.50 10 2 0 79.69 9.50 10 2 0 66.89 9.10 0 -3 0 0.00 0.40 0 3 0 0.10 0.30 0 3 0 1.20 0.50 0 3 0 3.60 0.80 -1 -3 0 841.62 20.30 1 -3 0 848.52 22.50 -1 -3 0 832.32 20.60 -1 -3 0 679.03 20.40 -1 -3 0 808.62 20.70 -1 -3 0 831.72 20.70 1 -3 0 826.82 20.70 -1 3 0 791.12 20.70 1 3 0 827.22 20.80 -1 3 0 816.52 22.40 -1 3 0 817.72 20.70 2 -3 0 45.70 2.50 2 -3 0 45.20 3.10 2 -3 0 46.20 2.50 2 -3 0 45.20 4.70 -2 -3 0 44.90 2.90 -2 -3 0 47.20 2.40 -2 -3 0 45.60 2.50 -2 -3 0 43.30 4.00 2 3 0 50.69 2.70 2 3 0 46.50 2.40 2 3 0 46.50 2.90 -2 3 0 34.30 4.20 2 3 0 52.19 3.90 3 -3 0 228.98 6.90 -3 -3 0 206.88 10.40 3 -3 0 215.88 8.20 -3 -3 0 222.58 6.20 -3 -3 0 224.58 6.20 3 -3 0 217.38 6.80 3 3 0 232.28 8.10 -3 3 0 214.98 11.60 3 3 0 218.38 7.50 3 3 0 221.88 9.90 4 -3 0 99.89 3.90 4 -3 0 92.49 5.70 4 -3 0 102.49 3.80 -4 -3 0 110.89 9.00 4 3 0 101.69 5.80 -4 3 0 121.59 10.00 4 3 0 103.29 5.30 5 -3 0 1772.92 47.40 -5 -3 0 1754.22 52.79 5 3 0 1779.12 46.70 -5 3 0 1703.53 54.09 5 3 0 1822.32 46.00 6 -3 0 39.20 5.40 -6 -3 0 36.20 8.40 6 3 0 37.20 4.50 6 3 0 32.00 4.70 -6 3 0 40.20 9.10 7 -3 0 30.70 5.70 -7 -3 0 34.40 9.60 7 3 0 28.80 4.80 7 3 0 30.10 5.20 7 3 0 30.60 5.10 -7 3 0 27.70 9.60 8 -3 0 1.30 4.60 8 -3 0 -3.90 3.60 -8 -3 0 -3.50 8.10 -8 3 0 2.90 8.80 8 3 0 -3.20 3.60 8 3 0 1.40 4.20 8 3 0 -2.90 3.80 9 -3 0 8.00 5.50 9 -3 0 14.70 5.00 -9 -3 0 22.90 11.30 9 -3 0 27.00 6.80 -9 3 0 8.60 10.60 9 3 0 22.20 5.40 9 3 0 16.10 5.70 9 3 0 18.90 5.70 10 -3 0 -2.80 5.80 10 -3 0 3.00 5.30 10 3 0 4.10 5.60 10 3 0 8.40 5.70 10 3 0 8.50 5.80 0 -4 0 3517.25 80.89 0 -4 0 3034.30 80.89 0 -4 0 3799.32 81.79 0 -4 0 2939.71 81.09 0 -4 0 3448.85 81.49 0 4 0 3594.94 81.49 0 4 0 3664.83 81.79 0 4 0 2823.52 81.09 -1 -4 0 6.40 1.10 -1 -4 0 4.60 1.00 1 -4 0 2.00 0.90 1 -4 0 3.10 1.00 -1 -4 0 5.00 1.10 -1 -4 0 4.90 1.10 1 -4 0 5.00 1.80 1 -4 0 4.80 1.10 1 -4 0 3.20 1.10 1 -4 0 3.80 1.30 -1 4 0 3.70 1.00 -1 4 0 7.40 2.10 1 4 0 4.90 1.20 1 4 0 3.70 1.10 1 4 0 3.00 0.90 -1 4 0 3.10 1.20 2 -4 0 9.80 1.60 -2 -4 0 12.90 2.60 -2 -4 0 12.40 1.70 2 -4 0 13.00 2.10 -2 -4 0 12.20 1.50 2 -4 0 11.20 2.10 -2 -4 0 11.40 1.50 2 -4 0 11.30 1.60 2 -4 0 8.90 2.90 2 4 0 17.30 1.80 2 4 0 10.00 1.80 -2 4 0 6.10 2.60 2 4 0 7.90 2.00 2 4 0 9.60 1.50 3 -4 0 60.39 3.20 -3 -4 0 65.39 3.10 3 -4 0 61.09 3.30 -3 -4 0 46.20 2.60 -3 -4 0 65.59 6.10 3 -4 0 64.09 4.50 3 4 0 56.99 5.20 3 4 0 62.89 4.20 3 4 0 62.99 3.70 -3 4 0 56.09 6.70 4 -4 0 224.18 9.50 -4 -4 0 242.48 12.50 4 -4 0 221.38 7.40 4 -4 0 236.38 7.40 -4 -4 0 225.38 6.30 -4 4 0 223.78 13.20 4 4 0 233.28 8.30 4 4 0 231.58 9.20 5 -4 0 1039.80 26.80 5 -4 0 1044.30 26.90 5 -4 0 1069.09 30.60 -5 -4 0 1050.49 35.30 5 4 0 1084.89 29.00 5 4 0 1054.79 29.90 -5 4 0 1056.29 37.40 -6 -4 0 18.80 7.10 6 -4 0 21.20 4.60 6 4 0 18.30 4.30 6 4 0 16.70 3.60 -6 4 0 15.00 6.90 7 -4 0 558.54 20.40 -7 -4 0 559.34 26.90 7 4 0 540.15 18.30 -7 4 0 513.65 28.10 7 4 0 539.35 19.30 -8 -4 0 6.00 8.50 8 -4 0 0.20 4.50 8 -4 0 5.70 4.10 8 4 0 1.70 4.00 -8 4 0 -0.80 7.70 8 4 0 -0.50 3.90 8 4 0 -1.80 4.00 -9 -4 0 169.08 19.70 9 -4 0 187.78 13.20 9 -4 0 172.48 11.10 9 -4 0 181.78 12.00 9 4 0 175.58 11.50 9 4 0 194.58 11.60 9 4 0 177.28 12.50 10 -4 0 54.59 9.40 10 -4 0 39.90 7.70 10 4 0 51.79 8.30 10 4 0 58.39 10.40 10 4 0 52.39 8.50 0 -5 0 0.90 1.00 0 -5 0 0.30 1.10 0 -5 0 1.40 0.90 0 5 0 0.70 0.80 0 5 0 1.60 1.10 1 -5 0 5675.23 139.29 1 -5 0 5699.03 137.69 1 -5 0 5852.81 137.39 -1 -5 0 5680.83 137.59 1 -5 0 5645.34 137.69 1 -5 0 5949.40 138.29 -1 -5 0 5791.12 136.99 -1 -5 0 5910.81 137.49 -1 -5 0 5526.95 137.49 -1 -5 0 5652.63 138.29 1 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243.98 8.20 -1 6 0 253.37 7.90 1 6 0 235.28 7.20 1 6 0 225.58 8.00 -1 6 0 219.78 9.30 -1 6 0 219.08 8.00 -1 6 0 226.08 8.80 1 6 0 230.88 7.80 2 -6 0 2563.74 62.29 -2 -6 0 2463.35 62.29 2 -6 0 2462.25 62.29 -2 -6 0 2569.04 62.39 2 -6 0 2521.05 62.49 2 -6 0 2500.85 62.59 2 -6 0 2498.15 65.89 2 -6 0 2464.35 63.49 -2 -6 0 2574.94 61.49 -2 -6 0 