#------------------------------------------------------------------------------ #$Date: 2024-10-25 04:56:21 +0300 (Fri, 25 Oct 2024) $ #$Revision: 295621 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/29/1572948.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_1572948 loop_ _publ_author_name 'Le Thi Hong, Hai' 'Nguyen, Hien' 'Trinh Hong, Duong' 'Nguyen Hoang, Ninh' 'Nguyen Nhat, Khanh' 'Van Meervelt, Luc' _journal_coeditor_code OO2008 _journal_paper_doi 10.1107/S2056989024010302 _journal_year 2024 _chemical_formula_iupac '(C6 H16 N) {Zn (C21 H13 N2 O3) Cl2]' _chemical_formula_moiety 'C6 H16 N +, C21 H13 Cl2 N2 O3 Zn -' _chemical_formula_sum 'C27 H29 Cl2 N3 O3 Zn' _chemical_formula_weight 579.80 _chemical_name_systematic ; Dichlorido[2-(4-nitrophenyl)-4-phenylquinolin-8-olato]zinc(II) ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _cell_angle_alpha 90 _cell_angle_beta 100.372(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.4571(5) _cell_length_b 13.9115(5) _cell_length_c 18.5703(10) _cell_measurement_reflns_used 8040 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 25.7920 _cell_measurement_theta_min 2.8270 _cell_volume 2657.4(2) _computing_cell_refinement ; CrysAlisPro 1.171.40.25a (Rigaku OD, 2018) ; _computing_data_collection ; CrysAlisPro 1.171.40.25a (Rigaku OD, 2018) ; _computing_data_reduction ; CrysAlisPro 1.171.40.25a (Rigaku OD, 2018) ; _computing_molecular_graphics ; Olex2 1.3 (Dolomanov et al., 2009) ; _computing_publication_material ; Olex2 1.3 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL2016/4 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2014/5 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 293(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 15.9631 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Single source at offset/far, Eos' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0424 _diffrn_reflns_av_unetI/netI 0.0355 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 27564 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.372 _diffrn_reflns_theta_min 2.463 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 1.159 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.72786 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlisPro; Rigaku OD, 2018) ; _exptl_crystal_colour brown _exptl_crystal_density_diffrn 1.449 _exptl_crystal_description