#------------------------------------------------------------------------------ #$Date: 2024-10-04 01:09:57 +0300 (Fri, 04 Oct 2024) $ #$Revision: 295021 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/27/1572758.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_1572758 loop_ _publ_author_name 'Anju, B. 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_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC04853A _journal_year 2024 _chemical_formula_moiety 'C31 H30 F3 N6 O3 S Zn, C F3 O3 S' _chemical_formula_sum 'C32 H30 F6 N6 O6 S2 Zn' _chemical_formula_weight 838.11 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary intrinsic _audit_creation_method SHELXL-2019/1 _audit_update_record ; 2024-05-16 deposited with the CCDC. 2024-10-03 downloaded from the CCDC. ; _cell_angle_alpha 109.731(7) _cell_angle_beta 90.608(8) _cell_angle_gamma 91.289(8) _cell_formula_units_Z 2 _cell_length_a 9.554(3) _cell_length_b 12.332(3) _cell_length_c 16.893(4) _cell_measurement_reflns_used 9388 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 23.15 _cell_measurement_theta_min 2.47 _cell_volume 1872.7(9) _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 1.000 _diffrn_measured_fraction_theta_max 0.965 _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 0.0785 _diffrn_reflns_av_unetI/netI 0.0622 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.965 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 59165 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.965 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.959 _diffrn_reflns_theta_min 1.755 _exptl_absorpt_coefficient_mu 0.847 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.6456 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS V2016/2 (Bruker, 2016)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.486 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 856 _exptl_crystal_size_max 0.065 _exptl_crystal_size_mid 0.055 _exptl_crystal_size_min 0.045 _refine_diff_density_max 0.484 _refine_diff_density_min -0.621 _refine_diff_density_rms 0.066 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 628 _refine_ls_number_reflns 9557 _refine_ls_number_restraints 1086 _refine_ls_restrained_S_all 1.006 _refine_ls_R_factor_all 0.0755 _refine_ls_R_factor_gt 0.0426 _refine_ls_shift/su_max 0.009 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+0.3001P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0995 _refine_ls_wR_factor_ref 0.1128 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6597 _reflns_number_total 9557 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc04853a2.cif _cod_data_source_block abs1370_sq _cod_original_cell_volume 1872.5(8) _cod_database_code 1572758 _shelx_shelxl_version_number 2019/1 _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 0.947 _shelx_estimated_absorpt_t_max 0.963 _shelx_res_file ; TITL abs1370_a.res in P-1 abs1370_sq.res created by SHELXL-2019/1 at 15:33:30 on 21-Sep-2023 REM Old TITL ABS1370 in P-1 REM SHELXT solution in P-1: R1 0.163, Rweak 0.012, Alpha 0.051 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C67 F12 N14 O10 S4 Zn2 CELL 0.71073 9.5535 12.3319 16.8926 109.731 90.608 91.289 ZERR 2 0.0025 0.003 0.0042 0.007 0.008 0.008 LATT 1 SFAC C H F N O S Zn UNIT 64 60 12 12 12 4 2 LIST 4 L.S. 20 0 26 PLAN 20 SIZE 0.045 0.055 0.065 TEMP -123.15 FMAP 2 SIMU 0.01 0.02 O1 > F3B SIMU 0.01 0.02 O4 > F6B RIGU ACTA CONF ABIN OMIT 0 0 1 WGHT 0.050400 0.300100 FVAR 0.37854 0.75247 0.68940 ZN1 7 0.495093 0.260961 0.702948 11.00000 0.02571 0.02705 = 0.02490 0.00576 -0.00004 0.00338 PART 1 21 O1 5 0.670976 0.262537 0.630022 21.00000 0.03047 0.03381 = 0.03157 0.01019 0.00444 0.00442 O2 5 0.664127 0.242295 0.481983 21.00000 0.05329 0.03655 = 0.03240 0.01964 0.00090 0.00608 O3 5 0.634069 0.074521 0.524769 21.00000 0.04311 0.02999 = 0.04613 0.01558 -0.00843 -0.01017 S1 6 0.691224 0.189386 0.543362 21.00000 0.02466 0.02718 = 0.02872 0.01196 -0.00027 0.00383 C31 1 0.879325 0.172387 0.541572 21.00000 0.03488 0.04015 = 0.04112 0.00098 0.00040 0.00494 F1 3 0.946060 0.273139 0.558379 21.00000 0.03690 0.06253 = 0.06180 0.00681 0.00178 -0.01821 F2 3 0.916842 0.105457 0.464803 21.00000 0.03695 0.08351 = 0.05457 -0.02409 0.00446 0.01333 F3 3 0.922170 0.125568 0.596310 21.00000 0.04029 0.05178 = 0.07481 0.01225 -0.02713 0.00955 PART 2 -21 SAME 0.01 O1 > F3 O1B 5 0.758077 0.333310 0.612680 -21.00000 0.05295 0.02984 = 0.05380 -0.00438 -0.00851 -0.00752 O2B 5 0.657071 0.226939 0.473924 -21.00000 0.04076 0.02933 = 0.03685 0.00829 -0.00018 -0.00169 O3B 5 0.603372 0.168957 0.593358 -21.00000 0.03130 0.02893 = 0.03162 0.01444 0.01049 0.00332 S1B 6 0.701355 0.228282 0.554957 -21.00000 0.02882 0.03065 = 0.03674 0.00675 0.00364 0.00255 C31B 1 0.846258 0.129574 0.534143 -21.00000 0.03716 0.04713 = 0.04740 0.00615 0.00094 0.00240 F1B 3 0.807076 0.027051 0.478861 -21.00000 0.05347 0.03798 = 0.04133 0.00294 0.00244 0.02056 F2B 3 0.951547 0.169840 0.500636 -21.00000 0.05611 0.07738 = 0.09408 0.01470 0.02920 0.00046 F3B 3 0.884317 0.112902 0.604593 -21.00000 0.04345 0.06384 = 0.05961 0.01121 -0.01380 0.01721 PART 0 PART 1 31 O4 5 0.948241 0.801008 0.897643 31.00000 0.10602 0.03875 = 0.06415 0.01399 -0.05320 -0.01614 O5 5 0.764800 0.737624 0.791253 31.00000 0.06930 0.02730 = 0.04876 0.00886 -0.02526 0.00643 O6 5 0.795600 0.634683 0.889655 31.00000 0.06940 0.05046 = 0.04979 0.02238 -0.00374 0.00700 S2 6 0.858653 0.706827 0.847334 31.00000 0.05963 0.02760 = 0.04364 0.00914 -0.02509 0.00016 C32 1 0.976948 0.608707 0.775258 31.00000 0.04441 0.04186 = 0.05883 0.03083 -0.01389 -0.00547 F4 3 1.037444 0.651813 0.720362 31.00000 0.04824 0.08129 = 0.08285 0.04516 -0.00074 -0.00560 F5 3 0.908673 0.513032 0.729198 31.00000 0.05117 0.03369 = 0.07371 0.00548 -0.00095 -0.00080 F6 3 1.080927 0.578019 0.815334 31.00000 0.06231 0.08035 = 0.08767 0.04056 -0.01981 0.01928 PART 2 -31 SAME 0.01 O4 > F6 O4B 5 0.962144 0.815861 0.878610 -31.00000 0.06758 0.03305 = 0.05521 0.01913 -0.02225 -0.00698 O5B 5 0.773441 0.721649 0.779834 -31.00000 0.05003 0.02289 = 0.03747 0.00821 -0.01555 0.00145 O6B 5 0.816285 0.664994 0.902628 -31.00000 0.06662 0.03457 = 0.03302 0.01760 0.00049 -0.00188 S2B 6 0.871120 0.715652 0.843605 -31.00000 0.04924 0.03372 = 0.03617 0.01951 -0.00447 0.00206 C32B 1 0.994737 0.609014 0.785081 -31.00000 0.04255 0.04449 = 0.05423 0.02424 -0.01038 -0.00417 F4B 3 1.077945 0.656823 0.741287 -31.00000 0.05070 0.08495 = 0.08284 0.05353 -0.00207 -0.00898 F5B 3 0.936632 0.515868 0.730981 -31.00000 0.05336 0.05102 = 0.07460 0.01098 -0.00854 0.00107 F6B 3 1.078691 0.579923 0.837319 -31.00000 0.04133 0.06345 = 0.06699 0.03839 -0.01331 0.00285 PART 0 N1 4 0.464640 0.395069 0.811240 11.00000 0.02748 0.04329 = 0.03075 -0.00093 -0.00257 0.00116 N2 4 0.473481 0.504651 0.808359 11.00000 0.03857 0.03186 = 0.04193 -0.00802 -0.01090 0.00866 N3 4 0.415172 0.368444 0.629059 11.00000 0.02855 0.02432 = 0.03725 0.00861 0.00037 0.00415 N4 4 0.327753 0.154436 0.696603 11.00000 0.02605 0.02974 = 0.02664 0.00594 -0.00020 0.00273 N5 4 0.347549 0.044966 0.695076 11.00000 0.03094 0.03163 = 0.02651 0.00685 -0.00063 -0.00331 N6 4 0.626252 0.156971 0.757120 11.00000 0.02697 0.02838 = 0.02197 0.00621 -0.00008 0.00323 C1 1 0.402868 0.403372 0.883750 11.00000 0.03215 0.06759 = 0.02824 -0.00271 -0.00267 0.00402 C2 1 0.374317 0.519203 0.925989 11.00000 0.04324 0.07757 = 0.03425 -0.01850 -0.00566 0.02162 AFIX 43 H2 2 0.331390 0.549222 0.979174 11.00000 -1.20000 AFIX 0 C3 1 0.418360 0.580816 0.878038 11.00000 0.04528 0.05636 = 0.04723 -0.01434 -0.01268 0.02091 C4 1 0.376987 0.301439 0.909688 11.00000 0.05339 0.09565 = 0.02987 0.00836 0.00517 -0.00446 AFIX 137 H4A 2 0.305468 0.250696 0.872419 11.00000 -1.50000 H4B 2 0.344371 0.326604 0.967739 11.00000 -1.50000 H4C 2 0.463996 0.259567 0.906069 11.00000 -1.50000 AFIX 0 C5 1 0.413387 0.706368 0.891804 11.00000 0.09632 0.04874 = 0.08531 -0.01837 -0.01951 0.03524 AFIX 137 H5A 2 0.508685 0.737361 0.891575 11.00000 -1.50000 H5B 2 0.370867 0.745929 0.946156 11.00000 -1.50000 H5C 2 0.357332 0.718506 0.846746 11.00000 -1.50000 AFIX 0 C6 1 0.539021 0.523076 0.737398 11.00000 0.04195 0.02379 = 0.06045 0.00288 -0.00633 -0.00168 AFIX 23 H6A 2 0.628769 0.482471 0.726621 11.00000 -1.20000 H6B 2 0.560157 0.606426 0.751046 11.00000 -1.20000 AFIX 0 C7 1 0.448265 0.480955 0.659274 11.00000 0.03651 0.02744 = 0.05016 0.00771 0.00261 0.00234 C8 1 0.405268 0.557746 0.619580 11.00000 0.06409 0.02636 = 0.06960 0.01684 0.00109 0.00365 AFIX 43 H8 2 0.430446 0.637297 0.643194 11.00000 -1.20000 AFIX 0 C9 1 0.327895 0.518727 0.547624 11.00000 0.07447 0.04037 = 0.06767 0.02979 -0.00640 0.00874 AFIX 43 H9 2 0.296980 0.570991 0.521173 11.00000 -1.20000 AFIX 0 C10 1 0.293326 0.400828 0.512072 11.00000 0.04745 0.04217 = 0.04616 0.02217 0.00226 0.00952 C11 1 0.218140 0.353029 0.434361 11.00000 0.06335 0.06345 = 0.04730 0.03117 -0.00610 0.01285 AFIX 43 H11 2 0.186883 0.402466 0.405579 11.00000 -1.20000 AFIX 0 C12 1 0.190651 0.239201 0.401049 11.00000 