#------------------------------------------------------------------------------ #$Date: 2018-03-28 08:19:18 +0300 (Wed, 28 Mar 2018) $ #$Revision: 207159 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/91/1549163.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_1549163 loop_ _publ_author_name 'Zorina-Tikhonova, Ekaterina N.' 'Chistyakov, Aleksandr S.' 'Kiskin, Mikhail A.' 'Sidorov, Aleksei A.' 'Dorovatovskii, Pavel V.' 'Zubavichus, Yan V.' 'Voronova, Eugenia D.' 'Godovikov, Ivan A.' 'Korlyukov, Alexander A.' 'Eremenko, Igor L.' 'Vologzhanina, Anna V.' _publ_section_title ; Exploitation of knowledge databases in the synthesis of zinc(II) malonates with photo-sensitive and photo-insensitive N,N'-containing linkers ; _journal_issue 3 _journal_name_full IUCrJ _journal_page_first ; ; _journal_paper_doi 10.1107/S2052252518001641 _journal_volume 5 _journal_year 2018 _chemical_formula_moiety '0.25(C68 H64 N8 O16 Zn4), 0.25(H2 O)' _chemical_formula_sum 'C17 H17 N2 O4.25 Zn' _chemical_formula_weight 382.69 _chemical_name_systematic ; Catena((mu-Dimethylmalonato-O,O')(mu-1,2-bis(4-pyridine)ethylene-N,N')- zinc(II) (mu-Dimethylmalonato-O,O')(mu!4$-tetrakis(4- pyridyl)cyclobutane-N,N',N'',N''')- zinc(II) hydrate) ; _space_group_crystal_system orthorhombic _space_group_IT_number 52 _space_group_name_Hall '-P 2a 2bc' _space_group_name_H-M_alt 'P n n a' _symmetry_space_group_name_Hall '-P 2a 2bc' _symmetry_space_group_name_H-M 'P n n a' _atom_sites_solution_hydrogens mixed _audit_creation_date 2017-08-14 _audit_creation_method ; Olex2 1.2 (compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.3000(17) _cell_length_b 10.400(2) _cell_length_c 19.740(4) _cell_measurement_reflns_used 259 _cell_measurement_temperature 100 _cell_measurement_theta_max 37.22 _cell_measurement_theta_min 4.79 _cell_volume 1704.0(6) _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _diffrn_ambient_temperature 100 _diffrn_measured_fraction_theta_full 0.948 _diffrn_measured_fraction_theta_max 0.889 _diffrn_measurement_device_type 'Mar CCD' _diffrn_measurement_method '\f scans' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.9699 _diffrn_reflns_av_R_equivalents 0.0868 _diffrn_reflns_av_unetI/netI 0.0784 _diffrn_reflns_Laue_measured_fraction_full 0.948 _diffrn_reflns_Laue_measured_fraction_max 0.889 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 10296 _diffrn_reflns_point_group_measured_fraction_full 0.948 _diffrn_reflns_point_group_measured_fraction_max 0.889 _diffrn_reflns_theta_full 35.587 _diffrn_reflns_theta_max 38.514 _diffrn_reflns_theta_min 4.513 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 3.318 _exptl_absorpt_correction_T_max 0.7462 _exptl_absorpt_correction_T_min 0.6453 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SCALA _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.492 _exptl_crystal_description prism _exptl_crystal_F_000 788 _exptl_crystal_size_max 0.53 _exptl_crystal_size_mid 0.49 _exptl_crystal_size_min 0.26 _refine_diff_density_max 0.627 _refine_diff_density_min -0.887 _refine_diff_density_rms 0.099 _refine_ls_extinction_coef 0.0051(16) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 117 _refine_ls_number_reflns 1696 _refine_ls_number_restraints 30 _refine_ls_restrained_S_all 1.073 _refine_ls_R_factor_all 0.1459 _refine_ls_R_factor_gt 0.0934 _refine_ls_shift/su_max 0.009 _refine_ls_shift/su_mean 0.006 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1857 _refine_ls_wR_factor_ref 0.2141 _reflns_Friedel_coverage 0.000 _reflns_number_gt 976 _reflns_number_total 1696 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file lq5010.cif _cod_data_source_block 2a _cod_database_code 1549163 _shelxl_version_number 2014-3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1. Others Fixed Sof: C1(0.5) H1(0.5) C2(0.5) H2(0.5) C3(0.5) C4(0.5) H4(0.5) C5(0.5) H5(0.5) O3(0.125) H3A(0.25) H3B(0.25) C1A(0.5) H1A(0.5) C5A(0.5) H5A(0.5) C2A(0.5) H2A(0.5) C3A(0.5) C4A(0.5) H4A(0.5) C1AA(0.5) C0AA(0.25) C2AA(0.25) C9B(0.5) H9BA(0.5) H9BB(0.5) H9BC(0.5) C9A(0.5) H9AA(0.5) H9AB(0.5) H9AC(0.5) Fixed U12: C8(0) Fixed U13: Zn1(0) C8(0) O3(0) Fixed U23: Zn1(0) O3(0) Fixed Uiso: H1(0.076) H2(0.066) H4(0.083) H5(0.081) H3A(0.12) H3B(0.12) H1A(0.076) H5A(0.081) H2A(0.066) H4A(0.083) H9BA(0.143) H9BB(0.143) H9BC(0.143) H9AA(0.127) H9AB(0.127) H9AC(0.127) Fixed X: Zn1(0.75) H1(0.6612) H2(0.5728) H4(0.4694) H5(0.519) O3(0.25) H3A(0.3021) H3B(0.1816) H1A(0.7171) H5A(0.6351) H2A(0.6261) H4A(0.5631) H9BA(0.2399) H9BB(0.2517) H9BC(0.3987) H9AA(0.2402) H9AB(0.1665) H9AC(0.2976) Fixed Y: Zn1(0.5) H1(0.7859) H2(0.9531) H4(0.6987) H5(0.5367) C8(0.25) O3(0.5) H3A(0.4881) H3B(0.44) H1A(0.7855) H5A(0.5275) H2A(0.9435) H4A(0.6879) H9BA(0.3942) H9BB(0.2668) H9BC(0.3663) H9AA(0.3992) H9AB(0.277) H9AC(0.3653) Fixed Z: H1(0.3109) H2(0.3739) H4(0.5188) H5(0.4405) C8(0.25) H3A(0.3881) H3B(0.4297) H1A(0.3112) H5A(0.4586) H2A(0.3803) H4A(0.5328) H9BA(0.2029) H9BB(0.1577) H9BC(0.1593) H9AA(0.2547) H9AB(0.2164) H9AC(0.1794) ; _shelx_res_file ; TITL ortp_a.res in Pnna REM Old TITL ortP in P2(1)2(1)2(1) REM SHELXT solution in Pnna REM R1 0.250, Rweak 0.033, Alpha 0.048, Orientation as input REM Formula found by SHELXT: C13 N4 O6 Zn CELL 0.9699 8.3 10.4 19.74 90 90 90 ZERR 4 0.0017 0.0021 0.0039 0 0 0 LATT 1 SYMM 0.5-X,-Y,+Z SYMM 0.5-X,0.5+Y,0.5-Z SYMM +X,0.5-Y,0.5-Z SFAC C H N O Zn DISP C 0.008 0.003 25.571 DISP H -0 0 0.636 DISP N 0.013 0.007 47.42 DISP O 0.023 0.012 81.964 DISP Zn -0.194 2.502 13245.254 UNIT 68 68 8 17 4 DFIX 1.5 C9B C8 DFIX 1.5 C9A C8 DFIX 0.93 C1AA H1AA SADI C3 C0AA C3A C2AA