block _exptl_crystal_F_000 1200 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.697 _refine_diff_density_min -0.378 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 331 _refine_ls_number_reflns 5416 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.029 _refine_ls_R_factor_all 0.0623 _refine_ls_R_factor_gt 0.0433 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+2.5402P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1012 _refine_ls_wR_factor_ref 0.1133 _reflns_number_gt 4166 _reflns_number_total 5416 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file oo2008.cif _cod_data_source_block ZnOQ _cod_database_code 1572948 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.595 _shelx_estimated_absorpt_t_max 0.801 _shelx_hkl_file ; 0 0 -3 0.29 0.35 0 0 3 -0.08 0.23 0 0 -3 0.13 0.32 0 0 3 0.57 0.35 0 0 3 0.32 0.39 0 0 4 1688.32 27.81 0 0 4 1589.97 24.82 0 0 4 1707.56 26.27 0 0 -4 1687.59 28.00 0 0 -4 1599.38 23.22 0 0 -4 1661.12 26.58 0 0 5 1.66 0.79 0 0 -5 2.09 0.55 0 0 -5 1.30 0.95 0 0 -5 2.22 0.91 0 0 5 1.57 0.76 0 0 6 26.84 2.73 0 0 -6 19.71 2.91 0 0 6 19.07 2.02 0 0 -6 27.19 1.91 0 0 -6 27.30 2.86 0 0 -7 5.95 1.79 0 0 7 1.02 0.67 0 0 -7 4.09 0.90 0 0 -7 5.06 1.56 0 0 7 5.02 1.50 0 0 -8 737.76 18.89 0 0 8 714.55 17.85 0 0 -8 669.10 13.50 0 0 8 710.69 17.39 0 0 8 733.54 16.70 0 0 -8 718.72 20.29 0 0 9 0.42 0.76 0 0 -9 0.97 1.21 0 0 -9 0.47 0.78 0 0 -9 0.82 0.52 0 0 9 0.64 0.79 0 0 9 0.37 0.92 0 0 10 604.20 17.63 0 0 10 640.09 16.70 0 0 10 630.98 17.49 0 0 -10 640.73 20.96 0 0 -10 604.27 13.01 0 0 -10 598.74 18.91 0 0 -11 3.21 0.92 0 0 11 2.46 1.50 0 0 -11 2.04 1.79 0 0 11 0.46 0.82 0 0 11 3.40 1.47 0 0 12 83.15 6.36 0 0 -12 81.06 4.11 0 0 12 80.27 6.02 0 0 12 97.74 7.16 0 0 -12 81.36 8.05 0 0 -13 3.70 0.95 0 0 -13 6.84 2.76 0 0 13 7.28 2.19 0 0 13 2.16 1.38 0 0 13 2.17 1.47 0 0 -14 72.17 8.18 0 0 14 71.19 6.15 0 0 -14 68.28 3.60 0 0 14 68.88 6.29 0 0 14 75.40 6.83 0 0 15 0.61 1.33 0 0 15 2.07 1.52 0 0 16 347.24 15.41 0 0 16 346.94 15.13 0 0 -16 347.90 19.58 0 0 17 1.03 1.56 0 0 -17 -0.56 2.00 0 0 17 1.75 1.80 0 0 18 1.02 1.31 0 0 18 0.26 1.34 0 0 -18 1.95 1.98 0 0 19 0.33 1.17 0 0 -19 -2.55 3.27 0 0 19 -1.98 2.04 0 0 -20 6.80 3.23 0 0 20 10.88 2.88 0 0 20 8.67 2.89 0 0 21 -0.04 1.62 0 0 -21 -1.61 2.21 0 0 21 0.57 1.40 0 0 22 -1.42 2.32 0 0 -22 -1.37 2.66 0 0 23 2.13 2.31 0 0 -23 -3.13 3.29 0 1 -2 