2439.36 61.99 -2 -6 0 2507.35 62.09 -2 6 0 2470.05 65.99 2 6 0 2558.14 61.59 2 6 0 2508.35 61.79 2 6 0 2527.55 62.19 2 6 0 2478.25 62.49 -2 6 0 2534.85 62.49 -2 6 0 2421.56 62.49 2 6 0 2502.35 61.69 3 -6 0 171.28 7.50 3 -6 0 179.78 7.00 3 -6 0 180.58 7.90 -3 -6 0 178.78 9.20 -3 -6 0 177.38 6.70 -3 -6 0 177.78 6.70 3 -6 0 174.98 6.90 3 6 0 174.68 6.70 -3 6 0 186.88 11.30 3 6 0 166.88 7.40 3 6 0 187.78 8.20 3 6 0 185.58 7.30 4 -6 0 195.98 7.60 4 -6 0 212.38 10.50 4 -6 0 208.18 9.40 -4 -6 0 231.28 8.10 4 -6 0 205.68 7.80 -4 -6 0 193.48 11.20 4 6 0 211.18 10.40 4 6 0 215.48 9.10 -4 6 0 202.58 13.50 4 6 0 210.48 8.10 5 -6 0 222.98 8.10 5 -6 0 203.18 7.70 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1175.68 30.20 3 -8 0 446.46 14.20 3 -8 0 433.26 13.90 -3 -8 0 429.36 12.80 3 -8 0 426.66 13.90 -3 -8 0 438.36 13.60 3 -8 0 420.36 14.40 -3 -8 0 423.26 14.70 3 8 0 422.66 13.60 3 8 0 429.66 13.20 3 8 0 425.26 14.30 -3 8 0 426.06 18.40 3 8 0 415.36 13.20 -4 -8 0 714.93 23.90 4 -8 0 722.93 22.40 4 -8 0 716.83 21.00 4 -8 0 697.83 21.10 4 8 0 712.53 20.80 -4 8 0 743.53 28.30 4 8 0 758.22 22.80 4 8 0 740.83 21.30 4 8 0 714.33 22.10 5 -8 0 405.76 13.40 -5 -8 0 406.96 12.30 -5 -8 0 403.86 18.10 5 -8 0 412.16 15.60 5 -8 0 400.96 13.60 5 8 0 426.26 13.90 5 8 0 407.96 15.20 -5 8 0 411.76 21.80 6 -8 0 141.49 6.90 -6 -8 0 146.79 13.20 6 -8 0 137.69 9.30 6 -8 0 123.79 6.40 -6 8 0 128.49 15.20 6 8 0 134.29 9.00 6 8 0 132.59 7.90 7 -8 0 205.08 8.10 -7 -8 0 208.78 16.60 7 -8 0 207.78 12.60 7 8 0 189.68 11.40 7 8 0 211.98 10.60 -7 8 0 177.88 18.60 -8 -8 0 13.40 8.80 8 -8 0 13.10 6.10 8 8 0 10.50 5.50 -8 8 0 1.60 9.60 8 8 0 9.30 4.40 9 -8 0 -2.20 5.60 9 8 0 0.30 5.00 9 8 0 1.90 4.60 9 8 0 1.60 4.60 10 -8 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37.10 3 9 0 1401.86 38.40 3 9 0 1424.76 36.80 -4 -9 0 955.30 26.00 4 -9 0 898.81 27.80 -4 -9 0 951.60 29.00 4 -9 0 908.71 26.60 4 -9 0 957.20 27.10 -4 9 0 927.51 33.70 4 9 0 962.50 26.50 4 9 0 954.30 27.50 4 9 0 957.50 27.80 4 9 0 957.40 26.40 5 -9 0 32.50 5.30 5 -9 0 27.10 3.90 5 -9 0 31.20 3.80 -5 -9 0 26.40 6.10 -5 9 0 37.80 8.60 5 9 0 29.70 5.00 5 9 0 36.60 4.40 6 -9 0 1503.35 40.80 6 -9 0 1538.65 41.10 -6 -9 0 1529.65 48.00 6 -9 0 1539.95 44.60 6 9 0 1548.45 41.80 6 9 0 1539.85 43.80 -6 9 0 1631.24 54.39 -7 -9 0 74.09 11.00 7 -9 0 79.19 5.60 7 -9 0 81.69 8.60 7 9 0 88.49 7.30 -7 9 0 86.29 13.80 7 9 0 70.19 8.00 -8 -9 0 454.25 24.90 8 -9 0 422.86 12.80 8 -9 0 412.26 19.60 8 9 0 429.26 18.90 8 9 0 414.26 16.50 9 -9 0 6.90 6.40 9 9 0 6.50 5.50 9 9 0 9.60 5.00 10 -9 0 97.29 12.30 10 9 0 94.79 11.30 0 -10 0 273.37 10.70 0 -10 0 271.47 10.60 0 -10 0 269.47 9.90 0 -10 0 277.07 9.70 0 -10 0 260.27 10.70 0 -10 0 279.47 10.20 0 10 0 283.07 10.80 0 10 0 277.37 11.00 0 10 0 274.37 9.30 1 -10 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406.46 19.90 4 20 0 429.46 18.70 -4 20 0 432.26 20.10 5 -20 0 2.40 4.50 5 20 0 -1.10 4.60 5 20 0 -5.80 5.00 6 -20 0 12.00 7.20 6 -20 0 20.20 5.80 6 20 0 14.40 6.80 6 20 0 18.00 6.00 7 -20 0 31.10 6.80 7 -20 0 12.40 7.10 7 20 0 33.20 7.90 7 20 0 25.00 7.90 8 -20 0 10.50 8.40 8 -20 0 10.80 5.30 8 20 0 15.40 7.90 0 -21 0 19.10 5.00 0 -21 0 15.90 5.80 0 21 0 24.70 6.20 0 21 0 19.00 5.90 -1 -21 0 18.70 5.90 1 -21 0 12.20 4.70 -1 -21 0 0.50 3.80 1 -21 0 19.70 5.80 1 21 0 4.10 4.70 1 21 0 19.20 6.00 -1 21 0 4.50 5.30 -1 21 0 8.70 5.40 -2 -21 0 274.47 15.90 2 -21 0 294.27 14.70 -2 -21 0 281.97 13.20 2 -21 0 289.27 16.00 -2 21 0 295.57 16.10 2 21 0 294.27 15.70 2 21 0 260.47 15.40 -3 -21 0 6.20 5.20 -3 -21 0 7.10 4.20 3 -21 0 8.50 5.10 3 -21 0 5.80 5.30 -3 21 0 12.40 5.90 3 21 0 4.00 5.30 3 21 0 8.40 5.00 4 -21 0 193.38 13.40 4 -21 0 132.39 11.90 -4 -21 0 177.58 13.00 -4 21 0 175.78 13.20 4 21 0 175.68 13.80 4 21 0 204.18 12.80 5 -21 0 247.08 15.90 5 -21 0 244.48 15.00 5 21 0 207.38 14.00 5 21 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-1 -8 -16 31.40 10.10 -1 8 -16 50.19 12.10 -1 8 -16 32.30 10.00 -2 -8 -16 46.30 