#------------------------------------------------------------------------------ #$Date: 2021-08-18 01:43:39 +0300 (Wed, 18 Aug 2021) $ #$Revision: 268107 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/33/7243389.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_7243389 loop_ _publ_author_name 'Ejarque, Daniel' 'Calvet, Teresa' 'Font-Bardia, Merc\`e' 'Pons, Josefina' _publ_section_title ; Steric crowding of a series of pyridine based ligands influencing the photophysical properties of Zn(II) complexes ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D1CE00833A _journal_year 2021 _chemical_formula_moiety 'C37 H31 N5 O6 Zn, 2(C3 H7 N O)' _chemical_formula_sum 'C43 H45 N7 O8 Zn' _chemical_formula_weight 853.23 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2021-05-14 deposited with the CCDC. 2021-07-26 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 115.059(8) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 33.183(7) _cell_length_b 8.9246(18) _cell_length_c 15.409(3) _cell_measurement_reflns_used 9208 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 30.40 _cell_measurement_theta_min 2.64 _cell_volume 4133.8(15) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX3' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'D8 Venture' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1001 _diffrn_reflns_av_unetI/netI 0.0699 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 47 _diffrn_reflns_limit_h_min -47 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 45954 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.624 _diffrn_reflns_theta_min 2.381 _diffrn_source microfocus _exptl_absorpt_coefficient_mu 0.656 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.6052 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.371 _exptl_crystal_description prism _exptl_crystal_F_000 1784 _exptl_crystal_size_max 0.260 _exptl_crystal_size_mid 0.130 _exptl_crystal_size_min 0.040 _refine_diff_density_max 1.313 _refine_diff_density_min -1.046 _refine_diff_density_rms 0.092 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.059 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 315 _refine_ls_number_reflns 6337 _refine_ls_number_restraints 5 _refine_ls_restrained_S_all 1.064 _refine_ls_R_factor_all 0.1230 _refine_ls_R_factor_gt 0.0763 _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^)+(0.0444P)^2^+22.5875P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1496 _refine_ls_wR_factor_ref 0.1701 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4298 _reflns_number_total 6337 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1ce00833a2.cif _cod_data_source_block C20ZB67_0m_b1 _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 7243389 _shelx_shelxl_version_number 2018/3 _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_res_file ; TITL C20ZB67_0m_b.res in C2 New: C2/c C20ZB67_0m_b1.res created by SHELXL-2018/3 at 09:28:15 on 04-May-2021 CELL 0.71073 33.1830 8.9246 15.4090 90.000 115.059 90.000 ZERR 4 0.0070 0.0018 0.0030 0.000 0.008 0.000 LATT 7 SYMM - X , Y , 0.50000 - Z SFAC C H N O Zn UNIT 172 180 28 32 4 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! L.S. 10 FMAP 2 PLAN -20 ACTA BOND $H CONF DELU 0.001 n1 c2 DELU 0.001 n1 c1 DELU 0.001 n4 c21' WGHT 0.044400 22.587500 FVAR 0.18333 ZN1 5 0.000000 0.245529 0.250000 10.50000 0.02045 0.01100 = 0.02726 0.00000 0.00799 0.00000 N1 3 0.143376 0.382365 0.552611 11.00000 0.02731 0.04428 = 0.02260 -0.00385 0.00262 -0.00351 AFIX 43 H1A 2 0.171573 0.373933 0.570248 11.00000 -1.20000 AFIX 0 O1 4 0.046102 0.388931 0.329939 11.00000 0.02247 0.02027 = 0.03104 0.00307 0.00272 -0.00298 O2 4 0.082357 0.193879 0.418893 11.00000 0.02875 0.02239 = 0.03012 0.00094 0.00579 0.00088 C2 1 0.115635 0.434373 0.459093 11.00000 0.02371 0.02805 = 0.02256 -0.00210 0.01043 -0.00130 O3 4 0.087299 0.376497 0.598974 11.00000 0.05474 0.04145 = 0.04055 -0.00255 0.02948 -0.00019 N2 3 0.029397 0.187802 0.153064 11.00000 0.02357 0.02216 = 0.02717 0.00133 0.01048 -0.00030 N3 3 0.000000 0.014387 0.250000 10.50000 0.01893 0.01566 = 0.02039 0.00000 0.00522 0.00000 C1 1 0.078355 0.329086 0.398858 11.00000 0.02411 0.02166 = 0.02025 0.00233 0.01075 0.00083 C3 1 0.125343 0.345906 0.614255 11.00000 0.05005 0.04669 = 0.02268 -0.00816 0.01352 -0.00310 C4 1 0.156044 0.263158 0.703426 11.00000 0.07243 0.11450 = 0.02961 0.02083 0.01301 0.02013 AFIX 137 H4A 2 0.159730 0.161866 0.687090 11.00000 -1.50000 H4B 2 0.143440 0.262848 0.749173 11.00000 -1.50000 H4C 2 0.184459 0.312214 0.730640 11.00000 -1.50000 AFIX 0 C5 1 0.121697 0.562578 0.421946 11.00000 0.02375 0.02658 = 0.03971 -0.00555 0.01479 -0.00318 AFIX 43 H5A 2 0.098549 0.585182 0.362988 11.00000 -1.20000 AFIX 66 PART 1 C6 1 0.157852 0.678071 0.454908 10.50000 0.04004 0.04474 = 0.04242 -0.02246 0.03048 -0.01705 C7 1 0.202317 0.637873 0.503890 10.50000 0.04558 0.04079 = 0.05207 -0.01498 0.03142 -0.01614 AFIX 43 H7A 2 0.210420 0.537310 0.510681 10.50000 -1.20000 AFIX 65 C8 1 0.234671 0.747978 0.542722 10.50000 0.06102 0.08615 = 0.07452 -0.04154 0.04910 -0.04303 AFIX 43 H8A 2 0.264422 0.721082 0.575495 10.50000 -1.20000 AFIX 65 C9 1 0.222560 0.898282 0.532572 10.50000 0.11605 0.06845 = 0.10351 -0.05589 0.08587 -0.07002 AFIX 43 H9A 2 0.244208 0.971950 0.558554 10.50000 -1.20000 AFIX 65 C10 1 0.178095 0.938482 0.483590 10.50000 0.12376 0.04190 = 0.12979 -0.03863 0.10977 -0.03665 AFIX 43 H10A 2 0.169992 1.039046 0.476799 10.50000 -1.20000 AFIX 65 C11 1 0.145740 0.828378 0.444757 10.50000 0.04987 0.05983 = 0.06185 -0.01238 0.04536 -0.00670 AFIX 43 H11A 2 0.115990 0.855275 0.411985 10.50000 -1.20000 AFIX 66 PART 0 PART 2 C6A 1 0.152466 0.686814 0.478503 10.50000 0.02185 0.01958 = 0.02804 -0.00397 0.01556 -0.00345 C7A 1 0.189633 0.668708 0.565036 10.50000 0.02902 0.03040 = 0.03204 -0.00828 0.01299 -0.00834 AFIX 43 H7B 2 0.198355 0.573277 0.590261 10.50000 -1.20000 AFIX 65 C8A 1 0.213766 0.793233 0.613868 10.50000 0.03563 0.04277 = 0.04592 -0.02044 0.01873 -0.01557 AFIX 43 H8B 2 0.238634 0.781117 0.671765 10.50000 -1.20000 AFIX 65 C9A 1 0.200731 0.935865 0.576167 10.50000 0.04351 0.03245 = 0.09547 -0.03196 0.03785 -0.01538 AFIX 43 H9B 2 0.216877 1.019180 0.608840 10.50000 -1.20000 AFIX 65 C10A 1 0.163563 0.953974 0.489634 10.50000 0.04291 0.02312 = 0.10141 -0.00776 0.03864 -0.00304 AFIX 43 H10B 2 0.154842 1.049405 0.464410 10.50000 -1.20000 AFIX 65 C11A 1 0.139430 0.829450 0.440801 10.50000 0.03425 0.00826 = 0.06475 0.00040 0.02247 -0.00208 AFIX 43 H11B 2 0.114562 0.841566 0.382905 10.50000 -1.20000 AFIX 0 PART 0 C12 1 0.041564 0.283717 0.101681 11.00000 0.02705 0.02323 = 0.03867 0.00292 0.01358 -0.00255 AFIX 43 H12A 2 0.038028 0.385860 0.108214 11.00000 -1.20000 AFIX 0 C13 1 0.059136 0.237302 0.039420 11.00000 0.02997 0.03880 = 0.03594 0.00387 0.01511 -0.00541 AFIX 43 H13A 2 0.067218 0.306776 0.004661 11.00000 -1.20000 AFIX 0 C14 1 0.064443 0.086553 0.029828 11.00000 0.02660 0.04528 = 0.02970 -0.00587 0.01392 -0.00603 AFIX 43 H14 2 0.076311 0.052683 -0.011518 11.00000 -1.20000 AFIX 0 C15A 1 0.052010 -0.014796 0.082122 11.00000 0.02413 0.03034 = 0.03127 -0.00982 0.01032 -0.00569 AFIX 43 H15 2 0.055345 -0.117262 0.076315 11.00000 -1.20000 AFIX 0 C16 1 0.034490 0.039373 0.143322 11.00000 0.01933 0.02110 = 0.02487 -0.00405 0.00513 -0.00290 C17 1 0.017901 -0.058576 0.199155 11.00000 0.01892 0.01881 = 0.02180 -0.00150 0.00436 0.00024 C18 1 0.019288 -0.214789 0.199265 11.00000 0.02781 0.01486 = 0.03464 -0.00531 0.00933 0.00105 AFIX 43 H18A 2 0.032823 -0.265858 0.166106 11.00000 -1.20000 AFIX 0 C19 1 0.000000 -0.291953 0.250000 10.50000 0.03100 0.01208 = 0.04124 0.00000 0.00602 0.00000 AFIX 43 H19A 2 0.000000 -0.396160 0.249999 10.50000 -1.20000 AFIX 0 DFIX 1.5 0.01 n4 c21 DFIX 1.5 0.01 n4 c21' DFIX 1.5 0.01 n4 c22' N4 3 0.191686 0.221600 0.309709 11.00000 0.02492 0.04701 = 0.03992 -0.00870 0.00801 0.00115 EADP o4 o4' EADP c20 c20' EADP c21 c21' EADP c22' c22 PART 1 O4 4 0.268277 0.208080 0.382356 10.50000 0.01316 0.06327 = 0.09303 0.04125 0.01690 -0.00469 C20 1 0.229905 0.141511 0.352433 10.50000 0.02852 0.05865 = 0.03236 0.01060 0.00967 0.00389 AFIX 43 H20 2 0.228609 0.038577 0.360309 10.50000 -1.20000 AFIX 0 C21 1 0.189145 0.382555 0.300662 10.50000 0.05991 0.19409 = 0.06001 0.01379 0.03319 0.00791 AFIX 137 H21A 2 0.167571 0.409301 0.237737 10.50000 -1.50000 H21B 2 0.217714 0.421653 0.310516 10.50000 -1.50000 H21C 2 0.180457 0.423849 0.347713 10.50000 -1.50000 AFIX 0 C22 1 0.148710 0.135835 0.280964 10.50000 0.02978 0.06786 = 0.05567 0.00113 0.00566 0.00095 AFIX 137 H22A 2 0.131070 0.146635 0.213318 10.50000 -1.50000 H22B 2 0.132567 0.174608 0.315080 10.50000 -1.50000 H22C 2 0.155175 0.031741 0.296223 10.50000 -1.50000 AFIX 0 PART 2 C22' 1 0.145218 0.252005 0.284003 10.50000 0.02978 0.06786 = 0.05567 0.00113 0.00566 0.00095 AFIX 137 H22D 2 0.136556 0.341758 0.246209 10.50000 -1.50000 H22E 2 0.140716 0.264891 0.341123 10.50000 -1.50000 H22F 2 0.127532 0.169551 0.247612 10.50000 -1.50000 AFIX 0 C21' 1 0.199815 0.238400 0.221322 10.50000 0.05991 0.19409 = 0.06001 0.01379 0.03319 0.00791 AFIX 137 H21D 2 0.176496 0.189123 0.168468 10.50000 -1.50000 H21E 2 0.227905 0.193955 0.232244 10.50000 -1.50000 H21F 2 0.200234 0.342847 0.206828 10.50000 -1.50000 AFIX 0 C20' 1 0.224219 0.223077 0.388903 10.50000 0.02852 0.05865 = 0.03236 0.01060 0.00967 0.00389 AFIX 43 H20' 2 0.218830 0.241915 0.442409 10.50000 -1.20000 AFIX 0 O4' 4 0.262310 0.202019 0.402069 10.50000 0.01316 0.06327 = 0.09303 0.04125 0.01690 -0.00469 PART 0 HKLF 4 REM C20ZB67_0m_b.res in C2 New: C2/c REM wR2 = 0.1701, GooF = S = 1.059, Restrained GooF = 1.064 for all data REM R1 = 0.0763 for 4298 Fo > 4sig(Fo) and 0.1230 for all 6337 data REM 315 parameters refined using 5 restraints END WGHT 0.0444 22.5877 REM Highest difference peak 1.313, deepest hole -1.046, 1-sigma level 0.092 Q1 1 0.2666 0.2622 0.4495 11.00000 0.05 0.72 Q2 1 0.0275 0.2368 0.2169 11.00000 0.05 0.63 Q3 1 0.0162 0.2536 0.3085 11.00000 0.05 0.59 Q4 1 0.1904 0.1221 0.2990 11.00000 0.05 0.46 Q5 1 0.0000 0.3341 0.2500 10.50000 0.05 0.44 Q6 1 0.0000 0.1578 0.2500 10.50000 0.05 0.42 Q7 1 0.1759 0.1963 0.7013 11.00000 0.05 0.41 Q8 1 0.0204 -0.1389 0.1991 11.00000 0.05 0.40 Q9 1 0.0674 0.1600 0.0499 11.00000 0.05 0.39 Q10 1 0.0387 0.2975 0.2827 11.00000 0.05 0.38 Q11 1 0.0015 0.1785 0.1792 11.00000 0.05 0.37 Q12 1 0.0330 0.1619 0.2622 11.00000 0.05 0.37 Q13 1 0.2130 0.1262 0.2612 11.00000 0.05 0.36 Q14 1 0.1569 0.1167 0.2434 11.00000 0.05 0.36 Q15 1 0.0273 -0.0219 0.1715 11.00000 0.05 0.36 Q16 1 0.2117 0.3683 0.2613 11.00000 0.05 0.35 Q17 1 0.0437 0.1811 0.2088 11.00000 0.05 0.33 Q18 1 0.0121 -0.2535 0.2360 11.00000 0.05 0.33 Q19 1 0.0383 0.1924 0.3841 11.00000 0.05 0.33 Q20 1 0.1392 0.2872 0.6383 11.00000 0.05 0.33 ; _shelx_res_checksum 4111 _shelx_hkl_file ; 4 0 0 446.96 13.60 -4 0 0 424.86 12.40 -4 0 0 427.36 13.10 -4 0 0 441.96 13.60 -4 0 0 411.96 12.90 4 0 0 412.46 12.30 4 0 0 425.16 13.10 -6 0 0 961.90 28.20 6 0 0 994.30 27.40 -6 0 0 975.40 29.30 6 0 0 994.70 29.50 6 0 0 968.00 28.40 -6 0 0 965.90 27.40 6 0 0 974.10 28.50 -6 0 0 991.80 28.70 -8 0 0 59.49 7.90 8 0 0 88.19 7.90 8 0 0 61.69 4.40 8 0 0 62.99 5.90 -8 0 0 66.29 4.70 -8 0 0 68.29 5.80 8 0 0 62.89 6.00 -8 0 0 65.19 5.80 -10 0 0 49.10 6.50 -10 0 0 46.10 5.40 10 0 0 48.30 4.00 10 0 0 41.70 5.50 10 0 0 46.80 5.50 -10 0 0 46.20 5.40 10 0 0 44.20 7.00 -10 0 0 51.89 4.40 -12 0 0 22.10 6.90 -12 0 0 34.00 6.10 12 0 0 34.30 6.30 -12 0 0 33.80 6.10 -12 0 0 26.00 4.30 12 0 0 28.70 6.70 12 0 0 33.40 5.80 12 0 0 33.10 4.40 -14 0 0 740.73 28.20 14 0 0 729.13 26.00 14 0 0 724.43 23.10 -14 0 0 709.83 26.10 -14 0 0 725.83 23.50 -14 0 0 718.63 25.20 14 0 0 720.43 25.70 -16 0 0 95.79 13.60 16 0 0 100.69 10.10 -16 0 0 102.29 10.20 16 0 0 100.09 10.70 16 0 0 119.09 13.40 -16 0 0 112.49 10.30 16 0 0 109.99 7.70 -16 0 0 114.89 8.20 18 0 0 2.70 6.50 -18 0 0 6.00 5.30 -18 0 0 1.80 5.20 -18 0 0 3.30 13.00 18 0 0 6.00 6.20 18 0 0 1.50 3.50 -18 0 0 9.20 6.30 18 0 0 4.00 5.20 -20 0 0 175.78 10.50 20 0 0 178.78 9.90 20 0 0 166.38 14.30 -20 0 0 181.88 12.90 20 0 0 186.68 12.70 -20 0 0 172.18 15.50 -20 0 0 189.38 12.60 -22 0 0 261.67 15.60 22 0 0 248.08 18.20 22 0 0 269.47 16.00 -22 0 0 252.07 16.20 -22 0 0 278.07 13.80 -22 0 0 263.37 19.90 22 0 0 268.27 12.90 24 0 0 44.20 10.60 24 0 0 63.59 10.20 -24 0 0 64.69 12.80 -24 0 0 67.39 8.90 -24 0 0 56.39 10.20 -24 0 0 64.79 10.60 24 0 0 53.39 7.50 26 0 0 584.54 22.20 -26 0 0 575.54 27.10 26 0 0 546.85 25.50 -26 0 0 563.04 30.10 26 0 0 483.55 28.30 -26 0 0 560.44 22.90 -26 0 0 593.34 25.70 28 0 0 1.60 7.80 28 0 0 -2.10 8.40 28 0 0 -2.10 4.50 -28 0 0 2.20 10.40 -28 0 0 2.20 6.20 -28 0 0 8.40 9.30 -30 0 0 4.50 6.10 -30 0 0 15.80 9.30 30 0 0 9.30 5.90 -30 0 0 6.70 11.20 30 0 0 3.20 7.10 32 0 0 19.30 9.30 -32 0 0 23.40 12.90 -32 0 0 33.60 7.90 -32 0 0 35.80 11.50 32 0 0 9.60 9.00 -32 0 0 25.10 10.20 -34 0 0 89.69 17.00 -34 0 0 110.09 12.10 -34 0 0 136.19 15.60 34 0 0 84.59 13.20 -36 0 0 57.59 13.50 36 0 0 57.19 8.80 -36 0 0 47.00 10.10 36 0 0 43.90 10.20 -38 0 0 18.10 11.90 38 0 0 31.90 10.60 -38 0 0 20.90 8.20 40 0 0 15.60 8.50 -40 0 0 20.30 9.70 -40 0 0 3.10 10.00 42 0 0 58.29 12.10 -42 0 0 44.50 13.20 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537.85 20.20 6 4 0 524.65 17.80 -6 4 0 538.35 22.40 -6 4 0 518.35 17.60 6 4 0 511.65 17.60 8 -4 0 269.67 14.70 -8 -4 0 277.27 13.70 8 -4 0 249.78 15.60 -8 -4 0 273.47 15.80 -8 -4 0 263.67 12.70 8 -4 0 276.87 12.70 8 4 0 277.57 13.70 -8 4 0 255.47 15.90 -8 4 0 285.47 11.00 8 4 0 257.37 11.40 -8 4 0 285.87 15.00 8 4 0 265.87 10.60 -8 4 0 279.27 11.50 -10 -4 0 177.78 11.10 10 -4 0 180.78 13.40 10 -4 0 187.08 10.50 -10 -4 0 181.58 13.30 10 -4 0 161.98 12.70 -10 -4 0 179.68 10.50 -10 4 0 180.28 13.00 -10 4 0 159.48 14.30 10 4 0 174.88 9.30 10 4 0 178.68 8.90 10 4 0 187.48 11.50 10 4 0 182.38 8.20 -10 4 0 179.68 8.20 -10 4 0 179.28 9.20 12 -4 0 255.47 15.80 -12 -4 0 265.57 13.10 12 -4 0 262.37 18.30 12 -4 0 277.07 13.10 -12 -4 0 273.87 13.70 12 4 0 258.17 14.10 12 4 0 288.77 10.60 -12 4 0 267.87 11.90 -12 4 0 261.17 16.60 12 4 0 273.17 10.80 -12 4 0 267.97 15.60 12 4 0 269.57 12.00 -12 4 0 264.67 10.50 14 -4 0 86.39 11.80 14 -4 0 77.29 7.70 14 -4 0 75.39 10.90 -14 -4 0 71.19 7.90 -14 -4 0 75.49 10.80 -14 -4 0 79.89 8.50 14 4 0 70.39 8.90 14 4 0 80.19 7.30 -14 4 0 76.29 7.10 -14 4 0 77.69 5.40 14 4 0 75.79 5.60 -14 4 0 79.79 10.20 16 -4 0 191.38 15.20 -16 -4 0 166.38 14.30 16 -4 0 187.38 14.80 -16 -4 0 187.18 13.20 16 -4 0 201.88 11.60 -16 4 0 197.98 10.90 16 4 0 202.78 13.30 -16 4 0 185.78 13.90 16 4 0 196.08 10.90 -16 4 0 181.48 16.70 -16 4 0 192.18 11.50 16 4 0 199.68 9.00 -18 -4 0 310.57 19.10 -18 -4 0 295.77 15.90 18 -4 0 295.87 19.00 -18 -4 0 312.37 16.10 18 -4 0 345.37 22.30 18 4 0 304.07 12.30 18 4 0 293.87 17.00 -18 4 0 308.77 14.70 -18 4 0 289.57 14.00 -18 4 0 298.07 18.00 18 4 0 298.27 14.40 -18 4 0 285.47 20.20 20 -4 0 109.29 14.20 -20 -4 0 130.99 15.00 20 -4 0 132.99 11.20 -20 -4 0 149.99 12.10 20 -4 0 113.39 15.10 -20 -4 0 129.39 11.60 -20 4 0 126.19 17.20 20 4 0 129.29 8.10 20 4 0 134.29 13.30 -20 4 0 132.59 10.50 -20 4 0 122.19 13.60 20 4 0 122.89 12.80 20 4 0 137.49 12.40 22 -4 0 36.70 10.40 22 -4 0 42.50 16.20 -22 -4 0 53.79 12.50 -22 -4 0 41.80 8.80 22 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42.40 11.70 30 4 0 78.89 10.10 -30 4 0 80.29 11.60 30 4 0 78.19 8.20 -30 4 0 65.99 12.10 -30 4 0 49.60 15.10 32 -4 0 73.09 13.10 -32 -4 0 62.29 13.70 -32 -4 0 42.90 9.60 -32 4 0 62.49 9.90 32 4 0 54.79 9.20 -32 4 0 72.39 11.70 -32 4 0 91.29 16.90 32 4 0 69.29 8.40 -34 -4 0 27.60 8.30 34 -4 0 37.50 11.00 -34 -4 0 45.00 13.20 -34 4 0 34.30 9.70 34 4 0 32.80 6.60 -34 4 0 36.70 8.70 -34 4 0 35.40 13.20 34 4 0 27.70 7.80 -36 -4 0 23.10 11.00 -36 -4 0 33.10 9.90 36 -4 0 32.60 11.80 -36 4 0 31.10 9.90 36 4 0 44.10 6.80 -36 4 0 36.70 12.30 -36 4 0 17.60 8.40 36 4 0 36.40 8.20 36 4 0 26.30 8.90 -38 -4 0 29.90 9.50 -38 -4 0 50.59 13.40 38 -4 0 31.70 11.90 -38 4 0 22.60 6.40 -38 4 0 21.10 8.80 -38 4 0 15.10 11.70 40 -4 0 15.90 11.30 -40 -4 0 9.90 12.70 -40 -4 0 6.40 10.40 -40 4 0 27.00 10.50 -40 4 0 6.40 8.20 1 -5 0 560.14 20.70 -1 -5 0 560.84 23.80 1 -5 0 561.44 24.30 -1 -5 0 571.84 24.00 1 -5 0 541.55 23.40 -1 -5 0 548.85 20.50 -1 5 0 581.64 21.60 1 5 0 580.14 21.00 -1 5 0 572.84 18.70 1 5 0 555.84 19.80 1 5 0 556.24 18.50 -1 5 0 599.34 21.10 -1 5 0 594.54 20.00 1 5 0 560.84 20.80 -3 -5 0 49.90 8.90 -3 -5 0 60.69 10.40 3 -5 0 66.89 9.30 3 -5 0 54.89 7.00 -3 -5 0 56.99 7.50 3 5 0 44.50 6.10 3 5 0 64.09 8.30 3 5 0 61.19 6.00 -3 5 0 51.49 7.90 -3 5 0 52.39 6.10 -3 5 0 48.60 7.50 -3 5 0 43.10 5.40 -5 -5 0 -1.20 3.80 5 -5 0 1.60 4.00 -5 -5 0 -6.30 6.70 -5 -5 0 -4.40 4.80 5 -5 0 -3.80 5.30 -5 5 0 -0.70 4.50 5 5 0 2.40 3.10 -5 5 0 2.40 3.50 5 5 0 -1.20 5.00 -5 5 0 0.10 3.40 -5 5 0 4.80 5.50 5 5 0 1.60 3.30 7 -5 0 -3.30 5.10 -7 -5 0 -2.60 6.70 7 -5 0 -0.30 3.90 -7 -5 0 0.20 4.00 7 -5 0 1.70 4.30 -7 -5 0 2.60 5.00 -7 5 0 -1.10 3.10 7 5 0 3.90 3.10 7 5 0 1.80 5.00 7 5 0 2.10 3.00 -7 5 0 -0.10 4.30 -7 5 0 2.30 3.20 -9 -5 0 8.30 5.30 9 -5 0 4.20 5.40 -9 -5 0 2.00 9.80 9 -5 0 -2.60 5.80 -9 -5 0 3.30 4.10 -9 5 0 0.00 5.20 9 5 0 4.70 3.20 -9 5 0 1.80 3.50 -9 5 0 2.50 3.40 9 5 0 3.20 4.90 9 5 0 6.60 3.00 -9 5 0 -3.60 6.20 11 -5 0 7.30 7.00 11 -5 0 3.10 4.50 11 -5 0 7.50 6.50 -11 -5 0 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0 65.99 12.70 -20 -6 0 90.89 12.10 -20 -6 0 81.19 10.40 -20 6 0 103.59 10.30 -20 6 0 103.19 15.20 -20 6 0 94.09 13.90 