853.49 14.54 0 1 2 773.70 13.65 0 -1 -2 831.35 13.83 0 -1 2 824.63 14.61 0 -1 2 842.71 13.70 0 1 -2 776.07 13.26 0 1 -2 826.57 13.52 0 -1 2 834.30 12.74 0 -1 2 778.90 13.19 0 -1 -3 34.07 2.36 0 1 -3 36.79 1.83 0 -1 -3 37.44 2.52 0 1 3 34.70 2.30 0 1 -3 32.71 2.26 0 1 -3 35.53 2.63 0 -1 3 36.70 2.77 0 -1 3 37.43 2.01 0 -1 3 38.52 2.32 0 -1 3 36.10 2.33 0 1 3 38.18 1.71 0 1 -4 167.84 5.98 0 1 4 164.66 4.66 0 -1 4 169.45 6.73 0 -1 4 162.42 5.61 0 -1 4 170.28 5.92 0 -1 -4 166.95 6.19 0 1 -4 167.82 4.63 0 1 4 167.83 5.96 0 1 -4 180.80 6.96 0 -1 4 159.78 4.92 0 -1 5 4.20 1.26 0 -1 -5 6.86 1.37 0 1 5 6.02 0.98 0 1 5 7.19 1.28 0 1 -5 5.21 1.44 0 -1 5 5.75 1.22 0 1 -5 5.59 0.87 0 -1 5 5.43 0.95 0 1 -5 6.72 1.23 0 -1 5 4.09 1.07 0 1 6 40.75 2.75 0 -1 -6 38.30 3.46 0 1 -6 42.53 3.43 0 -1 6 48.34 3.67 0 -1 6 39.73 2.67 0 1 6 36.27 3.14 0 -1 6 39.27 3.14 0 1 -6 38.62 2.34 0 1 6 38.55 3.30 0 -1 -6 41.40 3.86 0 -1 6 33.73 3.66 0 1 -6 45.26 4.15 0 -1 7 119.02 5.95 0 -1 -7 118.35 6.67 0 1 7 120.23 6.37 0 1 -7 115.07 6.26 0 -1 -7 114.64 7.04 0 1 7 119.86 6.14 0 -1 7 121.01 6.24 0 1 -7 120.58 4.51 0 1 -7 120.97 7.33 0 1 7 118.34 5.21 0 -1 7 115.24 7.11 0 -1 8 137.06 7.13 0 -1 -8 138.99 7.77 0 -1 8 138.38 6.81 0 1 -8 140.86 7.40 0 1 8 138.00 7.13 0 -1 -8 130.52 8.25 0 1 8 139.33 7.25 0 1 -8 139.60 8.39 0 1 8 143.74 6.16 0 1 -8 139.30 5.04 0 -1 9 1.39 0.67 0 -1 -9 2.13 1.26 0 1 9 2.23 0.85 0 1 -9 2.04 1.09 0 1 9 2.16 0.98 0 -1 -9 1.41 1.05 0 1 -9 1.86 0.66 0 1 -9 1.58 1.36 0 -1 9 1.70 0.98 0 1 -10 13.92 1.63 0 1 10 15.42 2.20 0 1 -10 12.01 2.55 0 1 10 18.24 2.81 0 -1 10 10.18 2.13 0 1 -10 16.44 3.27 0 -1 -10 13.18 2.90 0 -1 10 13.13 2.24 0 1 -11 30.93 2.51 0 -1 -11 33.45 4.95 0 -1 11 36.18 4.19 0 1 -11 35.85 5.09 0 1 11 31.84 3.38 0 -1 -11 30.65 2.66 0 1 11 35.15 4.05 0 -1 11 34.86 3.98 0 -1 -12 93.88 8.48 0 1 12 91.60 6.03 0 -1 -12 83.49 4.44 0 1 12 98.30 7.01 0 1 -12 79.92 7.86 0 -1 12 77.73 6.11 0 -1 12 81.69 6.30 0 -1 12 82.03 6.69 0 1 13 96.63 7.27 0 -1 -13 82.49 4.41 0 -1 13 93.46 7.01 0 1 -13 89.27 8.69 0 -1 -13 83.02 8.36 0 -1 13 95.67 7.36 0 1 13 95.70 6.51 0 -1 13 83.71 6.68 0 -1 -14 10.86 1.49 0 1 14 11.90 2.41 0 1 14 11.31 2.64 0 -1 14 9.63 2.50 0 -1 14 11.15 2.72 0 -1 14 13.85 2.89 0 -1 -14 5.11 2.03 0 1 -14 10.16 3.26 0 1 15 3.23 1.54 0 -1 -15 2.67 0.80 0 -1 -15 4.51 2.42 0 1 -15 0.25 2.00 0 1 15 5.49 2.26 0 -1 15 4.15 1.71 0 -1 15 2.94 