0.04712 0.06039 = 0.03774 0.01633 -0.00881 0.00776 AFIX 43 H12 2 0.139982 0.208647 0.349236 11.00000 -1.20000 AFIX 0 C13 1 0.236945 0.165489 0.442953 11.00000 0.03115 0.04317 = 0.03471 0.01126 -0.00124 0.00356 AFIX 43 H13 2 0.217809 0.084955 0.418949 11.00000 -1.20000 AFIX 0 C14 1 0.309220 0.207956 0.517858 11.00000 0.02787 0.03548 = 0.03023 0.01163 -0.00105 0.00311 AFIX 43 H14 2 0.339203 0.156653 0.545384 11.00000 -1.20000 AFIX 0 C15 1 0.339707 0.326839 0.554653 11.00000 0.02408 0.03467 = 0.03318 0.01362 0.00284 0.00470 C16 1 0.194302 0.177888 0.719032 11.00000 0.02760 0.04329 = 0.02793 0.00336 -0.00041 0.00072 C17 1 0.130385 0.082358 0.731116 11.00000 0.03259 0.05411 = 0.03590 0.00815 0.00441 -0.00694 AFIX 43 H17 2 0.036369 0.076055 0.747162 11.00000 -1.20000 AFIX 0 C18 1 0.229068 -0.000958 0.715432 11.00000 0.03914 0.04181 = 0.02785 0.00837 -0.00100 -0.01186 C19 1 0.133819 0.292072 0.729899 11.00000 0.03058 0.04606 = 0.05279 0.00421 0.00183 0.00658 AFIX 137 H19A 2 0.175781 0.350128 0.780003 11.00000 -1.50000 H19B 2 0.032299 0.287611 0.736555 11.00000 -1.50000 H19C 2 0.153545 0.313669 0.680294 11.00000 -1.50000 AFIX 0 C20 1 0.219058 -0.120956 0.717992 11.00000 0.06602 0.04869 = 0.05213 0.02036 0.00533 -0.01697 AFIX 137 H20A 2 0.223472 -0.176263 0.660687 11.00000 -1.50000 H20B 2 0.130146 -0.132136 0.742983 11.00000 -1.50000 H20C 2 0.296998 -0.133083 0.751982 11.00000 -1.50000 AFIX 0 C21 1 0.482144 -0.006519 0.670091 11.00000 0.03450 0.02559 = 0.02860 0.00644 0.00038 0.00256 AFIX 23 H21A 2 0.509983 0.005028 0.617151 11.00000 -1.20000 H21B 2 0.473268 -0.090513 0.659042 11.00000 -1.20000 AFIX 0 C22 1 0.595612 0.044707 0.736799 11.00000 0.03454 0.02858 = 0.02580 0.00594 0.00116 0.00617 C23 1 0.665748 -0.026067 0.771963 11.00000 0.06088 0.02361 = 0.04614 0.00729 -0.01389 0.00796 AFIX 43 H23 2 0.642887 -0.106179 0.754211 11.00000 -1.20000 AFIX 0 C24 1 0.767062 0.019571 0.831774 11.00000 0.07078 0.03702 = 0.05173 0.01357 -0.02394 0.01351 AFIX 43 H24 2 0.814078 -0.028432 0.856545 11.00000 -1.20000 AFIX 0 C25 1 0.802290 0.137500 0.856972 11.00000 0.04172 0.03691 = 0.03229 0.00814 -0.00710 0.01002 C26 1 0.906614 0.191132 0.918891 11.00000 0.04963 0.04892 = 0.04053 0.01248 -0.01742 0.00960 AFIX 43 H26 2 0.952519 0.146897 0.947266 11.00000 -1.20000 AFIX 0 C27 1 0.942298 0.304302 0.938492 11.00000 0.03727 0.05276 = 0.03174 0.00676 -0.00864 0.00293 AFIX 43 H27 2 1.011687 0.339132 0.980690 11.00000 -1.20000 AFIX 0 C28 1 0.875955 0.369680 0.895970 11.00000 0.03102 0.03971 = 0.03305 0.00658 -0.00058 -0.00220 AFIX 43 H28 2 0.902532 0.448520 0.908710 11.00000 -1.20000 AFIX 0 C29 1 0.773371 0.321254 0.836331 11.00000 0.02884 0.03551 = 0.02902 0.01037 -0.00041 0.00136 AFIX 43 H29 2 0.729858 0.366771 0.808093 11.00000 -1.20000 AFIX 0 C30 1 0.731845 0.204618 0.816511 11.00000 0.02529 0.03398 = 0.02196 0.00766 0.00177 0.00568 HKLF 4 REM abs1370_a.res in P-1 REM wR2 = 0.1128, GooF = S = 1.017, Restrained GooF = 1.006 for all data REM R1 = 0.0426 for 6597 Fo > 4sig(Fo) and 0.0755 for all 9557 data REM 628 parameters refined using 1086 restraints END WGHT 0.0504 0.2996 REM Highest difference peak 0.484, deepest hole -0.621, 1-sigma level 0.066 Q1 1 0.4842 0.1902 0.7009 11.00000 0.05 0.48 Q2 1 0.3621 0.4630 0.9498 11.00000 0.05 0.45 Q3 1 1.0322 0.7117 0.7771 11.00000 0.05 0.37 Q4 1 0.3784 0.2136 0.7069 11.00000 0.05 0.37 Q5 1 0.5370 0.0179 0.7097 11.00000 0.05 0.35 Q6 1 0.9840 0.7028 0.7728 11.00000 0.05 0.34 Q7 1 0.8808 0.7759 0.9267 11.00000 0.05 0.31 Q8 1 0.9703 0.6602 0.8100 11.00000 0.05 0.30 Q9 1 0.7673 0.0898 0.8527 11.00000 0.05 0.30 Q10 1 0.2180 -0.0622 0.7095 11.00000 0.05 0.30 Q11 1 0.7517 0.1792 0.8767 11.00000 0.05 0.29 Q12 1 0.9316 0.3190 0.8980 11.00000 0.05 0.29 Q13 1 0.7967 0.1600 0.8350 11.00000 0.05 0.28 Q14 1 0.8349 0.1769 0.9008 11.00000 0.05 0.28 Q15 1 0.6717 0.1805 0.7942 11.00000 0.05 0.28 Q16 1 0.7842 0.1821 0.5468 11.00000 0.05 0.28 Q17 1 0.1956 0.0530 0.7500 11.00000 0.05 0.26 Q18 1 0.3178 0.1563 0.6493 11.00000 0.05 0.26 Q19 1 0.3995 0.2136 0.8593 11.00000 0.05 0.26 Q20 1 1.0476 0.8051 0.8304 11.00000 0.05 0.25 ; _shelx_res_checksum 82362 _shelx_hkl_file ; -1 0 0 637.14 40.90 -2 0 0 24.10 2.00 -2 0 0 19.00 3.30 -2 0 0 12.70 2.60 -2 0 0 25.50 2.20 -2 0 0 23.60 3.00 -2 0 0 23.20 2.40 -2 0 0 23.30 2.40 2 0 0 16.90 3.20 2 0 0 18.70 2.30 2 0 0 19.00 2.90 2 0 0 20.60 2.20 2 0 0 11.20 2.70 2 0 0 19.50 1.90 2 0 0 14.70 2.10 -3 0 0 50.99 4.40 -3 0 0 38.00 3.80 -3 0 0 45.40 4.20 -3 0 0 54.29 6.40 -3 0 0 61.19 6.00 -3 0 0 49.99 4.50 3 0 0 53.49 6.20 3 0 0 57.49 6.20 3 0 0 46.00 4.10 3 0 0 53.19 4.50 3 0 0 41.60 5.20 3 0 0 46.20 4.30 3 0 0 51.79 4.60 -4 0 0 9.90 2.30 -4 0 0 11.00 2.70 -4 0 0 8.70 3.40 -4 0 0 0.80 3.80 4 0 0 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4.70 8.80 -10 4 0 8.30 7.90 -10 4 0 12.90 7.20 9 -4 0 8.30 8.30 9 -4 0 20.40 6.10 -9 4 0 16.20 6.70 -9 4 0 42.80 12.30 -9 4 0 30.60 8.10 -9 4 0 22.50 7.70 8 -4 0 104.49 10.90 8 -4 0 74.99 14.30 -8 4 0 88.19 15.20 -8 4 0 83.19 12.50 -8 4 0 93.59 11.80 7 -4 0 166.08 14.00 7 -4 0 135.39 17.00 -7 4 0 159.78 18.50 -7 4 0 182.48 15.10 -7 4 0 152.28 16.30 6 -4 0 112.59 14.30 6 -4 0 100.79 9.60 6 -4 0 93.89 8.70 6 -4 0 99.39 9.30 -6 4 0 86.09 13.20 -6 4 0 108.29 11.30 -6 4 0 104.49 11.80 5 -4 0 1336.47 90.39 5 -4 0 1440.56 90.49 5 -4 0 1280.77 89.39 5 -4 0 1368.96 93.19 -5 4 0 1418.06 91.39 -5 4 0 1426.56 91.69 -5 4 0 1425.46 94.29 4 -4 0 487.85 31.20 4 -4 0 393.86 29.70 4 -4 0 536.45 33.80 4 -4 0 448.16 31.10 -4 4 0 464.45 33.70 -4 4 0 477.75 31.90 -4 4 0 427.36 31.60 3 -4 0 70.29 5.40 3 -4 0 66.59 8.50 3 -4 0 70.69 6.40 3 -4 0 69.09 6.60 -3 4 0 71.79 7.40 -3 4 0 68.49 8.10 -3 4 0 73.19 6.60 -3 4 0 57.89 7.20 2 -4 0 100.09 7.70 2 -4 0 106.99 8.60 2 -4 0 98.99 8.10 2 -4 0 95.89 7.70 -2 4 0 75.89 8.20 -2 4 0 110.39 8.00 -2 4 0 111.59 8.40 -2 4 0 102.19 9.10 1 -4 0 433.96 29.30 1 -4 0 408.66 29.50 1 -4 0 418.96 29.50 1 -4 0 409.46 29.30 1 -4 0 445.06 29.10 1 -4 0 428.66 28.50 1 -4 0 475.05 29.60 -1 4 0 406.86 29.00 -1 4 0 419.66 28.60 -1 4 0 495.15 29.70 -1 4 0 430.56 29.40 -1 4 0 429.76 28.70 -1 4 0 423.36 29.60 0 -4 0 813.92 55.99 0 -4 0 834.92 56.39 0 -4 0 807.22 56.69 0 -4 0 827.52 55.79 0 -4 0 836.32 55.99 0 -4 0 883.41 56.79 0 4 0 796.72 56.09 0 4 0 846.22 56.09 0 4 0 851.91 55.99 0 4 0 968.80 56.29 0 4 0 870.91 55.89 0 4 0 873.91 56.99 0 4 0 866.11 55.49 0 4 0 928.51 56.09 -1 -4 0 2861.61 183.88 -1 -4 0 2895.11 183.58 -1 -4 0 2788.32 182.68 -1 -4 0 2795.32 183.28 -1 -4 0 2790.52 183.28 -1 -4 0 2844.32 182.78 1 4 0 2799.52 182.68 1 4 0 2806.02 183.48 1 4 0 2844.12 182.38 1 4 0 2869.21 183.18 1 4 0 2792.42 182.58 1 4 0 2965.40 182.58 1 4 0 2888.11 182.88 -2 -4 0 213.38 16.30 -2 -4 0 202.58 15.50 -2 -4 0 201.68 16.10 -2 -4 0 204.88 15.80 -2 -4 0 226.38 15.00 2 4 0 206.78 14.40 2 4 0 201.28 14.60 2 4 0 204.88 15.20 2 4 0 246.78 15.60 2 4 0 199.38 14.80 2 4 0 210.48 15.10 -3 -4 0 258.47 19.50 -3 -4 0 256.77 18.20 -3 -4 0 265.17 19.70 -3 -4 0 260.67 19.90 -3 -4 0 257.77 19.30 3 4 0 239.78 17.60 3 4 0 240.68 18.20 3 4 0 259.07 17.20 3 4 0 305.17 19.50 3 4 0 249.78 17.20 -4 -4 0 175.48 13.80 -4 -4 0 185.38 15.70 -4 -4 0 185.98 15.80 -4 -4 0 193.38 15.30 4 4 0 185.38 15.40 4 4 0 174.48 12.20 4 4 0 193.18 12.60 4 4 0 190.08 13.80 4 4 0 188.68 15.10 4 4 0 168.48 13.00 -5 -4 0 10.90 5.00 -5 -4 0 4.60 3.80 -5 -4 0 9.50 3.50 -5 -4 0 9.00 4.00 5 4 0 11.90 4.40 5 4 0 7.60 3.00 5 4 0 13.90 2.30 5 4 0 16.90 4.90 5 4 0 7.30 2.50 -6 -4 0 647.14 47.70 -6 -4 0 671.73 46.50 -6 -4 0 676.03 45.50 -6 -4 0 658.93 48.10 -6 -4 0 710.43 47.00 6 4 0 661.93 43.70 6 4 0 558.34 46.90 6 4 0 692.33 45.00 6 4 0 700.33 44.20 -7 -4 0 45.40 9.30 -7 -4 0 46.90 8.20 -7 -4 0 33.00 9.00 -7 -4 0 55.99 8.80 -7 -4 0 52.89 5.90 -7 -4 0 55.59 11.20 7 4 0 68.19 10.80 7 4 0 50.29 6.10 7 4 0 50.19 7.10 -8 -4 0 27.90 7.20 -8 -4 0 33.20 5.60 -8 -4 0 32.50 7.50 -8 -4 0 19.30 7.30 -8 -4 0 37.40 9.10 -8 -4 0 33.70 9.80 8 4 0 30.40 9.00 8 4 0 28.40 6.20 8 4 0 34.00 5.30 -9 -4 0 40.10 9.20 -9 -4 0 44.00 11.80 -9 -4 0 42.90 10.70 -9 -4 0 58.69 9.70 9 4 0 45.50 6.60 9 4 0 46.50 11.40 9 4 0 93.19 9.90 -10 -4 0 -7.30 5.90 -10 -4 0 -0.60 4.90 -10 -4 0 4.90 7.80 10 4 0 -3.40 4.70 10 4 0 0.60 3.80 10 4 0 7.60 8.40 -11 -4 0 32.30 9.60 -11 -4 0 52.59 12.20 -11 -4 0 22.20 7.50 11 4 0 30.10 7.70 11 4 0 32.20 5.60 11 4 0 1.40 8.30 -12 -4 0 13.50 9.80 12 4 0 6.10 6.70 12 4 0 11.60 5.40 12 4 0 2.70 9.20 12 -5 0 -7.10 9.30 12 -5 0 1.50 7.20 12 -5 0 6.90 6.10 -12 5 0 10.40 12.00 -12 5 0 4.20 9.90 -12 5 0 6.00 8.60 11 -5 0 5.90 10.30 11 -5 0 9.20 5.90 11 -5 0 14.70 7.20 -11 5 0 21.60 10.50 -11 5 0 14.00 9.20 -11 5 0 13.40 10.70 -11 5 0 12.70 11.90 10 -5 0 6.40 6.40 10 -5 0 -3.00 4.30 10 -5 0 1.00 8.80 -10 5 0 -2.40 6.20 -10 5 0 4.60 7.50 -10 5 0 -2.90 4.80 -10 5 0 7.50 9.80 9 -5 0 45.00 8.10 9 -5 0 45.70 12.90 9 -5 0 51.69 8.10 -9 5 0 33.80 9.60 -9 5 0 45.30 12.70 -9 5 0 42.30 9.20 8 -5 0 132.89 12.90 8 -5 0 95.29 16.00 8 -5 0 120.09 12.10 -8 5 0 90.79 16.20 -8 5 0 126.49 13.80 -8 5 0 109.79 14.10 7 -5 0 66.39 