20 6 0 68.49 11.60 -22 -6 0 20.10 8.60 22 -6 0 11.20 9.70 -22 -6 0 17.10 11.40 -22 -6 0 22.20 7.90 22 -6 0 26.80 10.10 -22 6 0 21.90 9.20 -22 6 0 15.30 10.70 -22 6 0 13.90 6.80 24 -6 0 3.10 9.70 24 -6 0 -4.00 12.60 -24 -6 0 13.70 7.20 -24 -6 0 18.10 11.00 24 6 0 5.40 7.80 -24 6 0 11.30 6.60 -24 6 0 4.20 9.90 -26 -6 0 6.90 7.10 26 -6 0 15.60 8.90 26 -6 0 -5.80 8.70 -26 -6 0 21.30 7.40 -26 -6 0 12.20 10.80 -26 6 0 3.00 9.80 -26 6 0 21.90 10.70 -26 6 0 15.90 6.40 -28 -6 0 23.80 8.70 -28 -6 0 9.90 10.10 28 -6 0 12.20 16.30 -28 6 0 16.00 6.90 -28 6 0 30.20 12.00 -30 -6 0 19.00 8.50 30 -6 0 15.60 10.00 -30 -6 0 11.40 10.80 -30 6 0 15.50 7.40 -30 6 0 25.60 11.00 -32 -6 0 29.20 9.60 -32 -6 0 20.90 10.00 32 -6 0 13.70 11.50 -32 6 0 22.00 7.80 32 6 0 38.70 10.60 -32 6 0 35.00 12.20 -34 -6 0 22.60 11.20 34 -6 0 24.00 12.40 -34 -6 0 10.60 8.90 34 6 0 19.00 10.40 -34 6 0 5.50 6.30 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4.70 6.10 9 7 0 6.10 7.60 -11 -7 0 148.09 18.30 -11 -7 0 142.29 13.60 11 -7 0 111.99 11.10 11 -7 0 103.89 14.60 -11 -7 0 95.19 10.50 11 -7 0 103.59 14.60 11 7 0 97.49 11.50 -11 7 0 115.69 13.00 11 7 0 118.39 10.20 -11 7 0 107.99 8.90 -11 7 0 103.69 9.20 13 -7 0 5.00 6.10 -13 -7 0 11.20 7.60 13 -7 0 5.30 7.60 -13 -7 0 -2.40 10.20 13 -7 0 -2.50 6.40 -13 -7 0 1.70 5.50 -13 7 0 4.60 6.90 -13 7 0 1.60 5.00 13 7 0 1.20 4.30 -13 7 0 -6.20 8.10 13 7 0 5.00 6.80 -13 7 0 2.30 4.60 15 -7 0 28.20 10.40 15 -7 0 21.40 9.30 15 -7 0 23.90 8.30 -15 -7 0 29.10 9.20 -15 -7 0 22.60 10.90 -15 -7 0 36.50 7.50 -15 7 0 20.30 8.80 15 7 0 24.40 5.80 -15 7 0 13.60 10.40 -15 7 0 30.40 6.10 15 7 0 31.90 8.60 -15 7 0 31.20 6.60 -17 -7 0 86.19 13.10 -17 -7 0 64.99 14.40 -17 -7 0 74.79 10.10 17 -7 0 53.69 12.70 17 -7 0 47.00 11.10 17 -7 0 64.89 15.90 17 7 0 60.59 8.40 -17 7 0 80.39 9.50 17 7 0 64.99 11.40 -17 7 0 62.39 12.80 -17 7 0 53.09 11.70 -17 7 0 64.39 7.90 19 -7 0 17.90 9.90 -19 -7 0 31.20 12.30 19 -7 0 44.10 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15.40 8.50 -10 -8 0 18.20 11.10 10 -8 0 18.30 7.10 -10 8 0 15.20 6.70 -10 8 0 17.90 5.80 10 8 0 4.30 7.60 -10 8 0 23.00 7.40 10 8 0 20.70 8.00 10 8 0 11.90 6.00 -12 -8 0 64.09 10.10 12 -8 0 41.50 12.00 12 -8 0 47.40 10.50 -12 -8 0 44.00 13.30 -12 -8 0 72.99 12.90 12 -8 0 48.80 10.40 12 8 0 48.90 9.70 -12 8 0 37.40 7.70 12 8 0 59.39 11.10 12 8 0 56.49 8.20 -12 8 0 61.89 11.10 -12 8 0 49.00 7.50 14 -8 0 93.79 15.20 14 -8 0 96.99 11.50 -14 -8 0 113.39 16.20 14 -8 0 82.89 13.50 -14 -8 0 92.79 10.40 -14 -8 0 103.09 14.90 -14 8 0 122.49 15.90 -14 8 0 98.99 9.70 14 8 0 101.49 9.80 14 8 0 105.89 12.20 -14 8 0 100.29 13.80 14 8 0 74.09 11.00 -14 8 0 102.19 9.80 16 -8 0 85.19 11.80 16 -8 0 108.09 16.60 -16 -8 0 115.59 14.40 16 -8 0 77.09 13.60 -16 -8 0 97.79 10.90 -16 -8 0 112.39 17.70 -16 8 0 103.39 10.20 -16 8 0 106.89 13.30 16 8 0 92.49 9.60 -16 8 0 109.49 15.80 -16 8 0 91.69 9.70 16 8 0 89.89 11.50 -18 -8 0 135.79 14.70 18 -8 0 126.79 16.60 18 -8 0 93.29 15.50 -18 -8 0 141.79 17.80 -18 -8 0 150.88 14.60 -18 8 0 150.28 18.10 18 8 0 133.79 14.20 18 8 0 133.19 10.50 -18 8 0 116.49 14.90 18 8 0 138.39 14.00 -18 8 0 125.39 11.00 -18 8 0 127.99 10.20 -20 -8 0 211.78 16.50 -20 -8 0 250.27 26.00 20 -8 0 180.98 21.60 -20 -8 0 226.28 18.40 20 -8 0 257.57 21.60 -20 8 0 227.78 14.20 20 8 0 264.77 17.50 20 8 0 254.97 13.60 -20 8 0 237.98 12.80 20 8 0 215.28 26.90 -20 8 0 250.77 22.30 -22 -8 0 181.78 19.90 -22 -8 0 178.78 17.30 22 -8 0 210.78 20.10 -22 -8 0 196.98 20.40 22 -8 0 145.89 19.80 -22 8 0 180.28 18.60 -22 8 0 201.48 13.40 22 8 0 216.58 16.20 -22 8 0 215.48 21.40 24 -8 0 -10.60 9.50 24 -8 0 33.60 11.10 -24 -8 0 22.90 11.90 -24 -8 0 6.60 12.10 24 8 0 12.40 8.50 -24 8 0 14.10 11.60 -24 8 0 14.60 7.10 -26 -8 0 16.50 9.70 -26 -8 0 7.40 7.70 26 -8 0 22.30 10.00 26 8 0 15.30 9.80 -26 8 0 7.70 6.80 28 -8 0 9.90 9.80 -28 -8 0 18.80 11.20 -28 -8 0 24.40 10.70 28 8 0 24.30 10.20 -28 8 0 18.50 7.20 -30 -8 0 29.40 11.40 -30 -8 0 21.30 9.60 30 -8 0 27.50 10.60 30 8 0 54.19 12.50 -30 8 0 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14.50 -10 -10 0 67.79 14.10 -10 -10 0 55.49 14.20 -10 -10 0 72.49 17.30 -10 10 0 69.59 8.50 -10 10 0 53.89 10.10 10 10 0 41.20 9.50 -10 10 0 48.50 9.60 10 10 0 59.49 9.50 -12 -10 0 16.30 9.70 -12 -10 0 24.90 11.20 12 -10 0 35.80 10.70 -12 10 0 30.10 6.60 -12 10 0 31.20 8.00 -12 10 0 25.90 8.00 12 10 0 16.90 6.60 12 10 0 13.70 7.10 12 10 0 27.60 8.90 14 -10 0 10.10 9.40 -14 10 0 19.30 6.10 14 10 0 18.10 8.00 -14 10 0 13.50 8.30 -14 10 0 22.30 8.50 14 10 0 14.30 6.40 -16 -10 0 68.29 15.40 16 -10 0 75.79 13.10 -16 -10 0 72.19 15.40 16 10 0 50.29 10.90 16 10 0 46.70 7.80 -16 10 0 47.80 7.90 -16 10 0 62.49 10.10 -18 -10 0 42.80 12.30 18 -10 0 35.90 12.60 -18 -10 0 33.50 11.50 -18 10 0 33.30 8.20 18 10 0 30.10 7.00 -18 10 0 33.00 7.40 18 10 0 27.30 9.30 -20 -10 0 15.90 8.60 -20 -10 0 10.20 8.40 20 -10 0 19.30 10.20 -20 10 0 -0.90 9.90 -20 10 0 -4.30 5.40 20 10 0 8.50 8.60 -20 10 0 12.20 7.50 22 -10 0 6.30 10.50 -22 -10 0 2.40 7.70 -22 -10 0 14.10 8.40 22 10 0 7.20 3.60 -22 10 0 4.80 6.10 22 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8.20 -24 -6 19 -9.80 11.20 24 -6 -19 -5.60 7.70 -24 -6 19 -0.40 16.80 -24 6 19 -7.40 23.50 -24 6 19 17.40 8.40 22 -6 -19 6.90 6.90 22 -6 -19 -19.70 12.20 -22 -6 19 -11.80 11.00 -22 6 19 13.40 11.90 -22 6 19 -14.60 11.80 -20 -6 19 -13.80 10.60 20 -6 -19 5.30 6.20 -20 6 19 -19.30 11.00 18 -6 -19 30.00 9.30 -18 -6 19 -9.20 10.50 -18 6 19 -18.80 11.20 16 -6 -19 28.30 9.80 -16 -6 19 1.40 11.60 -16 6 19 -2.70 12.60 -16 6 19 0.30 10.40 14 -6 -19 27.80 10.90 -14 -6 19 1.50 12.60 -14 6 19 19.10 11.70 -14 6 19 10.20 14.00 12 -6 -19 13.10 9.10 -12 6 19 -4.90 12.40 -12 6 19 -7.00 7.30 10 -6 -19 21.50 10.00 -10 -6 19 0.10 7.90 -10 6 19 18.30 14.90 -10 6 19 6.20 9.30 -36 0 20 -2.90 11.40 -36 0 20 19.90 7.10 -34 0 20 