1.86 0 -1 15 2.75 1.74 0 -1 16 44.68 5.39 0 -1 -16 48.24 7.39 0 1 -16 38.65 6.68 0 -1 16 39.31 5.36 0 -1 16 43.51 5.58 0 1 16 53.06 5.66 0 1 16 52.25 6.06 0 -1 -17 119.85 11.75 0 1 -17 103.88 11.05 0 -1 17 105.44 8.78 0 1 17 104.07 8.10 0 1 17 99.55 8.46 0 -1 17 102.28 8.30 0 -1 17 109.80 8.96 0 -1 18 56.05 6.72 0 -1 -18 51.47 8.12 0 1 -18 49.50 7.86 0 1 18 57.48 6.73 0 -1 18 56.14 6.34 0 1 18 55.51 6.16 0 1 19 14.96 3.75 0 -1 19 19.16 4.19 0 -1 19 16.62 3.62 0 1 19 27.76 4.69 0 -1 -19 16.48 4.97 0 1 -19 15.64 5.11 0 1 20 6.24 2.67 0 1 20 2.47 1.58 0 -1 20 5.68 2.61 0 -1 20 6.31 2.56 0 1 -20 2.35 2.54 0 -1 -20 7.16 4.08 0 1 21 7.55 2.78 0 -1 21 5.21 2.37 0 1 -21 1.30 2.53 0 1 21 3.13 2.15 0 -1 -21 6.39 4.43 0 1 22 1.97 2.18 0 -1 -22 -1.45 2.58 0 -1 22 -0.03 1.56 0 1 22 0.81 1.64 0 -1 23 0.28 1.94 0 1 -23 -1.44 2.89 0 -1 -23 -3.37 3.33 0 -1 24 5.51 2.61 0 -2 0 268.91 6.58 0 2 0 255.93 5.12 0 2 0 270.39 6.35 0 -2 0 271.64 6.37 0 2 0 264.73 6.21 0 -2 0 261.88 5.10 0 -2 0 275.28 6.21 0 2 0 267.85 6.40 0 -2 1 693.18 12.23 0 2 -1 685.71 12.62 0 -2 1 686.79 12.69 0 2 1 656.73 12.22 0 2 -1 686.47 12.31 0 -2 -1 655.34 12.19 0 2 -1 676.70 11.73 0 -2 1 675.17 12.31 0 -2 1 655.74 11.25 0 -2 1 688.81 11.60 0 -2 2 499.87 10.06 0 2 -2 525.56 11.29 0 -2 -2 509.60 10.81 0 -2 2 508.34 10.45 0 2 -2 515.24 10.21 0 -2 -2 512.94 9.01 0 2 2 493.04 10.77 0 2 -2 464.47 9.97 0 2 -2 510.93 11.02 0 -2 2 500.09 9.79 0 -2 2 519.97 11.33 0 -2 -3 131.93 5.34 0 -2 3 131.66 5.70 0 2 3 123.52 5.03 0 2 -3 130.69 5.70 0 2 -3 137.34 4.98 0 -2 3 132.54 4.92 0 -2 3 132.35 5.16 0 -2 4 74.23 3.66 0 2 -4 73.78 4.70 0 2 -4 78.51 4.09 0 -2 -4 78.94 4.41 0 -2 4 80.36 4.81 0 2 4 79.00 4.22 0 -2 4 80.54 4.35 0 -2 4 71.02 3.90 0 2 4 77.22 2.54 0 2 -5 456.34 11.82 0 -2 5 429.78 10.69 0 2 5 459.20 12.06 0 2 5 458.75 8.94 0 -2 -5 469.54 12.76 0 2 -5 478.39 13.58 0 -2 -5 481.93 13.19 0 -2 5 471.71 13.71 0 -2 5 472.64 12.25 0 -2 5 426.77 11.44 0 -2 6 0.26 0.40 0 -2 -6 1.66 0.92 0 2 -6 0.13 0.90 0 2 6 0.30 0.36 0 -2 6 0.58 0.81 0 -2 6 0.36 0.57 0 2 6 -0.16 0.53 0 2 -6 -0.03 0.44 0 2 -7 527.12 16.30 0 2 7 506.53 14.18 0 -2 7 515.89 14.38 0 -2 7 513.96 16.34 0 -2 7 495.13 13.78 0 -2 -7 499.79 15.19 0 -2 7 488.59 12.61 0 2 7 498.86 11.24 0 2 -7 508.46 14.20 0 -2 8 36.80 3.62 0 -2 8 35.55 3.07 0 -2 8 44.42 4.09 0 2 8 40.11 3.95 0 2 -8 46.35 4.18 0 -2 -8 44.26 4.49 0 2 8 42.67 3.03 0 