11.50 -2 -8 -16 36.90 11.50 -2 8 -16 35.30 11.70 -2 8 -16 37.10 10.50 -3 -8 -16 91.79 16.50 -3 8 -16 111.49 17.30 4 -9 -16 6.90 7.20 4 -9 -16 6.80 8.20 4 -9 -16 -7.80 6.60 4 9 -16 3.70 7.40 4 9 -16 -3.20 7.20 4 9 -16 3.10 7.80 3 -9 -16 11.40 8.30 3 -9 -16 13.50 8.20 3 9 -16 9.70 9.50 3 9 -16 11.50 8.10 3 9 -16 4.50 8.00 2 -9 -16 24.70 9.30 2 -9 -16 31.20 10.00 2 9 -16 19.20 9.40 2 9 -16 24.20 8.60 1 -9 -16 293.57 20.80 1 -9 -16 313.87 21.70 1 9 -16 269.87 20.40 1 9 -16 294.67 21.40 1 9 -16 317.37 18.90 0 -9 -16 52.89 11.70 0 -9 -16 36.30 10.60 0 9 -16 43.20 11.20 0 9 -16 30.90 10.40 0 9 -16 49.10 9.60 -1 -9 -16 410.96 24.60 -1 9 -16 394.16 25.60 -1 9 -16 358.76 23.60 -2 -9 -16 -10.50 8.30 -2 -9 -16 3.60 9.80 -2 9 -16 0.40 8.40 -2 9 -16 -11.90 8.20 -3 -9 -16 12.50 11.40 -3 9 -16 -2.00 8.60 4 -10 -16 153.18 13.20 4 -10 -16 151.08 16.50 4 -10 -16 150.58 15.40 4 10 -16 128.79 12.90 4 10 -16 142.99 15.30 4 10 -16 140.19 14.90 3 -10 -16 23.70 9.20 3 -10 -16 22.10 9.00 3 10 -16 29.70 9.10 3 10 -16 21.70 9.00 2 -10 -16 52.39 11.30 2 -10 -16 41.60 10.50 2 10 -16 32.30 10.40 2 10 -16 32.90 8.80 1 -10 -16 18.50 9.30 1 -10 -16 23.40 9.70 1 10 -16 24.00 9.90 1 10 -16 21.70 9.40 1 10 -16 19.20 7.90 0 -10 -16 379.76 24.40 0 -10 -16 394.86 23.30 0 10 -16 341.37 20.90 0 10 -16 328.17 23.30 0 10 -16 320.77 22.50 -1 -10 -16 4.00 8.70 -1 10 -16 9.30 9.40 -1 10 -16 6.60 9.30 -2 -10 -16 34.80 12.50 -2 -10 -16 20.10 10.10 -2 10 -16 14.90 10.30 -2 10 -16 28.20 10.70 -3 -10 -16 57.69 15.30 -3 10 -16 84.89 15.80 4 -11 -16 -2.20 8.10 4 -11 -16 4.80 9.00 4 11 -16 10.60 8.70 4 11 -16 -5.90 7.60 3 -11 -16 1.10 7.70 3 -11 -16 5.60 7.70 3 11 -16 11.00 8.20 3 11 -16 -4.30 8.10 2 -11 -16 4.10 7.50 2 -11 -16 4.00 7.80 2 11 -16 -2.00 7.70 2 11 -16 -1.60 7.10 2 11 -16 -4.60 8.10 1 -11 -16 4.10 7.90 1 -11 -16 6.40 8.60 1 11 -16 1.60 7.80 1 11 -16 -10.80 7.80 1 11 -16 3.10 7.30 0 -11 -16 -4.80 8.00 0 -11 -16 1.10 8.00 0 11 -16 6.60 7.60 0 11 -16 9.60 9.50 0 11 -16 4.80 9.00 -1 -11 -16 25.00 9.60 -1 11 -16 11.20 10.00 -1 11 -16 25.50 10.40 -2 -11 -16 38.70 11.50 -2 -11 -16 30.70 11.80 -2 11 -16 38.50 12.60 -2 11 -16 30.00 10.70 -3 -11 -16 5.10 10.80 -3 11 -16 2.00 10.30 3 -12 -16 93.59 14.00 3 -12 -16 80.19 12.60 3 12 -16 93.19 13.00 3 12 -16 108.19 14.00 2 -12 -16 43.20 11.30 2 -12 -16 20.30 9.00 2 12 -16 40.40 9.90 2 12 -16 32.70 10.20 2 12 -16 35.50 10.50 1 -12 -16 52.19 11.00 1 -12 -16 38.50 10.60 1 12 -16 45.00 11.00 1 12 -16 66.09 11.30 1 12 -16 63.39 12.50 0 -12 -16 18.10 9.30 0 -12 -16 26.30 10.00 0 12 -16 9.10 8.90 0 12 -16 6.30 9.10 0 12 -16 32.70 9.40 -1 -12 -16 30.90 10.30 -1 12 -16 34.10 11.00 -1 12 -16 47.30 12.30 -2 -12 -16 0.30 8.70 -2 -12 -16 -3.30 9.50 -2 12 -16 4.50 9.60 -2 12 -16 5.60 9.30 3 -13 -16 60.79 11.70 3 -13 -16 61.09 12.40 3 13 -16 51.29 11.70 3 13 -16 55.79 11.40 2 -13 -16 11.30 8.60 2 -13 -16 8.80 8.90 2 13 -16 -2.50 7.60 2 13 -16 11.40 9.10 1 -13 -16 309.57 22.80 1 -13 -16 356.46 22.90 1 13 -16 332.57 23.10 1 13 -16 327.67 23.00 1 13 -16 293.87 20.50 0 -13 -16 -3.20 8.20 0 -13 -16 11.20 9.40 0 13 -16 6.30 8.90 0 13 -16 2.80 7.70 0 13 -16 -5.90 8.70 -1 -13 -16 61.89 12.30 -1 13 -16 68.09 14.10 -1 13 -16 63.29 13.10 -2 -13 -16 12.50 10.40 -2 -13 -16 12.40 9.60 -2 13 -16 19.90 10.80 -2 13 -16 6.90 9.70 2 -14 -16 22.80 10.10 2 -14 -16 14.90 8.90 2 14 -16 30.40 10.60 2 14 -16 38.90 10.40 1 -14 -16 0.40 8.40 1 -14 -16 -3.00 7.50 1 14 -16 5.20 7.60 1 14 -16 -2.60 8.80 1 14 -16 3.90 8.70 0 -14 -16 163.58 16.30 0 -14 -16 167.78 19.40 0 14 -16 163.98 18.60 0 14 -16 203.48 18.30 0 14 -16 188.58 18.40 -1 -14 -16 0.60 8.60 -1 14 -16 5.30 9.60 -1 14 -16 -3.10 8.50 -1 14 -16 11.40 10.00 1 -15 -16 11.00 9.50 1 -15 -16 9.30 9.10 1 15 -16 12.10 8.20 1 15 -16 -3.40 8.80 0 -15 -16 14.00 9.60 0 -15 -16 6.80 9.30 0 15 -16 8.10 8.10 0 15 -16 11.80 10.00 0 15 -16 10.10 9.90 4 0 -17 1.30 7.30 4 0 -17 -6.20 7.40 3 0 -17 9.60 7.20 3 0 -17 -9.40 7.60 2 0 -17 0.40 7.90 1 0 -17 -3.70 7.50 0 0 -17 34.60 10.30 -1 0 -17 11.60 9.40 -1 0 -17 9.10 9.20 -2 0 -17 -3.50 8.10 -2 0 -17 5.60 8.40 -3 0 -17 0.50 8.90 4 -1 -17 0.70 8.20 4 -1 -17 1.00 7.00 4 1 -17 1.70 7.20 4 1 -17 -6.00 7.40 3 -1 -17 103.19 13.60 3 -1 -17 86.19 11.00 3 1 -17 90.29 11.20 3 1 -17 103.69 13.80 2 -1 -17 -1.10 7.90 2 1 -17 5.50 8.30 1 -1 -17 158.18 15.70 1 1 -17 165.78 16.80 0 -1 -17 16.50 9.20 0 1 -17 -3.40 8.70 -1 -1 -17 89.79 15.50 -1 -1 -17 112.19 14.20 -1 1 -17 111.39 15.20 -1 1 -17 115.69 16.60 -2 -1 -17 10.60 9.70 -2 -1 -17 8.90 9.40 -2 1 -17 19.60 9.80 -2 1 -17 24.20 11.20 -3 -1 -17 4.70 10.40 -3 1 -17 25.70 11.60 4 -2 -17 113.69 12.50 4 -2 -17 122.19 14.80 4 2 -17 145.29 14.10 4 2 -17 117.59 14.20 3 -2 -17 24.30 9.60 3 -2 -17 13.30 8.10 3 -2 -17 18.20 7.50 3 2 -17 11.20 8.70 3 2 -17 16.60 7.50 2 -2 -17 49.00 11.20 2 2 -17 31.60 10.30 2 2 -17 60.89 9.70 1 -2 -17 3.70 8.40 1 2 -17 8.40 8.70 0 -2 -17 24.90 10.50 0 2 -17 5.40 9.00 -1 -2 -17 178.08 20.70 -1 -2 -17 210.28 18.70 -1 2 -17 184.68 17.60 -1 2 -17 174.68 19.80 -2 -2 -17 19.70 11.20 -2 -2 -17 9.40 9.50 -2 2 -17 2.00 9.40 -2 2 -17 13.40 10.20 -3 -2 -17 76.79 17.00 -3 2 -17 85.29 16.40 4 -3 -17 23.90 9.50 4 -3 -17 25.70 8.40 4 3 -17 15.00 8.00 4 3 -17 20.90 9.00 3 -3 -17 23.70 8.70 3 -3 -17 25.60 10.00 3 -3 -17 43.70 10.70 3 3 -17 14.00 8.90 3 3 -17 31.90 8.70 2 -3 -17 -5.80 7.80 2 3 -17 14.30 9.10 2 3 -17 -3.40 6.30 1 -3 -17 47.90 10.70 1 3 -17 52.99 11.30 0 -3 -17 32.50 10.20 0 3 -17 58.79 12.90 0 3 -17 30.80 10.30 -1 -3 -17 103.09 13.50 -1 -3 -17 90.29 15.60 -1 3 -17 103.39 13.90 -1 3 -17 116.49 16.80 -2 -3 -17 56.99 11.70 -2 -3 -17 34.20 12.70 -2 3 -17 53.89 13.50 -2 3 -17 54.99 11.80 -3 -3 -17 24.20 13.80 -3 3 -17 54.59 15.70 4 -4 -17 -9.20 7.10 4 -4 -17 1.00 8.90 3 -4 -17 -3.90 6.90 3 -4 -17 0.00 7.80 3 4 -17 0.70 7.30 3 4 -17 2.60 8.00 2 -4 -17 105.09 14.20 2 -4 -17 99.79 14.00 2 4 -17 111.99 12.50 2 4 -17 117.99 14.90 1 -4 -17 43.80 11.10 1 4 -17 50.19 11.20 0 -4 -17 44.00 11.30 0 4 -17 27.10 10.10 0 4 -17 33.10 10.90 -1 -4 -17 68.29 12.50 -1 4 -17 54.09 13.40 -1 4 -17 64.19 12.00 -2 -4 -17 17.10 9.40 -2 -4 -17 -6.70 7.80 -2 4 -17 1.30 8.90 -2 4 -17 7.20 8.70 3 -5 -17 -6.90 7.80 3 -5 -17 5.60 7.80 3 5 -17 -5.10 7.20 3 5 -17 -2.60 7.70 2 -5 -17 30.00 10.00 2 -5 -17 24.60 9.20 2 5 -17 31.50 8.80 2 5 -17 13.10 9.20 1 -5 -17 60.49 11.20 1 5 -17 70.29 12.20 0 -5 -17 -2.30 8.10 0 5 -17 -6.90 8.20 0 5 -17 3.50 8.80 -1 -5 -17 44.70 10.80 -1 5 -17 50.89 12.80 -1 5 -17 69.59 12.90 -2 -5 -17 1.60 9.90 -2 -5 -17 -3.90 8.70 -2 5 -17 -2.70 8.70 -2 5 -17 -10.30 8.00 3 -6 -17 -1.60 8.10 3 -6 -17 3.70 7.60 3 6 -17 7.50 7.50 3 6 -17 2.50 8.20 2 -6 -17 105.09 14.10 2 -6 -17 81.79 12.60 2 6 -17 97.69 14.10 2 6 -17 96.19 11.90 1 -6 -17 -5.00 7.60 1 6 -17 -12.40 7.60 0 -6 -17 185.58 17.30 0 6 -17 224.78 21.70 0 6 -17 154.58 16.60 -1 -6 -17 19.70 8.80 -1 6 -17 21.70 10.60 -1 6 -17 17.80 10.30 -2 -6 -17 19.40 11.30 -2 -6 -17 40.30 10.90 -2 6 -17 30.20 10.80 -2 6 -17 11.40 10.30 3 -7 -17 21.10 9.50 3 -7 -17 26.20 9.70 3 7 -17 27.40 9.00 3 7 -17 14.50 8.90 2 -7 -17 5.10 7.50 2 -7 -17 7.60 9.00 2 7 -17 0.10 7.30 2 7 -17 5.20 9.00 1 -7 -17 96.79 14.10 1 -7 -17 94.39 13.90 1 7 -17 91.79 13.30 1 7 -17 107.49 14.10 1 7 -17 99.29 15.10 0 -7 -17 45.40 11.60 0 7 -17 28.40 10.90 0 7 -17 21.00 9.70 -1 -7 -17 39.50 10.80 -1 7 -17 36.40 11.70 -2 -7 -17 136.19 19.30 -2 -7 -17 116.59 14.40 -2 7 -17 122.49 18.30 -2 7 -17 117.59 15.80 3 -8 -17 -0.70 8.00 3 -8 -17 -7.00 7.50 3 8 -17 -0.90 8.10 3 8 -17 8.30 7.70 2 -8 -17 48.30 11.50 2 -8 -17 57.39 12.10 2 8 -17 58.39 12.10 2 8 -17 50.49 10.30 1 -8 -17 55.69 12.40 1 -8 -17 31.40 10.80 1 8 -17 45.60 11.80 1 8 -17 45.20 10.90 1 8 -17 47.30 10.10 0 -8 -17 239.78 20.20 0 8 -17 247.08 22.90 0 8 -17 247.58 20.60 -1 -8 -17 -0.60 9.00 -1 8 -17 -8.90 8.50 -1 8 -17 -0.50 8.90 -2 -8 -17 39.50 13.50 -2 -8 -17 28.90 10.70 -2 8 -17 25.40 11.30 -2 8 -17 42.90 12.80 2 -9 -17 23.80 9.40 2 -9 -17 9.90 9.50 2 9 -17 24.10 8.70 2 9 -17 13.20 9.80 1 -9 -17 0.90 8.90 