SADI C1AA C0AA C2AA C1AA SADI C2AA H1AA H1AA C0AA RIGU C8 C7 O2 O1 ISOR 0.005 0.005 C8 EADP C1 C1A EADP C5 C5A EADP C2 C2A EADP C3 C3A EADP C4 C4A L.S. 14 PLAN 20 TEMP -173.15 BOND $H list 4 MORE -1 CONF conf htab fmap 2 acta OMIT 1 0 3 REM REM REM WGHT 0.020000 10.000000 EXTI 0.005061 FVAR 0.76080 ZN1 5 0.750000 0.500000 0.316523 10.50000 0.10019 0.04862 = 0.06632 0.00000 0.00000 -0.00045 O1 4 0.607779 0.402556 0.254882 11.00000 0.07238 0.04144 = 0.08473 0.00129 0.00668 0.00293 O2 4 0.488868 0.356719 0.352909 11.00000 0.13300 0.07813 = 0.12515 0.00802 0.04987 -0.00244 N1 3 0.640553 0.642083 0.374063 11.00000 0.11431 0.06878 = 0.06491 -0.00538 0.01932 -0.00032 PART 1 C1 1 0.625336 0.766265 0.355396 10.50000 0.06333 AFIX 43 H1 2 0.661180 0.785892 0.310877 10.50000 -1.20000 AFIX 0 C2 1 0.565363 0.868364 0.391631 10.50000 0.05479 AFIX 43 H2 2 0.572796 0.953112 0.373946 10.50000 -1.20000 AFIX 0 C3 1 0.498088 0.848401 0.450494 10.50000 0.06262 C4 1 0.501062 0.718710 0.473755 10.50000 0.06882 AFIX 43 H4 2 0.469387 0.698703 0.518784 10.50000 -1.20000 AFIX 0 C5 1 0.550364 0.622332 0.430312 10.50000 0.06731 AFIX 43 H5 2 0.519006 0.536650 0.440533 10.50000 -1.20000 AFIX 0 PART 0 C7 1 0.498997 0.342690 0.291302 11.00000 0.07734 0.04447 = 0.12260 0.00450 0.02383 0.00327 C8 1 0.390430 0.250000 0.250000 10.50000 0.09419 0.07787 = 0.11675 0.00215 0.00000 0.00000 AFIX 6 O3 4 0.250000 0.500000 0.424608 10.12500 0.07616 0.12856 = 0.03564 0.00000 0.00000 0.02273 H3A 2 0.302146 0.488053 0.388090 10.25000 -1.50000 H3B 2 0.181574 0.439990 0.429704 10.25000 -1.50000 AFIX 0 PART 2 C1A 1 0.669385 0.766573 0.353745 10.50000 0.06333 AFIX 43 H1A 2 0.717145 0.785502 0.311162 10.50000 -1.20000 AFIX 0 C5A 1 0.622285 0.613331 0.443030 10.50000 0.06731 AFIX 43 H5A 2 0.635106 0.527475 0.458554 10.50000 -1.20000 AFIX 0 C2A 1 0.627912 0.857029 0.395818 10.50000 0.05479 AFIX 43 H2A 2 0.626090 0.943505 0.380332 10.50000 -1.20000 AFIX 0 C3A 1 0.585576 0.830992 0.463640 10.50000 0.06262 C4A 1 0.586858 0.706876 0.486767 10.50000 0.06882 AFIX 43 H4A 2 0.563127 0.687894 0.532772 10.50000 -1.20000 AFIX 0 PART 0 C1AA 1 0.502521 0.938488 0.506396 10.50000 0.06019 C0AA 1 0.348221 0.929997 0.487237 10.25000 0.06694 C2AA 1 0.661013 0.922935 0.523356 10.25000 0.07277 PART -2 C9B 1 0.312410 0.326997 0.186123 10.50000 0.09542 AFIX 137 H9BA 2 0.239936 0.394227 0.202900 10.50000 -1.50000 H9BB 2 0.251665 0.266791 0.157730 10.50000 -1.50000 H9BC 2 0.398666 0.366321 0.159288 10.50000 -1.50000 AFIX 0 PART 0 PART -1 C9A 1 0.263555 0.329203 0.222991 10.50000 0.08485 AFIX 137 H9AA 2 0.240160 0.399213 0.254731 10.50000 -1.50000 H9AB 2 0.166506 0.277000 0.216421 10.50000 -1.50000 H9AC 2 0.297613 0.365322 0.179431 10.50000 -1.50000 AFIX 0 PART 0 H1AA 2 0.478356 0.885793 0.543246 11.00000 0.24864 HKLF 4 REM ortp_a.res in Pnna REM R1 = 0.0934 for 976 Fo > 4sig(Fo) and 0.1459 for all 1696 data REM 117 parameters refined using 30 restraints END WGHT 0.1145 4.4700 REM Instructions for potential hydrogen bonds EQIV $1 -x+3/2, y+1/2, -z+1/2 HTAB C1 O1_$1 EQIV $2 -x+1, -y+1, -z+1 HTAB C4 O2_$2 HTAB C5 O2 HTAB C5 O3 HTAB O3 O2 HTAB C1A O1_$1 HTAB C5A O3_$2 HTAB C4A O2_$2 REM Highest difference peak 0.627, deepest hole -0.887, 1-sigma level 0.099 Q1 1 0.3990 0.2482 0.2831 11.00000 0.05 0.63 Q2 1 0.7500 0.5000 0.2762 10.50000 0.05 0.56 Q3 1 0.3851 0.8342 0.4569 11.00000 0.05 0.52 Q4 1 0.7364 0.4421 0.3405 11.00000 0.05 0.48 Q5 1 0.3135 0.3359 0.1595 11.00000 0.05 0.45 Q6 1 0.3878 0.7017 0.4557 11.00000 0.05 0.43 Q7 1 0.4310 0.9422 0.4916 11.00000 0.05 0.36 Q8 1 0.7428 0.3795 0.3070 11.00000 0.05 0.33 Q9 1 0.6340 0.4377 0.2092 11.00000 0.05 0.32 Q10 1 0.4647 0.6396 0.4011 11.00000 0.05 0.31 Q11 1 0.8277 0.6994 0.3491 11.00000 0.05 0.31 Q12 1 0.8121 0.5059 0.3189 11.00000 0.05 0.30 Q13 1 0.6435 0.8569 0.3324 11.00000 0.05 0.29 Q14 1 0.2594 0.9646 0.5395 11.00000 0.05 0.28 Q15 1 0.5614 0.4054 0.3859 11.00000 0.05 0.28 Q16 1 0.6249 0.5998 0.3264 11.00000 0.05 0.28 Q17 1 0.5498 0.4696 0.3136 11.00000 0.05 0.26 Q18 1 0.2528 0.9235 0.4893 11.00000 0.05 0.26 Q19 1 0.9452 0.4586 0.3166 11.00000 0.05 0.26 Q20 1 0.8018 0.4221 0.2709 11.00000 0.05 0.25 ; _shelx_res_checksum 21955 _shelx_hkl_file ; 0 0 3 1.13 2.01 0 0 -3 1.51 1.99 0 0 -3 0.05 1.91 0 0 4 296.30 42.42 0 0 -4 291.48 43.02 0 0 5 -2.90 0.66 0 0 -5 -0.38 0.64 0 0 -5 -2.67 0.49 0 0 6 3351.62 383.90 0 0 -6 3434.44 384.56 0 0 -6 3349.11 384.98 0 0 7 -0.29 1.78 0 0 -7 0.04 1.80 0 0 -7 -3.35 0.59 0 0 8 64.49 15.09 0 0 -8 57.97 15.44 0 0 -8 59.81 15.90 0 0 9 -5.57 1.59 0 0 -9 1.23 1.75 0 0 -9 -2.97 0.84 0 0 10 170.07 29.89 0 0 -10 181.22 30.72 0 0 -10 147.43 31.29 0 0 11 1.16 4.79 0 0 -11 -0.74 5.11 0 0 -11 6.93 4.24 0 0 12 20.93 9.11 0 0 -12 14.72 9.64 0 0 13 3.55 4.06 0 0 -13 -5.92 4.56 0 0 -13 -2.67 4.59 0 0 14 711.99 87.71 0 0 -14 738.01 89.87 0 0 -14 512.97 88.41 0 0 15 7.57 4.06 0 0 -15 -7.85 5.51 0 0 -15 -5.00 4.44 0 0 16 701.46 81.69 0 0 -16 742.27 84.54 0 0 -16 315.75 84.40 0 0 17 7.19 5.89 0 0 -17 -2.06 7.44 0 0 18 34.27 15.67 0 0 -18 47.17 17.75 0 0 19 7.71 9.36 0 0 -19 3.48 11.85 0 0 20 17.49 12.99 0 0 -20 22.26 15.35 0 0 21 2.93 10.23 0 0 -21 7.83 13.64 0 0 22 37.87 17.45 0 0 -22 15.98 20.78 0 0 23 7.94 12.47 0 0 -23 3.38 14.60 0 0 24 38.19 18.97 0 0 -24 41.21 25.71 0 1 2 3.31 2.39 0 -1 -2 1.65 2.36 0 -1 2 0.69 2.28 0 -1 2 -0.08 2.10 0 1 -2 3.47 2.42 0 1 -2 0.27 2.02 0 1 4 0.83 2.75 0 -1 -4 0.63 2.50 0 -1 4 -2.70 2.58 0 -1 4 -2.11 2.34 0 1 -4 3.33 2.35 0 1 -4 6.79 2.41 0 1 5 1574.03 186.05 0 -1 -5 1556.05 185.82 0 -1 5 1576.92 185.02 0 -1 5 1592.25 184.39 0 1 -5 1502.74 185.60 0 1 -5 