2 -8 40.52 4.62 0 -2 -9 94.70 7.43 0 2 -9 109.74 6.90 0 -2 -9 108.30 7.45 0 2 9 110.91 5.37 0 -2 9 105.72 6.50 0 2 9 107.61 6.74 0 -2 9 100.25 5.41 0 2 -9 109.59 8.07 0 -2 9 105.59 6.72 0 2 10 178.15 9.12 0 -2 -10 177.51 10.77 0 2 -10 184.43 10.94 0 2 10 195.18 7.65 0 2 -10 181.68 9.46 0 -2 10 183.86 9.32 0 -2 10 181.58 9.05 0 2 -11 82.93 6.69 0 2 11 89.91 6.78 0 2 11 93.03 5.51 0 -2 11 91.20 6.86 0 2 -11 98.48 8.36 0 -2 11 93.82 6.74 0 -2 -11 83.42 7.82 0 2 12 295.52 12.80 0 -2 -12 288.23 15.17 0 2 -12 264.99 14.76 0 -2 12 277.68 12.57 0 -2 12 312.90 13.02 0 2 12 294.56 10.83 0 2 13 60.18 5.87 0 2 -13 71.30 7.72 0 -2 -13 64.93 7.43 0 2 13 64.65 5.10 0 -2 13 63.23 6.01 0 -2 13 61.08 5.90 0 -2 14 63.62 6.42 0 -2 14 63.53 5.86 0 2 14 61.78 6.22 0 2 14 71.74 5.68 0 -2 14 62.94 6.26 0 -2 -14 57.79 4.00 0 2 -14 67.54 7.91 0 -2 -14 69.49 8.04 0 2 15 216.38 10.40 0 -2 15 192.93 11.45 0 -2 15 207.39 11.06 0 -2 -15 194.37 7.28 0 -2 -15 189.74 14.24 0 2 15 198.91 11.57 0 -2 15 227.92 12.35 0 2 -15 203.70 14.23 0 -2 16 44.22 5.61 0 -2 16 42.15 5.52 0 2 -16 36.73 6.59 0 2 16 40.79 5.50 0 -2 16 45.66 5.21 0 2 16 48.65 5.15 0 -2 -16 47.57 7.40 0 2 -17 37.07 6.73 0 -2 17 33.64 4.77 0 -2 -17 33.10 6.25 0 2 17 43.19 5.01 0 2 17 41.40 5.64 0 -2 17 37.58 5.38 0 -2 17 35.67 5.12 0 2 18 1.26 1.93 0 2 -18 0.33 2.20 0 -2 18 -0.59 1.36 0 2 18 3.17 1.81 0 -2 -18 -0.43 1.91 0 -2 18 3.68 2.35 0 -2 18 1.30 1.56 0 -2 19 2.41 1.75 0 2 -19 1.59 2.43 0 2 19 1.06 1.43 0 2 19 1.45 1.40 0 -2 -19 -3.88 3.09 0 -2 19 0.22 1.69 0 -2 -20 0.40 2.59 0 2 20 -0.33 1.70 0 -2 20 1.27 1.56 0 2 -20 -2.40 3.03 0 2 20 -1.84 1.79 0 2 21 7.69 3.14 0 2 -21 1.20 2.47 0 -2 21 6.19 2.49 0 -2 -21 3.35 2.92 0 -2 -22 -0.93 2.92 0 2 -22 3.21 3.35 0 -2 22 2.44 2.13 0 2 22 1.59 2.18 0 2 23 4.05 2.81 0 -2 23 13.11 4.25 0 -2 -23 11.00 5.00 0 -2 24 2.03 2.02 0 3 0 0.75 0.45 0 -3 0 -0.02 0.25 0 -3 0 -0.07 0.21 0 3 0 0.03 0.32 0 3 0 0.29 0.30 0 -3 0 0.60 0.40 0 -3 0 0.27 0.33 0 3 1 8.43 1.25 0 -3 1 8.62 1.06 0 -3 -1 8.02 1.22 0 3 -1 7.25 1.23 0 -3 -1 8.27 1.26 0 -3 1 11.84 1.52 0 -3 1 8.51 1.11 0 -3 1 11.01 1.43 0 -3 -1 8.32 0.69 0 3 1 7.33 0.88 0 3 -1 9.71 1.34 0 3 -1 7.90 1.16 0 -3 1 10.63 1.48 0 -3 2 990.10 17.63 0 -3 -2 1004.91 19.06 0 3 -2 1019.65 18.17 0 -3 2 1037.99 18.81 0 3 2 1005.51 19.00 0 3 2 1003.29 16.01 0 -3 2 1000.47 19.51 0 -3 2 1009.29 19.07 0 -3 -2 1005.20 16.24 0 3 -2 