1 -9 -17 14.50 9.50 1 9 -17 -1.80 7.30 1 9 -17 5.80 8.80 1 9 -17 14.20 9.80 0 -9 -17 7.70 9.30 0 9 -17 18.60 9.90 0 9 -17 15.30 9.00 -1 -9 -17 -5.00 8.50 -1 9 -17 30.20 9.90 -1 9 -17 0.80 9.00 2 -10 -17 184.38 17.40 2 -10 -17 209.18 20.30 2 10 -17 167.28 17.80 2 10 -17 207.58 17.30 2 10 -17 178.38 19.10 1 -10 -17 3.40 8.00 1 -10 -17 5.00 9.00 1 10 -17 17.50 9.60 1 10 -17 6.70 9.30 1 10 -17 7.50 7.70 0 -10 -17 75.39 13.10 0 10 -17 85.09 14.10 -1 -10 -17 10.40 10.00 -1 10 -17 15.50 10.60 -1 10 -17 25.10 11.10 1 -11 -17 33.60 11.10 1 11 -17 42.20 12.00 1 11 -17 39.60 10.40 1 11 -17 50.59 12.00 0 -11 -17 47.60 11.60 0 11 -17 26.40 11.00 0 11 -17 40.10 12.00 1 0 -18 292.17 22.20 0 0 -18 73.29 12.90 1 -1 -18 27.90 10.70 1 1 -18 33.30 11.10 0 -1 -18 107.99 15.30 0 1 -18 126.79 16.10 1 -2 -18 106.69 15.20 1 2 -18 137.09 16.70 0 -2 -18 -0.20 9.20 0 2 -18 16.30 10.10 0 2 -18 5.00 9.00 1 -3 -18 -7.60 8.30 1 3 -18 -5.60 9.00 0 -3 -18 4.70 9.00 0 3 -18 14.40 10.90 0 3 -18 12.50 10.20 0 4 -18 166.58 21.40 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 64500 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 _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.71646(3) 0.64009(2) 0.68691(2) 0.01529(7) Uani 1 1 d . . . . . O1 O 0.91010(19) 0.57722(6) 0.66453(12) 0.0306(3) Uani 1 1 d . . . . . O2 O 0.89531(18) 0.64609(6) 0.57358(11) 0.0268(3) Uani 1 1 d . . . . . N1 N 0.5720(2) 0.61473(6) 0.80384(12) 0.0180(3) Uani 1 1 d . . . . . N2 N 0.5033(2) 0.56409(6) 0.80226(12) 0.0178(3) Uani 1 1 d . . . . . N3 N 0.55378(19) 0.59358(6) 0.59013(11) 0.0171(3) Uani 1 1 d . . . . . N4 N 0.47086(19) 0.55076(6) 0.62867(11) 0.0167(3) Uani 1 1 d . . . . . N5 N 0.90216(19) 0.67657(6) 0.78686(12) 0.0181(3) Uani 1 1 d . . . . . N6 N 0.93501(19) 0.73055(6) 0.78026(11) 0.0165(3) Uani 1 1 d . . . . . N7 N 0.60710(18) 0.71703(6) 0.66815(11) 0.0156(3) Uani 1 1 d . . . . . N8 N 0.70313(18) 0.76276(6) 0.67752(11) 0.0153(3) Uani 1 1 d . . . . . N9 N 0.9699(2) 0.60187(8) 0.59392(15) 0.0339(4) Uani 1 1 d . . . . . C1 C 0.5167(2) 0.63873(8) 0.88425(14) 0.0195(4) Uani 1 1 d . . . . . C2 C 0.4155(3) 0.60283(8) 0.93382(15) 0.0224(4) Uani 1 1 d . . . . . H2 H 0.362261 0.609685 0.993205 0.027 Uiso 1 1 calc R U . . . C3 C 0.4081(3) 0.55564(8) 0.87990(14) 0.0215(4) Uani 1 1 d . . . . . C4 C 0.5609(3) 0.69575(8) 0.91202(15) 0.0264(4) Uani 1 1 d . . . . . H4A H 0.675879 0.696971 0.940859 0.040 Uiso 1 1 calc R U . . . H4B H 0.483806 0.708935 0.960138 0.040 Uiso 1 1 calc R U . . . H4C H 0.551918 0.718736 0.853280 0.040 Uiso 1 1 calc R U . . . C5 C 0.3208(3) 0.50333(9) 0.89700(17) 0.0334(5) Uani 1 1 d . . . . . H5A H 0.243259 0.495308 0.840576 0.050 Uiso 1 1 calc R U . . . H5B H 0.258143 0.506132 0.956621 0.050 Uiso 1 1 calc R U . . . H5C H 0.403642 0.474192 0.905028 0.050 Uiso 1 1 calc R U . . . C6 C 0.5366(2) 0.52845(7) 0.72076(14) 0.0191(4) Uani 1 1 d . . . . . H6A H 0.658955 0.523097 0.718119 0.023 Uiso 1 1 calc R U . . . H6B H 0.484721 0.492671 0.731377 0.023 Uiso 1 1 calc R U . . . C7 C 0.4755(2) 0.60335(8) 0.50286(14) 0.0186(4) Uani 1 1 d . . . . . C8 C 0.3433(2) 0.56680(8) 0.48595(15) 0.0209(4) Uani 1 1 d . . . . . H8 H 0.268730 0.565138 0.429212 0.025 Uiso 1 1 calc R U . . . C9 C 0.3420(2) 0.53377(8) 0.56708(14) 0.0194(4) Uani 1 1 d . . . . . C10 C 0.5297(3) 0.64860(8) 0.43953(15) 0.0255(4) Uani 1 1 d . . . . . H10A H 0.487233 0.682962 0.464144 0.038 Uiso 1 1 calc R U . . . H10B H 0.485291 0.642820 0.371803 0.038 Uiso 1 1 calc R U . . . H10C H 0.652329 0.649761 0.441017 0.038 Uiso 1 1 calc R U . . . C11 C 0.2278(3) 0.48883(8) 0.59188(16) 0.0261(4) Uani 1 1 d . . . . . H11A H 0.294042 0.458188 0.618280 0.039 Uiso 1 1 calc R U . . . H11B H 0.162394 0.477412 0.532469 0.039 Uiso 1 1 calc R U . . . H11C H 0.151925 0.501277 0.641231 0.039 Uiso 1 1 calc R U . . . C12 C 0.9717(2) 0.66060(8) 0.87355(15) 0.0217(4) Uani 1 1 d . . . . . C13 C 1.0502(3) 0.70469(8) 0.92180(15) 0.0238(4) Uani 1 1 d . . . . . H13 H 1.109208 0.704155 