15.90 7.60 -34 0 20 2.90 24.10 -32 0 20 9.10 12.30 -30 0 20 -3.80 6.40 -30 0 20 -10.60 11.50 -28 0 20 25.40 15.30 -28 0 20 47.10 10.10 -26 0 20 54.89 9.80 -26 0 20 49.00 18.10 -24 0 20 4.40 11.90 -24 0 20 7.90 7.30 -22 0 20 -5.80 11.40 -22 0 20 0.80 5.80 -20 0 20 12.10 13.60 -20 0 20 -3.80 7.00 -18 0 20 33.10 16.40 -16 0 20 6.00 13.30 -14 0 20 18.80 15.70 -14 0 20 19.50 9.80 -12 0 20 57.69 11.90 -10 0 20 26.30 10.10 -8 0 20 20.50 10.60 -6 0 20 0.80 7.80 -4 0 20 5.80 8.80 -2 0 20 27.20 10.50 -35 -1 20 14.10 6.50 -35 1 20 4.40 6.40 -35 1 20 5.40 12.80 -33 -1 20 16.20 5.90 -33 -1 20 -10.50 11.60 -33 1 20 -0.20 6.80 -33 1 20 -14.20 21.40 -31 -1 20 19.70 6.30 -31 -1 20 -14.80 10.80 -31 1 20 4.50 12.10 -31 1 20 22.40 6.90 -29 -1 20 -6.60 11.30 -29 -1 20 -0.70 11.10 -29 -1 20 23.40 6.30 -29 1 20 1.90 10.80 -29 1 20 18.30 7.60 -27 -1 20 20.20 6.60 -27 -1 20 -2.20 11.80 -27 1 20 4.80 13.60 -27 1 20 8.70 7.10 -25 -1 20 16.00 7.00 -25 -1 20 2.00 11.80 -25 1 20 15.40 8.00 -25 1 20 1.40 11.70 -23 -1 20 6.20 5.90 -23 -1 20 -24.90 11.50 -23 1 20 1.40 12.70 -23 1 20 -1.30 7.20 -21 -1 20 9.90 12.50 -21 -1 20 15.40 7.60 -21 1 20 2.60 13.20 -21 1 20 2.30 7.50 -19 -1 20 14.20 7.30 -19 -1 20 24.10 14.30 -19 1 20 10.30 12.70 -19 1 20 23.00 8.40 -17 -1 20 -6.00 14.20 -17 -1 20 -20.60 11.70 -17 -1 20 4.10 6.60 -17 1 20 -2.10 10.40 -17 1 20 9.50 8.00 -15 -1 20 12.70 13.30 -15 -1 20 8.90 6.90 -15 1 20 8.70 17.70 -15 1 20 9.80 7.20 -13 -1 20 19.70 8.30 -13 1 20 8.80 7.30 -13 1 20 -6.00 12.10 -11 -1 20 -1.10 7.40 -11 1 20 3.90 8.10 -9 -1 20 17.70 9.20 -9 1 20 1.20 7.20 -7 -1 20 37.60 9.60 -7 1 20 23.60 9.30 -5 -1 20 28.10 10.10 -5 1 20 12.50 8.10 -3 -1 20 8.70 9.60 -3 1 20 -2.30 9.20 -1 -1 20 4.70 9.90 -1 1 20 18.60 8.70 -34 -2 20 14.80 6.00 -34 -2 20 9.60 13.40 -34 -2 20 -17.30 19.00 -34 2 20 5.90 12.80 -34 2 20 5.00 6.30 -32 -2 20 3.10 13.90 -32 -2 20 0.00 11.40 -32 2 20 18.30 7.40 -32 2 20 -1.40 15.40 -30 -2 20 18.10 6.60 -30 -2 20 9.90 14.00 -30 2 20 8.60 6.70 -30 2 20 -6.60 13.10 -28 -2 20 3.00 12.90 -28 2 20 -0.90 6.60 -28 2 20 -7.00 11.60 -26 -2 20 -34.40 20.10 -26 -2 20 18.60 6.40 -26 -2 20 20.30 14.90 -26 2 20 8.30 14.60 -26 2 20 18.60 8.40 -24 -2 20 6.20 6.90 -24 -2 20 -10.70 11.60 -24 2 20 21.00 8.40 -24 2 20 -4.80 11.10 -22 -2 20 2.50 6.30 -22 -2 20 -3.80 11.80 -22 2 20 13.20 7.70 -22 2 20 -5.70 11.50 -20 -2 20 -0.90 6.50 -20 -2 20 13.40 12.90 -20 2 20 -7.10 12.50 -20 2 20 11.30 7.80 -18 -2 20 -7.30 10.90 -18 -2 20 19.70 14.10 -18 -2 20 -4.30 6.50 -18 2 20 3.30 7.30 -18 2 20 2.60 12.80 -16 -2 20 3.90 13.20 -16 -2 20 13.70 7.30 -16 2 20 17.30 8.50 -16 2 20 23.10 14.00 -14 -2 20 2.20 13.10 -14 -2 20 -14.30 7.90 -14 2 20 -0.40 7.90 -14 2 20 14.70 15.20 -12 -2 20 10.00 8.40 -12 2 20 6.80 13.10 -12 2 20 11.40 8.80 -10 -2 20 2.60 12.20 -10 2 20 2.00 7.30 -8 -2 20 9.60 8.40 -8 2 20 12.90 8.10 -4 -2 20 -3.00 7.90 -4 2 20 11.00 8.70 -2 -2 20 8.90 9.60 -2 2 20 7.50 10.00 -33 -3 20 -16.10 10.50 -33 -3 20 -13.30 11.20 -33 3 20 23.10 8.00 -31 -3 20 9.70 11.40 -31 -3 20 1.30 12.40 -31 3 20 5.70 7.50 -31 3 20 -20.30 10.80 -29 -3 20 4.80 12.00 -29 3 20 11.90 24.80 -29 3 20 11.00 7.20 -27 -3 20 -7.20 11.10 -27 3 20 16.90 7.60 -27 3 20 1.20 13.20 -25 -3 20 16.20 14.00 -25 3 20 22.10 8.20 -25 3 20 8.40 13.30 -23 -3 20 3.00 12.70 -23 3 20 -4.60 12.00 -23 3 20 22.80 7.50 -21 -3 20 15.10 14.50 -21 3 20 -0.50 12.90 -21 3 20 -5.20 7.50 -19 -3 20 0.00 12.60 -19 3 20 -17.00 11.00 -19 3 20 4.50 7.40 -17 -3 20 -1.30 7.80 -17 -3 20 -9.20 12.10 -17 3 20 9.10 13.60 -17 3 20 -0.20 6.80 -15 -3 20 -15.40 8.40 -15 -3 20 12.20 13.10 -15 -3 20 12.20 7.30 -15 3 20 1.70 14.20 -15 3 20 14.50 9.20 -13 -3 20 10.50 7.10 -13 -3 20 -20.20 10.20 -13 3 20 0.40 7.40 -13 3 20 -6.30 12.40 -11 -3 20 1.90 7.50 -11 3 20 -5.30 13.20 -11 3 20 19.30 7.80 -9 -3 20 12.80 13.80 -9 3 20 10.60 8.80 -9 3 20 -0.10 12.90 -7 -3 20 10.10 9.60 -7 3 20 26.50 10.00 -5 -3 20 40.40 10.00 -5 3 20 -4.70 7.90 -30 -4 20 12.10 11.70 -30 -4 20 7.40 12.80 -30 4 20 -10.30 12.10 -30 4 20 27.40 9.10 -28 -4 20 12.00 9.40 -28 -4 20 3.60 13.40 -28 4 20 3.20 13.40 -28 4 20 26.50 9.60 -26 -4 20 0.60 13.50 -26 -4 20 17.20 10.80 -26 4 20 18.60 8.80 -26 4 20 -20.60 21.10 -24 -4 20 11.90 8.90 -24 -4 20 -16.90 10.90 -24 4 20 8.50 7.60 -24 4 20 -17.30 18.70 -22 -4 20 0.60 14.00 -22 4 20 14.80 8.30 -22 4 20 -12.80 10.80 -18 -4 20 18.90 13.20 -18 4 20 15.30 13.90 -18 4 20 12.30 9.00 -16 -4 20 9.60 15.00 -16 4 20 14.70 8.50 -16 4 20 11.70 12.90 -14 -4 20 1.50 13.80 -14 -4 20 9.00 7.30 -14 4 20 1.90 13.40 -14 4 20 13.90 8.40 -12 -4 20 10.60 8.90 -12 4 20 35.80 16.00 -12 4 20 -4.70 7.10 -10 -4 20 -1.30 8.00 -10 4 20 6.70 9.30 -10 4 20 -12.60 15.80 8 -4 -20 -8.80 6.20 8 -4 -20 -24.70 12.80 -8 -4 20 1.40 9.30 -23 -5 20 -23.40 12.10 -23 -5 20 1.80 9.00 -23 5 20 9.20 13.20 -23 5 20 -12.30 14.50 -21 -5 20 -10.30 11.70 -21 5 20 -22.90 21.90 -21 5 20 10.40 10.70 -19 -5 20 3.70 12.10 -19 5 20 1.80 9.20 -17 -5 20 -12.90 11.80 -17 5 20 10.60 12.60 15 -5 -20 -2.50 6.10 -15 -5 20 2.30 12.90 -13 -5 20 -10.70 7.30 -13 5 20 -35.00 21.20 -13 5 20 -8.30 7.70 -32 0 21 23.60 7.50 -30 0 21 2.70 7.80 -30 0 21 -16.50 11.40 -28 0 21 6.80 22.00 -28 0 21 10.30 7.30 -26 0 21 23.20 9.00 -26 0 21 19.00 17.00 -24 0 21 8.40 6.30 -24 0 21 -4.30 13.30 -22 0 21 7.40 7.10 -22 0 21 1.30 13.50 -20 0 21 7.50 13.20 -20 0 21 21.80 8.80 -18 0 21 8.90 7.00 -18 0 21 18.80 13.00 -16 0 21 1.20 12.80 -16 0 21 7.20 7.30 -14 0 21 20.10 15.30 -14 0 21 4.20 7.50 -12 0 21 -0.30 7.30 -10 0 21 -10.30 7.70 -8 0 21 -0.60 9.50 -6 0 21 9.70 9.10 -31 -1 21 10.50 7.80 -31 1 21 17.20 7.10 -31 1 21 -4.60 11.70 -29 -1 21 39.30 8.40 -29 -1 21 6.80 25.10 -29 1 21 14.90 7.70 -29 1 21 19.20 14.20 -27 -1 21 14.30 8.10 -27 -1 21 -1.60 16.70 -27 1 21 34.00 8.60 -27 1 21 6.30 18.50 -25 -1 21 4.50 12.60 -25 -1 21 10.20 7.50 -25 1 21 14.20 8.60 -25 1 21 1.80 20.40 -23 -1 