1587.23 184.06 0 1 6 1.88 2.49 0 -1 -6 2.58 2.42 0 -1 6 3.14 2.62 0 -1 6 -1.20 2.62 0 1 -6 1.17 2.70 0 1 -6 -0.79 2.33 0 1 7 714.46 91.15 0 -1 -7 688.20 91.36 0 -1 7 692.89 90.93 0 -1 7 724.53 89.81 0 1 -7 697.17 91.07 0 1 -7 733.93 90.16 0 1 8 7.39 3.54 0 -1 -8 1.77 4.01 0 -1 8 2.20 3.17 0 1 -8 -2.90 3.60 0 1 -8 0.99 3.52 0 1 9 1509.38 187.86 0 -1 -9 1535.59 188.58 0 -1 9 1654.59 187.49 0 1 -9 1619.90 188.82 0 1 -9 1588.31 187.77 0 1 10 1.44 4.30 0 -1 -10 3.97 4.39 0 -1 -10 2.12 4.45 0 -1 10 3.76 4.18 0 1 -10 1.51 4.49 0 1 -10 2.85 4.14 0 1 11 357.59 53.75 0 -1 -11 403.78 54.65 0 -1 -11 332.81 55.32 0 -1 11 391.11 53.52 0 1 -11 393.98 54.97 0 1 -11 351.56 54.78 0 1 12 4.14 4.30 0 -1 -12 3.74 4.44 0 -1 -12 3.43 4.41 0 -1 12 -2.46 4.11 0 1 -12 1.11 5.12 0 1 -12 -2.54 3.89 0 1 13 227.21 35.49 0 -1 -13 221.55 37.30 0 -1 -13 152.81 38.23 0 -1 13 209.75 35.34 0 1 -13 242.64 37.22 0 1 -13 176.33 37.73 0 1 14 -1.27 5.97 0 -1 -14 10.15 6.56 0 -1 -14 -1.47 5.97 0 -1 14 4.60 5.44 0 1 -14 4.85 5.87 0 1 -14 0.66 5.25 0 1 15 35.58 13.02 0 -1 -15 32.45 13.98 0 -1 -15 13.86 14.30 0 -1 15 35.81 12.48 0 1 -15 38.05 13.74 0 1 -15 33.06 13.65 0 1 16 13.81 7.72 0 -1 -16 4.70 8.56 0 -1 -16 -2.84 7.74 0 -1 16 8.30 6.60 0 1 -16 0.34 7.60 0 1 -16 3.97 7.62 0 1 17 332.73 51.47 0 -1 -17 325.74 53.98 0 -1 17 290.85 50.94 0 1 -17 320.87 54.48 0 1 18 1.08 5.09 0 -1 -18 -6.68 7.19 0 1 -18 0.89 7.95 0 1 19 351.50 65.73 0 -1 -19 427.41 69.60 0 -1 19 470.06 65.93 0 1 -19 480.73 70.89 0 1 20 -11.94 7.72 0 -1 -20 16.24 9.57 0 -1 20 -1.40 9.05 0 1 -20 -4.30 9.77 0 1 21 -3.90 11.26 0 -1 -21 9.14 13.73 0 -1 21 17.00 10.66 0 1 -21 17.47 12.16 0 1 22 14.43 10.39 0 -1 -22 -1.73 14.09 0 -1 22 -0.64 10.10 0 1 -22 2.90 12.36 0 1 23 1.66 9.49 0 -1 -23 -4.78 12.63 0 -1 23 -14.99 7.46 0 1 -23 2.83 9.70 0 1 24 -7.15 6.24 0 -1 -24 -22.50 15.17 0 -1 24 -2.48 3.28 0 1 -24 1.84 9.10 0 2 0 139.58 28.15 0 2 0 127.08 26.38 0 -2 0 161.01 28.10 0 2 1 -0.21 2.53 0 -2 -1 2.59 2.17 0 -2 1 -0.10 1.65 0 -2 1 1.19 1.61 0 2 -1 -1.91 1.91 0 2 -1 0.43 1.69 0 2 2 979.10 132.49 0 -2 -2 1067.62 132.55 0 -2 2 1099.18 130.53 0 -2 2 1067.37 128.13 0 2 -2 1059.93 132.03 0 2 -2 1044.49 128.49 0 2 3 7.82 5.18 0 -2 -3 8.36 5.09 0 -2 3 5.14 4.61 0 -2 3 3.13 4.25 0 2 -3 5.45 4.72 0 2 -3 4.70 4.13 0 2 4 66.44 17.42 0 -2 -4 70.91 17.50 0 -2 4 65.60 16.81 0 -2 4 77.44 15.68 0 2 -4 71.18 17.26 0 2 -4 63.92 16.00 0 2 5 -0.14 3.25 0 -2 -5 9.69 3.23 0 -2 5 1.19 3.10 0 -2 5 2.02 2.96 0 2 -5 -1.93 3.45 0 2 -5 1.02 2.79 0 2 6 449.62 61.54 0 -2 -6 475.25 63.90 0 -2 6 426.43 61.83 0 -2 6 450.00 60.60 0 2 -6 443.91 62.86 0 2 -6 447.31 60.55 0 -2 -7 2.40 4.78 0 -2 7 4.11 4.44 0 -2 7 4.97 4.31 0 2 -7 3.37 4.71 0 2 -7 5.21 4.19 0 2 8 3272.19 369.51 0 -2 -8 3273.76 370.63 0 -2 8 3145.01 368.97 0 -2 8 3364.03 367.31 0 2 -8 3204.07 369.62 0 2 -8 3041.52 367.43 0 2 9 4.26 3.97 0 -2 -9 1.52 3.97 0 -2 9 0.51 3.23 0 -2 9 -1.18 3.56 0 2 -9 -1.27 4.12 0 2 -9 4.98 3.56 0 2 10 1172.64 145.61 0 -2 -10 1215.02 147.30 0 -2 10 1097.30 144.85 0 -2 10 1219.08 144.27 0 2 -10 1279.21 146.48 0 2 -10 1128.23 143.49 0 2 11 3.58 3.81 0 -2 -11 -2.83 2.66 0 -2 11 -6.56 2.15 0 -2 11 -0.38 2.33 0 2 -11 -2.01 3.21 0 2 -11 -0.65 2.78 0 2 12 700.69 84.86 0 -2 -12 619.12 89.42 0 -2 12 656.66 84.41 0 2 -12 669.44 86.78 0 2 -12 548.07 84.83 0 2 13 0.32 4.93 0 -2 -13 -8.94 5.15 0 -2 -13 2.26 4.11 0 -2 13 4.67 3.08 0 2 -13 -6.16 4.22 0 2 -13 6.57 3.99 0 2 14 888.26 104.40 0 -2 -14 940.45 105.89 0 -2 -14 591.27 107.93 0 -2 14 804.82 102.71 0 2 -14 859.40 105.99 0 2 -14 644.91 105.54 0 2 15 5.74 6.57 0 -2 -15 -7.28 6.88 0 -2 -15 9.72 6.75 0 -2 15 5.19 4.94 0 2 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549.73 0 -4 6 4916.01 546.96 0 4 -6 4925.00 551.68 0 4 -6 4813.06 547.46 0 4 7 -6.76 3.20 0 -4 -7 -2.38 2.08 0 -4 7 0.55 1.33 0 -4 7 0.78 0.70 0 4 -7 -2.63 1.40 0 4 -7 -0.67 1.46 0 4 8 3123.88 356.15 0 -4 -8 3029.38 358.55 0 -4 8 2981.31 354.97 0 -4 8 3113.23 352.55 0 4 -8 3091.47 355.72 0 4 -8 3091.56 353.51 0 4 9 1.19 4.27 0 -4 -9 -1.66 4.01 0 -4 9 0.12 3.00 0 -4 9 1.90 3.23 0 4 -9 1.94 3.83 0 4 -9 -1.95 2.92 0 4 10 757.22 95.16 0 -4 -10 658.30 98.59 0 -4 10 726.89 96.27 0 -4 10 761.28 93.33 0 4 -10 705.93 96.58 0 4 -10 666.12 93.22 0 4 11 5.42 5.03 0 -4 -11 -3.97 3.89 0 -4 11 -0.43 3.57 0 -4 11 0.55 3.41 0 4 -11 -4.70 4.27 0 4 -11 1.70 3.32 0 4 12 341.57 48.36 0 -4 -12 234.15 50.96 0 -4 12 256.97 47.97 0 -4 12 318.46 44.57 0 4 -12 295.05 47.75 0 4 -12 254.53 45.96 0 4 13 3.86 6.37 0 -4 -13 -1.59 6.76 0 -4 13 1.28 6.36 0 -4 13 3.24 4.99 0 4 -13 14.10 6.10 0 4 -13 3.47 6.14 0 4 14 147.45 27.66 0 -4 -14 70.68 29.68 0 -4 14 107.05 27.68 0 -4 14 148.19 24.98 0 4 -14 139.35 27.88 0 4 -14 92.03 26.17 0 4 15 1.07 6.22 0 -4 15 -6.23 3.64 0 4 -15 3.92 4.70 0 4 16 70.92 21.70 0 -4 16 61.34 19.18 0 4 -16 82.02 22.25 0 4 17 8.57 10.24 0 -4 -17 -6.04 9.71 0 -4 17 9.96 7.56 0 4 -17 -5.47 9.63 0 4 18 98.37 26.59 0 -4 -18 89.19 27.65 0 -4 18 88.87 23.46 0 4 -18 105.79 27.43 0 4 19 16.64 8.92 0 -4 -19 10.39 8.99 0 -4 19 -5.14 6.13 0 4 -19 -19.86 9.65 0 4 20 59.53 20.90 0 -4 -20 65.73 23.59 0 -4 20 47.48 18.25 0 4 -20 47.93 21.91 0 4 21 10.85 8.80 0 -4 -21 -19.19 10.19 0 -4 21 -7.36 2.11 0 4 -21 -7.55 6.21 0 4 22 40.00 25.76 0 -4 -22 97.67 27.06 0 -4 22 46.14 19.94 0 4 -22 65.89 23.93 0 4 23 3.26 12.02 0 -4 -23 -15.05 15.84 0 -4 23 3.73 10.56 0 4 -23 5.33 11.37 0 5 0 -1.66 3.29 0 5 0 -5.06 1.82 0 -5 0 3.11 0.83 0 5 1 554.23 81.62 0 5 1 565.74 77.30 0 -5 -1 555.63 79.39 0 -5 1 587.10 79.55 0 5 -1 581.87 79.99 0 5 -1 555.25 76.48 0 5 2 0.96 4.13 0 5 2 -0.76 2.59 0 -5 -2 4.32 3.09 0 -5 2 -2.88 3.21 0 -5 2 0.08 3.10 