0.984327 0.029 Uiso 1 1 calc R U . . . C14 C 1.0253(2) 0.74903(8) 0.86104(14) 0.0202(4) Uani 1 1 d . . . . . C15 C 0.9571(3) 0.60325(9) 0.90712(17) 0.0314(5) Uani 1 1 d . . . . . H15A H 0.851495 0.598526 0.939273 0.047 Uiso 1 1 calc R U . . . H15B H 1.051089 0.594654 0.953816 0.047 Uiso 1 1 calc R U . . . H15C H 0.959229 0.578947 0.850288 0.047 Uiso 1 1 calc R U . . . C16 C 1.0805(3) 0.80623(8) 0.87243(16) 0.0269(4) Uani 1 1 d . . . . . H16A H 1.161185 0.814650 0.823041 0.040 Uiso 1 1 calc R U . . . H16B H 1.133468 0.811524 0.938395 0.040 Uiso 1 1 calc R U . . . H16C H 0.983330 0.830250 0.863390 0.040 Uiso 1 1 calc R U . . . C17 C 0.8840(2) 0.75782(7) 0.68907(14) 0.0161(4) Uani 1 1 d . . . . . H17A H 0.925155 0.737173 0.632951 0.019 Uiso 1 1 calc R U . . . H17B H 0.935107 0.794344 0.688605 0.019 Uiso 1 1 calc R U . . . C18 C 0.4481(2) 0.73433(7) 0.66661(13) 0.0160(4) Uani 1 1 d . . . . . C19 C 0.4438(2) 0.79078(8) 0.67334(14) 0.0185(4) Uani 1 1 d . . . . . H19 H 0.346749 0.812971 0.672821 0.022 Uiso 1 1 calc R U . . . C20 C 0.6078(2) 0.80798(7) 0.68085(14) 0.0179(4) Uani 1 1 d . . . . . C21 C 0.3034(2) 0.69593(8) 0.66200(16) 0.0226(4) Uani 1 1 d . . . . . H21A H 0.342054 0.659797 0.643959 0.034 Uiso 1 1 calc R U . . . H21B H 0.218379 0.708528 0.612576 0.034 Uiso 1 1 calc R U . . . H21C H 0.254818 0.694296 0.726432 0.034 Uiso 1 1 calc R U . . . C22 C 0.6802(3) 0.86357(8) 0.68662(17) 0.0268(5) Uani 1 1 d . . . . . H22A H 0.757631 0.866364 0.744779 0.040 Uiso 1 1 calc R U . . . H22B H 0.589877 0.890098 0.691470 0.040 Uiso 1 1 calc R U . . . H22C H 0.740719 0.870827 0.627387 0.040 Uiso 1 1 calc R U . . . Cl1 Cl 0.84985(6) 0.42071(2) 0.81215(3) 0.01878(10) Uani 1 1 d . . . . . O3 O 0.8339(3) 0.46286(7) 0.88111(14) 0.0644(7) Uani 1 1 d . . . . . O4 O 0.6919(2) 0.41155(7) 0.75921(16) 0.0469(5) Uani 1 1 d . . . . . O5 O 0.9689(2) 0.43450(8) 0.74273(15) 0.0492(5) Uani 1 1 d . . . . . O6 O 0.89985(18) 0.37092(6) 0.86180(11) 0.0253(3) 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 Zn1 0.01432(11) 0.01406(11) 0.01760(12) -0.00126(8) 0.00188(8) 0.00035(8) O1 0.0265(8) 0.0257(8) 0.0393(9) -0.0052(7) -0.0007(7) 0.0053(6) O2 0.0249(7) 0.0280(8) 0.0282(8) -0.0050(6) 0.0078(6) -0.0012(6) N1 0.0208(8) 0.0151(7) 0.0184(8) -0.0016(6) 0.0030(6) -0.0024(6) N2 0.0220(8) 0.0138(7) 0.0177(8) 0.0006(6) 0.0024(6) -0.0006(6) N3 0.0191(8) 0.0146(7) 0.0177(8) -0.0001(6) 0.0026(6) -0.0007(6) N4 0.0195(8) 0.0141(7) 0.0167(8) -0.0011(6) 0.0026(6) -0.0004(6) N5 0.0174(7) 0.0159(7) 0.0207(8) 0.0008(6) -0.0012(6) -0.0009(6) N6 0.0148(7) 0.0166(7) 0.0181(8) 0.0008(6) -0.0003(6) -0.0010(6) N7 0.0140(7) 0.0152(7) 0.0178(8) -0.0013(6) 0.0017(6) -0.0005(6) N8 0.0130(7) 0.0142(7) 0.0186(8) 0.0007(6) 0.0003(6) -0.0001(6) N9 0.0226(9) 0.0361(11) 0.0437(12) -0.0142(9) 0.0081(8) 0.0029(8) C1 0.0222(9) 0.0196(9) 0.0167(9) -0.0009(7) 0.0018(7) -0.0003(7) C2 0.0282(10) 0.0203(9) 0.0193(10) -0.0001(7) 0.0069(8) -0.0020(8) C3 0.0265(10) 0.0198(9) 0.0186(9) 0.0021(7) 0.0042(8) -0.0006(8) C4 0.0377(12) 0.0201(10) 0.0225(10) -0.0064(8) 0.0095(9) -0.0045(8) C5 0.0493(14) 0.0224(11) 0.0299(12) 0.0001(9) 0.0156(10) -0.0113(10) C6 0.0247(9) 0.0133(8) 0.0195(9) -0.0003(7) 0.0030(8) 0.0024(7) C7 0.0199(9) 0.0188(9) 0.0172(9) -0.0012(7) 0.0022(7) 0.0035(7) C8 0.0188(9) 0.0235(10) 0.0204(10) -0.0039(7) -0.0009(8) 0.0010(7) C9 0.0169(9) 0.0200(9) 0.0217(10) -0.0074(7) 0.0037(7) 0.0008(7) C10 0.0312(11) 0.0244(10) 0.0208(10) 0.0044(8) 0.0015(9) -0.0021(8) C11 0.0233(10) 0.0237(10) 0.0315(11) -0.0051(8) 0.0034(9) -0.0045(8) C12 0.0213(9) 0.0220(9) 0.0213(10) 0.0036(8) -0.0020(8) 0.0011(8) C13 0.0234(10) 0.0266(10) 0.0209(10) 0.0012(8) -0.0042(8) -0.0020(8) C14 0.0180(9) 0.0234(10) 0.0191(10) -0.0029(7) 0.0015(7) -0.0035(7) C15 0.0360(12) 0.0258(11) 0.0310(12) 0.0089(9) -0.0104(10) 0.0001(9) C16 0.0308(11) 0.0258(11) 0.0240(11) -0.0026(8) -0.0006(9) -0.0088(8) C17 0.0132(8) 0.0178(9) 0.0173(9) 0.0011(7) 0.0020(7) -0.0013(7) C18 