21 26.90 14.40 -23 -1 21 23.90 8.80 -23 1 21 0.00 16.80 -23 1 21 25.30 8.70 -21 -1 21 0.70 12.90 -21 -1 21 7.60 6.80 -21 1 21 10.90 7.60 -21 1 21 8.70 13.00 -19 -1 21 29.00 12.80 -19 -1 21 4.50 12.70 -19 1 21 4.60 13.30 -19 1 21 11.80 7.50 -17 -1 21 23.80 9.40 -17 -1 21 -14.60 11.70 -17 1 21 34.40 9.80 -17 1 21 10.30 14.30 -15 -1 21 9.70 16.00 -15 -1 21 24.00 8.40 -15 1 21 9.40 8.40 -13 -1 21 -1.00 7.90 -13 -1 21 2.00 14.90 -13 1 21 14.70 8.50 -11 -1 21 3.60 7.50 -11 1 21 5.80 15.30 -11 1 21 8.80 8.80 -9 -1 21 4.40 8.80 -9 1 21 2.80 8.60 -7 -1 21 -10.50 8.50 -7 1 21 10.10 9.30 -30 -2 21 -5.60 15.40 -30 -2 21 15.40 6.80 -30 2 21 3.10 6.00 -28 -2 21 -17.90 16.40 -28 -2 21 36.00 12.90 -28 -2 21 32.70 7.20 -28 2 21 -17.60 14.20 -28 2 21 29.40 8.50 -26 -2 21 2.00 6.00 -26 -2 21 -6.90 12.20 -26 2 21 0.00 15.50 -26 2 21 10.30 7.90 -24 -2 21 -31.50 11.90 -24 -2 21 -18.00 12.90 -24 -2 21 4.50 6.60 -24 2 21 -10.60 13.40 -24 2 21 5.10 7.70 -22 -2 21 -27.30 11.30 -22 -2 21 -7.80 13.00 -22 -2 21 7.10 7.90 -22 2 21 -0.90 7.20 -20 -2 21 -9.80 11.80 -20 -2 21 8.40 6.30 -20 2 21 -0.40 26.00 -20 2 21 16.20 8.80 -18 -2 21 5.00 14.90 -18 -2 21 4.60 8.10 -18 2 21 18.20 8.70 -16 -2 21 15.80 16.10 -16 -2 21 11.40 8.70 -16 2 21 19.40 8.80 -16 2 21 25.30 27.90 -14 -2 21 -20.00 14.40 -14 -2 21 0.60 7.80 -14 2 21 -8.60 24.30 -14 2 21 4.80 8.50 -12 -2 21 5.60 7.80 -12 2 21 -0.40 15.20 -12 2 21 1.70 8.40 -10 -2 21 -2.10 7.90 -10 2 21 0.90 10.60 -10 2 21 7.30 15.20 -8 2 21 19.50 10.40 -27 -3 21 -8.20 12.90 -27 3 21 26.00 9.20 -27 3 21 4.90 15.00 -25 -3 21 9.60 12.80 -25 3 21 -5.90 14.00 -25 3 21 20.30 8.50 -23 -3 21 -0.10 12.70 -23 3 21 17.70 8.50 -23 3 21 -4.30 14.70 -21 -3 21 12.80 14.00 -21 -3 21 30.70 8.50 -21 3 21 4.00 14.30 -21 3 21 16.60 9.00 -19 -3 21 5.10 7.20 -19 -3 21 8.70 14.80 -19 3 21 4.50 16.50 -19 3 21 -2.40 7.90 -17 -3 21 23.30 8.30 -17 -3 21 8.30 15.90 -17 3 21 11.00 14.20 -17 3 21 9.30 8.90 -15 -3 21 -11.40 16.10 -15 -3 21 1.20 7.80 -15 3 21 -0.40 13.20 -15 3 21 3.20 8.20 -11 3 21 13.70 9.70 -22 0 22 2.90 7.40 -20 0 22 8.70 14.30 -20 0 22 15.80 7.80 -18 0 22 15.60 9.70 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 13353 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.000000 0.24553(6) 0.250000 0.02030(14) Uani 1 2 d S T P . . N1 N 0.14338(10) 0.3824(4) 0.5526(2) 0.0341(7) Uani 1 1 d . U . . . H1A H 0.171573 0.373933 0.570248 0.041 Uiso 1 1 calc R U . . . O1 O 0.04610(7) 0.3889(2) 0.32994(17) 0.0276(5) Uani 1 1 d . . . . . O2 O 0.08236(8) 0.1939(3) 0.41889(18) 0.0294(6) Uani 1 1 d . . . . . C2 C 0.11563(11) 0.4344(4) 0.4591(2) 0.0246(6) Uani 1 1 d . U . . . O3 O 0.08730(10) 0.3765(3) 0.5990(2) 0.0424(7) Uani 1 1 d . . . . . N2 N 0.02940(9) 0.1878(3) 0.1531(2) 0.0244(6) Uani 1 1 d . . . . . N3 N 0.000000 0.0144(4) 0.250000 0.0194(7) Uani 1 2 d S T P . . C1 C 0.07835(11) 0.3291(4) 0.3989(2) 0.0215(6) Uani 1 1 d . . . . . C3 C 0.12534(15) 0.3459(5) 0.6143(3) 0.0405(9) Uani 1 1 d . . . . . C4 C 0.15604(19) 0.2632(8) 0.7034(3) 0.0751(18) Uani 1 1 d . . . . . H4A H 0.159730 0.161866 0.687090 0.113 Uiso 1 1 calc R U . . . H4B H 0.143440 0.262848 0.749173 0.113 Uiso 1 1 calc R U . . . H4C H 0.184459 0.312214 0.730640 0.113 Uiso 1 1 calc R U . . . C5 C 0.12170(11) 0.5626(4) 0.4219(3) 0.0296(8) Uani 1 1 d . . . . . H5A H 0.098549 0.585182 0.362988 0.035 Uiso 1 1 calc R U . A 1 C6 C 0.15785(18) 0.6781(9) 0.4549(5) 0.038(3) Uani 0.5 1 d G . P B 1 C7 C 0.2023(2) 0.6379(6) 0.5039(5) 0.042(2) Uani 0.5 1 d G . P B 1 H7A H 0.210420 0.537310 0.510681 0.051 Uiso 0.5 1 calc R U P B 1 C8 C 0.23467(18) 0.7480(8) 0.5427(5) 0.067(3) Uani 0.5 1 d G . P B 1 H8A H 0.264422 0.721082 0.575495 0.080 Uiso 0.5 1 calc R U P B 1 C9 C 0.2226(3) 0.8983(7) 0.5326(6) 0.082(5) Uani 0.5 1 d G . P B 1 H9A H 0.244208 0.971950 0.558554 0.099 Uiso 0.5 1 calc R U P B 1 C10 C 0.1781(3) 0.9385(7) 0.4836(7) 0.079(6) Uani 0.5 1 d G . P B 1 H10A H 0.169992 1.039046 0.476799 0.095 Uiso 0.5 1 calc R U P B 1 C11 C 0.1457(2) 0.8284(10) 0.4448(6) 0.050(5) Uani 0.5 1 d G . P B 1 H11A H 0.115990 0.855275 0.411985 0.060 Uiso 0.5 1 calc R U P B 1 C6A C 0.15247(17) 0.6868(6) 0.4785(4) 0.0214(18) Uani 0.5 1 d G . P B 2 C7A C 0.18963(16) 0.6687(5) 0.5650(4) 0.0305(15) Uani 0.5 1 d G . P B 2 H7B H 0.198355 0.573277 0.590261 0.037 Uiso 0.5 1 calc R U P B 2 C8A C 0.21377(15) 0.7932(6) 0.6139(4) 0.041(2) Uani 0.5 1 d G . P B 2 H8B H 0.238634 0.781117 0.671765 0.049 Uiso 0.5 1 calc R U P B 2 C9A C 0.20073(19) 0.9359(5) 0.5762(5) 0.054(3) Uani 0.5 1 d G . P B 2 H9B H 0.216877 1.019180 0.608840 0.065 Uiso 0.5 1 calc R U P B 2 C10A C 0.1636(2) 0.9540(5) 0.4896(6) 0.053(4) Uani 0.5 1 d G . P B 2 H10B H 0.154842 1.049405 0.464410 0.064 Uiso 0.5 1 calc R U P B 2 C11A C 0.13943(19) 0.8294(7) 0.4408(4) 0.035(4) Uani 0.5 1 d G . P B 2 H11B H 0.114562 0.841566 0.382905 0.042 Uiso 0.5 1 calc R U P B 2 C12 C 0.04156(11) 0.2837(4) 0.1017(3) 0.0298(8) Uani 1 1 d . . . . . H12A H 0.038028 0.385860 0.108214 0.036 Uiso 1 1 calc R U . . . C13 C 0.05914(12) 0.2373(5) 0.0394(3) 0.0345(8) Uani 1 1 d . . . . . H13A H 0.067218 0.306776 0.004661 0.041 Uiso 1 1 calc R U . . . C14 C 0.06444(12) 0.0866(5) 0.0298(3) 0.0332(8) Uani 1 1 d . . . . . H14 H 0.076311 0.052683 -0.011518 0.040 Uiso 1 1 calc R U . . . C15A C 0.05201(11) -0.0148(4) 0.0821(3) 0.0291(7) Uani 1 1 d . . . . . H15 H 0.055345 -0.117262 0.076315 0.035 Uiso 1 1 calc R U . . . C16 C 0.03449(10) 0.0394(4) 0.1433(2) 0.0232(7) Uani 1 1 d . . . . . C17 C 0.01790(10) -0.0586(3) 0.1992(2) 0.0213(6) Uani 1 1 d . . . . . C18 C 0.01929(11) -0.2148(3) 0.1993(3) 0.0271(7) Uani 1 1 d . . . . . H18A H 0.032823 -0.265858 0.166106 0.033 Uiso 1 1 calc R U . . . C19 C 0.000000 -0.2920(5) 0.250000 0.0313(12) Uani 1 2 d S T P . . H19A H 0.000000 -0.396160 0.249999 0.038 Uiso 1 2 calc R U P . . N4 N 0.19169(10) 0.2216(4) 0.3097(2) 0.0393(8) Uani 