1058.40 19.74 0 3 -2 1064.79 19.22 0 -3 2 1056.30 17.75 0 3 -2 1064.48 18.57 0 -3 3 770.02 17.12 0 -3 -3 751.10 16.34 0 -3 -3 768.53 13.63 0 3 -3 779.02 16.69 0 -3 3 772.18 14.84 0 3 -3 743.76 15.23 0 3 -3 808.39 17.26 0 -3 3 757.10 15.26 0 3 3 740.83 16.22 0 -3 3 780.03 16.07 0 -3 4 648.44 16.80 0 -3 -4 709.69 13.66 0 -3 4 698.87 14.64 0 3 -4 709.33 16.87 0 -3 -4 693.16 16.21 0 3 -4 704.39 15.04 0 -3 4 693.28 15.78 0 -3 4 684.44 15.02 0 3 4 680.87 15.94 0 3 5 1188.24 23.28 0 -3 5 1137.65 24.92 0 -3 5 1187.08 23.39 0 -3 5 1180.01 21.77 0 -3 -5 1121.76 23.80 0 3 5 1169.91 16.77 0 -3 5 1179.64 22.56 0 3 -5 1126.12 22.04 0 3 -5 1128.91 24.89 0 3 6 30.86 1.90 0 3 -6 35.62 3.97 0 -3 6 37.56 4.09 0 -3 6 34.72 3.34 0 -3 -6 30.26 3.53 0 -3 6 37.76 3.68 0 3 6 30.85 3.22 0 3 -6 37.16 3.38 0 -3 6 37.17 3.16 0 3 7 28.65 3.31 0 -3 7 23.83 3.00 0 3 7 26.54 1.98 0 -3 7 21.88 2.55 0 -3 7 25.54 2.97 0 3 -7 27.35 3.64 0 -3 -7 23.09 3.25 0 3 -7 23.08 2.87 0 3 8 74.49 5.49 0 -3 8 76.01 5.47 0 -3 8 77.91 5.01 0 3 8 75.87 3.78 0 -3 8 77.12 5.66 0 3 -8 78.16 5.57 0 3 -8 87.36 6.85 0 -3 9 131.00 7.61 0 3 -9 140.10 7.85 0 3 9 135.13 7.94 0 3 -9 145.97 9.34 0 -3 9 133.80 7.91 0 3 9 143.55 5.70 0 -3 9 140.98 7.05 0 -3 10 208.05 8.96 0 3 10 221.73 7.79 0 -3 10 209.50 10.35 0 3 -10 219.64 10.53 0 3 10 216.91 10.60 0 3 -10 212.60 11.95 0 -3 10 210.20 10.09 0 -3 -11 146.98 10.29 0 3 -11 122.04 9.46 0 -3 11 136.79 8.57 0 -3 11 152.42 8.91 0 3 11 144.76 6.57 0 3 11 141.50 8.73 0 -3 11 125.81 7.05 0 3 12 49.45 5.33 0 3 12 47.09 3.94 0 -3 -12 56.84 6.65 0 3 -12 49.66 6.21 0 -3 12 47.50 5.22 0 -3 12 48.39 5.18 0 3 -13 2.02 2.37 0 3 13 3.40 1.26 0 -3 13 0.49 1.35 0 3 13 3.09 1.83 0 -3 13 0.12 1.05 0 -3 -13 1.99 1.45 0 3 -14 0.96 1.66 0 3 14 1.39 1.70 0 3 14 1.68 1.12 0 -3 14 -0.82 1.39 0 -3 14 -2.55 1.99 0 -3 -14 -0.29 1.87 0 3 -15 10.98 3.65 0 -3 -15 5.28 3.01 0 -3 15 11.11 2.96 0 -3 15 4.40 1.53 0 3 15 8.46 2.21 0 3 15 11.37 2.98 0 -3 15 5.63 1.67 0 3 -16 72.35 9.16 0 -3 -16 83.86 9.62 0 -3 16 75.54 7.62 0 -3 16 75.04 7.35 0 -3 16 77.68 6.91 0 3 16 80.46 7.77 0 3 16 73.11 6.03 0 -3 17 -2.35 2.04 0 -3 17 0.54 1.15 0 -3 -17 1.49 2.17 0 3 17 1.04 0.95 0 3 -17 0.94 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495.23 10.09 0 4 -2 520.60 13.35 0 -4 -2 494.97 12.87 0 -4 2 496.73 13.42 0 -4 2 502.45 12.84 0 -4 2 520.80 11.68 0 4 2 493.10 12.74 0 4 -2 491.43 12.25 0 -4 3 15.75 2.14 0 4 3 13.28 1.40 0 -4 -3 14.78 1.57 0 -4 -3 14.34 2.01 0 -4 3 13.87 1.72 0 4 3 12.65 1.90 0 -4 3 14.26 2.13 0 4 -3 13.53 2.05 0 4 -3 16.80 2.33 0 4 -3 16.03 2.00 0 4 -3 16.14 2.00 0 -4 3 15.14 1.89 0 -4 4 211.04 7.85 0 4 -4 215.78 7.88 0 4 -4 215.85 8.86 0 -4 4 213.45 7.46 0 -4 -4 205.98 8.66 0 -4 4 205.76 9.09 0 4 4 206.85 8.46 0 -4 4 220.47 8.57 0 4 -4 210.85 9.06 0 -4 -4 208.69 6.58 0 -4 5 79.34 4.94 0 4 -5 83.98 5.95 0 -4 -5 91.64 5.84 0 -4 5 76.88 5.71 0 4 -5 91.71 5.95 0 4 -5 85.38 5.02 0 4 5 79.41 5.39 0 -4 5 90.27 5.04 0 -4 -5 83.89 4.33 0 -4 5 85.68 5.11 0 -4 5 83.57 5.43 0 -4 6 570.69 14.98 0 -4 -6 589.99 13.86 0 -4 6 564.94 15.24 0 -4 6 553.50 16.07 0 4 -6 564.94 14.93 0 -4 6 593.14 15.05 0 4 6 559.10 16.06 0 4 -6 582.67 17.48 0 4 6 550.92 9.28 0 4 7 31.06 1.88 0 -4 -7 28.31 2.97 0 -4 7 28.58 3.30 0 4 7 26.47 3.34 0 4 -7 28.37 3.83 0 4 -7 31.10 3.40 0 -4 7 25.67 2.96 0 -4 7 27.88 3.41 0 4 8 514.99 16.17 0 -4 8 507.34 15.71 0 4 8 513.28 10.46 0 -4 8 493.34 14.72 0 4 -8 500.51 15.25 0 -4 8 508.28 16.26 0 4 -8 520.64 18.05 0 -4 9 136.37 8.25 0 4 9 131.79 5.02 0 4 -9 124.07 7.47 0 -4 9 127.58 7.77 0 4 -9 125.36 8.96 0 4 9 130.71 7.97 0 -4 9 116.98 6.92 0 -4 10 140.29 8.53 0 4 -10 139.91 9.83 0 4 -10 134.58 8.14 0 4 10 150.80 8.95 0 -4 10 143.11 8.89 0 -4 10 146.78 7.97 0 4 10 137.63 5.66 0 -4 11 2.77 1.23 0 4 -11 0.39 1.23 0 4 11 2.55 0.88 0 -4 11 4.67 1.64 0 4 11 2.71 0.97 0 -4 11 0.82 1.29 0 -4 12 1.87 1.00 0 -4 12 1.13 1.21 0 4 12 3.98 1.83 0 4 -12 3.69 2.06 0 -4 12 2.62 1.59 0 4 12 5.16 1.28 0 -4 13 3.84 1.96 0 -4 13 1.65 1.21 0 -4 13 0.72 1.05 0 4 13 1.82 1.04 0 4 13 1.58 1.52 0 4 -13 -0.65 1.53 0 -4 -13 1.65 1.74 0 4 14 130.23 9.58 0 4 14 145.52 7.38 0 -4 14 132.96 9.53 0 -4 -14 135.30 11.73 0 4 -14 134.82 11.62 0 -4 14 142.05 9.92 0 4 -15 2.13 2.26 0 -4 15 0.29 1.88 0 -4 -15 -1.61 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236.88 8.86 0 -5 1 221.03 7.69 0 5 -1 196.47 7.89 0 -5 -1 218.71 8.55 0 5 1 198.86 6.44 0 5 -1 226.22 8.56 0 -5 1 216.58 8.80 0 -5 2 8.13 1.68 0 -5 2 6.83 1.31 0 -5 2 6.62 1.16 0 -5 -2 6.77 1.50 0 5 -2 5.83 1.44 0 5 2 8.84 1.22 0 -5 2 7.08 1.58 0 -5 2 7.93 1.75 0 5 2 5.82 1.34 0 5 -2 4.66 1.20 0 -5 -2 8.69 0.89 0 5 -2 5.75 1.46 0 -5 -2 8.29 1.64 0 -5 3 86.67 5.80 0 5 3 81.86 3.82 0 -5 -3 86.73 5.55 0 5 3 78.69 5.31 0 5 -3 87.58 5.71 0 -5 -3 84.93 4.03 0 5 -3 88.74 5.55 