0.0143(8) 0.0186(9) 0.0149(9) -0.0007(7) 0.0004(7) 0.0023(7) C19 0.0167(9) 0.0190(9) 0.0201(9) 0.0002(7) 0.0022(7) 0.0037(7) C20 0.0204(9) 0.0162(9) 0.0173(9) 0.0015(7) 0.0027(7) 0.0023(7) C21 0.0129(8) 0.0228(10) 0.0321(11) -0.0046(8) 0.0027(8) 0.0008(7) C22 0.0257(10) 0.0161(9) 0.0389(13) 0.0001(8) 0.0060(9) 0.0001(8) Cl1 0.0213(2) 0.0155(2) 0.0196(2) 0.00188(16) 0.00232(17) -0.00098(16) O3 0.134(2) 0.0277(10) 0.0313(10) -0.0093(8) 0.0059(12) 0.0106(11) O4 0.0311(9) 0.0351(10) 0.0720(14) 0.0195(9) -0.0191(9) -0.0033(7) O5 0.0441(11) 0.0473(11) 0.0588(12) 0.0234(9) 0.0264(9) 0.0025(8) O6 0.0274(8) 0.0198(7) 0.0280(8) 0.0072(6) -0.0036(6) 0.0016(6) 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' Cl Cl 0.1484 0.1585 '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 _geom_angle_publ_flag N7 Zn1 N1 96.78(6) . . ? N7 Zn1 N3 100.14(6) . . ? N1 Zn1 N3 88.03(6) . . ? N7 Zn1 N5 88.07(6) . . ? N1 Zn1 N5 91.98(6) . . ? N3 Zn1 N5 171.73(6) . . ? N7 Zn1 O2 97.96(6) . . ? N1 Zn1 O2 165.24(6) . . ? N3 Zn1 O2 90.05(6) . . ? N5 Zn1 O2 87.83(6) . . ? N7 Zn1 O1 154.44(6) . . ? N1 Zn1 O1 108.09(6) . . ? N3 Zn1 O1 86.85(6) . . ? N5 Zn1 O1 85.28(6) . . ? O2 Zn1 O1 57.18(6) . . ? N9 O1 Zn1 93.71(12) . . ? N9 O2 Zn1 96.14(12) . . ? C1 N1 N2 105.47(15) . . ? C1 N1 Zn1 134.66(13) . . ? N2 N1 Zn1 119.72(11) . . ? C3 N2 N1 111.86(15) . . ? C3 N2 C6 129.70(16) . . ? N1 N2 C6 118.42(15) . . ? C7 N3 N4 105.54(15) . . ? C7 N3 Zn1 133.82(13) . . ? N4 N3 Zn1 118.07(11) . . ? C9 N4 N3 111.67(15) . . ? C9 N4 C6 130.25(16) . . ? N3 N4 C6 117.90(15) . . ? C12 N5 N6 105.95(15) . . ? C12 N5 Zn1 132.29(13) . . ? N6 N5 Zn1 119.73(12) . . ? C14 N6 N5 111.75(15) . . ? C14 N6 C17 130.33(16) . . ? N5 N6 C17 117.68(15) . . ? C18 N7 N8 105.41(14) . . ? C18 N7 Zn1 132.69(13) . . ? N8 N7 Zn1 120.49(11) . . ? C20 N8 N7 111.69(14) . . ? C20 N8 C17 128.70(16) . . ? N7 N8 C17 119.46(14) . . ? O1 N9 O2 112.97(16) . . ? N1 C1 C2 109.86(17) . . ? N1 C1 C4 122.59(17) . . ? C2 C1 C4 127.55(17) . . ? C3 C2 C1 106.73(17) . . ? C3 C2 H2 126.6 . . ? C1 C2 H2 126.6 . . ? N2 C3 C2 106.07(17) . . ? N2 C3 C5 122.94(18) . . ? C2 C3 C5 130.98(18) . . ? C1 C4 H4A 109.5 . . ? C1 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C1 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C3 C5 H5A 109.5 . . ? C3 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C3 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? N4 C6 N2 111.06(15) . . ? N4 C6 H6A 109.4 . . ? N2 C6 H6A 109.4 . . ? N4 C6 H6B 109.4 . . ? N2 C6 H6B 109.4 . . ? H6A C6 H6B 108.0 . . ? N3 C7 C8 110.05(17) . . ? N3 C7 C10 120.90(17) . . ? C8 C7 C10 129.04(19) . . ? C9 C8 C7 106.87(18) . . ? C9 C8 H8 126.6 . . ? C7 C8 H8 126.6 . . ? N4 C9 C8 105.87(17) . . ? N4 C9 C11 122.98(18) . . ? C8 C9 C11 131.13(19) . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C9 C11 H11A 109.5 . . ? C9 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C9 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? N5 C12 C13 109.77(18) . . ? N5 C12 C15 120.94(18) . . ? C13 C12 C15 129.28(19) . . ? C14 C13 C12 106.82(18) . . ? C14 C13 H13 126.6 . . ? C12 C13 H13 126.6 . . ? N6 C14 C13 105.71(17) . . ? N6 C14 C16 123.01(18) . . ? C13 C14 C16 131.28(19) . . ? C12 C15 H15A 109.5 . . ? C12 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C12 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? N6 C17 N8 111.24(14) . . ? N6 C17 H17A 109.4 . . ? N8 C17 H17A 109.4 . . ? N6 C17 H17B 109.4 . . ? N8 C17 H17B 109.4 . . ? H17A C17 H17B 108.0 . . ? N7 C18 C19 110.08(16) . . ? N7 C18 C21 122.02(16) . . ? C19 C18 C21 127.86(17) . . ? C20 C19 C18 106.61(16) . . ? C20 C19 H19 126.7 . . ? C18 C19 H19 126.7 . . ? N8 C20 C19 106.20(16) . . ? N8 C20 C22 122.92(17) . . ? C19 C20 C22 130.82(17) . . ? C18 C21 H21A 109.5 . . ? C18 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C18 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C20 C22 H22A 109.5 . . ? C20 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C20 