0 5 -2 0.88 3.84 0 5 -2 0.98 2.65 0 5 3 536.75 71.32 0 5 3 429.21 66.48 0 -5 -3 510.21 70.29 0 -5 3 491.74 68.53 0 -5 3 472.19 65.73 0 5 -3 481.31 70.12 0 5 -3 449.76 66.76 0 5 4 -1.73 4.87 0 -5 -4 1.84 4.23 0 -5 4 2.17 3.73 0 -5 4 3.93 3.34 0 5 -4 0.34 4.73 0 5 -4 3.25 3.59 0 5 5 2542.10 307.43 0 -5 -5 2570.83 308.75 0 -5 5 2528.60 306.15 0 -5 5 2763.27 302.31 0 5 -5 2724.30 306.00 0 5 -5 2524.30 302.07 0 5 6 -6.64 4.00 0 -5 -6 -2.45 2.58 0 -5 6 1.93 1.58 0 -5 6 -0.64 2.45 0 5 -6 4.21 3.20 0 5 -6 -2.42 1.57 0 5 7 10.37 8.68 0 -5 -7 6.95 8.24 0 -5 7 7.42 7.43 0 -5 7 21.85 6.90 0 5 -7 8.40 7.86 0 5 -7 8.05 6.96 0 5 8 0.89 3.85 0 -5 -8 3.54 3.52 0 -5 8 -7.77 2.09 0 -5 8 5.94 2.93 0 5 -8 -4.72 3.13 0 5 -8 -4.54 2.02 0 5 9 151.27 28.53 0 -5 -9 136.06 30.51 0 -5 9 124.15 27.26 0 -5 9 116.21 25.33 0 5 -9 132.11 28.20 0 5 -9 127.97 25.83 0 5 10 6.96 4.66 0 -5 -10 -1.72 3.06 0 -5 10 -1.46 2.53 0 -5 10 -4.92 2.79 0 5 -10 -0.92 3.64 0 5 -10 -0.84 2.55 0 5 11 2222.08 227.75 0 -5 -11 1398.62 230.09 0 -5 11 1750.46 226.48 0 -5 11 2018.16 223.19 0 5 -11 2064.81 227.45 0 5 -11 1735.03 224.77 0 5 12 -4.17 7.10 0 -5 -12 2.76 5.19 0 -5 12 7.58 5.00 0 -5 12 -1.22 4.03 0 5 -12 0.99 4.93 0 5 -12 5.08 5.54 0 5 13 535.44 66.24 0 -5 -13 235.66 68.99 0 -5 13 357.34 64.46 0 -5 13 478.80 60.79 0 5 -13 504.21 64.93 0 5 -13 344.88 62.99 0 5 14 1.01 6.78 0 -5 14 4.30 5.11 0 5 -14 1.99 6.13 0 5 15 -2.27 10.23 0 -5 15 12.67 8.51 0 5 -15 16.59 10.45 0 5 16 23.78 12.42 0 -5 16 9.11 8.32 0 5 -16 -1.89 10.76 0 5 17 119.79 28.85 0 -5 17 83.63 25.23 0 5 -17 123.82 28.49 0 5 18 4.08 10.82 0 -5 -18 -4.99 10.09 0 -5 18 -0.92 5.23 0 5 -18 2.08 8.30 0 5 19 88.53 24.56 0 -5 -19 71.32 25.53 0 -5 19 43.24 20.51 0 5 -19 83.14 24.26 0 5 20 13.36 11.50 0 -5 -20 6.32 11.60 0 -5 20 -7.30 5.05 0 5 -20 -11.84 8.64 0 5 21 6.76 10.76 0 -5 -21 -1.44 12.54 0 -5 21 2.93 8.49 0 5 -21 12.08 12.60 0 5 22 11.98 12.79 0 -5 -22 0.35 16.25 0 -5 22 8.80 8.68 0 5 -22 5.73 12.26 0 5 23 4.97 15.42 0 -5 23 13.69 10.63 0 5 -23 0.29 12.26 0 6 0 3234.79 336.59 0 6 0 2670.58 329.18 0 -6 0 2806.82 332.75 0 6 1 13.46 6.04 0 6 1 2.26 4.38 0 -6 -1 3.46 4.72 0 -6 1 -3.74 5.22 0 6 -1 2.78 6.36 0 6 -1 3.28 4.50 0 6 2 687.34 86.25 0 6 2 547.20 80.70 0 -6 -2 609.29 83.50 0 -6 2 571.85 82.24 0 6 -2 665.07 84.36 0 6 -2 548.22 80.75 0 6 3 1.36 5.65 0 6 3 -1.91 3.33 0 -6 -3 6.64 4.28 0 -6 3 -3.05 3.38 0 -6 3 3.11 4.33 0 6 -3 1.49 5.53 0 6 -3 0.63 3.12 0 6 4 802.27 106.77 0 6 4 726.43 101.12 0 -6 -4 748.52 104.22 0 -6 4 735.59 103.84 0 -6 4 862.08 99.67 0 6 -4 850.73 104.31 0 6 -4 708.68 100.75 0 6 5 0.41 4.85 0 -6 -5 -3.85 2.61 0 -6 5 -0.51 1.56 0 -6 5 0.99 1.10 0 6 -5 -4.61 2.84 0 6 -5 -1.00 2.06 0 6 6 1757.21 194.87 0 -6 -6 1291.48 192.64 0 -6 6 1482.68 191.67 0 -6 6 1728.77 188.52 0 6 -6 1656.22 193.22 0 6 -6 1477.95 188.06 0 6 7 -3.58 7.00 0 -6 -7 -3.12 4.72 0 -6 7 6.87 4.33 0 -6 7 3.65 4.03 0 6 -7 4.74 5.32 0 6 -7 0.45 3.80 0 6 8 2958.12 316.08 0 -6 -8 2131.80 314.78 0 -6 8 2627.60 311.96 0 -6 8 2845.34 306.83 0 6 -8 2879.77 311.34 0 6 -8 2399.42 309.00 0 6 9 -4.40 5.38 0 -6 -9 -6.51 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1 2 -3 3800.49 438.32 1 -2 -3 4221.39 442.21 -1 2 3 3770.45 441.22 -1 2 -3 3739.08 442.48 -1 2 -3 3679.91 438.07 1 -2 3 3627.52 441.36 1 -2 3 4011.12 438.43 1 2 4 975.80 131.39 -1 -2 -4 1073.70 132.70 -1 -2 4 1129.67 129.17 -1 -2 4 1099.40 127.35 1 2 -4 1090.56 130.41 1 2 -4 1053.70 127.99 1 -2 -4 1116.05 130.77 -1 2 4 1007.85 130.62 -1 2 -4 987.61 131.15 -1 2 -4 993.03 127.74 1 -2 4 1001.31 130.36 1 -2 4 1098.03 128.42 1 2 5 33.12 12.24 -1 -2 -5 35.54 12.74 -1 -2 5 45.78 11.74 -1 -2 5 39.51 11.06 1 2 -5 37.99 12.12 1 2 -5 36.97 11.22 1 -2 -5 37.80 12.58 -1 2 5 39.15 11.96 -1 2 -5 32.88 12.47 -1 2 -5 35.08 11.41 1 -2 5 39.66 12.22 1 -2 5 38.03 11.42 1 2 6 5.17 4.96 -1 -2 -6 6.41 5.23 -1 -2 6 14.12 4.78 -1 -2 6 5.95 4.66 1 2 -6 6.72 5.10 1 2 -6 18.11 4.69 1 -2 -6 3.53 5.52 -1 2 6 3.17 4.95 -1 2 -6 -1.89 5.12 -1 2 -6 2.06 4.36 1 -2 6 0.21 4.85 1 -2 6 2.80 4.56 1 2 7 1942.03 237.23 -1 -2 -7 2008.64 239.28 -1 -2 7 2009.62 236.18 -1 -2 7 1985.89 234.59 1 2 -7 2023.48 236.46 1 2 -7 1967.26 234.99 1 -2 -7 2175.33 238.42 -1 2 7 1994.80 236.37 -1 2 -7 1992.89 237.57 -1 2 -7 2026.43 234.83 1 -2 7 2020.25 236.70 1 -2 7 2053.28 234.45 1 2 8 9.30 6.92 -1 -2 -8 15.15 7.44 -1 -2 8 8.88 6.49 -1 -2 8 12.99 6.36 1 2 -8 9.97 6.79 1 2 -8 9.92 6.48 1 -2 -8 6.79 7.39 -1 2 8 16.55 7.10 -1 2 -8 6.91 7.10 -1 2 -8 14.36 6.37 1 -2 8 10.32 6.75 1 -2 8 7.75 6.35 1 2 9 1884.52 231.27 -1 -2 -9 2077.22 233.94 -1 -2 9 1865.19 230.44 -1 -2 9 2008.26 229.47 1 2 -9 1997.05 231.58 1 2 -9 2036.02 229.93 1 -2 -9 2039.44 232.89 -1 2 9 1999.91 230.72 -1 2 -9 2012.35 232.93 -1 2 -9 1780.21 229.32 1 -2 9 1842.55 231.12 1 -2 9 2046.06 229.81 1 2 10 134.91 26.85 -1 -2 -10 138.56 28.51 -1 -2 10 121.12 26.22 -1 -2 10 140.79 26.10 1 2 -10 131.60 27.57 1 2 -10 126.13 26.07 1 -2 -10 129.69 27.98 -1 2 10 142.83 26.80 -1 2 -10 150.93 27.91 -1 2 -10 142.57 26.17 1 -2 10 119.23 26.77 1 -2 10 142.36 25.94 1 2 11 4.02 6.13 -1 -2 -11 6.04 6.70 -1 -2 11 10.62 5.59 1 2 -11 8.78 6.19 1 2 -11 3.48 5.71 1 -2 -11 1.38 6.81 -1 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26.33 12.79 7 0 -5 13.15 13.65 -7 0 6 -2.26 1.35 7 0 -6 -3.93 8.62 7 0 -6 -14.29 7.52 -7 0 7 37.83 17.10 7 0 -7 94.56 21.95 7 0 -7 23.85 22.74 7 0 -8 13.60 15.54 -7 0 9 12.53 9.35 7 0 -9 7.36 14.61 -7 0 10 -5.25 5.56 7 0 -10 4.16 12.18 -7 0 11 1.71 11.43 7 0 -11 5.68 12.45 -7 0 12 0.88 11.50 7 0 -12 3.17 12.78 -7 0 13 68.34 20.97 7 0 -13 9.08 22.71 -7 0 14 3.93 13.24 7 0 -14 4.37 12.12 -7 0 15 20.74 15.29 7 