8.00 7 -5 0 38.00 10.00 7 -5 0 53.49 7.70 -7 5 0 54.89 11.60 -7 5 0 40.60 8.70 -7 5 0 66.29 9.30 6 -5 0 84.09 12.30 6 -5 0 73.39 8.50 6 -5 0 87.89 9.30 -6 5 0 80.29 9.90 -6 5 0 61.99 11.60 -6 5 0 74.89 10.00 5 -5 0 34.60 3.10 5 -5 0 50.49 8.70 5 -5 0 52.39 6.30 5 -5 0 51.99 6.40 -5 5 0 46.40 7.00 -5 5 0 53.09 7.30 -5 5 0 45.20 8.50 4 -5 0 83.89 7.90 4 -5 0 74.79 5.30 4 -5 0 79.49 8.10 4 -5 0 53.39 9.00 4 -5 0 55.09 7.10 -4 5 0 81.39 10.50 -4 5 0 70.69 8.30 -4 5 0 68.59 7.90 3 -5 0 451.35 30.60 3 -5 0 403.06 29.30 3 -5 0 392.06 28.90 3 -5 0 390.56 28.10 -3 5 0 419.56 30.70 -3 5 0 492.65 30.70 -3 5 0 409.16 29.30 -3 5 0 411.26 28.90 2 -5 0 10.70 2.60 2 -5 0 10.20 3.50 2 -5 0 15.90 3.80 2 -5 0 9.10 3.10 2 -5 0 12.30 3.40 -2 5 0 11.80 1.30 -2 5 0 9.20 2.90 -2 5 0 12.60 3.50 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0 149.19 11.40 3 5 0 140.89 11.00 3 5 0 144.99 10.40 3 5 0 185.78 13.00 3 5 0 147.09 11.60 3 5 0 148.59 10.60 -4 -5 0 115.49 11.30 -4 -5 0 129.19 13.00 -4 -5 0 114.09 12.80 -4 -5 0 124.09 12.40 -4 -5 0 112.09 9.50 4 5 0 110.69 8.10 4 5 0 122.59 8.30 4 5 0 110.69 8.90 4 5 0 116.59 9.80 4 5 0 100.39 10.50 -5 -5 0 -0.20 4.30 -5 -5 0 1.60 2.80 -5 -5 0 5.50 4.50 -5 -5 0 3.00 4.30 5 5 0 2.80 1.50 5 5 0 2.40 2.10 5 5 0 4.10 1.20 5 5 0 -1.60 3.20 5 5 0 -0.60 2.50 5 5 0 -1.00 2.30 -6 -5 0 5.50 4.80 -6 -5 0 8.60 5.60 -6 -5 0 6.00 6.00 -6 -5 0 10.70 4.70 6 5 0 12.20 2.40 6 5 0 13.50 4.10 6 5 0 3.70 4.70 6 5 0 9.50 3.10 -7 -5 0 51.39 8.70 -7 -5 0 36.30 9.70 -7 -5 0 63.19 8.50 -7 -5 0 38.40 9.40 7 5 0 56.99 7.40 7 5 0 32.30 8.40 7 5 0 51.79 6.30 -8 -5 0 17.40 8.10 -8 -5 0 20.20 6.70 -8 -5 0 19.30 8.90 -8 -5 0 15.60 6.50 8 5 0 7.70 6.90 8 5 0 12.30 5.00 8 5 0 10.90 3.70 -9 -5 0 5.10 6.30 -9 -5 0 3.00 7.10 -9 -5 0 -2.60 4.30 9 5 0 2.30 5.10 9 5 0 5.10 3.70 9 5 0 3.70 6.60 -10 -5 0 42.90 9.40 -10 -5 0 28.30 10.50 -10 -5 0 58.19 10.70 10 5 0 33.40 11.00 10 5 0 42.80 6.60 10 5 0 63.09 9.40 -11 -5 0 9.10 6.90 -11 -5 0 8.10 8.90 -11 -5 0 -0.50 6.60 11 5 0 5.30 5.90 11 5 0 4.50 8.90 11 5 0 1.60 4.00 12 5 0 1.90 3.70 12 5 0 -1.30 9.60 -12 6 0 0.20 10.00 11 -6 0 0.60 6.90 11 -6 0 2.00 5.40 11 -6 0 -9.90 9.70 -11 6 0 -0.70 7.70 -11 6 0 5.90 8.00 -11 6 0 6.00 10.10 10 -6 0 22.40 12.70 10 -6 0 43.70 8.40 10 -6 0 40.10 8.90 -10 6 0 32.90 12.70 -10 6 0 23.40 8.70 -10 6 0 37.80 9.60 9 -6 0 11.60 8.90 9 -6 0 9.70 5.90 9 -6 0 4.70 4.70 -9 6 0 9.10 7.60 -9 6 0 18.50 7.40 -9 6 0 8.90 8.60 8 -6 0 55.19 13.20 8 -6 0 80.19 9.80 8 -6 0 73.39 9.80 -8 6 0 93.59 12.20 -8 6 0 90.69 15.70 -8 6 0 57.19 10.40 7 -6 0 15.40 4.90 7 -6 0 19.00 5.30 7 -6 0 1.30 6.10 -7 6 0 23.10 6.40 -7 6 0 9.00 5.60 -7 6 0 14.00 7.40 6 -6 0 27.50 8.50 6 -6 0 56.89 7.40 6 -6 0 40.30 6.50 -6 6 0 35.70 7.10 -6 6 0 39.80 9.70 -6 6 0 47.30 7.80 5 -6 0 255.37 18.80 5 -6 0 222.28 18.10 5 -6 0 234.68 20.70 5 -6 0 234.38 18.50 -5 6 0 258.77 19.00 -5 6 0 213.08 20.70 -5 6 0 261.27 19.30 4 -6 0 20.90 4.60 4 -6 0 30.00 6.60 4 -6 0 32.80 5.40 4 -6 0 22.80 3.20 -4 6 0 18.10 4.80 -4 6 0 20.90 5.80 -4 6 0 26.40 4.80 3 -6 0 168.48 15.50 3 -6 0 177.98 14.40 3 -6 0 191.98 13.70 3 -6 0 206.78 15.10 -3 6 0 185.88 15.90 -3 6 0 199.78 14.30 -3 6 0 184.38 13.40 -3 6 0 194.28 14.90 -3 6 0 171.38 15.20 2 -6 0 496.15 35.30 2 -6 0 515.15 36.20 2 -6 0 514.95 34.50 2 -6 0 520.65 36.10 2 -6 0 507.75 35.70 -2 6 0 527.05 33.80 -2 6 0 502.15 34.90 -2 6 0 536.25 36.60 -2 6 0 490.15 34.20 -2 6 0 516.35 36.10 -2 6 0 558.24 34.80 -2 6 0 560.24 35.70 1 -6 0 197.88 14.40 1 -6 0 151.58 13.60 1 -6 0 171.98 14.30 1 -6 0 170.08 13.90 1 -6 0 176.08 13.00 -1 6 0 163.18 13.60 -1 6 0 196.88 13.20 -1 6 0 189.18 12.80 -1 6 0 181.68 13.90 -1 6 0 190.78 13.50 0 -6 0 62.49 6.20 0 -6 0 72.29 8.10 0 -6 0 44.80 6.20 0 -6 0 55.49 7.10 0 6 0 40.80 5.50 0 6 0 57.99 6.40 0 6 0 59.89 5.70 0 6 0 49.00 4.40 0 6 0 58.89 5.40 0 6 0 47.80 5.30 -1 -6 0 68.09 7.00 -1 -6 0 79.99 8.70 -1 -6 0 87.09 8.70 -1 -6 0 97.09 10.30 -1 -6 0 106.09 10.00 1 6 0 66.79 6.80 1 6 0 78.79 7.10 1 6 0 76.49 6.70 1 6 0 103.19 7.90 -2 -6 0 124.09 11.00 -2 -6 0 128.39 11.60 -2 -6 0 121.79 9.40 -2 -6 0 119.69 11.10 2 6 0 115.69 9.90 2 6 0 88.19 9.60 2 6 0 108.39 9.50 2 6 0 124.19 8.60 2 6 0 125.19 9.20 2 6 0 130.59 10.00 -3 -6 0 20.40 4.50 -3 -6 0 19.20 5.30 -3 -6 0 23.70 5.70 -3 -6 0 26.20 6.10 -3 -6 0 16.30 3.70 3 6 0 33.40 4.90 3 6 0 22.30 4.10 3 6 0 22.60 2.80 3 6 0 50.99 6.70 3 6 0 20.10 3.40 -4 -6 0 22.70 6.10 -4 -6 0 34.20 4.90 -4 -6 0 31.50 6.50 -4 -6 0 25.10 5.80 -4 -6 0 34.40 6.90 4 6 0 20.30 5.50 4 6 0 31.60 3.30 4 6 0 24.50 5.20 4 6 0 30.00 4.10 4 6 0 29.10 4.90 4 6 0 31.90 3.50 -5 -6 0 12.90 5.50 -5 -6 0 20.10 6.60 -5 -6 0 6.70 3.90 -5 -6 0 15.00 5.70 5 6 0 34.40 7.10 5 6 0 11.50 3.90 5 6 0 25.00 5.70 5 6 0 13.40 3.40 5 6 0 16.20 2.30 -6 -6 0 387.86 29.80 -6 -6 0 367.16 29.90 -6 -6 0 355.66 30.00 -6 -6 0 396.96 27.40 6 6 0 424.76 26.50 6 6 0 352.36 27.00 6 6 0 338.67 29.10 -7 -6 0 6.70 5.70 -7 -6 0 0.40 6.80 -7 -6 0 1.30 4.20 -7 -6 0 0.90 6.20 7 6 0 0.10 4.10 7 6 0 2.70 2.70 7 6 0 1.00 4.60 -8 -6 0 21.50 8.90 -8 -6 0 31.50 6.70 -8 -6 0 19.70 6.90 8 6 0 16.80 5.50 8 6 0 21.60 4.90 8 6 0 17.70 7.70 -9 -6 0 114.59 17.20 -9 -6 0 106.39 14.30 -9 -6 0 128.99 14.20 9 6 0 127.19 11.40 9 6 0 83.79 15.30 9 6 0 129.29 13.40 -10 -6 0 3.20 7.80 -10 -6 0 5.60 5.90 -10 -6 0 -2.70 7.10 10 6 0 7.70 8.20 10 6 0 14.00 6.00 10 6 0 10.00 4.10 -11 -6 0 10.70 9.70 -11 -6 0 5.30 6.80 11 6 0 9.60 9.30 11 6 0 11.20 4.40 11 6 0 13.90 6.60 11 -7 0 97.29 13.60 11 -7 0 86.09 12.30 -11 7 0 111.09 20.70 -11 7 0 72.09 14.80 -11 7 0 83.99 14.70 10 -7 0 5.20 10.00 10 -7 0 7.80 6.10 10 -7 0 10.50 6.00 -10 7 0 7.00 9.50 -10 7 0 5.40 7.50 -10 7 0 -1.20 7.10 9 -7 0 8.30 9.40 9 -7 0 13.60 5.80 9 -7 0 6.50 6.00 -9 7 0 9.40 9.10 -9 7 0 4.70 6.70 -9 7 0 2.90 6.60 8 -7 0 5.20 4.80 8 -7 0 7.10 5.80 8 -7 0 11.20 5.90 8 -7 0 9.70 8.40 -8 7 0 8.10 7.60 -8 7 0 6.00 6.10 -8 7 0 0.60 5.90 7 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25.60 7.70 -1 10 0 28.00 5.70 -1 10 0 21.80 5.10 -1 10 0 18.80 3.80 -1 10 0 21.50 5.00 0 -10 0 15.20 5.20 0 -10 0 15.40 6.70 0 -10 0 13.10 6.50 0 -10 0 12.20 5.50 0 10 0 8.70 3.50 0 10 0 9.50 4.00 0 10 0 16.10 3.20 0 10 0 8.20 3.90 -1 -10 0 205.48 17.90 -1 -10 0 182.48 18.40 -1 -10 0 206.68 19.60 -1 -10 0 262.57 20.70 1 10 0 209.88 15.60 1 10 0 236.28 17.10 1 10 0 224.28 16.60 1 10 0 201.58 16.30 -2 -10 0 23.20 7.80 -2 -10 0 14.40 7.30 -2 -10 0 25.00 6.90 2 10 0 21.10 4.70 2 10 0 29.70 4.50 2 10 0 19.50 4.30 2 10 0 33.90 6.20 2 10 0 22.70 4.00 -3 -10 0 -3.50 6.00 -3 -10 0 -1.50 4.90 -3 -10 0 6.50 4.10 -3 -10 0 3.90 6.30 3 10 0 5.00 2.40 3 10 0 9.90 4.70 3 10 0 4.90 3.20 3 10 0 0.50 3.00 -4 -10 0 111.79 10.20 -4 -10 0 97.19 14.10 -4 -10 0 111.29 15.10 -4 -10 0 94.89 13.20 4 10 0 95.09 10.00 4 10 0 88.19 10.10 4 10 0 120.49 12.10 -5 -10 0 38.00 9.80 -5 -10 0 45.20 10.70 -5 -10 0 21.00 8.80 5 10 0 34.20 7.00 5 10 0 42.60 7.50 5 10 0 20.90 5.20 -6 -10 0 29.80 9.10 -6 -10 0 21.90 9.90 6 10 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216.48 15.00 -4 -4 3 229.88 17.30 -4 -4 3 199.58 17.30 -4 -4 3 222.38 15.10 -4 -4 3 225.68 17.70 -4 -4 3 226.38 16.80 3 4 -3 793.02 52.09 3 4 -3 847.22 51.59 3 4 -3 779.92 51.39 3 4 -3 785.72 53.09 3 4 -3 774.02 52.79 -3 -4 3 792.62 53.29 -3 -4 3 809.82 53.49 -3 -4 3 787.32 51.59 -3 -4 3 773.22 52.99 -3 -4 3 790.32 52.79 -3 -4 3 787.42 51.49 2 4 -3 605.84 37.80 2 4 -3 644.04 36.90 2 4 -3 524.15 36.50 2 4 -3 513.95 36.20 2 4 -3 539.15 36.80 2 4 -3 529.75 36.00 -2 -4 3 529.85 36.40 -2 -4 3 599.04 36.60 -2 -4 3 540.85 37.60 -2 -4 3 499.65 37.00 -2 -4 3 549.05 37.60 1 4 -3 575.54 38.40 1 4 -3 724.93 41.60 1 4 -3 615.54 39.10 1 4 -3 589.74 38.70 1 4 -3 621.34 38.00 1 4 -3 595.64 39.20 1 4 -3 555.44 37.90 1 4 -3 555.94 38.30 -1 -4 3 588.64 37.70 -1 -4 3 557.34 38.70 -1 -4 3 584.54 39.00 -1 -4 3 579.34 37.70 -1 -4 3 574.14 39.30 -1 -4 3 579.74 39.30 -1 -4 3 566.14 39.20 -1 -4 3 557.04 38.40 0 4 -3 295.97 20.00 0 4 -3 290.57 19.70 0 4 -3 273.57 18.80 0 4 -3 283.07 18.70 0 4 -3 288.17 19.50 0 4 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79.99 -4 4 -3 38.10 5.10 -4 4 -3 33.80 5.30 -4 4 -3 29.40 6.30 -4 4 -3 31.10 5.40 4 -4 3 38.10 4.50 4 -4 3 32.70 6.90 4 -4 3 30.00 4.50 4 -4 3 43.10 5.00 -5 4 -3 229.28 17.50 -5 4 -3 233.88 17.50 -5 4 -3 234.78 18.40 -5 4 -3 203.28 19.70 5 -4 3 246.38 16.80 5 -4 3 221.48 19.50 -6 4 -3 320.47 26.40 -6 4 -3 296.27 22.70 -6 4 -3 293.27 23.60 6 -4 3 307.17 21.90 6 -4 3 287.07 25.20 -7 4 -3 115.69 16.60 -7 4 -3 113.39 13.80 -7 4 -3 117.69 12.50 7 -4 3 110.09 15.40 7 -4 3 107.39 11.00 -8 4 -3 0.70 4.80 -8 4 -3 6.40 7.50 -8 4 -3 7.80 5.80 8 -4 3 -4.10 3.50 8 -4 3 -1.10 6.40 -9 4 -3 15.30 9.60 -9 4 -3 10.40 7.20 -9 4 -3 10.90 6.70 9 -4 3 13.00 5.40 9 -4 3 10.50 8.40 -10 4 -3 121.29 16.30 -10 4 -3 123.79 14.30 -10 4 -3 126.69 20.40 10 -4 3 99.29 12.20 10 -4 3 85.19 17.50 -11 4 -3 12.00 9.20 -11 4 -3 14.10 11.30 -11 4 -3 18.00 8.30 11 -4 3 20.90 6.90 11 -4 3 1.90 9.60 -12 4 -3 6.70 8.00 -12 4 -3 4.70 12.10 -12 4 -3 11.20 8.20 -12 4 -3 14.80 10.50 12 -4 3 4.50 11.20 12 -4 3 