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? O3 Cl1 O5 110.78(14) . . ? O3 Cl1 O4 109.88(14) . . ? O5 Cl1 O4 107.89(13) . . ? O3 Cl1 O6 110.36(11) . . ? O5 Cl1 O6 109.64(10) . . ? O4 Cl1 O6 108.21(9) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 N7 2.1008(15) . ? Zn1 N1 2.1137(15) . ? Zn1 N3 2.1343(16) . ? Zn1 N5 2.1546(16) . ? Zn1 O2 2.1672(14) . ? Zn1 O1 2.2255(15) . ? O1 N9 1.255(3) . ? O2 N9 1.267(2) . ? N1 C1 1.341(2) . ? N1 N2 1.365(2) . ? N2 C3 1.353(2) . ? N2 C6 1.452(2) . ? N3 C7 1.334(2) . ? N3 N4 1.368(2) . ? N4 C9 1.358(3) . ? N4 C6 1.442(2) . ? N5 C12 1.336(3) . ? N5 N6 1.362(2) . ? N6 C14 1.360(3) . ? N6 C17 1.451(2) . ? N7 C18 1.340(2) . ? N7 N8 1.368(2) . ? N8 C20 1.354(2) . ? N8 C17 1.452(2) . ? C1 C2 1.399(3) . ? C1 C4 1.495(3) . ? C2 C3 1.377(3) . ? C2 H2 0.9500 . ? C3 C5 1.493(3) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.399(3) . ? C7 C10 1.491(3) . ? C8 C9 1.373(3) . ? C8 H8 0.9500 . ? C9 C11 1.488(3) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 C13 1.402(3) . ? C12 C15 1.494(3) . ? C13 C14 1.380(3) . ? C13 H13 0.9500 . ? C14 C16 1.485(3) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C19 1.397(3) . ? C18 C21 1.495(3) . ? C19 C20 1.377(3) . ? C19 H19 0.9500 . ? C20 C22 1.490(3) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? Cl1 O3 1.4122(18) . ? Cl1 O5 1.4203(17) . ? Cl1 O4 1.4365(18) . ? Cl1 O6 1.4485(14) . ? 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_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 N1 N2 C3 -0.6(2) . . . . ? Zn1 N1 N2 C3 -176.81(13) . . . . ? C1 N1 N2 C6 178.08(16) . . . . ? Zn1 N1 N2 C6 1.9(2) . . . . ? C7 N3 N4 C9 -0.18(19) . . . . ? Zn1 N3 N4 C9 164.16(12) . . . . ? C7 N3 N4 C6 175.43(15) . . . . ? Zn1 N3 N4 C6 -20.24(19) . . . . ? C12 N5 N6 C14 0.4(2) . . . . ? Zn1 N5 N6 C14 166.15(12) . . . . ? C12 N5 N6 C17 175.42(15) . . . . ? Zn1 N5 N6 C17 -18.87(19) . . . . ? C18 N7 N8 C20 -0.6(2) . . . . ? Zn1 N7 N8 C20 -168.73(12) . . . . ? C18 N7 N8 C17 175.34(15) . . . . ? Zn1 N7 N8 C17 7.2(2) . . . . ? Zn1 O1 N9 O2 -0.02(18) . . . . ? Zn1 O2 N9 O1 0.02(18) . . . . ? N2 N1 C1 C2 0.9(2) . . . . ? Zn1 N1 C1 C2 176.29(14) . . . . ? N2 N1 C1 C4 -178.73(18) . . . . ? Zn1 N1 C1 C4 -3.4(3) . . . . ? N1 C1 C2 C3 -0.9(2) . . . . ? C4 C1 C2 C3 178.7(2) . . . . ? N1 N2 C3 C2 0.0(2) . . . . ? C6 N2 C3 C2 -178.45(18) . . . . ? N1 N2 C3 C5 -178.9(2) . . . . ? C6 N2 C3 C5 2.6(3) . . . . ? C1 C2 C3 N2 0.5(2) . . . . ? C1 C2 C3 C5 179.3(2) . . . . ? C9 N4 C6 N2 -111.5(2) . . . . ? N3 N4 C6 N2 73.8(2) . . . . ? C3 N2 C6 N4 116.0(2) . . . . ? N1 N2 C6 N4 -62.4(2) . . . . ? N4 N3 C7 C8 -0.1(2) . . . . ? Zn1 N3 C7 C8 -160.78(13) . . . . ? N4 N3 C7 C10 178.76(16) . . . . ? Zn1 N3 C7 C10 18.0(3) . . . . ? N3 C7 C8 C9 0.3(2) . . . . ? C10 C7 C8 C9 -178.42(19) . . . . ? N3 N4 C9 C8 0.3(2) . . . . ? C6 N4 C9 C8 -174.56(17) . . . . ? N3 N4 C9 C11 -178.23(16) . . . . ? C6 N4 C9 C11 6.9(3) . . . . ? C7 C8 C9 N4 -0.4(2) . . . . ? C7 C8 C9 C11 178.05(19) . . . . ? N6 N5 C12 C13 -0.4(2) . . . . ? Zn1 N5 C12 C13 -163.61(14) . . . . ? N6 N5 C12 C15 178.57(18) . . . . ? Zn1 N5 C12 C15 15.4(3) . . . . ? N5 C12 C13 C14 0.3(2) . . . . ? C15 C12 C13 C14 -178.6(2) . . . . ? N5 N6 C14 C13 -0.3(2) . . . . ? C17 N6 C14 C13 -174.41(17) . . . . ? N5 N6 C14 C16 179.07(17) . . . . ? C17 N6 C14 C16 4.9(3) . . . . ? C12 C13 C14 N6 0.0(2) . . . . ? C12 C13 C14 C16 -179.3(2) . . . . ? C14 N6 C17 N8 -115.5(2) . . . . ? N5 N6 C17 N8 70.64(19) . . . . ? C20 N8 C17 N6 110.9(2) . . . . ? N7 N8 C17 N6 -64.3(2) . . . . ? N8 N7 C18 C19 1.0(2) . . . . ? Zn1 N7 C18 C19 167.01(13) . . . . ? N8 N7 C18 C21 -176.98(16) . . . . ? Zn1 N7 C18 C21 -10.9(3) . . . . ? N7 C18 C19 C20 -1.0(2) . . . . ? C21 C18 C19 C20 176.80(19) . . . . ? N7 N8 C20 C19 0.0(2) . . . . ? C17 N8 C20 C19 -175.47(17) . . . . ? N7 N8 C20 C22 -177.36(17) . . . . ? C17 N8 C20 C22 7.2(3) . . . . ? C18 C19 C20 N8 0.6(2) . . . . ? C18 C19 C20 C22 177.7(2) . . . . ?