0 -15 -6.40 14.02 -7 0 16 -20.05 9.65 7 0 -16 2.42 3.31 -7 0 17 9.13 15.65 7 0 -17 13.05 16.81 -7 0 18 5.75 14.57 7 0 -18 1.19 13.60 -7 -1 4 122.74 26.79 7 1 -4 51.91 30.27 7 -1 -4 162.79 30.75 7 -1 -4 127.14 34.83 -7 1 4 162.17 27.89 -7 -1 5 17.97 11.21 7 1 -5 37.96 13.22 7 1 -5 27.45 15.49 7 -1 -5 11.71 13.63 7 -1 -5 27.05 15.26 -7 1 5 13.74 11.71 -7 -1 6 65.07 18.02 7 1 -6 52.41 21.28 7 1 -6 46.73 23.96 7 -1 -6 88.29 21.49 7 -1 -6 21.08 22.66 -7 1 6 66.91 19.20 -7 -1 7 -4.39 8.45 7 1 -7 12.80 9.92 7 -1 -7 11.29 10.80 -7 1 7 6.81 9.28 -7 -1 8 6.88 9.27 7 1 -8 9.55 10.99 7 -1 -8 1.61 11.28 -7 1 8 6.86 10.24 -7 -1 9 -5.43 7.52 7 1 -9 -3.07 9.61 7 -1 -9 -0.92 9.94 -7 1 9 8.30 9.22 -7 -1 10 75.48 19.36 7 1 -10 37.11 22.36 7 -1 -10 50.76 23.47 -7 1 10 52.46 19.95 -7 -1 11 5.52 9.12 7 1 -11 -6.20 11.62 7 -1 -11 13.81 11.12 -7 1 11 -6.80 10.53 -7 -1 12 -4.75 9.85 7 1 -12 28.51 12.72 7 -1 -12 0.71 12.00 -7 1 12 -3.79 11.36 -7 -1 13 0.18 4.86 7 1 -13 -24.44 3.18 7 -1 -13 -31.16 3.99 -7 1 13 -9.69 7.96 -7 -1 14 -1.71 9.09 7 1 -14 8.02 11.47 7 -1 -14 -3.72 11.28 -7 1 14 10.64 12.91 -7 -1 15 -12.90 10.29 7 1 -15 14.97 12.29 7 -1 -15 -5.22 11.87 -7 1 15 18.33 13.26 -7 -1 16 22.61 13.00 7 1 -16 10.85 17.19 7 -1 -16 15.49 17.30 -7 1 16 12.61 15.33 -7 -1 17 12.34 12.44 7 1 -17 18.41 15.97 7 -1 -17 0.14 16.52 -7 1 17 4.26 15.84 -7 -1 18 23.95 15.24 7 1 -18 22.08 17.51 7 -1 -18 5.23 17.77 -7 1 18 6.91 16.95 7 -2 -2 5.88 9.86 -7 2 2 14.06 9.01 7 -2 -3 52.25 19.12 7 -2 -3 29.07 20.55 -7 2 3 66.21 17.68 7 2 -4 -2.33 10.32 7 -2 -4 19.17 11.73 7 -2 -4 19.48 11.54 -7 2 4 17.79 10.57 -7 -2 5 2.63 7.29 7 2 -5 8.22 9.78 7 2 -5 -15.84 11.78 7 -2 -5 23.52 10.77 7 -2 -5 17.06 12.78 -7 2 5 6.95 9.54 -7 -2 6 5.01 9.41 7 2 -6 6.09 9.65 7 2 -6 7.06 13.80 7 -2 -6 26.65 12.60 -7 2 6 18.16 11.37 -7 -2 7 49.46 17.05 7 2 -7 31.34 19.36 7 -2 -7 71.60 20.84 -7 2 7 59.49 19.34 -7 -2 8 7.99 10.24 7 2 -8 8.67 10.72 7 -2 -8 22.76 13.08 -7 2 8 2.17 11.12 -7 -2 9 22.91 11.69 7 2 -9 2.42 14.07 7 -2 -9 28.27 15.42 -7 2 9 14.66 13.49 -7 -2 10 -18.47 8.85 7 2 -10 -21.43 8.83 7 -2 -10 6.58 10.44 -7 2 10 31.25 11.13 -7 -2 11 10.44 9.90 7 2 -11 -1.10 12.64 7 -2 -11 6.36 12.58 -7 2 11 16.71 12.89 -7 -2 12 -0.06 10.32 7 2 -12 31.53 12.82 7 -2 -12 17.89 12.97 -7 2 12 -0.89 12.07 -7 -2 13 18.25 10.09 7 2 -13 2.11 11.31 7 -2 -13 -24.43 11.05 -7 2 13 14.81 12.02 -7 -2 14 3.22 8.39 7 2 -14 -9.00 9.00 7 -2 -14 -2.00 8.33 -7 2 14 0.12 9.83 -7 -2 15 30.36 12.34 7 2 -15 -8.66 14.59 7 -2 -15 -1.70 14.92 -7 2 15 12.74 13.93 -7 -2 16 8.78 11.60 7 2 -16 -7.17 13.96 7 -2 -16 17.56 15.01 -7 2 16 14.78 12.85 -7 -2 17 13.08 9.83 7 2 -17 -9.07 12.34 7 -2 -17 0.28 11.57 -7 2 17 -5.34 14.35 7 -3 -1 -1.86 5.85 7 -3 -2 25.05 16.35 -7 3 2 59.75 15.48 -7 3 2 21.57 14.21 7 -3 -3 -3.76 5.61 -7 3 3 -3.37 6.81 -7 3 3 2.01 4.54 7 3 -4 47.24 21.22 7 -3 -4 21.82 21.26 -7 3 4 73.26 18.33 -7 -3 5 5.23 7.40 7 3 -5 -0.86 7.01 7 3 -5 0.66 11.04 7 -3 -5 14.27 9.06 -7 3 5 3.35 7.88 -7 -3 6 3.59 7.51 7 3 -6 1.48 9.25 7 -3 -6 9.90 9.60 -7 3 6 5.23 7.88 -7 -3 7 11.28 8.71 7 3 -7 5.81 12.11 7 -3 -7 6.47 10.36 -7 -3 8 7.38 8.74 7 3 -8 2.07 11.50 7 -3 -8 6.82 11.65 -7 3 8 11.12 8.46 -7 -3 9 -0.86 7.59 7 3 -9 6.35 9.23 7 -3 -9 -0.23 11.01 -7 3 9 11.76 11.41 -7 -3 10 40.43 15.79 7 3 -10 26.97 17.35 7 -3 -10 40.41 20.02 -7 3 10 43.59 19.69 -7 -3 11 7.76 11.53 7 3 -11 24.27 14.35 7 -3 -11 23.48 14.72 -7 3 11 -3.44 15.29 -7 -3 12 89.70 19.25 7 3 -12 19.21 22.18 7 -3 -12 -45.80 23.04 -7 3 12 96.33 23.58 -7 -3 13 2.22 10.53 7 3 -13 -1.07 12.27 7 -3 -13 4.59 11.90 -7 3 13 17.22 15.77 -7 -3 14 10.49 10.03 7 3 -14 1.03 12.30 7 -3 -14 -5.52 11.48 -7 3 14 1.92 14.75 -7 -3 15 8.67 9.68 7 3 -15 -5.10 12.48 7 -3 -15 -11.75 10.67 -7 3 15 4.72 13.36 -7 -3 16 -5.52 9.02 7 3 -16 11.00 12.12 7 -3 -16 1.74 8.31 -7 3 16 -5.45 11.00 -7 -3 17 13.30 11.25 7 3 -17 22.72 16.54 7 -3 -17 -26.39 15.58 -7 3 17 17.56 13.04 7 -4 0 17.01 10.19 -7 4 0 5.65 10.07 -7 4 0 0.82 7.57 7 -4 -1 -6.58 8.97 -7 4 1 -3.60 8.34 -7 4 1 9.02 6.25 -7 4 -1 5.61 8.03 7 -4 1 0.50 7.48 -7 4 2 5.68 9.44 7 -4 2 0.61 7.87 7 4 -3 2.71 7.80 7 4 -3 -2.62 7.75 -7 4 3 1.56 8.98 -7 -4 4 9.93 8.90 7 4 -4 5.93 11.60 7 4 -4 13.46 11.96 -7 4 4 9.30 11.16 7 4 -5 69.91 23.64 -7 -4 6 6.99 11.07 7 4 -6 13.74 12.38 -7 -4 7 114.69 23.87 7 4 -7 46.96 26.30 -7 4 7 89.25 26.17 -7 -4 8 1.08 5.98 7 4 -8 -12.53 1.96 -7 4 8 -9.17 9.55 -7 -4 9 63.32 20.21 7 4 -9 45.15 24.27 7 -4 -9 59.03 24.16 -7 4 9 96.61 24.48 -7 -4 10 12.00 9.58 7 4 -10 -0.54 11.77 7 -4 -10 6.95 12.24 -7 4 10 3.97 14.59 -7 -4 11 24.73 12.36 7 4 -11 6.12 12.14 7 -4 -11 -14.18 13.03 -7 4 11 21.94 16.02 -7 -4 12 -0.40 9.00 7 4 -12 10.89 8.41 7 -4 -12 1.67 9.39 -7 4 12 -9.12 13.55 -7 -4 13 6.51 11.69 7 4 -13 0.34 10.18 7 -4 -13 1.75 12.14 -7 4 13 4.69 13.07 -7 -4 14 5.15 10.07 7 4 -14 -6.47 10.19 7 -4 -14 7.19 11.86 -7 4 14 -4.76 12.81 -7 -4 15 4.29 9.90 7 4 -15 6.88 9.71 7 -4 -15 0.30 12.22 -7 4 15 -19.44 15.66 -7 -4 16 16.56 12.37 7 4 -16 -4.96 13.20 7 -4 -16 17.84 13.21 -7 4 16 -8.07 18.20 -7 5 0 25.48 16.94 -7 5 1 2.90 9.40 -7 5 -1 -9.15 9.68 -7 5 2 45.31 16.48 -7 5 -2 8.27 17.56 7 5 -3 18.02 12.92 -7 5 3 2.63 12.03 -7 5 -3 9.80 13.47 -7 -5 4 47.95 17.80 7 5 -4 41.03 22.52 -7 5 4 77.11 22.20 -7 5 -4 64.25 24.11 -7 -5 5 6.26 8.88 7 5 -5 7.63 12.46 -7 5 5 -1.64 11.38 -7 5 -5 9.12 13.93 -7 -5 6 17.14 12.56 7 5 -6 11.71 14.69 -7 5 6 16.54 15.11 -7 -5 7 24.72 12.91 7 5 -7 0.65 13.49 -7 5 7 6.29 14.60 -7 -5 8 8.65 12.87 7 5 -8 15.91 13.78 -7 5 8 14.53 15.31 -7 -5 9 1.07 7.77 7 5 -9 -3.83 9.08 -7 5 9 -3.07 12.37 -7 -5 10 22.63 12.50 7 5 -10 -5.07 14.66 -7 5 10 22.76 16.13 -7 -5 11 13.34 