1 1 d D U . . . O4 O 0.2683(7) 0.208(3) 0.382(2) 0.058(3) Uani 0.5 1 d . . P C 1 C20 C 0.2299(3) 0.1415(11) 0.3524(6) 0.0410(14) Uani 0.5 1 d . . P C 1 H20 H 0.228609 0.038577 0.360309 0.049 Uiso 0.5 1 calc R U P C 1 C21 C 0.1891(4) 0.3826(11) 0.3007(9) 0.102(4) Uani 0.5 1 d D . P C 1 H21A H 0.167571 0.409301 0.237737 0.153 Uiso 0.5 1 calc R U P C 1 H21B H 0.217714 0.421653 0.310516 0.153 Uiso 0.5 1 calc R U P C 1 H21C H 0.180457 0.423849 0.347713 0.153 Uiso 0.5 1 calc R U P C 1 C22 C 0.1487(3) 0.1358(13) 0.2810(8) 0.0554(17) Uani 0.5 1 d . . P C 1 H22A H 0.131070 0.146635 0.213318 0.083 Uiso 0.5 1 calc R U P C 1 H22B H 0.132567 0.174608 0.315080 0.083 Uiso 0.5 1 calc R U P C 1 H22C H 0.155175 0.031741 0.296223 0.083 Uiso 0.5 1 calc R U P C 1 C22' C 0.1452(2) 0.2520(13) 0.2840(7) 0.0554(17) Uani 0.5 1 d D . P C 2 H22D H 0.136556 0.341758 0.246209 0.083 Uiso 0.5 1 calc R U P C 2 H22E H 0.140716 0.264891 0.341123 0.083 Uiso 0.5 1 calc R U P C 2 H22F H 0.127532 0.169551 0.247612 0.083 Uiso 0.5 1 calc R U P C 2 C21' C 0.1998(4) 0.238(2) 0.2213(7) 0.102(4) Uani 0.5 1 d D U P C 2 H21D H 0.176496 0.189123 0.168468 0.153 Uiso 0.5 1 calc R U P C 2 H21E H 0.227905 0.193955 0.232244 0.153 Uiso 0.5 1 calc R U P C 2 H21F H 0.200234 0.342847 0.206828 0.153 Uiso 0.5 1 calc R U P C 2 C20' C 0.2242(3) 0.2231(10) 0.3889(6) 0.0410(14) Uani 0.5 1 d . . P C 2 H20' H 0.218830 0.241915 0.442409 0.049 Uiso 0.5 1 calc R U P C 2 O4' O 0.2623(7) 0.202(3) 0.402(2) 0.058(3) Uani 0.5 1 d . . P C 2 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 0.0205(2) 0.0110(2) 0.0273(3) 0.000 0.00799(19) 0.000 N1 0.0273(15) 0.0443(18) 0.0226(14) -0.0038(13) 0.0026(12) -0.0035(13) O1 0.0225(11) 0.0203(11) 0.0310(13) 0.0031(10) 0.0027(10) -0.0030(9) O2 0.0288(13) 0.0224(11) 0.0301(14) 0.0009(10) 0.0058(11) 0.0009(9) C2 0.0237(15) 0.0280(16) 0.0226(14) -0.0021(12) 0.0104(12) -0.0013(12) O3 0.0547(18) 0.0415(16) 0.0405(17) -0.0026(13) 0.0295(15) -0.0002(14) N2 0.0236(13) 0.0222(13) 0.0272(15) 0.0013(11) 0.0105(12) -0.0003(11) N3 0.0189(17) 0.0157(15) 0.0204(19) 0.000 0.0052(15) 0.000 C1 0.0241(15) 0.0217(15) 0.0203(16) 0.0023(12) 0.0107(13) 0.0008(12) C3 0.050(2) 0.047(2) 0.0227(19) -0.0082(17) 0.0135(18) -0.0031(19) C4 0.072(4) 0.114(5) 0.030(2) 0.021(3) 0.013(2) 0.020(4) C5 0.0237(16) 0.0266(16) 0.040(2) -0.0055(15) 0.0148(15) -0.0032(13) C6 0.040(5) 0.045(5) 0.042(6) -0.022(4) 0.030(4) -0.017(4) C7 0.046(5) 0.041(4) 0.052(5) -0.015(4) 0.031(4) -0.016(4) C8 0.061(6) 0.086(8) 0.075(7) -0.042(7) 0.049(6) -0.043(6) C9 0.116(10) 0.068(7) 0.104(10) -0.056(7) 0.086(9) -0.070(8) C10 0.124(14) 0.042(6) 0.130(14) -0.039(8) 0.110(13) -0.037(8) C11 0.050(7) 0.060(11) 0.062(12) -0.012(8) 0.045(7) -0.007(6) C6A 0.022(3) 0.020(3) 0.028(4) -0.004(3) 0.016(3) -0.003(3) C7A 0.029(3) 0.030(4) 0.032(4) -0.008(3) 0.013(3) -0.008(3) C8A 0.036(4) 0.043(4) 0.046(5) -0.020(4) 0.019(4) -0.016(3) C9A 0.044(5) 0.032(4) 0.095(8) -0.032(5) 0.038(6) -0.015(4) C10A 0.043(5) 0.023(4) 0.101(11) -0.008(5) 0.039(6) -0.003(4) C11A 0.034(5) 0.008(4) 0.065(11) 0.000(5) 0.022(6) -0.002(3) C12 0.0270(16) 0.0232(16) 0.039(2) 0.0029(13) 0.0136(15) -0.0025(12) C13 0.0300(16) 0.039(2) 0.036(2) 0.0039(18) 0.0151(15) -0.0054(16) C14 0.0266(17) 0.045(2) 0.030(2) -0.0059(16) 0.0139(15) -0.0060(15) C15A 0.0241(16) 0.0303(17) 0.0313(19) -0.0098(15) 0.0103(14) -0.0057(13) C16 0.0193(14) 0.0211(14) 0.0249(17) -0.0041(12) 0.0051(13) -0.0029(11) C17 0.0189(14) 0.0188(14) 0.0218(16) -0.0015(12) 0.0044(12) 0.0002(11) C18 0.0278(16) 0.0149(14) 0.0346(19) -0.0053(12) 0.0093(15) 0.0010(11) C19 0.031(2) 0.0121(18) 0.041(3) 0.000 0.006(2) 0.000 N4 0.0249(14) 0.047(2) 0.0399(18) -0.0087(15) 0.0080(14) 0.0011(14) O4 0.013(5) 0.063(3) 0.093(11) 0.041(5) 0.017(3) -0.005(4) C20 0.029(3) 0.059(4) 0.032(3) 0.011(3) 0.010(2) 0.004(3) C21 0.060(5) 0.194(13) 0.060(4) 0.014(7) 0.033(4) 0.008(7) C22 0.030(3) 0.068(4) 0.056(4) 0.001(5) 0.006(3) 0.001(4) C22' 0.030(3) 0.068(4) 0.056(4) 0.001(5) 0.006(3) 0.001(4) C21' 0.060(5) 0.194(13) 0.060(4) 0.014(7) 0.033(4) 0.008(7) C20' 0.029(3) 0.059(4) 0.032(3) 0.011(3) 0.010(2) 0.004(3) O4' 0.013(5) 0.063(3) 0.093(11) 0.041(5) 0.017(3) -0.005(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Zn1 O1 99.20(13) . 2 ? O1 Zn1 N3 130.40(7) . . ? O1 Zn1 N3 130.40(7) 2 . ? O1 Zn1 N2 97.37(11) . . ? O1 Zn1 N2 100.39(11) 2 . ? N3 Zn1 N2 76.23(7) . . ? O1 Zn1 N2 100.39(11) . 2 ? O1 Zn1 N2 97.37(11) 2 2 ? N3 Zn1 N2 76.23(7) . 2 ? N2 Zn1 N2 152.45(15) . 2 ? C3 N1 C2 120.0(3) . . ? C3 N1 H1A 120.0 . . ? C2 N1 H1A 120.0 . . ? C1 O1 Zn1 114.0(2) . . ? C5 C2 N1 124.5(3) . . ? C5 C2 C1 120.1(3) . . ? N1 C2 C1 115.4(3) . . ? C12 N2 C16 118.5(3) . . ? C12 N2 Zn1 126.4(2) . . ? C16 N2 Zn1 115.1(2) . . ? C17 N3 C17 121.7(4) 2 . ? C17 N3 Zn1 119.17(19) 2 . ? C17 N3 Zn1 119.17(19) . . ? O2 C1 O1 125.8(3) . . ? O2 C1 C2 118.5(3) . . ? O1 C1 C2 115.7(3) . . ? O3 C3 N1 122.7(4) . . ? O3 C3 C4 122.1(4) . . ? N1 C3 C4 115.2(4) . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C2 C5 C6 133.7(5) . . ? C2 C5 C6A 124.8(4) . . ? C2 C5 H5A 113.2 . . ? C6 C5 H5A 113.2 . . ? C7 C6 C11 120.0 . . ? C7 C6 C5 121.3(5) . . ? C11 C6 C5 118.3(5) . . ? C6 C7 C8 120.0 . . ? C6 C7 H7A 120.0 . . ? C8 C7 H7A 120.0 . . ? C7 C8 C9 120.0 . . ? C7 C8 C8 104.3(6) . 7_566 ? C9 C8 C8 96.5(7) . 7_566 ? C7 C8 H8A 120.0 . . ? C9 C8 H8A 120.0 . . ? C8 C8 H8A 68.8 7_566 . ? C8 C9 C10 120.0 . . ? C8 C9 H9A 120.0 . . ? C10 C9 H9A 120.0 . . ? C11 C10 C9 120.0 . . ? C11 C10 H10A 120.0 . . ? C9 C10 H10A 120.0 . . ? C10 C11 C6 120.0 . . ? C10 C11 H11A 120.0 . . ? C6 C11 H11A 120.0 . . ? C7A C6A C11A 120.0 . . ? C7A C6A C5 125.2(4) . . ? C11A C6A C5 114.6(4) . . ? C6A C7A C8A 120.0 . . ? C6A C7A H7B 120.0 . . ? C8A C7A H7B 120.0 . . ? C9A C8A C7A 120.0 . . ? C9A C8A C21' 110.4(6) . 6_566 ? C7A C8A C21' 93.2(6) . 