7.80 6.40 12 3 -3 14.90 11.50 12 3 -3 5.70 6.50 -12 -3 3 17.40 9.30 -12 -3 3 2.90 8.80 11 3 -3 10.50 9.90 11 3 -3 -1.50 5.30 11 3 -3 -3.40 3.30 -11 -3 3 11.40 7.90 -11 -3 3 5.80 9.40 10 3 -3 46.00 12.50 10 3 -3 23.50 5.00 10 3 -3 24.90 6.90 -10 -3 3 38.10 9.60 -10 -3 3 31.20 9.20 -10 -3 3 25.00 7.00 -10 -3 3 27.00 11.70 9 3 -3 29.00 6.80 9 3 -3 37.80 5.30 9 3 -3 21.30 8.70 -9 -3 3 44.40 8.10 -9 -3 3 35.90 7.30 -9 -3 3 39.20 11.20 -9 -3 3 18.20 7.90 -9 -3 3 29.70 8.80 8 3 -3 60.19 8.10 8 3 -3 65.19 12.00 8 3 -3 49.50 5.90 -8 -3 3 55.99 10.00 -8 -3 3 50.59 8.30 -8 -3 3 59.59 7.90 -8 -3 3 60.99 12.60 -8 -3 3 70.69 11.70 7 3 -3 28.20 7.80 7 3 -3 40.90 6.10 7 3 -3 49.70 5.10 -7 -3 3 45.60 8.60 -7 -3 3 28.30 8.80 -7 -3 3 30.00 5.80 -7 -3 3 48.70 4.20 -7 -3 3 48.50 7.50 -7 -3 3 37.30 8.10 6 3 -3 32.40 6.90 6 3 -3 9.10 3.50 6 3 -3 12.00 2.50 -6 -3 3 18.90 5.60 -6 -3 3 13.20 5.40 -6 -3 3 15.90 6.50 -6 -3 3 19.80 4.10 -6 -3 3 9.70 4.70 -6 -3 3 18.60 2.50 5 3 -3 45.80 4.50 5 3 -3 58.39 8.10 5 3 -3 57.89 8.40 5 3 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3 -4 173.68 13.10 -9 -3 4 196.58 19.60 -9 -3 4 163.08 15.20 -9 -3 4 161.68 20.00 -9 -3 4 147.59 18.40 8 3 -4 152.38 11.40 8 3 -4 116.39 17.00 8 3 -4 148.69 13.20 -8 -3 4 132.89 15.80 -8 -3 4 149.39 13.30 -8 -3 4 144.99 17.60 -8 -3 4 154.68 17.00 7 3 -4 104.79 10.10 7 3 -4 89.69 13.90 7 3 -4 108.79 8.60 -7 -3 4 145.39 14.30 -7 -3 4 99.49 12.90 -7 -3 4 104.79 14.90 -7 -3 4 107.09 11.00 -7 -3 4 116.19 12.30 -7 -3 4 113.49 8.50 6 3 -4 134.29 14.30 6 3 -4 138.39 10.20 6 3 -4 130.09 11.40 -6 -3 4 137.69 12.50 -6 -3 4 141.49 14.20 -6 -3 4 142.99 10.30 -6 -3 4 144.09 14.90 -6 -3 4 164.78 14.00 -6 -3 4 125.19 11.50 5 3 -4 23.00 5.70 5 3 -4 27.20 3.00 5 3 -4 25.20 6.10 5 3 -4 23.20 4.00 -5 -3 4 26.70 3.40 -5 -3 4 25.50 6.30 -5 -3 4 23.70 5.80 -5 -3 4 21.70 4.80 -5 -3 4 26.00 4.70 -5 -3 4 22.20 4.80 4 3 -4 260.77 19.50 4 3 -4 253.47 17.40 4 3 -4 239.08 19.00 4 3 -4 236.08 16.30 -4 -3 4 252.97 19.60 -4 -3 4 252.47 18.90 -4 -3 4 250.07 18.50 -4 -3 4 225.68 18.30 -4 -3 4 237.58 16.30 -4 -3 4 241.68 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7.40 -8 13 -5 6.40 7.90 -8 13 -5 1.60 7.40 8 -13 5 6.70 7.50 8 12 -5 1.30 5.00 -8 -12 5 1.90 9.10 -8 -12 5 -4.20 8.70 7 12 -5 5.00 4.90 -7 -12 5 7.50 8.40 -7 -12 5 -7.70 5.40 -7 -12 5 2.00 7.90 6 12 -5 6.40 3.90 6 12 -5 17.20 5.90 -6 -12 5 15.50 6.80 -6 -12 5 17.40 8.80 -6 -12 5 16.30 9.20 5 12 -5 13.50 5.50 5 12 -5 19.80 4.50 -5 -12 5 21.40 6.90 -5 -12 5 14.30 8.70 -5 -12 5 11.90 8.30 4 12 -5 49.00 7.50 4 12 -5 72.79 7.80 4 12 -5 60.49 8.70 -4 -12 5 77.09 11.00 -4 -12 5 49.70 10.70 -4 -12 5 44.00 10.90 3 12 -5 29.20 5.30 3 12 -5 41.10 7.10 3 12 -5 37.90 6.20 -3 -12 5 32.80 8.90 -3 -12 5 38.50 8.20 -3 -12 5 37.30 9.70 -3 -12 5 35.30 9.70 2 12 -5 1.50 3.60 2 12 -5 6.20 4.80 2 12 -5 9.60 4.30 2 12 -5 8.40 4.30 2 12 -5 3.80 3.80 -2 -12 5 1.40 5.10 -2 -12 5 0.20 5.80 -2 -12 5 -1.90 5.40 -2 -12 5 0.60 7.30 -2 -12 5 -0.50 5.80 1 12 -5 39.50 6.30 1 12 -5 31.70 6.30 1 12 -5 32.90 6.60 1 12 -5 40.10 7.50 1 12 -5 37.20 6.60 -1 -12 5 35.80 8.60 -1 -12 5 34.30 8.30 -1 -12 5 33.60 9.30 -1 -12 5 33.20 8.80 0 12 -5 87.09 10.00 0 12 -5 79.19 9.40 0 12 -5 76.69 9.80 0 12 -5 63.99 8.80 0 -12 5 62.79 10.50 0 -12 5 67.39 11.60 0 -12 5 63.69 10.90 -1 12 -5 20.10 5.70 -1 12 -5 17.40 4.70 -1 12 -5 17.60 5.50 1 -12 5 17.60 7.10 1 -12 5 19.50 7.90 1 -12 5 11.50 6.70 -2 12 -5 131.59 11.20 -2 12 -5 158.98 15.30 -2 12 -5 148.99 15.30 2 -12 5 163.68 17.50 2 -12 5 161.18 16.80 2 -12 5 139.59 14.70 -3 12 -5 6.10 5.50 -3 12 -5 -0.30 4.40 -3 12 -5 5.00 3.60 3 -12 5 6.60 6.30 3 -12 5 5.20 6.50 -4 12 -5 2.70 5.30 -4 12 -5 3.10 4.90 -4 12 -5 0.90 4.00 4 -12 5 -2.40 5.10 4 -12 5 -1.60 6.30 -5 12 -5 71.69 11.70 -5 12 -5 83.59 12.00 -5 12 -5 70.89 10.60 5 -12 5 79.39 11.90 5 -12 5 91.39 12.50 -6 12 -5 26.90 8.00 -6 12 -5 16.30 7.20 -6 12 -5 1.20 5.70 6 -12 5 13.00 7.30 6 -12 5 21.60 8.10 -7 12 -5 4.50 6.60 -7 12 -5 -7.30 5.50 -7 12 -5 4.90 6.40 7 -12 5 2.40 6.60 -8 12 -5 1.90 7.40 -8 12 -5 -7.40 5.20 -8 12 -5 9.10 7.30 8 -12 5 -2.10 6.60 -9 12 -5 -8.10 7.30 9 -12 5 7.30 9.10 9 11 -5 -7.50 4.30 9 11 -5 6.80 6.10 -9 -11 5 -1.10 8.20 -9 -11 5 2.30 7.20 8 11 -5 4.30 5.00 8 11 -5 -3.50 4.90 -8 -11 5 8.90 7.00 -8 -11 5 -1.00 7.40 -8 -11 5 2.00 8.30 7 11 -5 6.60 5.40 7 11 -5 3.80 3.80 7 11 -5 -1.20 4.40 -7 -11 5 6.30 6.80 -7 -11 5 8.20 7.20 -7 -11 5 6.60 7.50 6 11 -5 18.90 4.40 6 11 -5 12.40 4.60 6 11 -5 20.70 6.10 -6 -11 5 25.60 9.80 -6 -11 5 12.70 7.00 -6 -11 5 34.00 9.60 5 11 -5 59.89 7.10 5 11 -5 75.59 8.00 5 11 -5 88.09 10.00 -5 -11 5 100.79 14.70 -5 -11 5 79.29 12.40 -5 -11 5 78.69 10.90 4 11 -5 12.40 4.50 4 11 -5 1.40 3.10 4 11 -5 6.30 3.20 -4 -11 5 13.70 6.40 -4 -11 5 17.40 7.30 -4 -11 5 4.60 6.80 3 11 -5 29.10 5.90 3 11 -5 27.20 5.30 3 11 -5 34.20 5.30 -3 -11 5 31.50 6.20 -3 -11 5 17.90 7.70 -3 -11 5 30.10 7.10 -3 -11 5 46.20 9.40 -3 -11 5 28.20 8.90 2 11 -5 30.30 5.90 2 11 -5 37.20 5.90 2 11 -5 24.40 5.00 2 11 -5 34.40 6.10 -2 -11 5 26.30 7.70 -2 -11 5 33.20 7.40 -2 -11 5 40.90 8.90 -2 -11 5 39.00 6.70 -2 -11 5 44.40 8.50 -2 -11 5 41.90 9.10 1 11 -5 0.60 3.30 1 11 -5 2.20 4.10 1 11 -5 -5.30 2.40 1 11 -5 1.00 3.60 1 11 -5 1.30 3.10 -1 -11 5 -2.00 4.20 -1 -11 5 5.60 7.10 -1 -11 5 3.90 5.50 -1 -11 5 1.60 5.40 -1 -11 5 -1.10 5.20 0 11 -5 31.60 6.00 0 11 -5 26.70 5.90 0 11 -5 21.20 5.00 0 -11 5 34.80 7.80 0 -11 5 35.00 8.30 0 -11 5 33.00 7.70 -1 11 -5 41.80 7.50 -1 11 -5 49.10 6.90 -1 11 -5 44.60 7.00 1 -11 5 38.60 8.70 1 -11 5 43.30 8.40 1 -11 5 42.90 8.50 -2 11 -5 3.40 3.30 -2 11 -5 3.70 4.40 -2 11 -5 3.40 3.90 -2 11 -5 6.30 2.70 2 -11 5 3.90 5.70 2 -11 5 -2.10 4.80 2 -11 5 7.00 5.50 -3 11 -5 273.47 21.10 -3 11 -5 257.97 21.50 -3 11 -5 274.47 21.50 -3 11 -5 242.48 20.60 3 -11 5 286.37 22.40 3 -11 5 257.27 22.40 -4 11 -5 74.19 10.50 -4 11 -5 66.09 9.80 -4 11 -5 66.79 10.30 4 -11 5 71.99 10.60 4 -11 5 70.49 10.60 -5 11 -5 64.89 11.10 -5 11 -5 63.59 10.00 -5 11 -5 82.49 11.00 5 -11 5 58.59 10.20 5 -11 5 61.79 10.10 -6 11 -5 46.90 9.30 -6 11 -5 44.40 9.30 -6 11 -5 72.19 12.70 6 -11 5 53.99 9.70 6 -11 5 51.69 9.60 -7 11 -5 -3.10 5.60 -7 11 -5 -2.90 6.20 -7 11 -5 1.80 6.10 7 -11 5 5.90 6.00 -8 11 -5 -3.90 6.00 -8 11 -5 7.10 6.80 -8 11 -5 -1.20 7.10 8 -11 5 1.40 5.90 -9 11 -5 10.20 9.70 -9 11 -5 18.90 8.50 -9 11 -5 -3.10 6.70 9 -11 5 3.00 6.80 10 10 -5 -1.10 6.60 9 10 -5 34.80 7.40 9 10 -5 6.50 7.30 -9 -10 5 8.90 8.00 -9 -10 5 16.50 9.60 -9 -10 5 27.70 9.90 8 10 -5 14.90 7.10 8 10 -5 20.50 6.00 -8 -10 5 32.30 8.60 -8 -10 5 21.30 9.60 -8 -10 5 41.10 11.20 7 10 -5 13.30 6.00 7 10 -5 15.40 5.30 7 10 -5 10.60 3.70 -7 -10 5 11.40 6.40 -7 -10 5 20.10 8.30 -7 -10 5 18.50 8.30 6 10 -5 73.49 7.50 6 10 -5 76.19 9.20 6 10 -5 50.39 8.60 -6 -10 5 55.89 12.00 -6 -10 5 74.09 12.40 -6 -10 5 74.49 10.30 5 10 -5 16.80 4.30 5 10 -5 18.20 5.40 5 10 -5 9.10 3.40 -5 -10 5 15.80 6.80 -5 -10 5 9.30 4.00 -5 -10 5 8.50 6.80 -5 -10 5 20.60 6.50 4 10 -5 119.69 11.60 4 10 -5 119.89 10.20 -4 -10 5 100.79 13.70 -4 -10 5 135.69 13.70 -4 -10 5 109.99 11.20 -4 -10 5 128.09 15.50 3 10 -5 53.09 6.30 3 10 -5 60.09 7.00 3 10 -5 49.80 7.20 -3 -10 5 79.99 9.60 -3 -10 5 56.89 9.70 -3 -10 5 38.50 9.20 -3 -10 5 53.39 7.30 -3 -10 5 47.40 10.20 2 10 -5 6.20 3.70 2 10 -5 5.90 3.50 2 10 -5 6.30 3.20 -2 -10 5 5.60 6.10 -2 -10 5 7.30 6.00 -2 -10 5 8.30 4.70 -2 -10 5 2.40 4.40 -2 -10 5 5.60 5.20 -2 -10 5 -3.80 4.90 1 10 -5 21.20 5.30 1 10 -5 22.50 4.80 1 10 -5 24.00 4.90 1 10 -5 24.00 4.40 1 10 -5 29.00 5.40 -1 -10 5 13.90 6.70 -1 -10 5 25.90 6.90 -1 -10 5 10.40 6.00 -1 -10 5 26.80 7.40 -1 -10 5 36.90 6.80 -1 -10 5 18.20 5.20 0 10 -5 52.89 7.00 0 10 -5 74.59 8.50 0 10 -5 54.09 7.40 0 -10 5 70.69 9.70 0 -10 5 53.99 7.90 0 -10 5 50.69 8.60 0 -10 5 44.30 8.90 -1 10 -5 6.80 3.70 -1 10 -5 0.70 3.50 -1 10 -5 1.90 1.40 -1 10 -5 4.00 1.60 -1 10 -5 4.30 3.10 1 -10 5 5.80 5.40 1 -10 5 7.00 5.10 1 -10 5 7.20 4.70 1 -10 5 -1.40 5.00 -2 10 -5 32.00 5.70 -2 10 -5 21.40 5.40 -2 10 -5 23.50 4.70 -2 10 -5 33.40 6.10 -2 10 -5 25.00 4.60 2 -10 5 19.30 6.20 2 -10 5 12.50 6.30 2 -10 5 39.50 7.00 -3 10 -5 113.79 9.80 -3 10 -5 99.59 11.80 -3 10 -5 102.09 11.90 -3 10 -5 105.69 11.10 3 -10 5 124.49 13.20 3 -10 5 110.39 12.60 -4 10 -5 0.50 2.80 -4 10 -5 -4.40 3.90 -4 10 -5 1.40 3.80 -4 10 -5 5.30 4.50 4 -10 5 4.00 5.20 4 -10 5 3.40 5.10 -5 10 -5 111.89 13.90 -5 10 -5 120.19 13.80 -5 10 -5 135.89 14.40 5 -10 5 131.89 14.00 5 -10 5 109.19 13.00 -6 10 -5 127.59 15.20 -6 10 -5 132.79 16.10 -6 10 -5 135.19 15.20 6 -10 5 120.79 13.90 6 -10 5 133.69 14.50 -7 10 -5 38.00 10.50 -7 10 -5 21.10 7.80 -7 10 -5 32.20 8.20 7 -10 5 21.30 6.80 7 -10 5 38.40 7.90 -8 10 -5 92.19 16.50 -8 10 -5 76.09 12.90 -8 10 -5 79.79 12.50 8 -10 5 74.09 11.30 -9 10 -5 -7.60 5.90 -9 10 -5 0.20 6.60 -9 10 -5 1.70 7.90 9 -10 5 -3.20 5.50 -10 10 -5 2.10 7.70 -10 10 -5 -1.60 8.10 -10 10 -5 -4.30 6.70 10 -10 5 6.10 6.80 10 9 -5 -1.80 4.70 10 9 -5 -7.00 6.20 -10 -9 5 2.20 7.10 -10 -9 5 11.30 9.00 -10 -9 5 -7.80 6.00 9 9 -5 -2.20 6.00 9 9 -5 4.40 5.10 -9 -9 5 5.60 7.90 -9 -9 