12.79 7 5 -11 22.84 13.11 7 -5 -11 0.93 12.33 -7 5 11 8.89 15.84 -7 -5 12 24.48 12.88 7 -5 -12 -13.19 14.67 -7 5 12 24.02 17.74 -7 -5 13 1.76 9.39 7 5 -13 12.22 10.31 7 -5 -13 1.50 10.48 -7 5 13 -11.39 15.07 -7 -5 14 4.07 9.94 7 5 -14 2.93 10.96 7 -5 -14 -1.49 12.33 -7 5 14 -0.23 15.54 7 5 -15 10.74 7.97 7 -5 -15 -29.20 11.10 -7 5 15 -7.43 11.10 -7 6 0 22.66 18.45 -7 6 1 39.93 21.31 -7 6 -1 36.63 21.24 -7 6 2 10.88 12.94 -7 6 -2 -4.74 15.29 7 6 -3 -10.48 9.80 -7 6 3 -14.46 6.73 -7 6 -3 -14.45 10.77 7 6 -4 18.97 15.96 -7 6 4 12.71 19.51 -7 6 -4 14.77 19.87 7 6 -5 33.27 23.24 -7 6 5 54.80 24.98 -7 6 -5 60.38 26.07 7 6 -6 8.84 14.70 -7 6 6 10.41 16.43 -7 6 -6 10.68 17.07 -7 -6 7 40.78 14.30 7 6 -7 -14.16 17.02 -7 6 7 38.02 18.88 -7 6 -7 18.09 21.06 -7 -6 8 9.11 10.24 7 6 -8 0.06 10.31 -7 6 8 -5.60 13.77 -7 6 -8 1.28 16.19 -7 -6 9 25.06 15.80 7 6 -9 6.02 17.40 -7 6 9 42.10 19.06 -7 6 -9 25.29 23.31 -7 -6 10 1.78 10.94 7 6 -10 0.42 11.14 -7 6 10 10.41 15.16 -7 -6 11 11.98 11.34 7 6 -11 -8.79 11.98 -7 6 11 8.18 13.60 -7 -6 12 0.42 10.37 7 6 -12 -0.34 11.11 -7 6 12 3.53 12.03 -7 -6 13 16.51 10.89 7 6 -13 -10.78 12.18 7 -6 -13 -2.59 12.31 -7 6 13 0.85 13.21 7 -6 -14 0.70 12.07 -7 6 14 -1.25 13.18 -7 7 0 -26.90 14.89 7 7 -1 -4.38 18.27 -7 7 1 12.86 17.64 -7 7 -1 4.95 19.80 7 7 -2 15.11 25.34 -7 7 2 33.50 20.79 -7 7 -2 40.28 25.16 7 7 -3 -6.27 16.45 -7 7 3 -22.44 14.02 -7 7 -3 32.16 20.90 7 7 -4 -27.00 15.93 -7 7 4 23.87 16.32 -7 7 -4 16.29 19.69 7 7 -5 3.35 16.42 -7 7 5 16.87 19.24 -7 7 -5 16.57 20.49 7 7 -6 16.42 17.91 -7 7 6 13.38 20.52 -7 7 -6 20.07 20.73 -7 -7 7 0.05 9.54 7 7 -7 2.86 13.72 -7 7 7 14.27 17.50 -7 7 -7 10.52 18.33 -7 -7 8 5.10 9.94 7 7 -8 10.07 15.23 -7 7 8 14.42 16.62 -7 7 -8 -15.68 21.45 -7 -7 9 14.01 11.01 7 7 -9 9.60 14.65 -7 7 9 1.98 17.19 -7 -7 10 8.91 7.13 7 7 -10 -11.73 12.42 -7 7 10 -17.41 10.90 -7 7 12 6.14 17.55 -7 8 0 14.78 27.50 7 8 -1 1.37 24.94 -7 8 1 -9.13 25.05 -7 8 -1 70.84 28.94 7 8 -2 22.38 20.67 -7 8 2 -1.20 21.16 -7 8 -2 14.13 24.01 7 8 -3 -19.08 18.88 -7 8 3 4.88 15.30 -7 8 -3 2.21 21.67 7 8 -4 -1.04 16.31 -7 8 4 -5.69 14.17 -7 8 -4 -20.67 19.71 7 8 -5 -22.17 18.07 -7 8 5 10.95 14.00 -7 8 -5 10.33 19.27 7 8 -6 2.99 20.56 -7 8 6 31.26 22.63 -7 8 7 16.37 22.78 -7 8 8 5.78 19.80 -7 8 9 -15.11 12.88 -7 9 0 -18.83 21.39 -7 9 1 -7.51 23.06 -7 9 2 1.16 23.67 -7 9 3 4.77 21.43 -7 9 4 15.18 22.55 8 0 -6 0.58 9.13 -8 0 7 10.46 12.14 8 0 -7 20.83 14.94 8 0 -8 -0.22 11.00 -8 0 9 -0.86 10.91 8 0 -9 21.90 12.72 -8 0 10 -0.45 7.93 8 0 -10 -16.36 9.80 -8 0 11 0.83 11.39 8 0 -11 -11.90 9.97 -8 0 12 -15.51 10.98 8 0 -12 4.63 8.54 -8 0 13 10.05 13.24 8 0 -13 4.28 15.37 -8 0 14 -2.24 11.01 8 0 -14 -3.91 15.03 8 -1 -5 51.35 17.70 -8 1 5 10.12 12.75 8 1 -6 -4.38 2.50 8 -1 -6 -4.26 12.07 -8 1 6 -3.27 2.71 -8 -1 7 13.79 8.82 8 1 -7 4.82 8.31 8 -1 -7 -0.30 15.47 -8 1 7 -10.45 8.17 -8 -1 8 -3.66 9.20 8 1 -8 -5.70 8.36 8 -1 -8 -3.69 14.97 -8 -1 9 20.71 12.28 8 1 -9 15.70 14.80 8 -1 -9 -22.55 16.41 -8 1 9 15.38 11.66 -8 -1 10 -11.94 8.16 8 1 -10 12.45 10.40 8 -1 -10 4.14 10.79 -8 1 10 4.06 13.95 -8 -1 11 6.79 9.85 8 1 -11 24.15 12.81 -8 1 11 -11.09 13.91 -8 -1 12 -1.89 11.76 8 1 -12 18.85 12.28 8 -1 -12 13.60 15.84 -8 1 12 0.06 14.37 -8 -1 13 1.56 11.37 8 1 -13 7.77 13.79 8 -1 -13 18.03 15.67 -8 -1 14 6.53 10.95 8 1 -14 -30.30 13.55 8 -1 -14 19.91 15.81 -8 1 14 11.81 15.24 8 -2 -4 9.01 13.31 -8 2 4 7.59 9.64 8 -2 -5 2.86 11.74 -8 2 5 -0.39 9.08 -8 -2 6 0.99 10.41 8 -2 -6 24.29 15.12 -8 2 6 17.78 12.10 -8 -2 7 0.59 4.58 8 -2 -7 -23.55 11.00 -8 -2 8 7.42 15.03 8 2 -8 39.02 18.16 8 -2 -8 64.82 20.71 -8 -2 9 10.78 8.23 8 2 -9 -19.21 6.90 8 -2 -9 -0.49 11.10 -8 2 9 4.58 10.56 -8 -2 10 13.20 12.07 8 2 -10 -15.20 12.32 8 -2 -10 8.10 12.10 -8 2 10 6.65 13.99 -8 -2 11 -2.66 11.35 8 2 -11 21.73 13.61 8 -2 -11 -11.62 13.21 -8 2 11 -0.46 12.41 -8 -2 12 7.32 11.77 8 2 -12 14.03 13.39 8 -2 -12 -14.08 13.20 -8 2 12 0.68 14.33 -8 -2 13 11.57 11.86 8 2 -13 20.40 15.46 8 -2 -13 1.20 15.71 -8 2 13 1.44 15.97 8 -2 -14 16.96 13.27 -8 2 14 -13.76 14.29 8 -3 -3 17.59 11.45 -8 3 3 -6.89 10.39 8 -3 -4 20.33 15.23 -8 3 4 14.76 13.54 8 -3 -5 17.24 15.76 -8 3 5 16.36 14.22 -8 -3 6 12.44 12.09 8 3 -6 10.60 12.62 8 -3 -6 12.84 14.18 -8 3 6 -9.62 12.57 -8 -3 7 21.38 11.03 8 3 -7 -19.17 11.20 8 -3 -7 18.74 14.62 -8 3 7 3.68 12.38 -8 -3 8 15.47 21.10 8 -3 -8 8.95 25.08 -8 3 8 7.35 26.25 -8 -3 9 0.79 6.52 8 3 -9 -24.99 8.48 8 -3 -9 4.47 6.01 -8 -3 10 -9.33 7.82 8 3 -10 -8.56 7.29 8 -3 -10 -1.16 4.74 -8 3 10 -12.62 10.42 -8 -3 11 0.56 10.43 8 -3 -11 -15.02 9.06 -8 3 11 0.28 10.69 -8 -3 12 12.43 13.21 8 3 -12 -5.17 12.39 8 -3 -12 17.80 13.19 -8 3 12 -0.54 13.50 8 3 -13 25.61 15.91 8 -3 -13 28.56 16.59 -8 3 13 -4.30 14.68 -8 4 1 19.39 12.25 -8 4 2 -5.54 4.47 8 -4 -3 13.28 10.04 -8 4 3 -12.11 7.37 8 -4 -4 -9.16 10.01 -8 4 4 7.58 7.41 8 -4 -5 5.20 14.28 -8 4 5 20.66 11.91 -8 -4 6 17.23 8.92 8 4 -6 -17.42 14.04 8 -4 -6 -14.81 10.12 -8 4 6 8.20 8.60 -8 -4 7 -6.54 14.88 8 4 -7 23.97 18.17 8 -4 -7 -1.80 14.48 -8 4 7 32.76 16.23 -8 -4 8 4.02 14.40 8 4 -8 -1.04 16.50 8 -4 -8 6.21 14.56 -8 4 8 38.08 17.12 -8 -4 9 11.14 10.37 8 4 -9 -2.57 11.00 8 -4 -9 -4.65 10.11 -8 4 9 -22.91 16.83 -8 -4 10 1.81 10.09 8 4 -10 6.34 8.67 8 -4 -10 -5.50 10.02 -8 4 10 -26.45 14.82 -8 -4 11 6.71 10.89 8 4 -11 -10.82 11.13 8 -4 -11 3.35 12.79 -8 4 11 -7.12 16.37 8 -4 -12 -6.31 14.88 -8 4 12 12.14 21.17 -8 5 0 10.33 15.12 -8 5 1 -5.91 11.74 -8 5 2 -7.32 11.03 -8 5 3 27.28 19.09 -8 5 4 22.30 18.18 -8 5 5 19.74 17.64 -8 -5 6 6.22 9.80 8 5 -6 17.28 15.74 -8 5 6 -9.19 14.50 -8 -5 7 -6.38 7.51 8 5 -7 -0.24 11.61 8 -5 -7 -4.39 5.27 -8 5 7 -26.34 14.79 -8 -5 8 16.56 15.00 8 5 -8 -27.02 17.99 8 -5 -8 29.09 14.18 -8 5 8 5.71 16.81 8 5 -9 9.46 15.41 8 -5 -9 -2.64 11.17 -8 5 9 -5.94 16.19 8 -5 -10 -12.15 8.70 -8 5 10 -6.50 14.16 8 -5 -11 -2.96 18.42 -8 5 11 30.56 20.37 -8 6 0 8.13 19.60 -8 6 1 5.81 20.02 -8 6 -1 26.41 24.12 -8 6 2 -6.71 16.61 -8 6 -2 12.93 21.74 -8 6 3 -17.47 12.82 -8 6 4 2.38 17.36 -8 6 5 7.44 17.02 -8 6 6 14.61 21.11 -8 6 7 -2.79 15.29 -8 6 8 14.09 18.74 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 22492 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z' '-x+1/2, y+1/2, -z+1/2' 'x, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z' 'x-1/2, -y-1/2, z-1/2' '-x, y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.7500 0.5000 0.31652(6) 0.0717(6) Uani 1 2 d S T P A . O1 O 0.6078(7) 0.4026(4) 0.2549(3) 0.0662(14) Uani 1 1 d . U . . . O2 O 0.4889(9) 0.3567(6) 0.3529(4) 0.112(2) Uani 1 1 d . U . . . N1 N 0.6406(10) 0.6421(6) 0.3741(3) 0.083(2) Uani 1 1 d . . . . . C1 C 0.625(2) 0.766(2) 0.3554(12) 0.063(3) Uiso 0.5 1 d . . . A 1 H1 H 0.6612 0.7859 0.3109 0.076 Uiso 0.5 1 calc R . . A 1 C2 C 0.5654(19) 0.8684(16) 0.3916(8) 0.055(2) Uiso 0.5 1 d . . . A 1 H2 H 0.5728 0.9531 0.3739 0.066 Uiso 0.5 1 calc R . . A 1 C3 C 0.498(2) 0.8484(15) 0.4505(8) 0.063(3) Uiso 0.5 1 d D . . A 1 C4 C 0.501(2) 0.7187(16) 0.4738(8) 0.069(3) Uiso 0.5 1 d . . . A 1 H4 H 0.4694 0.6987 0.5188 0.083 Uiso 0.5 1 calc R . . A 1 C5 C 0.550(2) 0.6223(17) 0.4303(8) 0.067(3) Uiso 0.5 1 d . . . A 1 H5 H 0.5190 0.5367 0.4405 0.081 Uiso 0.5 1 calc R . . A 1 C7 C 0.4990(12) 0.3427(7) 0.2913(5) 0.081(2) Uani 1 1 d . U . . . C8 C 0.3904(18) 0.2500 0.2500 0.096(4) Uani 1 2 d DS TU P . . O3 O 0.2500 0.5000 0.4246(13) 0.080(10) Uani 0.25 2 d S T P . . H3A H 0.3021 0.4881 0.3881 0.120 Uiso 0.25 1 d G . . . . H3B H 0.1816 0.4400 0.4297 0.120 Uiso 0.25 1 d G . . . . C1A C 0.669(3) 0.767(2) 0.3537(12) 0.063(3) Uiso 0.5 1 d . . . A 2 H1A H 0.7171 0.7855 0.3112 0.076 Uiso 0.5 1 calc R . . A 2 C5A C 0.622(2) 0.6133(17) 0.4430(8) 0.067(3) Uiso 0.5 1 d . . . A 2 H5A H 0.6351 0.5275 0.4586 0.081 Uiso 0.5 1 calc R . . A 2 C2A C 0.6279(19) 0.8570(16) 0.3958(8) 0.055(2) Uiso 0.5 1 d . . . A 2 H2A H 0.6261 0.9435 0.3803 0.066 Uiso 0.5 1 calc R . . A 2 C3A C 0.586(2) 0.8310(15) 0.4636(7) 0.063(3) Uiso 0.5 1 d D . . A 2 C4A C 0.587(2) 0.7069(15) 0.4868(9) 0.069(3) Uiso 0.5 1 d . . . A 2 H4A H 0.5631 0.6879 0.5328 0.083 Uiso 0.5 1 calc R . . A 2 C1AA C 0.5025(18) 0.9385(13) 0.5064(8) 0.060(4) Uiso 0.5 1 d D . . . . C0AA C 0.348(3) 0.930(3) 0.4872(14) 0.067(8) Uiso 0.25 1 d D . . A . C2AA C 0.661(4) 0.923(3) 0.5234(15) 0.073(9) Uiso 0.25 1 d D . . A . C9B C 0.312(3) 0.327(2) 0.1861(9) 0.095(6) Uiso 0.5 1 d D . . B -2 H9BA H 0.2399 0.3942 0.2029 0.143 Uiso 0.5 1 calc GR . . B -2 H9BB H 0.2517 0.2668 0.1577 0.143 Uiso 0.5 1 calc GR . . B -2 H9BC H 0.3987 0.3663 0.1593 0.143 Uiso 0.5 1 calc GR . . B -2 C9A C 0.264(2) 0.3292(17) 0.2230(9) 0.085(5) Uiso 0.5 1 d D . . B -1 H9AA H 0.2402 0.3992 0.2547 0.127 Uiso 0.5 1 calc GR . . B -1 H9AB H 0.1665 0.2770 0.2164 0.127 Uiso 0.5 1 calc GR . . B -1 H9AC H 0.2976 0.3653 0.1794 0.127 Uiso 0.5 1 calc GR . . B -1 H1AA H 0.478(4) 0.886(11) 0.543(4) 0.25(7) Uiso 1 1 d D . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.1002(13) 0.0486(8) 0.0663(9) 0.000 0.000 -0.0004(7) O1 0.072(4) 0.041(2) 0.085(3) 0.001(2) 0.007(3) 0.003(2) O2 0.133(6) 0.078(4) 0.125(5) 0.008(4) 0.050(4) -0.002(4) N1 0.114(7) 0.069(4) 0.065(4) -0.005(3) 0.019(4) 0.000(4) C7 0.077(6) 0.044(4) 0.123(5) 0.005(4) 0.024(4) 0.003(4) C8 0.094(5) 0.078(5) 0.117(5) 0.002(4) 0.000 0.000 O3 0.08(3) 0.13(3) 0.036(13) 0.000 0.000 0.02(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0080 0.0030 '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 0.0130 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0230 0.0120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn -0.1940 2.5020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O1 Zn1 O1 103.9(3) 2_665 . O1 Zn1 N1 103.5(2) 2_665 . O1 Zn1 N1 116.2(3) . . O1 Zn1 N1 103.5(2) . 2_665 O1 Zn1 N1 116.2(3) 2_665 2_665 N1 Zn1 N1 113.6(4) . 2_665 C7 O1 Zn1 108.5(6) . . C1 N1 Zn1 125.0(11) . . C1 N1 C5 108.5(13) . . C5 N1 Zn1 125.7(9) . . C1A N1 Zn1 115.8(10) . . C1A N1 C5A 120.2(13) . . C5A N1 Zn1 115.3(8) . . N1 C1 H1 115.4 . . N1 C1 C2 129.2(19) . . C2 C1 H1 115.4 . . C1 C2 H2 120.2 . . C3 C2 C1 119.7(17) . . C3 C2 H2 120.1 . . C2 C3 C4 115.5(14) . . C2 C3 C1AA 124.4(15) . . C2 C3 C0AA 128.6(16) . . C4 C3 C1AA 111.5(13) . . C4 C3 C0AA 110.7(16) . . C1AA C3 C0AA 50.2(9) . . C3 C4 H4 120.3 . . C5 C4 C3 119.5(15) . . C5 C4 H4 120.3 . . N1 C5 C4 124.2(16) . . N1 C5 H5 117.9 . . C4 C5 H5 117.9 . . O1 C7 C8 114.0(8) . . O2 C7 O1 122.3(9) . . O2 C7 C8 123.7(8) . . C7 C8 C7 109.0(11) 4 . C7 C8 C9B 109.4(9) . . C7 C8 C9B 97.5(8) 4 . C9A C8 C7 105.3(8) . . C9A C8 C7 125.9(8) . 4 H3A O3 H3B 109.5 . . N1 C1A H1A 121.7 . . C2A C1A N1 116.6(19) . . C2A C1A H1A 121.7 . . N1 C5A H5A 120.1 . . C4A C5A N1 119.8(15) . . C4A C5A H5A 120.1 . . C1A C2A H2A 118.9 . . C1A C2A C3A 122.2(17) . . C3A C2A H2A 118.9 . . C2A C3A C1AA 119.1(14) . . C2A C3A C2AA 118.3(17) . . C4A C3A C2A 119.7(15) . . C4A C3A C1AA 119.9(14) . . C4A C3A C2AA 107.9(16) . . C1AA C3A C2AA 50.4(10) . . C5A C4A C3A 118.3(16) . . C5A C4A H4A 120.9 . . C3A C4A H4A 120.9 . . C3 C1AA C0AA 123.2(14) . 5_676 C3 C1AA H1AA 102(9) . . C3A C1AA C0AA 105.7(13) . 5_676 C3A C1AA H1AA 95(9) . . C1AA C1AA C3 119.1(19) 5_676 . C1AA C1AA C3A 127.7(19) 5_676 . C1AA C1AA C0AA 89(2) 5_676 . C1AA C1AA C0AA 46.3(11) 5_676 5_676 C1AA C1AA C2AA 101(2) 5_676 . C1AA C1AA H1AA 136(10) 5_676 . C0AA C1AA C3 73.6(13) . . C0AA C1AA C3A 102.9(15) . . C0AA C1AA C0AA 135.1(14) . 