6_566 ? C9A C8A H8B 120.0 . . ? C7A C8A H8B 120.0 . . ? C21' C8A H8B 66.1 6_566 . ? C10A C9A C8A 120.0 . . ? C10A C9A H9B 120.0 . . ? C8A C9A H9B 120.0 . . ? C9A C10A C11A 120.0 . . ? C9A C10A H10B 120.0 . . ? C11A C10A H10B 120.0 . . ? C10A C11A C6A 120.0 . . ? C10A C11A H11B 120.0 . . ? C6A C11A H11B 120.0 . . ? N2 C12 C13 122.7(3) . . ? N2 C12 H12A 118.6 . . ? C13 C12 H12A 118.6 . . ? C14 C13 C12 118.7(4) . . ? C14 C13 H13A 120.7 . . ? C12 C13 H13A 120.7 . . ? C13 C14 C15A 119.6(4) . . ? C13 C14 H14 120.2 . . ? C15A C14 H14 120.2 . . ? C14 C15A C16 118.8(3) . . ? C14 C15A H15 120.6 . . ? C16 C15A H15 120.6 . . ? N2 C16 C15A 121.7(3) . . ? N2 C16 C17 114.7(3) . . ? C15A C16 C17 123.6(3) . . ? N3 C17 C18 120.6(3) . . ? N3 C17 C16 114.7(3) . . ? C18 C17 C16 124.6(3) . . ? C19 C18 C17 118.3(3) . . ? C19 C18 H18A 120.8 . . ? C17 C18 H18A 120.8 . . ? C18 C19 C18 120.4(4) 2 . ? C18 C19 H19A 119.8 2 . ? C18 C19 H19A 119.8 . . ? C20 N4 C21 125.1(7) . . ? C20' N4 C22' 130.6(7) . . ? C20' N4 C21' 118.3(7) . . ? C22' N4 C21' 108.2(7) . . ? C20 N4 C22 116.6(6) . . ? C21 N4 C22 117.9(7) . . ? O4 C20 N4 120.3(15) . . ? O4 C20 H20 119.8 . . ? N4 C20 H20 119.8 . . ? N4 C21 H21A 109.5 . . ? N4 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? N4 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? N4 C22 H22A 109.5 . . ? N4 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? N4 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? N4 C22' H22D 109.5 . . ? N4 C22' H22E 109.5 . . ? H22D C22' H22E 109.5 . . ? N4 C22' H22F 109.5 . . ? H22D C22' H22F 109.5 . . ? H22E C22' H22F 109.5 . . ? N4 C21' C8A 165.4(15) . 6_565 ? N4 C21' H21D 109.5 . . ? C8A C21' H21D 66.6 6_565 . ? N4 C21' H21E 109.5 . . ? C8A C21' H21E 61.3 6_565 . ? H21D C21' H21E 109.5 . . ? N4 C21' H21F 109.5 . . ? C8A C21' H21F 84.8 6_565 . ? H21D C21' H21F 109.5 . . ? H21E C21' H21F 109.5 . . ? O4' C20' N4 125.2(17) . . ? O4' C20' H20' 117.4 . . ? N4 C20' H20' 117.4 . . ? 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 O1 1.975(2) . ? Zn1 O1 1.975(2) 2 ? Zn1 N3 2.063(4) . ? Zn1 N2 2.164(3) . ? Zn1 N2 2.164(3) 2 ? N1 C3 1.359(5) . ? N1 C2 1.420(4) . ? N1 H1A 0.8600 . ? O1 C1 1.263(4) . ? O2 C1 1.239(4) . ? C2 C5 1.332(5) . ? C2 C1 1.517(5) . ? O3 C3 1.213(5) . ? N2 C12 1.339(4) . ? N2 C16 1.352(4) . ? N3 C17 1.336(4) 2 ? N3 C17 1.336(4) . ? C3 C4 1.512(6) . ? C4 H4A 0.9600 . ? C4 H4B 0.9600 . ? C4 H4C 0.9600 . ? C5 C6 1.498(6) . ? C5 C6A 1.509(5) . ? C5 H5A 0.9300 . ? C6 C7 1.3900 . ? C6 C11 1.3900 . ? C7 C8 1.3900 . ? C7 H7A 0.9300 . ? C8 C9 1.3900 . ? C8 C8 1.976(12) 7_566 ? C8 H8A 0.9300 . ? C9 C10 1.3900 . ? C9 H9A 0.9300 . ? C10 C11 1.3900 . ? C10 H10A 0.9300 . ? C11 H11A 0.9300 . ? C6A C7A 1.3900 . ? C6A C11A 1.3900 . ? C7A C8A 1.3900 . ? C7A H7B 0.9300 . ? C8A C9A 1.3900 . ? C8A C21' 1.920(11) 6_566 ? C8A H8B 0.9300 . ? C9A C10A 1.3900 . ? C9A H9B 0.9300 . ? C10A C11A 1.3900 . ? C10A H10B 0.9300 . ? C11A H11B 0.9300 . ? C12 C13 1.381(5) . ? C12 H12A 0.9300 . ? C13 C14 1.373(6) . ? C13 H13A 0.9300 . ? C14 C15A 1.385(5) . ? C14 H14 0.9300 . ? C15A C16 1.388(5) . ? C15A H15 0.9300 . ? C16 C17 1.486(5) . ? C17 C18 1.395(4) . ? C18 C19 1.385(4) . ? C18 H18A 0.9300 . ? C19 H19A 0.9300 . ? N4 C20' 1.240(9) . ? N4 C20 1.358(9) . ? N4 C21 1.442(9) . ? N4 C22' 1.446(7) . ? N4 C21' 1.504(8) . ? N4 C22 1.510(10) . ? O4 C20 1.30(2) . ? C20 H20 0.9300 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C22' H22D 0.9600 . ? C22' H22E 0.9600 . ? C22' H22F 0.9600 . ? C21' H21D 0.9600 . ? C21' H21E 0.9600 . ? C21' H21F 0.9600 . ? C20' O4' 1.21(2) . ? C20' H20' 0.9300 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C3 N1 C2 C5 125.5(4) . . . . ? C3 N1 C2 C1 -57.5(5) . . . . ? Zn1 O1 C1 O2 -0.9(5) . . . . ? Zn1 O1 C1 C2 177.0(2) . . . . ? C5 C2 C1 O2 154.2(3) . . . . ? N1 C2 C1 O2 -23.0(5) . . . . ? C5 C2 C1 O1 -23.8(5) . . . . ? N1 C2 C1 O1 159.0(3) . . . . ? C2 N1 C3 O3 -11.4(6) . . . . ? C2 N1 C3 C4 168.2(4) . . . . ? N1 C2 C5 C6 7.2(7) . . . . ? C1 C2 C5 C6 -169.7(5) . . . . ? N1 C2 C5 C6A -13.4(6) . . . . ? C1 C2 C5 C6A 169.7(4) . . . . ? C2 C5 C6 C7 36.7(7) . . . . ? C2 C5 C6 C11 -136.3(5) . . . . ? C11 C6 C7 C8 0.0 . . . . ? C5 C6 C7 C8 -172.9(6) . . . . ? C6 C7 C8 C9 0.0 . . . . ? C6 C7 C8 C8 -106.4(8) . . . 7_566 ? C7 C8 C9 C10 0.0 . . . . ? C8 C8 C9 C10 110.7(7) 7_566 . . . ? C8 C9 C10 C11 0.0 . . . . ? C9 C10 C11 C6 0.0 . . . . ? C7 C6 C11 C10 0.0 . . . . ? C5 C6 C11 C10 173.2(6) . . . . ? C2 C5 C6A C7A 25.0(7) . . . . ? C2 C5 C6A C11A -150.8(4) . . . . ? C11A C6A C7A C8A 0.0 . . . . ? C5 C6A C7A C8A -175.6(6) . . . . ? C6A C7A C8A C9A 0.0 . . . . ? C6A C7A C8A C21' 115.8(6) . . . 6_566 ? C7A C8A C9A C10A 0.0 . . . . ? C21' C8A C9A C10A -106.4(5) 6_566 . . . ? C8A C9A C10A C11A 0.0 . . . . ? C9A C10A C11A C6A 0.0 . . . . ? C7A C6A C11A C10A 0.0 . . . . ? C5 C6A C11A C10A 176.0(5) . . . . ? C16 N2 C12 C13 -0.1(5) . . . . ? Zn1 N2 C12 C13 -178.3(3) . . . . ? N2 C12 C13 C14 -0.1(5) . . . . ? C12 C13 C14 C15A 0.2(5) . . . . ? C13 C14 C15A C16 -0.1(5) . . . . ? C12 N2 C16 C15A 0.2(5) . . . . ? Zn1 N2 C16 C15A 178.6(2) . . . . ? C12 N2 C16 C17 -176.9(3) . . . . ? Zn1 N2 C16 C17 1.5(3) . . . . ? C14 C15A C16 N2 -0.1(5) . . . . ? C14 C15A C16 C17 176.8(3) . . . . ? C17 N3 C17 C18 -1.4(2) 2 . . . ? Zn1 N3 C17 C18 178.6(2) . . . . ? C17 N3 C17 C16 177.4(3) 2 . . . ? Zn1 N3 C17 C16 -2.6(3) . . . . ? N2 C16 C17 N3 0.6(4) . . . . ? C15A C16 C17 N3 -176.5(3) . . . . ? N2 C16 C17 C18 179.3(3) . . . . ? C15A C16 C17 C18 2.2(5) . . . . ? N3 C17 C18 C19 2.7(4) . . . . ? C16 C17 C18 C19 -175.9(3) . . . . ? C17 C18 C19 C18 -1.3(2) . . . 2 ? C21 N4 C20 O4 -5.6(19) . . . . ? C22 N4 C20 O4 -177.6(17) . . . . ? C20' N4 C21' C8A 80(5) . . . 6_565 ? C22' N4 C21' C8A -117(5) . . . 6_565 ? C22' N4 C20' O4' -176.6(18) . . . . ? C21' N4 C20' O4' -18(2) . . . . ?