5 4.30 6.00 -9 -9 5 -1.90 6.10 8 9 -5 2.00 5.50 8 9 -5 6.10 4.70 8 9 -5 1.60 3.20 -8 -9 5 -5.60 6.40 -8 -9 5 9.00 6.30 -8 -9 5 5.20 6.50 7 9 -5 2.10 4.00 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112.39 12.70 5 -4 9 101.59 8.90 5 -4 9 99.19 8.10 5 -4 9 93.19 9.10 5 -4 9 96.09 13.40 -6 4 -9 73.99 11.00 -6 4 -9 51.69 11.70 -6 4 -9 39.60 9.30 -6 4 -9 66.49 8.80 6 -4 9 71.39 7.10 6 -4 9 86.39 12.60 6 -4 9 71.09 7.80 6 -4 9 63.59 7.20 -7 4 -9 55.29 12.90 -7 4 -9 44.60 10.10 -7 4 -9 56.39 8.60 -7 4 -9 59.49 8.40 -7 4 -9 56.19 11.30 7 -4 9 62.09 7.70 7 -4 9 64.09 7.10 7 -4 9 69.19 7.10 7 -4 9 36.10 10.70 -8 4 -9 60.79 12.20 -8 4 -9 82.09 16.00 -8 4 -9 70.09 10.00 -8 4 -9 79.59 13.10 8 -4 9 96.39 9.30 8 -4 9 53.39 12.90 8 -4 9 90.99 9.70 -9 4 -9 46.30 14.00 -9 4 -9 48.30 11.30 -9 4 -9 51.69 9.00 -9 4 -9 47.40 11.60 9 -4 9 57.59 7.80 9 -4 9 32.50 12.00 9 -4 9 38.70 7.00 -10 4 -9 -4.20 8.70 -10 4 -9 6.40 7.10 -10 4 -9 2.70 10.00 10 -4 9 2.90 4.60 10 -4 9 12.30 5.50 10 -4 9 -5.50 9.00 -11 4 -9 22.50 11.00 -11 4 -9 -2.20 10.30 11 -4 9 -12.10 8.40 11 -4 9 2.70 5.00 11 3 -9 0.00 8.00 11 3 -9 12.20 10.90 11 3 -9 17.20 6.30 -11 -3 9 7.50 6.20 -11 -3 9 0.40 7.90 -11 -3 9 12.20 9.20 10 3 -9 30.10 7.40 10 3 -9 22.40 11.10 10 3 -9 11.60 7.70 -10 -3 9 27.30 9.10 -10 -3 9 11.90 6.40 -10 -3 9 16.80 8.10 9 3 -9 95.29 11.20 9 3 -9 75.09 15.40 9 3 -9 90.79 12.50 -9 -3 9 91.59 17.00 -9 -3 9 101.39 14.40 -9 -3 9 98.19 13.00 -9 -3 9 121.69 14.20 8 3 -9 111.09 12.70 8 3 -9 96.69 16.80 8 3 -9 137.59 15.00 -8 -3 9 155.68 15.70 -8 -3 9 139.99 19.30 -8 -3 9 141.09 15.20 -8 -3 9 131.69 16.20 -8 -3 9 169.38 12.40 7 3 -9 2.10 6.10 7 3 -9 -3.30 4.70 7 3 -9 2.40 3.30 -7 -3 9 -0.40 6.60 -7 -3 9 4.00 5.30 -7 -3 9 -2.90 4.50 -7 -3 9 -2.40 3.50 -7 -3 9 4.20 4.40 6 3 -9 42.10 10.10 6 3 -9 58.79 7.20 6 3 -9 76.29 9.70 -6 -3 9 62.69 7.40 -6 -3 9 54.39 8.50 -6 -3 9 58.69 11.10 -6 -3 9 45.30 8.20 -6 -3 9 63.49 9.70 5 3 -9 26.80 6.50 5 3 -9 37.10 5.20 5 3 -9 28.20 7.80 -5 -3 9 38.70 5.50 -5 -3 9 39.30 7.10 -5 -3 9 46.20 7.10 -5 -3 9 46.80 7.70 -5 -3 9 49.20 9.60 4 3 -9 60.59 9.10 4 3 -9 37.10 4.90 4 3 -9 53.39 7.40 -4 -3 9 39.50 8.00 -4 -3 9 40.40 6.30 -4 -3 9 39.60 6.80 -4 -3 9 29.90 5.10 3 3 -9 50.19 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119.99 13.90 -3 3 -9 144.79 13.40 3 -3 9 123.39 13.10 3 -3 9 118.99 10.40 3 -3 9 136.29 9.20 3 -3 9 135.49 10.20 -4 3 -9 127.79 15.00 -4 3 -9 136.49 11.20 -4 3 -9 151.88 13.30 -4 3 -9 133.79 15.10 -4 3 -9 132.19 10.00 4 -3 9 118.99 10.50 4 -3 9 137.69 10.80 4 -3 9 139.89 10.00 4 -3 9 133.19 14.20 -5 3 -9 65.29 10.90 -5 3 -9 52.69 9.30 -5 3 -9 51.69 10.80 -5 3 -9 80.19 8.50 5 -3 9 72.89 7.40 5 -3 9 67.29 6.90 5 -3 9 65.49 11.10 5 -3 9 62.79 6.30 -6 3 -9 9.20 6.20 -6 3 -9 22.10 5.30 -6 3 -9 25.20 9.00 -6 3 -9 10.40 6.40 6 -3 9 20.40 3.90 6 -3 9 16.50 4.30 6 -3 9 19.70 8.00 6 -3 9 10.30 3.30 -7 3 -9 26.60 9.20 -7 3 -9 40.60 11.60 -7 3 -9 26.50 6.70 -7 3 -9 33.90 6.40 -7 3 -9 39.20 9.30 7 -3 9 34.80 5.50 7 -3 9 34.70 5.80 7 -3 9 26.00 9.40 7 -3 9 39.00 4.90 -8 3 -9 123.29 12.30 -8 3 -9 109.09 12.10 -8 3 -9 90.29 16.90 -8 3 -9 78.69 14.20 -8 3 -9 82.29 13.80 8 -3 9 73.29 14.60 8 -3 9 87.79 10.20 8 -3 9 112.59 10.20 -9 3 -9 14.50 10.40 -9 3 -9 17.70 9.20 -9 3 -9 31.30 10.00 -9 3 -9 18.70 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174.28 18.70 5 2 -9 19.30 5.50 5 2 -9 29.00 8.00 5 2 -9 16.50 3.60 -5 -2 9 13.20 6.90 -5 -2 9 22.50 5.90 -5 -2 9 12.80 4.40 -5 -2 9 9.30 5.10 4 2 -9 68.69 8.60 4 2 -9 49.40 5.90 4 2 -9 63.99 10.10 -4 -2 9 59.39 7.40 -4 -2 9 51.29 9.40 -4 -2 9 66.89 8.50 -4 -2 9 73.79 8.60 3 2 -9 43.70 4.70 3 2 -9 35.10 7.70 3 2 -9 41.20 3.40 3 2 -9 43.60 6.90 -3 -2 9 41.70 6.40 -3 -2 9 57.49 7.10 -3 -2 9 38.90 7.60 -3 -2 9 58.39 6.60 2 2 -9 9.10 4.10 2 2 -9 7.40 4.50 2 2 -9 6.90 2.00 -2 -2 9 8.30 1.10 -2 -2 9 7.70 4.30 -2 -2 9 5.10 2.80 1 2 -9 27.70 5.80 1 2 -9 18.70 5.50 1 2 -9 24.50 2.60 -1 -2 9 29.20 2.60 -1 -2 9 23.30 5.70 -1 -2 9 21.40 3.90 -1 -2 9 23.50 2.70 -1 -2 9 28.90 4.50 0 2 -9 8.50 1.60 0 2 -9 7.80 3.00 0 2 -9 0.70 3.60 0 2 -9 2.40 3.90 0 -2 9 3.50 2.10 0 -2 9 2.80 3.70 0 -2 9 3.50 0.60 0 -2 9 3.90 1.60 0 -2 9 2.70 2.30 0 -2 9 4.70 1.10 -1 2 -9 93.49 9.00 -1 2 -9 128.19 12.60 -1 2 -9 130.69 13.30 1 -2 9 106.09 11.10 1 -2 9 100.99 7.10 1 -2 9 99.79 8.50 1 -2 9 105.29 8.50 1 -2 9 103.39 7.90 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8.20 4.50 8 6 -14 5.50 8.00 8 6 -14 7.20 8.00 -8 -6 14 8.80 7.10 -8 -6 14 1.20 4.80 -8 -6 14 5.50 5.80 7 6 -14 4.00 7.40 7 6 -14 5.50 3.90 7 6 -14 -5.10 6.20 -7 -6 14 9.50 6.70 -7 -6 14 4.80 4.90 -7 -6 14 8.00 6.30 6 6 -14 -3.30 6.20 6 6 -14 7.90 7.90 6 6 -14 8.60 3.60 -6 -6 14 3.70 5.80 -6 -6 14 7.00 5.80 -6 -6 14 3.90 4.90 5 6 -14 81.59 12.80 5 6 -14 59.29 13.20 5 6 -14 67.99 7.50 -5 -6 14 94.39 10.40 -5 -6 14 87.79 11.50 -5 -6 14 75.69 11.10 4 6 -14 29.00 4.10 4 6 -14 50.89 9.50 4 6 -14 10.60 6.70 -4 -6 14 25.70 7.00 -4 -6 14 25.10 5.90 3 6 -14 0.20 6.00 3 6 -14 6.90 2.20 3 6 -14 0.30 5.10 -3 -6 14 2.60 7.30 -3 -6 14 8.70 4.40 -3 -6 14 5.50 4.70 2 6 -14 12.00 6.50 2 6 -14 22.80 3.30 2 6 -14 26.70 7.80 2 6 -14 23.50 6.10 -2 -6 14 17.20 5.10 -2 -6 14 32.10 6.70 -2 -6 14 15.60 6.80 1 6 -14 -0.20 5.40 1 6 -14 2.40 4.50 1 6 -14 5.90 6.00 -1 -6 14 7.50 5.90 -1 -6 14 2.00 3.90 -1 -6 14 5.20 4.50 0 6 -14 26.20 8.00 0 6 -14 24.90 6.50 0 6 -14 29.20 8.80 0 -6 14 22.30 7.10 0 -6 14 28.10 5.60 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7 -6 14 2.60 8.20 -8 6 -14 -6.30 7.50 -8 6 -14 2.80 9.10 -8 6 -14 -2.70 5.30 -8 6 -14 0.50 6.90 8 -6 14 0.70 5.80 8 -6 14 -1.80 4.40 -9 6 -14 21.00 11.40 -9 6 -14 13.50 10.30 -9 6 -14 18.50 12.30 9 -6 14 4.10 6.10 9 -6 14 18.40 6.30 10 5 -14 5.60 5.40 10 5 -14 16.70 11.00 10 5 -14 6.00 9.30 9 5 -14 1.80 9.50 9 5 -14 -0.40 4.60 9 5 -14 4.80 8.30 -9 -5 14 2.40 6.80 -9 -5 14 15.60 6.60 8 5 -14 16.30 9.80 8 5 -14 19.10 8.60 8 5 -14 8.00 4.60 -8 -5 14 18.10 6.10 -8 -5 14 12.70 6.10 -8 -5 14 14.70 7.60 7 5 -14 50.59 12.80 7 5 -14 38.10 10.60 7 5 -14 48.70 7.20 -7 -5 14 46.00 7.90 -7 -5 14 67.59 10.60 -7 -5 14 61.89 10.60 6 5 -14 68.19 11.90 6 5 -14 50.59 12.50 6 5 -14 60.49 7.30 -6 -5 14 59.59 10.10 -6 -5 14 69.19 8.80 -6 -5 14 61.79 10.30 5 5 -14 67.69 11.30 5 5 -14 50.49 6.40 5 5 -14 46.70 11.90 -5 -5 14 73.89 10.50 -5 -5 14 54.89 7.90 -5 -5 14 50.59 9.20 4 5 -14 3.50 6.60 4 5 -14 3.00 2.30 4 5 -14 4.40 6.50 -4 -5 14 3.10 4.80 -4 -5 14 2.00 6.00 -4 -5 14 12.80 4.80 3 5 -14 63.19 6.00 3 5 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9 -0.08 0.00 10 5 9 0.10 0.00 -10 6 9 0.66 0.00 9 7 9 0.36 0.00 8 8 9 -0.48 0.00 -8 9 9 -0.15 0.00 7 9 9 0.58 0.00 -7 10 9 -0.29 0.00 6 10 9 0.36 0.00 -3 12 9 0.23 0.00 -2 12 9 -0.10 0.00 -1 12 9 -0.48 0.00 1 12 9 -0.30 0.00 2 12 9 0.30 0.00 -3 -16 10 -0.15 0.00 4 -16 10 -0.03 0.00 6 -15 10 0.30 0.00 7 -14 10 0.26 0.00 8 -13 10 -0.33 0.00 9 -12 10 -0.24 0.00 10 -10 10 0.26 0.00 -11 -7 10 -0.88 0.00 11 -7 10 -0.22 0.00 11 2 10 0.66 0.00 -11 3 10 -0.26 0.00 10 4 10 0.16 0.00 -10 5 10 0.49 0.00 9 6 10 0.35 0.00 -9 7 10 0.12 0.00 -6 10 10 -0.02 0.00 5 10 10 0.21 0.00 -4 11 10 0.33 0.00 3 11 10 0.12 0.00 -3 -16 11 -0.33 0.00 3 -16 11 -0.28 0.00 -5 -15 11 0.50 0.00 7 -14 11 0.41 0.00 8 -13 11 -0.09 0.00 -9 -11 11 0.43 0.00 11 -7 11 -0.14 0.00 11 -6 11 -0.01 0.00 11 -1 11 0.24 0.00 11 0 11 0.36 0.00 -11 1 11 -0.10 0.00 -11 2 11 -0.16 0.00 10 3 11 0.13 0.00 -10 4 11 0.15 0.00 9 5 11 0.03 0.00 -9 6 11 0.05 0.00 8 7 11 -0.36 0.00 7 8 11 0.28 0.00 6 9 11 0.16 0.00 -5 10 11 0.17 0.00 4 10 11 -0.35 0.00 -2 11 11 -0.03 0.00 -1 11 11 -0.17 0.00 0 11 11 -0.20 0.00 1 11 11 -0.56 0.00 2 11 11 0.01 0.00 -3 -16 12 -0.39 0.00 3 -16 12 -0.29 0.00 -5 -15 12 0.88 0.00 5 -15 12 -0.32 0.00 -6 -14 12 -0.21 0.00 -8 -12 12 0.24 0.00 9 -11 12 0.43 0.00 10 -9 12 0.65 0.00 -11 -5 12 -1.28 0.00 11 -5 12 0.11 0.00 11 -4 12 0.17 0.00 -11 -3 12 -0.71 0.00 11 -3 12 0.13 0.00 -11 -2 12 -0.28 0.00 11 -2 12 0.03 0.00 -11 -1 12 -0.07 0.00 -11 0 12 -0.04 0.00 10 2 12 -0.01 0.00 -10 3 12 0.09 0.00 8 6 12 -0.25 0.00 7 7 12 0.21 0.00 6 8 12 -0.06 0.00 5 9 12 0.11 0.00 -3 10 12 0.60 0.00 2 10 12 -0.19 0.00 3 10 12 0.36 0.00 -2 -16 13 -0.21 0.00 2 -16 13 -0.20 0.00 5 -15 13 -0.26 0.00 -6 -14 13 -0.29 0.00 6 -14 13 -0.38 0.00 -7 -13 13 0.42 0.00 7 -13 13 0.63 0.00 8 -12 13 -0.41 0.00 -9 -10 13 0.07 0.00 -10 -8 13 0.45 0.00 10 -8 13 1.04 0.00 10 1 13 -0.14 0.00 -10 2 13 0.27 0.00 9 3 13 -0.44 0.00 -9 4 13 -0.37 0.00 8 5 13 0.08 0.00 -8 6 13 -0.25 0.00 7 6 13 0.12 0.00 -7 7 13 0.30 0.00 6 7 13 -0.32 0.00 -6 8 13 -0.24 0.00 5 8 13 0.23 0.00 -4 9 13 -0.05 0.00 3 9 13 0.32 0.00 -1 -16 14 -0.93 0.00 0 -16 14 -0.39 0.00 1 -16 14 1.17 0.00 -4 -15 14 -0.07 0.00 4 -15 14 0.02 0.00 7 -13 14 0.59 0.00 -8 -11 14 0.11 0.00 9 -10 14 0.41 0.00 -10 -7 14 0.26 0.00 10 -7 14 0.92 0.00 -10 -6 14 0.06 0.00 10 -6 14 0.71 0.00 10 -1 14 0.08 0.00 -10 0 14 -0.06 0.00 9 2 14 -0.14 0.00 -9 3 14 -0.32 0.00 8 4 14 0.28 0.00 -8 5 14 -0.22 0.00 7 5 14 -0.09 0.00 -7 6 14 0.30 0.00 -6 7 14 -0.23 0.00 5 7 14 0.43 0.00 4 8 14 -0.07 0.00 -2 9 14 -0.32 0.00 -1 9 14 0.64 0.00 0 9 14 -0.09 0.00 1 9 14 -0.32 0.00 -3 -15 15 -0.24 0.00 3 -15 15 0.08 0.00 -5 -14 15 0.57 0.00 5 -14 15 -0.35 0.00 -6 -13 15 -0.34 0.00 6 -13 15 -0.62 0.00 -7 -12 15 0.48 0.00 7 -12 15 0.81 0.00 8 -11 15 -0.92 0.00 9 -9 15 -0.23 0.00 -10 -4 15 -0.07 0.00 -10 -3 15 -0.19 0.00 -10 -2 15 -0.29 0.00 -9 1 15 0.21 0.00 9 1 15 0.22 0.00 -9 2 15 -0.03 0.00 8 3 15 0.11 0.00 -7 5 15 0.10 0.00 -6 6 15 0.02 0.00 -5 7 15 -0.07 0.00 4 7 15 -0.15 0.00 -3 8 15 0.17 0.00 -2 8 15 -0.49 0.00 -1 8 15 0.39 0.00 0 8 15 0.28 0.00 1 8 15 -0.47 0.00 2 8 15 -0.11 0.00 -2 -15 16 0.34 0.00 2 -15 16 -0.18 0.00 -4 -14 16 0.38 0.00 4 -14 16 0.46 0.00 -7 -11 16 0.17 0.00 -8 -10 16 0.36 0.00 8 -10 16 -0.63 0.00 -9 -7 16 0.13 0.00 9 -7 16 -0.52 0.00 9 -6 16 -0.41 0.00 9 -2 16 0.76 0.00 -9 -1 16 0.25 0.00 9 -1 16 0.68 0.00 -9 0 16 0.26 0.00 8 1 16 -0.15 0.00 -8 2 16 0.12 0.00 7 3 16 -0.02 0.00 -7 4 16 -0.03 0.00 -6 5 16 0.27 0.00 -5 6 16 -0.26 0.00 4 6 16 -0.15 0.00 -3 7 16 0.06 0.00 -2 7 16 -0.45 0.00 -1 7 16 -0.36 0.00 0 7 16 0.62 0.00 1 7 16 -0.71 0.00 2 7 16 0.15 0.00 0 -15 17 -0.81 0.00 -3 -14 17 -0.22 0.00 -5 -13 17 -0.26 0.00 5 -13 17 -0.27 0.00 -6 -12 17 -0.36 0.00 6 -12 17 0.07 0.00 -8 -8 17 -0.66 0.00 -9 -4 17 0.48 0.00 8 -1 17 -0.21 0.00 -8 0 17 0.06 0.00 8 0 17 -0.04 0.00 -8 1 17 0.13 0.00 7 2 17 0.31 0.00 6 3 17 0.01 0.00 -6 4 17 0.28 0.00 5 4 17 0.04 0.00 -5 5 17 -0.32 0.00 4 5 17 -0.01 0.00 -3 6 17 0.23 0.00 -2 6 17 0.06 0.00 -1 6 17 -1.07 0.00 1 6 17 -0.79 0.00 2 6 17 0.04 0.00 -2 -14 18 0.38 0.00 -1 -14 18 0.86 0.00 2 -14 18 -0.47 0.00 -4 -13 18 0.33 0.00 4 -13 18 -0.02 0.00 -5 -12 18 -0.63 0.00 -6 -11 18 -0.22 0.00 -7 -9 18 0.01 0.00 -8 -7 18 -0.83 0.00 -8 -6 18 -0.91 0.00 8 -6 18 -0.19 0.00 -8 -5 18 -0.78 0.00 -8 -4 18 -0.53 0.00 8 -4 18 -0.80 0.00 -8 -3 18 -0.27 0.00 8 -3 18 -0.68 0.00 -8 -2 18 -0.06 0.00 7 0 18 0.42 0.00 -7 1 18 0.18 0.00 6 2 18 0.07 0.00 5 3 18 -0.39 0.00 -4 4 18 -0.01 0.00 4 4 18 0.14 0.00 -3 5 18 0.27 0.00 -2 5 18 0.73 0.00 1 5 18 -0.56 0.00 2 5 18 -0.36 0.00 -3 -13 19 0.14 0.00 -2 -13 19 0.29 0.00 3 -13 19 0.32 0.00 -4 -12 19 -0.03 0.00 -5 -11 19 -0.49 0.00 -6 -10 19 -0.01 0.00 6 -10 19 0.53 0.00 -7 -8 19 0.08 0.00 -7 -7 19 0.17 0.00 -7 -2 19 -0.93 0.00 7 -2 19 -0.22 0.00 -7 -1 19 -0.50 0.00 6 0 19 -0.45 0.00 -6 1 19 -0.45 0.00 -5 2 19 0.37 0.00 -4 3 19 -0.16 0.00 3 3 19 0.42 0.00 -2 4 19 0.94 0.00 -1 4 19 -0.26 0.00 0 4 19 -0.33 0.00 1 4 19 -0.22 0.00 2 4 19 -0.62 0.00 -3 -12 20 0.42 0.00 3 -12 20 0.27 0.00 -4 -11 20 -0.31 0.00 4 -11 20 0.12 0.00 -5 -10 20 -0.06 0.00 5 -10 20 -0.17 0.00 -6 -8 20 -0.01 0.00 6 -8 20 0.58 0.00 -6 -7 20 -0.12 0.00 6 -3 20 0.29 0.00 -6 -2 20 -0.45 0.00 -5 0 20 0.03 0.00 5 0 20 -1.03 0.00 -4 1 20 0.05 0.00 4 1 20 0.46 0.00 -3 2 20 -0.42 0.00 3 2 20 0.09 0.00 -1 3 20 0.38 0.00 0 3 20 -0.31 0.00 -2 -11 21 0.16 0.00 2 -11 21 -0.19 0.00 -3 -10 21 -0.13 0.00 -4 -9 21 -0.13 0.00 -5 -8 21 0.05 0.00 -5 -7 21 -0.24 0.00 5 -7 21 -0.40 0.00 -5 -6 21 -0.54 0.00 -5 -4 21 -0.60 0.00 5 -4 21 -0.35 0.00 -5 -3 21 -0.45 0.00 5 -3 21 -0.11 0.00 -5 -2 21 -0.33 0.00 -4 -1 21 0.10 0.00 4 -1 21 0.47 0.00 -3 0 21 -0.46 0.00 3 0 21 -0.11 0.00 -2 1 21 0.22 0.00 -1 1 21 0.12 0.00 0 1 21 -0.17 0.00 1 1 21 0.24 0.00 -1 -10 22 0.98 0.00 0 -10 22 -0.56 0.00 1 -10 22 0.06 0.00 -2 -9 22 0.56 0.00 2 -9 22 -0.64 0.00 -3 -8 22 -0.39 0.00 3 -8 22 -0.75 0.00 -4 -7 22 -0.32 0.00 -4 -6 22 -0.45 0.00 -4 -5 22 -0.45 0.00 -4 -4 22 -0.32 0.00 3 -4 22 -0.11 0.00 -3 -3 22 -0.34 0.00 3 -3 22 -0.16 0.00 -3 -2 22 -0.42 0.00 -2 -2 22 0.15 0.00 2 -2 22 0.84 0.00 -2 -1 22 0.25 0.00 -1 -1 22 0.00 0.00 0 -1 22 -0.59 0.00 1 -1 22 0.19 0.00 -1 -7 23 0.28 0.00 0 -7 23 0.22 0.00 1 -7 23 -0.54 0.00 -1 -6 23 0.24 0.00 0 -6 23 0.40 0.00 1 -6 23 -0.96 0.00 -1 -5 23 0.31 0.00 0 -5 23 0.32 0.00 1 -5 23 -0.99 0.00 -1 -4 23 0.38 0.00 0 -4 23 0.02 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 130720) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.500 0.000 1.000 150 47 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 0 -1 1 1.789 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) One highly disordered acetonitrile solvent molecule per asymmetric unit was removed from the model. TITL ABS1370 P -1 R = 0.08 CELL 9.5540 12.3320 16.8930 109.73 90.61 91.29 SPGR P-1 # Solvent Accessible Volume = 148 # Electrons Found in S.A.V. = 47 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.654 0.989 0.059 ! 4.21 eA-3 C102 0.500 1.000 0.000 ! 3.41 eA-3 Q103 0.806 0.026 0.484 ! 3.35 eA-3 C104 0.764 0.997 0.048 ! 2.90 eA-3 C105 0.556 0.959 0.079 ! 2.11 eA-3 Q106 0.226 0.673 0.396 ! 1.11 eA-3 Q107 0.634 0.537 0.041 ! 0.84 eA-3 Q108 0.164 0.888 0.472 ! 0.81 eA-3 Q109 0.864 0.880 0.264 ! 0.76 eA-3 Q110 0.515 0.800 0.294 ! 0.76 eA-3 Q111 0.101 0.217 0.079 ! 0.75 eA-3 Q112 0.119 0.807 0.464 ! 0.74 eA-3 Q113 0.953 0.300 0.219 ! 0.70 eA-3 Q114 0.605 0.743 0.093 ! 0.67 eA-3 Q115 0.874 0.092 0.063 ! 0.67 eA-3 Q116 0.550 0.736 0.295 ! 0.66 eA-3 Q117 0.505 0.715 0.316 ! 0.66 eA-3 Q118 0.068 0.670 0.096 ! 0.65 eA-3 Q119 0.311 0.816 0.203 ! 0.65 eA-3 Q120 0.204 0.967 0.175 ! 0.61 eA-3 Q121 1.004 0.404 0.235 ! 0.60 eA-3 Q122 0.342 0.810 0.456 ! 0.60 eA-3 Q123 0.628 0.779 0.297 ! 0.59 eA-3 Q124 0.675 0.506 0.453 ! 0.59 eA-3 Q125 0.416 0.831 0.404 ! 0.59 eA-3 Q126 0.403 0.954 0.283 ! 0.59 eA-3 C127 0.817 0.924 0.098 ! 0.58 eA-3 Q128 0.854 0.717 0.269 ! 0.58 eA-3 Q129 0.501 0.726 0.260 ! 0.57 eA-3 Q130 0.147 0.316 0.078 ! 0.55 eA-3 Q131 0.768 0.040 0.121 ! 0.54 eA-3 Q132 0.214 0.422 0.124 ! 0.53 eA-3 Q133 0.220 0.906 0.140 ! 0.53 eA-3 Q134 0.451 0.982 0.294 ! 0.53 eA-3 Q135 0.921 0.672 0.048 ! 0.53 eA-3 Q136 0.250 0.987 0.126 ! 0.52 eA-3 Q137 0.126 0.796 0.050 ! 0.52 eA-3 Q138 0.542 0.535 0.356 ! 0.52 eA-3 Q139 0.861 0.742 0.249 ! 0.52 eA-3 Q140 0.812 0.128 0.499 ! 0.51 eA-3 Q141 0.152 0.827 0.114 ! 0.51 eA-3 Q142 0.196 0.315 0.217 ! 0.50 eA-3 ) ; _shelx_fab_checksum 5201 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_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 0.49509(3) 0.26096(2) 0.70295(2) 0.02662(9) Uani 1 1 d . . . . . O1 O 0.6710(2) 0.26254(18) 0.63002(13) 0.0321(5) Uani 0.752(2) 1 d D U P A 1 O2 O 0.6641(8) 0.2423(6) 0.4820(3) 0.0386(13) Uani 0.752(2) 1 d D U P A 1 O3 O 0.6341(2) 0.07452(18) 0.52477(15) 0.0393(6) Uani 0.752(2) 1 d D U P A 1 S1 S 0.69122(17) 0.18939(12) 0.54336(10) 0.0262(3) Uani 0.752(2) 1 d D U P A 1 C31 C 0.8793(4) 0.1724(3) 0.5416(2) 0.0419(9) Uani 0.752(2) 1 d D U P A 1 F1 F 0.9461(2) 0.2731(2) 0.55838(15) 0.0577(7) Uani 0.752(2) 1 d D U P A 1 F2 F 0.9168(3) 0.1055(3) 0.46480(16) 0.0702(9) Uani 0.752(2) 1 d D U P A 1 F3 F 0.9222(5) 0.1256(6) 0.5963(3) 0.0580(12) Uani 0.752(2) 1 d D U P A 1 O1B O 0.7581(8) 0.3333(5) 0.6127(5) 0.050(2) Uani 0.248(2) 1 d D U P A 2 O2B O 0.657(2) 0.2269(19) 0.4739(8) 0.036(4) Uani 0.248(2) 1 d D U P A 2 O3B O 0.6034(6) 0.1690(5) 0.5934(4) 0.0294(14) Uani 0.248(2) 1 d D U P A 2 S1B S 0.7014(6) 0.2283(4) 0.5550(4) 0.0332(11) Uani 0.248(2) 1 d D U P A 2 C31B C 0.8463(9) 0.1296(7) 0.5341(6) 0.046(2) Uani 0.248(2) 1 d D U P A 2 F1B F 0.8071(7) 0.0271(5) 0.4789(4) 0.0466(16) Uani 0.248(2) 1 d D U P A 2 F2B F 0.9515(8) 0.1698(8) 0.5006(7) 0.079(2) Uani 0.248(2) 1 d D U P A 2 F3B F 0.8843(15) 0.1129(18) 0.6046(9) 0.058(3) Uani 0.248(2) 1 d D U P A 2 O4 O 0.9482(10) 0.8010(6) 0.8976(6) 0.071(2) Uani 0.69(3) 1 d D U P B 1 O5 O 0.7648(10) 0.7376(9) 0.7913(6) 0.050(2) Uani 0.69(3) 1 d D U P B 1 O6 O 0.7956(10) 0.6347(10) 0.8897(6) 0.0551(17) Uani 0.69(3) 1 d D U P B 1 S2 S 0.8587(6) 0.7068(5) 0.8473(3) 0.0446(9) Uani 0.69(3) 1 d D U P B 1 C32 C 0.9769(7) 0.6087(5) 0.7753(4) 0.0451(13) Uani 0.69(3) 1 d D U P B 1 F4 F 1.0374(9) 0.6518(6) 0.7204(5) 0.0665(15) Uani 0.69(3) 1 d D U P B 1 F5 F 0.9087(10) 0.5130(6) 0.7292(6) 0.0561(15) Uani 0.69(3) 1 d D U P B 1 F6 F 1.0809(9) 0.5780(8) 0.8153(7) 0.0736(18) Uani 0.69(3) 1 d D U P B 1 O4B O 0.9621(17) 0.8159(11) 0.8786(11) 0.051(3) Uani 0.31(3) 1 d D U P B 2 O5B O 0.7734(19) 0.722(2) 0.7798(12) 0.037(3) Uani 0.31(3) 1 d D U P B 2 O6B O 0.816(2) 0.6650(15) 0.9026(9) 0.043(3) Uani 0.31(3) 1 d D U P B 2 S2B S 0.8711(13) 0.7157(10) 0.8436(7) 0.0378(15) Uani 0.31(3) 1 d D U P B 2 C32B C 0.9947(16) 0.6090(11) 0.7851(9) 0.045(2) Uani 0.31(3) 1 d D U P B 2 F4B F 1.0779(19) 0.6568(14) 0.7413(11) 0.067(3) Uani 0.31(3) 1 d D U P B 2 F5B F 0.937(2) 0.5159(14) 0.7310(13) 0.062(3) Uani 0.31(3) 1 d D U P B 2 F6B F 1.0787(17) 0.5799(16) 0.8373(12) 0.053(3) Uani 0.31(3) 1 d D U P B 2 N1 N 0.4646(2) 0.39507(18) 0.81124(13) 0.0373(5) Uani 1 1 d . . . . . N2 N 0.4735(2) 0.50465(18) 0.80836(14) 0.0426(5) Uani 1 1 d . . . . . N3 N 0.4152(2) 0.36844(16) 0.62906(13) 0.0304(4) Uani 1 1 d . . . . . N4 N 0.32775(19) 0.15444(16) 0.69660(12) 0.0284(4) Uani 1 1 d . . . . . N5 N 0.3475(2) 0.04497(16) 0.69508(12) 0.0305(4) Uani 1 1 d . . . . . N6 N 0.62625(19) 0.15697(16) 0.75712(11) 0.0263(4) Uani 1 1 d . . . . . C1 C 0.4029(3) 0.4034(3) 0.88375(17) 0.0474(7) Uani 1 1 d . . . . . C2 C 0.3743(3) 0.5192(3) 0.92599(19) 0.0609(9) Uani 