5_676 C0AA C1AA C2AA 169(2) . . C0AA C1AA H1AA 88.6(17) . . C0AA C1AA H1AA 122(6) 5_676 . C2AA C1AA C3 97.7(15) . . C2AA C1AA C3A 67.8(13) . . C2AA C1AA C0AA 55.0(17) . 5_676 C2AA C1AA H1AA 86.9(17) . . C3 C0AA C1AA 84.6(15) . 5_676 C1AA C0AA C3 56.2(13) . . C1AA C0AA C1AA 44.9(14) . 5_676 C1AA C0AA C2AA 91(2) . 5_676 C1AA C0AA C2AA 171(3) . 6_556 C2AA C0AA C3 131(2) 6_556 . C2AA C0AA C3 119(2) 5_676 . C2AA C0AA C1AA 135.0(19) 6_556 5_676 C2AA C0AA C1AA 46.4(11) 5_676 5_676 C2AA C0AA C2AA 88.8(17) 5_676 6_556 C1AA C2AA C3A 61.7(14) . . C1AA C2AA C0AA 156(3) . 6_656 C1AA C2AA C0AA 78.6(18) . 5_676 C0AA C2AA C3A 117(2) 5_676 . C0AA C2AA C3A 108(2) 6_656 . C0AA C2AA C0AA 89.1(19) 5_676 6_656 C8 C9B H9BA 109.5 . . C8 C9B H9BB 109.5 . . C8 C9B H9BC 109.5 . . H9BA C9B H9BB 109.5 . . H9BA C9B H9BC 109.5 . . H9BB C9B H9BC 109.5 . . C8 C9A H9AA 109.5 . . C8 C9A H9AB 109.5 . . C8 C9A H9AC 109.5 . . H9AA C9A H9AB 109.5 . . H9AA C9A H9AC 109.5 . . H9AB C9A H9AC 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Zn1 O1 1.975(5) 2_665 Zn1 O1 1.975(5) . Zn1 N1 2.073(7) . Zn1 N1 2.073(7) 2_665 O1 C7 1.311(10) . O2 C7 1.228(11) . N1 C1 1.35(2) . N1 C5 1.355(18) . N1 C1A 1.38(2) . N1 C5A 1.402(17) . C1 H1 0.9500 . C1 C2 1.37(3) . C2 H2 0.9500 . C2 C3 1.31(2) . C3 C4 1.43(2) . C3 C1AA 1.45(2) . C3 C0AA 1.67(3) . C4 H4 0.9500 . C4 C5 1.38(2) . C5 H5 0.9500 . C7 C8 1.551(12) . C8 C7 1.551(12) 4 C8 C9B 1.628(15) . C8 C9A 1.439(14) . O3 H3A 0.8500 . O3 H3B 0.8498 . C1A H1A 0.9500 . C1A C2A 1.30(3) . C5A H5A 0.9500 . C5A C4A 1.33(2) . C2A H2A 0.9500 . C2A C3A 1.41(2) . C3A C4A 1.37(2) . C3A C1AA 1.56(2) . C3A C2AA 1.64(3) . C4A H4A 0.9500 . C1AA C1AA 1.30(3) 5_676 C1AA C0AA 1.85(3) 5_676 C1AA C0AA 1.34(2) . C1AA C2AA 1.37(3) . C1AA H1AA 0.93(2) . C0AA C1AA 1.85(3) 5_676 C0AA C2AA 1.55(4) 5_676 C0AA C2AA 1.57(5) 6_556 C2AA C0AA 1.55(4) 5_676 C2AA C0AA 1.57(5) 6_656 C9B H9BA 0.9800 . C9B H9BB 0.9800 . C9B H9BC 0.9800 . C9A H9AA 0.9800 . C9A H9AB 0.9800 . C9A H9AC 0.9800 . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_4 Zn1 O1 C7 O2 4.3(10) . . Zn1 O1 C7 C8 -173.5(6) . . Zn1 N1 C1 C2 -175.0(15) . . Zn1 N1 C5 C4 168.9(13) . . Zn1 N1 C1A C2A -167.5(14) . . Zn1 N1 C5A C4A 165.3(13) . . O1 C7 C8 C7 52.5(5) . 4 O1 C7 C8 C9B -52.9(13) . . O1 C7 C8 C9A -84.9(12) . . O2 C7 C8 C7 -125.2(10) . 4 O2 C7 C8 C9B 129.3(12) . . O2 C7 C8 C9A 97.3(12) . . N1 C1 C2 C3 -7(3) . . N1 C1A C2A C3A 12(3) . . N1 C5A C4A C3A -7(3) . . C1 N1 C5 C4 -21(2) . . C1 N1 C1A C2A 62(6) . . C1 N1 C5A C4A 2(2) . . C1 C2 C3 C4 3(3) . . C1 C2 C3 C1AA 148.0(17) . . C1 C2 C3 C0AA -149(2) . . C2 C3 C4 C5 -10(3) . . C2 C3 C1AA C3A -81(2) . . C2 C3 C1AA C1AA 35(3) . 5_676 C2 C3 C1AA C0AA 114(2) . . C2 C3 C1AA C0AA -19(2) . 5_676 C2 C3 C1AA C2AA -72(2) . . C2 C3 C0AA C1AA -106(2) . . C2 C3 C0AA C1AA -69(2) . 5_676 C2 C3 C0AA C2AA -36(3) . 5_676 C2 C3 C0AA C2AA 81(3) . 6_556 C3 C4 C5 N1 20(3) . . C3 C1AA C0AA C1AA -120.9(18) . 5_676 C3 C1AA C0AA C2AA -124(2) . 5_676 C3 C1AA C2AA C3A -4.5(13) . . C3 C1AA C2AA C0AA 125.4(18) . 5_676 C3 C1AA C2AA C0AA 65(6) . 6_656 C4 C3 C1AA C3A 65.4(18) . . C4 C3 C1AA C1AA -178.7(19) . 5_676 C4 C3 C1AA C0AA 126.7(18) . 5_676 C4 C3 C1AA C0AA -99.6(19) . . C4 C3 C1AA C2AA 74(2) . . C4 C3 C0AA C1AA 138.7(14) . 5_676 C4 C3 C0AA C1AA 101.2(17) . . C4 C3 C0AA C2AA -72(3) . 6_556 C4 C3 C0AA C2AA 171.4(19) . 5_676 C5 N1 C1 C2 15(3) . . C5 N1 C1A C2A 10(2) . . C5 N1 C5A C4A -75(3) . . C1A N1 C1 C2 -118(8) . . C1A N1 C5 C4 -8(2) . . C1A N1 C5A C4A 19(2) . . C1A C2A C3A C4A 0(3) . . C1A C2A C3A C1AA -167.0(17) . . C1A C2A C3A C2AA 135(2) . . C5A N1 C1 C2 -13(3) . . C5A N1 C5 C4 93(3) . . C5A N1 C1A C2A -21(2) . . C2A C3A C4A C5A -3(3) . . C2A C3A C1AA C3 66.8(19) . . C2A C3A C1AA C1AA -17(3) . 5_676 C2A C3A C1AA C0AA 82(2) . . C2A C3A C1AA C0AA -63.5(19) . 5_676 C2A C3A C1AA C2AA -104(2) . . C2A C3A C2AA C1AA 105.7(19) . . C2A C3A C2AA C0AA -51(3) . 6_656 C2A C3A C2AA C0AA 48(3) . 5_676 C3A C1AA C0AA C3 -7.7(12) . . C3A C1AA C0AA C1AA -129(2) . 5_676 C3A C1AA C0AA C2AA -132.0(18) . 5_676 C3A C1AA C2AA C0AA 130(2) . 5_676 C3A C1AA C2AA C0AA 70(6) . 6_656 C4A C3A C1AA C3 -100(2) . . C4A C3A C1AA C1AA 176(2) . 5_676 C4A C3A C1AA C0AA -85(2) . . C4A C3A C1AA C0AA 129.8(17) . 5_676 C4A C3A C1AA C2AA 89(2) . . C4A C3A C2AA C1AA -114.4(18) . . C4A C3A C2AA C0AA 89(2) . 6_656 C4A C3A C2AA C0AA -172(2) . 5_676 C1AA C3 C4 C5 -158.7(15) . . C1AA C3 C0AA C1AA 37.5(14) . 5_676 C1AA C3 C0AA C2AA -173(4) . 6_556 C1AA C3 C0AA C2AA 70(2) . 5_676 C1AA C3A C4A C5A 163.9(15) . . C1AA C3A C2AA C0AA -58(2) . 5_676 C1AA C3A C2AA C0AA -156(3) . 6_656 C1AA C1AA C0AA C3 120.9(18) 5_676 . C1AA C1AA C0AA C2AA -4(2) 5_676 5_676 C1AA C1AA C2AA C3A -126.3(19) 5_676 . C1AA C1AA C2AA C0AA -57(6) 5_676 6_656 C1AA C1AA C2AA C0AA 4(2) 5_676 5_676 C0AA C3 C4 C5 147.2(18) . . C0AA C3 C1AA C3A 165(2) . . C0AA C3 C1AA C1AA -79(2) . 5_676 C0AA C3 C1AA C0AA -133.7(17) . 5_676 C0AA C3 C1AA C2AA 173(2) . . C0AA C1AA C0AA C3 120.9(18) 5_676 . C0AA C1AA C0AA C1AA -0.002(3) 5_676 5_676 C0AA C1AA C0AA C2AA -4(2) 5_676 5_676 C0AA C1AA C2AA C3A -130(2) 5_676 . C0AA C1AA C2AA C3A 31(13) . . C0AA C1AA C2AA C0AA 101(12) . 6_656 C0AA C1AA C2AA C0AA 161(11) . 5_676 C0AA C1AA C2AA C0AA -60(5) 5_676 6_656 C2AA C3A C4A C5A -142.0(19) . . C2AA C3A C1AA C3 171(3) . . C2AA C3A C1AA C1AA 87(3) . 5_676 C2AA C3A C1AA C0AA 40.7(18) . 5_676 C2AA C3A C1AA C0AA -174(2) . . C2AA C1AA C0AA C3 -37(12) . . C2AA C1AA C0AA C1AA -158(13) . 5_676 C2AA C1AA C0AA C2AA -162(11) . 5_676