1 1 d . . . . . H2 H 0.331390 0.549222 0.979174 0.073 Uiso 1 1 calc R U . . . C3 C 0.4184(3) 0.5808(3) 0.8780(2) 0.0575(8) Uani 1 1 d . . . . . C4 C 0.3770(3) 0.3014(3) 0.90969(18) 0.0630(9) Uani 1 1 d . . . . . H4A H 0.305468 0.250696 0.872419 0.094 Uiso 1 1 calc R U . . . H4B H 0.344371 0.326604 0.967739 0.094 Uiso 1 1 calc R U . . . H4C H 0.463996 0.259567 0.906069 0.094 Uiso 1 1 calc R U . . . C5 C 0.4134(4) 0.7064(3) 0.8918(2) 0.0868(13) Uani 1 1 d . . . . . H5A H 0.508685 0.737361 0.891575 0.130 Uiso 1 1 calc R U . . . H5B H 0.370867 0.745929 0.946156 0.130 Uiso 1 1 calc R U . . . H5C H 0.357332 0.718506 0.846746 0.130 Uiso 1 1 calc R U . . . C6 C 0.5390(3) 0.5231(2) 0.73740(19) 0.0450(7) Uani 1 1 d . . . . . H6A H 0.628769 0.482471 0.726621 0.054 Uiso 1 1 calc R U . . . H6B H 0.560157 0.606426 0.751046 0.054 Uiso 1 1 calc R U . . . C7 C 0.4483(3) 0.4810(2) 0.65927(18) 0.0394(6) Uani 1 1 d . . . . . C8 C 0.4053(3) 0.5577(2) 0.6196(2) 0.0532(8) Uani 1 1 d . . . . . H8 H 0.430446 0.637297 0.643194 0.064 Uiso 1 1 calc R U . . . C9 C 0.3279(4) 0.5187(3) 0.5476(2) 0.0578(8) Uani 1 1 d . . . . . H9 H 0.296980 0.570991 0.521173 0.069 Uiso 1 1 calc R U . . . C10 C 0.2933(3) 0.4008(2) 0.51207(18) 0.0433(6) Uani 1 1 d . . . . . C11 C 0.2181(3) 0.3530(3) 0.43436(19) 0.0547(8) Uani 1 1 d . . . . . H11 H 0.186883 0.402466 0.405579 0.066 Uiso 1 1 calc R U . . . C12 C 0.1907(3) 0.2392(3) 0.40105(18) 0.0485(7) Uani 1 1 d . . . . . H12 H 0.139982 0.208647 0.349236 0.058 Uiso 1 1 calc R U . . . C13 C 0.2369(3) 0.1655(2) 0.44295(16) 0.0368(6) Uani 1 1 d . . . . . H13 H 0.217809 0.084955 0.418949 0.044 Uiso 1 1 calc R U . . . C14 C 0.3092(2) 0.2080(2) 0.51786(15) 0.0310(5) Uani 1 1 d . . . . . H14 H 0.339203 0.156653 0.545384 0.037 Uiso 1 1 calc R U . . . C15 C 0.3397(2) 0.3268(2) 0.55465(15) 0.0300(5) Uani 1 1 d . . . . . C16 C 0.1943(3) 0.1779(2) 0.71903(15) 0.0352(6) Uani 1 1 d . . . . . C17 C 0.1304(3) 0.0824(2) 0.73112(17) 0.0428(6) Uani 1 1 d . . . . . H17 H 0.036369 0.076055 0.747162 0.051 Uiso 1 1 calc R U . . . C18 C 0.2291(3) -0.0010(2) 0.71543(15) 0.0373(6) Uani 1 1 d . . . . . C19 C 0.1338(3) 0.2921(2) 0.72990(19) 0.0462(7) Uani 1 1 d . . . . . H19A H 0.175781 0.350128 0.780003 0.069 Uiso 1 1 calc R U . . . H19B H 0.032299 0.287611 0.736555 0.069 Uiso 1 1 calc R U . . . H19C H 0.153545 0.313669 0.680294 0.069 Uiso 1 1 calc R U . . . C20 C 0.2191(3) -0.1210(2) 0.7180(2) 0.0550(8) Uani 1 1 d . . . . . H20A H 0.223472 -0.176263 0.660687 0.083 Uiso 1 1 calc R U . . . H20B H 0.130146 -0.132136 0.742983 0.083 Uiso 1 1 calc R U . . . H20C H 0.296998 -0.133083 0.751982 0.083 Uiso 1 1 calc R U . . . C21 C 0.4821(2) -0.00652(19) 0.67009(15) 0.0302(5) Uani 1 1 d . . . . . H21A H 0.509983 0.005028 0.617151 0.036 Uiso 1 1 calc R U . . . H21B H 0.473268 -0.090513 0.659042 0.036 Uiso 1 1 calc R U . . . C22 C 0.5956(2) 0.04471(19) 0.73680(15) 0.0304(5) Uani 1 1 d . . . . . C23 C 0.6657(3) -0.0261(2) 0.77196(17) 0.0447(7) Uani 1 1 d . . . . . H23 H 0.642887 -0.106179 0.754211 0.054 Uiso 1 1 calc R U . . . C24 C 0.7671(3) 0.0196(2) 0.83177(19) 0.0535(8) Uani 1 1 d . . . . . H24 H 0.814078 -0.028432 0.856545 0.064 Uiso 1 1 calc R U . . . C25 C 0.8023(3) 0.1375(2) 0.85697(16) 0.0378(6) Uani 1 1 d . . . . . C26 C 0.9066(3) 0.1911(2) 0.91889(18) 0.0470(7) Uani 1 1 d . . . . . H26 H 0.952519 0.146897 0.947266 0.056 Uiso 1 1 calc R U . . . C27 C 0.9423(3) 0.3043(2) 0.93849(17) 0.0425(6) Uani 1 1 d . . . . . H27 H 1.011687 0.339132 0.980690 0.051 Uiso 1 1 calc R U . . . C28 C 0.8760(3) 0.3697(2) 0.89597(16) 0.0361(6) Uani 1 1 d . . . . . H28 H 0.902532 0.448520 0.908710 0.043 Uiso 1 1 calc R U . . . C29 C 0.7734(2) 0.3213(2) 0.83633(15) 0.0313(5) Uani 1 1 d . . . . . H29 H 0.729858 0.366771 0.808093 0.038 Uiso 1 1 calc R U . . . C30 C 0.7318(2) 0.2046(2) 0.81651(14) 0.0274(5) 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 0.02571(15) 0.02705(15) 0.02490(15) 0.00576(11) -0.00004(10) 0.00338(10) O1 0.0305(12) 0.0338(12) 0.0316(13) 0.0102(10) 0.0044(9) 0.0044(9) O2 0.053(3) 0.037(3) 0.032(2) 0.0196(19) 0.0009(17) 0.006(2) O3 0.0431(14) 0.0300(12) 0.0461(15) 0.0156(11) -0.0084(11) -0.0102(10) S1 0.0247(5) 0.0272(7) 0.0287(6) 0.0120(6) -0.0003(4) 0.0038(5) C31 0.0349(19) 0.0402(19) 0.0411(19) 0.0010(16) 0.0004(16) 0.0049(15) F1 0.0369(12) 0.0625(15) 0.0618(15) 0.0068(12) 0.0018(10) -0.0182(11) F2 0.0370(14) 0.084(2) 0.0546(16) -0.0241(13) 0.0045(11) 0.0133(13) F3 0.040(2) 0.0518(19) 0.075(2) 0.0122(15) -0.0271(17) 0.0095(18) O1B 0.053(4) 0.030(3) 0.054(4) -0.004(3) -0.009(3) -0.008(3) O2B 0.041(6) 0.029(6) 0.037(5) 0.008(4) 0.000(4) -0.002(5) O3B 0.031(3) 0.029(3) 0.032(3) 0.014(2) 0.010(2) 0.003(2) S1B 0.0288(16) 0.031(2) 0.0367(19) 0.0067(18) 0.0036(13) 0.0025(17) C31B 0.037(4) 0.047(4) 0.047(4) 0.006(3) 0.001(3) 0.002(3) F1B 0.053(4) 0.038(3) 0.041(3) 0.003(2) 0.002(3) 0.021(3) F2B 0.056(4) 0.077(5) 0.094(6) 0.015(4) 0.029(4) 0.000(4) F3B 0.043(7) 0.064(6) 0.060(4) 0.011(4) -0.014(4) 0.017(5) O4 0.106(4) 0.039(2) 0.064(4) 0.014(2) -0.053(3) -0.016(2) O5 0.069(3) 0.027(3) 0.049(3) 0.009(2) -0.025(3) 0.006(2) O6 0.069(3) 0.050(4) 0.050(3) 0.022(3) -0.004(2) 0.007(3) S2 0.0596(16) 0.0276(10) 0.0436(15) 0.0091(10) -0.0251(13) 0.0002(10) C32 0.044(2) 0.042(2) 0.059(3) 0.0308(19) -0.014(2) -0.0055(19) F4 0.048(3) 0.081(2) 0.083(3) 0.045(2) -0.001(2) -0.006(2) F5 0.051(3) 0.0337(19) 0.074(3) 0.0055(17) -0.001(2) -0.0008(16) F6 0.062(3) 0.080(3) 0.088(4) 0.041(3) -0.020(3) 0.019(2) O4B 0.068(5) 0.033(4) 0.055(6) 0.019(4) -0.022(4) -0.007(4) O5B 0.050(5) 0.023(5) 0.037(5) 0.008(4) -0.016(4) 0.001(4) O6B 0.067(6) 0.035(5) 0.033(4) 0.018(4) 0.000(4) -0.002(4) S2B 0.049(2) 0.034(2) 0.036(2) 0.020(2) -0.004(2) 0.0021(18) C32B 0.043(4) 0.044(3) 0.054(4) 0.024(3) -0.010(3) -0.004(3) F4B 0.051(5) 0.085(5) 0.083(6) 0.054(4) -0.002(4) -0.009(4) F5B 0.053(6) 0.051(5) 0.075(5) 0.011(4) -0.009(4) 0.001(4) F6B 0.041(4) 0.063(5) 0.067(6) 0.038(4) -0.013(4) 0.003(3) N1 0.0275(11) 0.0433(12) 0.0307(11) -0.0009(9) -0.0026(9) 0.0012(9) N2 0.0386(12) 0.0319(11) 0.0419(13) -0.0080(10) -0.0109(10) 0.0087(9) N3 0.0285(10) 0.0243(9) 0.0373(12) 0.0086(9) 0.0004(8) 0.0041(8) N4 0.0260(10) 0.0297(10) 0.0266(10) 0.0059(8) -0.0002(8) 0.0027(8) N5 0.0309(10) 0.0316(10) 0.0265(11) 0.0069(9) -0.0006(8) -0.0033(8) N6 0.0270(10) 0.0284(10) 0.0220(10) 0.0062(8) -0.0001(8) 0.0032(8) C1 0.0322(14) 0.0676(18) 0.0282(14) -0.0027(13) -0.0027(11) 0.0040(13) C2 0.0432(17) 0.078(2) 0.0342(16) -0.0185(14) -0.0057(13) 0.0216(15) C3 0.0453(17) 0.0564(18) 0.0472(18) -0.0143(14) -0.0127(14) 0.0209(14) C4 0.0534(19) 0.096(2) 0.0299(16) 0.0084(16) 0.0052(14) -0.0045(18) C5 0.096(3) 0.0487(19) 0.085(3) -0.0184(18) -0.020(2) 0.0352(19) C6 0.0420(15) 0.0238(12) 0.0604(18) 0.0029(12) -0.0063(13) -0.0017(11) C7 0.0365(14) 0.0274(12) 0.0502(16) 0.0077(11) 0.0026(12) 0.0023(10) C8 0.064(2) 0.0264(13) 0.070(2) 0.0168(14) 0.0011(16) 0.0036(13) C9 0.074(2) 0.0404(16) 0.068(2) 0.0298(15) -0.0064(17) 0.0087(15) C10 0.0475(16) 0.0422(14) 0.0462(16) 0.0222(13) 0.0023(13) 0.0095(12) C11 0.063(2) 0.0635(19) 0.0473(18) 0.0312(15) -0.0061(15) 0.0129(16) C12 0.0471(17) 0.0604(18) 0.0377(16) 0.0163(14) -0.0088(13) 0.0078(14) C13 0.0311(13) 0.0432(14) 0.0347(14) 0.0113(12) -0.0012(10) 0.0036(11) C14 0.0279(12) 0.0355(13) 0.0302(13) 0.0116(10) -0.0011(10) 0.0031(10) C15 0.0241(12) 0.0347(12) 0.0332(13) 0.0136(10) 0.0028(9) 0.0047(9) C16 0.0276(12) 0.0433(14) 0.0279(13) 0.0034(11) -0.0004(10) 0.0007(10) C17 0.0326(14) 0.0541(16) 0.0359(15) 0.0081(13) 0.0044(11) -0.0069(12) C18 0.0391(14) 0.0418(14) 0.0278(13) 0.0084(11) -0.0010(11) -0.0119(11) C19 0.0306(14) 0.0461(16) 0.0528(18) 0.0042(13) 0.0018(12) 0.0066(12) C20 0.066(2) 0.0487(17) 0.0521(19) 0.0204(15) 0.0053(16) -0.0170(15) C21 0.0345(13) 0.0256(12) 0.0286(13) 0.0064(10) 0.0004(10) 0.0026(10) C22 0.0345(13) 0.0286(12) 0.0258(12) 0.0059(10) 0.0012(10) 0.0062(10) C23 0.0609(18) 0.0236(12) 0.0461(16) 0.0073(11) -0.0139(14) 0.0080(12) C24 0.071(2) 0.0370(15) 0.0517(18) 0.0136(13) -0.0239(15) 0.0135(14) C25 0.0417(15) 0.0369(13) 0.0323(14) 0.0081(11) -0.0071(11) 0.0100(11) C26 0.0496(17) 0.0489(16) 0.0405(16) 0.0125(13) -0.0174(13) 0.0096(13) C27 0.0373(15) 0.0528(16) 0.0317(14) 0.0068(12) -0.0086(11) 0.0029(12) C28 0.0310(13) 0.0397(14) 0.0330(14) 0.0066(11) -0.0006(10) -0.0022(11) C29 0.0288(12) 0.0355(13) 0.0290(13) 0.0104(10) -0.0004(10) 0.0014(10) C30 0.0253(11) 0.0340(12) 0.0220(11) 0.0077(10) 0.0018(9) 0.0057(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' F F 0.0171 0.0103 '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' S S 0.1246 0.1234 '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 N4 Zn1 N1 103.32(8) . . ? N4 Zn1 O1 136.76(8) . . ? N1 Zn1 O1 119.92(9) . . ? N4 Zn1 O3B 101.70(16) . . ? N1 Zn1 O3B 154.98(17) . . ? N4 Zn1 N6 90.63(7) . . ? N1 Zn1 N6 97.73(8) . . ? O1 Zn1 N6 84.29(8) . . ? O3B Zn1 N6 81.60(17) . . ? N4 Zn1 N3 101.28(7) . . ? N1 Zn1 N3 89.28(8) . . ? O1 Zn1 N3 80.19(8) . . ? O3B Zn1 N3 86.18(17) . . ? N6 Zn1 N3 164.45(7) . . ? S1 O1 Zn1 126.33(14) . . ? O2 S1 O3 115.8(3) . . ? O2 S1 O1 115.0(3) . . ? O3 S1 O1 113.20(17) . . ? O2 S1 C31 104.5(3) . . ? O3 S1 C31 104.47(18) . . ? O1 S1 C31 101.67(17) . . ? F3 C31 F1 108.0(4) . . ? F3 C31 F2 108.5(4) . . ? F1 C31 F2 107.5(3) . . ? F3 C31 S1 112.1(3) . . ? F1 C31 S1 110.9(2) . . ? F2 C31 S1 109.6(3) . . ? S1B O3B Zn1 120.8(4) . . ? O2B S1B O1B 118.2(10) . . ? O2B S1B O3B 113.6(10) . . ? O1B S1B O3B 113.3(5) . . ? O2B S1B C31B 104.3(9) . . ? O1B S1B C31B 104.6(5) . . ? O3B S1B C31B 100.2(4) . . ? F3B C31B F2B 112.1(10) . . ? F3B C31B F1B 107.4(11) . . ? F2B C31B F1B 107.1(8) . . ? F3B C31B S1B 109.4(9) . . ? F2B C31B S1B 110.3(7) . . ? F1B C31B S1B 110.6(6) . . ? O4 S2 O6 116.7(4) . . ? O4 S2 O5 113.7(4) . . ? O6 S2 O5 114.5(5) . . ? O4 S2 C32 104.4(4) . . ? O6 S2 C32 102.3(3) . . ? O5 S2 C32 102.8(4) . . ? F5 C32 F6 107.3(5) . . ? F5 C32 F4 106.0(5) . . ? F6 C32 F4 106.1(5) . . ? F5 C32 S2 110.6(4) . . ? F6 C32 S2 112.3(4) . . ? F4 C32 S2 114.1(4) . . ? O5B S2B O6B 115.5(9) . . ? O5B S2B O4B 115.1(9) . . ? O6B S2B O4B 115.9(8) . . ? O5B S2B C32B 103.5(8) . . ? O6B S2B C32B 102.4(7) . . ? O4B S2B C32B 101.3(7) . . ? F5B C32B F6B 109.5(10) . . ? F5B C32B F4B 107.0(10) . . ? F6B C32B F4B 106.2(9) . . ? F5B C32B S2B 114.5(9) . . ? F6B C32B S2B 110.6(8) . . ? F4B C32B S2B 108.8(8) . . ? C1 N1 N2 106.2(2) . . ? C1 N1 Zn1 133.3(2) . . ? N2 N1 Zn1 118.17(16) . . ? C3 N2 N1 110.8(3) . . ? C3 N2 C6 130.3(3) . . ? N1 N2 C6 118.8(2) . . ? C7 N3 C15 118.3(2) . . ? C7 N3 Zn1 116.53(17) . . ? C15 N3 Zn1 125.17(15) . . ? C16 N4 N5 106.12(19) . . ? C16 N4 Zn1 130.69(16) . . ? N5 N4 Zn1 119.87(14) . . ? C18 N5 N4 111.0(2) . . ? C18 N5 C21 129.9(2) . . ? N4 N5 C21 119.03(18) . . ? C22 N6 C30 118.20(19) . . ? C22 N6 Zn1 118.59(15) . . ? C30 N6 Zn1 123.00(14) . . ? N1 C1 C2 108.5(3) . . ? N1 C1 C4 121.9(3) . . ? C2 C1 C4 129.6(3) . . ? C3 C2 C1 108.1(3) . . ? C2 C3 N2 106.4(3) . . ? C2 C3 C5 131.0(3) . . ? N2 C3 C5 122.6(3) . . ? N2 C6 C7 112.3(2) . . ? N3 C7 C8 122.5(3) . . ? N3 C7 C6 117.3(2) . . ? C8 C7 C6 120.2(2) . . ? C9 C8 C7 120.0(3) . . ? C8 C9 C10 119.8(3) . . ? C9 C10 C15 117.9(3) . . ? C9 C10 C11 122.8(3) . . ? C15 C10 C11 119.2(3) . . ? C12 C11 C10 121.1(3) . . ? C11 C12 C13 119.8(3) . . ? C14 C13 C12 120.9(3) . . ? C13 C14 C15 120.8(2) . . ? N3 C15 C14 120.3(2) . . ? N3 C15 C10 121.5(2) . . ? C14 C15 C10 118.2(2) . . ? N4 C16 C17 109.4(2) . . ? N4 C16 C19 122.2(2) . . ? C17 C16 C19 128.4(2) . . ? C18 C17 C16 106.9(2) . . ? N5 C18 C17 106.6(2) . . ? N5 C18 C20 123.0(3) . . ? C17 C18 C20 130.4(2) . . ? N5 C21 C22 112.30(19) . . ? N6 C22 C23 122.8(2) . . ? N6 C22 C21 117.4(2) . . ? C23 C22 C21 119.7(2) . . ? C24 C23 C22 119.8(2) . . ? C23 C24 C25 120.0(2) . . ? C24 C25 C30 117.8(2) . . ? C24 C25 C26 123.2(2) . . ? C30 C25 C26 119.0(2) . . ? C27 C26 C25 121.3(2) . . ? C26 C27 C28 119.5(2) . . ? C29 C28 C27 120.9(2) . . ? C28 C29 C30 120.6(2) . . ? N6 C30 C29 120.2(2) . . ? N6 C30 C25 121.3(2) . . ? C29 C30 C25 118.5(2) . . ? 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 N4 2.0248(19) . ? Zn1 N1 2.039(2) . ? Zn1 O1 2.098(2) . ? Zn1 O3B 2.112(6) . ? Zn1 N6 2.2119(18) . ? Zn1 N3 2.2450(19) . ? O1 S1 1.455(3) . ? O2 S1 1.424(4) . ? O3 S1 1.437(2) . ? S1 C31 1.813(4) . ? C31 F3 1.311(4) . ? C31 F1 1.324(4) . ? C31 F2 1.339(4) . ? O1B S1B 1.424(6) . ? O2B S1B 1.423(8) . ? O3B S1B 1.461(6) . ? S1B C31B 1.822(8) . ? C31B F3B 1.323(8) . ? C31B F2B 1.326(8) . ? C31B F1B 1.336(8) . ? O4 S2 1.441(4) . ? O5 S2 1.444(4) . ? O6 S2 1.442(4) . ? S2 C32 1.822(5) . ? C32 F5 1.326(4) . ? C32 F6 1.328(5) . ? C32 F4 1.344(5) . ? O4B S2B 1.442(7) . ? O5B S2B 1.440(7) . ? O6B S2B 1.441(7) . ? S2B C32B 1.822(7) . ? C32B F5B 1.309(8) . ? C32B F6B 1.328(8) . ? C32B F4B 1.346(8) . ? N1 C1 1.339(3) . ? N1 N2 1.369(3) . ? N2 C3 1.354(4) . ? N2 C6 1.440(4) . ? N3 C7 1.336(3) . ? N3 C15 1.375(3) . ? N4 C16 1.344(3) . ? N4 N5 1.359(3) . ? N5 C18 1.353(3) . ? N5 C21 1.450(3) . ? N6 C22 1.334(3) . ? N6 C30 1.387(3) . ? C1 C2 1.399(4) . ? C1 C4 1.481(4) . ? C2 C3 1.349(5) . ? C3 C5 1.488(4) . ? C6 C7 1.502(4) . ? C7 C8 1.398(4) . ? C8 C9 1.351(4) . ? C9 C10 1.403(4) . ? C10 C15 1.415(3) . ? C10 C11 1.423(4) . ? C11 C12 1.343(4) . ? C12 C13 1.403(4) . ? C13 C14 1.367(3) . ? C14 C15 1.408(3) . ? C16 C17 1.391(4) . ? C16 C19 1.488(4) . ? C17 C18 1.371(4) . ? C18 C20 1.496(4) . ? C21 C22 1.519(3) . ? C22 C23 1.390(3) . ? C23 C24 1.358(4) . ? C24 C25 1.402(4) . ? C25 C30 1.415(3) . ? C25 C26 1.416(3) . ? C26 C27 1.356(4) . ? C27 C28 1.404(4) . ? C28 C29 1.371(3) . ? C29 C30 1.409(3) . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Zn1 O1 S1 O2 99.9(4) . . . . ? Zn1 O1 S1 O3 -36.4(2) . . . . ? Zn1 O1 S1 C31 -147.87(18) . . . . ? O2 S1 C31 F3 179.1(5) . . . . ? O3 S1 C31 F3 -58.8(4) . . . . ? O1 S1 C31 F3 59.1(4) . . . . ? O2 S1 C31 F1 58.2(4) . . . . ? O3 S1 C31 F1 -179.7(3) . . . . ? O1 S1 C31 F1 -61.7(3) . . . . ? O2 S1 C31 F2 -60.3(4) . . . . ? O3 S1 C31 F2 61.8(3) . . . . ? O1 S1 C31 F2 179.7(3) . . . . ? Zn1 O3B S1B O2B -114.0(10) . . . . ? Zn1 O3B S1B O1B 24.6(7) . . . . ? Zn1 O3B S1B C31B 135.4(5) . . . . ? O2B S1B C31B F3B -172.1(13) . . . . ? O1B S1B C31B F3B 63.1(11) . . . . ? O3B S1B C31B F3B -54.4(10) . . . . ? O2B S1B C31B F2B 64.2(12) . . . . ? O1B S1B C31B F2B -60.5(9) . . . . ? O3B S1B C31B F2B -178.1(7) . . . . ? O2B S1B C31B F1B -54.1(12) . . . . ? O1B S1B C31B F1B -178.8(7) . . . . ? O3B S1B C31B F1B 63.7(8) . . . . ? O4 S2 C32 F5 175.1(7) . . . . ? O6 S2 C32 F5 53.1(7) . . . . ? O5 S2 C32 F5 -65.9(8) . . . . ? O4 S2 C32 F6 55.3(7) . . . . ? O6 S2 C32 F6 -66.8(7) . . . . ? O5 S2 C32 F6 174.2(7) . . . . ? O4 S2 C32 F4 -65.5(7) . . . . ? O6 S2 C32 F4 172.4(7) . . . . ? O5 S2 C32 F4 53.4(7) . . . . ? O5B S2B C32B F5B -45.6(16) . . . . ? O6B S2B C32B F5B 74.8(16) . . . . ? O4B S2B C32B F5B -165.2(15) . . . . ? O5B S2B C32B F6B -169.8(14) . . . . ? O6B S2B C32B F6B -49.4(13) . . . . ? O4B S2B C32B F6B 70.7(13) . . . . ? O5B S2B C32B F4B 74.0(14) . . . . ? O6B S2B C32B F4B -165.5(13) . . . . ? O4B S2B C32B F4B -45.5(13) . . . . ? C1 N1 N2 C3 0.1(3) . . . . ? Zn1 N1 N2 C3 165.15(18) . . . . ? C1 N1 N2 C6 178.6(2) . . . . ? Zn1 N1 N2 C6 -16.3(3) . . . . ? C16 N4 N5 C18 0.5(3) . . . . ? Zn1 N4 N5 C18 162.04(15) . . . . ? C16 N4 N5 C21 178.06(19) . . . . ? Zn1 N4 N5 C21 -20.4(3) . . . . ? N2 N1 C1 C2 -0.4(3) . . . . ? Zn1 N1 C1 C2 -162.13(19) . . . . ? N2 N1 C1 C4 -179.1(2) . . . . ? Zn1 N1 C1 C4 19.1(4) . . . . ? N1 C1 C2 C3 0.5(3) . . . . ? C4 C1 C2 C3 179.1(3) . . . . ? C1 C2 C3 N2 -0.4(3) . . . . ? C1 C2 C3 C5 179.6(3) . . . . ? N1 N2 C3 C2 0.2(3) . . . . ? C6 N2 C3 C2 -178.1(3) . . . . ? N1 N2 C3 C5 -179.8(3) . . . . ? C6 N2 C3 C5 1.9(5) . . . . ? C3 N2 C6 C7 -108.0(3) . . . . ? N1 N2 C6 C7 73.8(3) . . . . ? C15 N3 C7 C8 2.1(4) . . . . ? Zn1 N3 C7 C8 -180.0(2) . . . . ? C15 N3 C7 C6 -175.9(2) . . . . ? Zn1 N3 C7 C6 2.0(3) . . . . ? N2 C6 C7 N3 -62.2(3) . . . . ? N2 C6 C7 C8 119.8(3) . . . . ? N3 C7 C8 C9 -0.4(5) . . . . ? C6 C7 C8 C9 177.6(3) . . . . ? C7 C8 C9 C10 -1.3(5) . . . . ? C8 C9 C10 C15 1.1(5) . . . . ? C8 C9 C10 C11 -176.8(3) . . . . ? C9 C10 C11 C12 178.0(3) . . . . ? C15 C10 C11 C12 0.0(5) . . . . ? C10 C11 C12 C13 -0.3(5) . . . . ? C11 C12 C13 C14 0.4(4) . . . . ? C12 C13 C14 C15 -0.3(4) . . . . ? C7 N3 C15 C14 176.4(2) . . . . ? Zn1 N3 C15 C14 -1.4(3) . . . . ? C7 N3 C15 C10 -2.2(3) . . . . ? Zn1 N3 C15 C10 -179.97(18) . . . . ? C13 C14 C15 N3 -178.5(2) . . . . ? C13 C14 C15 C10 0.1(4) . . . . ? C9 C10 C15 N3 0.7(4) . . . . ? C11 C10 C15 N3 178.7(2) . . . . ? C9 C10 C15 C14 -178.0(3) . . . . ? C11 C10 C15 C14 0.1(4) . . . . ? N5 N4 C16 C17 -0.3(3) . . . . ? Zn1 N4 C16 C17 -159.11(17) . . . . ? N5 N4 C16 C19 178.3(2) . . . . ? Zn1 N4 C16 C19 19.5(4) . . . . ? N4 C16 C17 C18 0.0(3) . . . . ? C19 C16 C17 C18 -178.5(3) . . . . ? N4 N5 C18 C17 -0.4(3) . . . . ? C21 N5 C18 C17 -177.7(2) . . . . ? N4 N5 C18 C20 179.3(2) . . . . ? C21 N5 C18 C20 2.0(4) . . . . ? C16 C17 C18 N5 0.2(3) . . . . ? C16 C17 C18 C20 -179.5(3) . . . . ? C18 N5 C21 C22 -110.7(3) . . . . ? N4 N5 C21 C22 72.2(3) . . . . ? C30 N6 C22 C23 -0.6(4) . . . . ? Zn1 N6 C22 C23 -175.5(2) . . . . ? C30 N6 C22 C21 -178.5(2) . . . . ? Zn1 N6 C22 C21 6.6(3) . . . . ? N5 C21 C22 N6 -61.7(3) . . . . ? N5 C21 C22 C23 120.4(3) . . . . ? N6 C22 C23 C24 2.3(4) . . . . ? C21 C22 C23 C24 -179.9(3) . . . . ? C22 C23 C24 C25 -1.0(5) . . . . ? C23 C24 C25 C30 -1.7(5) . . . . ? C23 C24 C25 C26 180.0(3) . . . . ? C24 C25 C26 C27 176.7(3) . . . . ? C30 C25 C26 C27 -1.6(4) . . . . ? C25 C26 C27 C28 -0.8(4) . . . . ? C26 C27 C28 C29 1.5(4) . . . . ? C27 C28 C29 C30 0.2(4) . . . . ? C22 N6 C30 C29 176.3(2) . . . . ? Zn1 N6 C30 C29 -9.1(3) . . . . ? C22 N6 C30 C25 -2.2(3) . . . . ? Zn1 N6 C30 C25 172.42(17) . . . . ? C28 C29 C30 N6 178.9(2) . . . . ? C28 C29 C30 C25 -2.6(4) . . . . ? C24 C25 C30 N6 3.4(4) . . . . ? C26 C25 C30 N6 -178.2(2) . . . . ? C24 C25 C30 C29 -175.2(3) . . . . ? C26 C25 C30 C29 3.2(4) . . . . ?