0 5 -3 79.27 4.93 0 -5 3 83.91 4.65 0 -5 3 88.95 4.84 0 -5 3 87.68 5.58 0 5 4 49.81 4.34 0 -5 4 44.00 3.41 0 5 -4 42.09 4.00 0 5 -4 43.53 4.32 0 -5 -4 42.83 2.96 0 -5 4 46.91 4.19 0 -5 4 40.53 4.16 0 5 -4 46.83 3.87 0 -5 4 44.36 3.62 0 -5 5 407.49 13.49 0 -5 -5 377.01 10.33 0 5 -5 404.42 12.36 0 -5 5 418.35 11.91 0 5 5 398.72 13.35 0 5 -5 393.52 14.24 0 -5 5 386.09 12.15 0 -5 6 210.04 8.99 0 5 -6 209.32 10.56 0 -5 -6 203.75 7.72 0 5 -6 194.66 8.55 0 5 6 203.66 9.66 0 -5 6 194.85 8.89 0 -5 6 218.79 8.72 0 -5 6 217.76 9.91 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3.70 2.51 0 5 16 4.03 2.14 0 -5 16 4.43 2.20 0 -5 16 2.41 1.75 0 -5 -16 2.18 2.50 0 5 -17 20.33 5.24 0 -5 17 17.58 4.05 0 -5 17 12.68 3.30 0 -5 -17 9.16 3.73 0 5 -18 8.76 4.03 0 -5 18 9.04 3.41 0 5 18 2.11 1.92 0 -5 -18 6.03 3.53 0 -5 19 55.23 7.76 0 5 -19 32.38 6.74 0 -5 -19 40.05 7.91 0 5 19 43.01 6.65 0 -5 -20 25.42 6.22 0 5 20 23.91 5.25 0 5 -20 20.06 5.66 0 -5 20 28.58 5.70 0 -5 21 7.76 3.02 0 -5 -21 3.10 2.66 0 5 21 6.54 2.93 0 5 -21 2.11 2.92 0 -5 -22 5.03 3.58 0 -5 22 7.55 3.59 0 5 22 6.52 3.18 0 5 23 1.14 1.74 0 -6 0 1046.30 18.38 0 -6 0 995.72 23.05 0 -6 0 1043.69 21.72 0 6 0 1025.31 22.36 0 -6 0 975.48 21.82 0 6 0 956.84 22.15 0 -6 1 698.80 16.29 0 -6 1 677.73 18.20 0 -6 -1 693.07 12.99 0 6 -1 661.67 17.33 0 -6 -1 649.99 16.72 0 6 -1 656.00 17.18 0 6 -1 674.61 17.36 0 6 1 639.53 14.09 0 -6 -1 644.23 17.61 0 -6 -1 686.53 17.24 0 -6 1 675.92 14.43 0 6 1 645.27 17.27 0 -6 1 656.77 17.13 0 -6 2 96.74 5.00 0 -6 -2 93.22 3.53 0 6 -2 83.18 5.48 0 -6 2 83.38 5.80 0 -6 -2 91.41 5.51 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13.80 4.48 10 -5 -5 65.84 7.60 10 5 -5 69.89 10.04 -10 5 5 62.30 8.45 -10 -5 5 65.11 9.68 10 5 -4 2.93 2.20 10 -5 -4 3.33 2.37 -10 5 4 2.19 1.97 -10 -5 4 2.62 2.51 10 -5 -3 112.58 9.98 -10 -5 3 103.67 11.84 -10 5 3 87.85 10.47 10 5 -2 8.56 3.82 10 -5 -2 8.82 3.17 -10 5 2 10.37 4.13 10 -5 -2 3.79 2.47 -10 -5 2 9.64 4.08 -10 5 1 54.99 8.54 10 -5 -1 77.54 9.07 -10 -5 1 72.98 9.67 10 5 -1 90.82 10.96 10 5 0 -0.78 1.85 -10 5 0 -0.55 2.36 10 -5 0 -1.30 2.03 -10 -5 0 -1.31 1.80 10 5 1 -3.64 2.89 -10 5 -1 -2.02 2.52 10 -5 1 0.32 2.09 -10 -5 -1 5.29 2.95 10 5 2 5.32 3.00 -10 5 -2 8.02 2.54 10 -5 2 6.50 2.75 -10 -5 -2 14.83 4.47 10 5 3 41.08 7.66 -10 5 -3 38.62 7.43 10 -5 3 37.13 6.21 -10 -5 -3 41.22 6.96 10 5 4 16.67 5.11 -10 5 -4 14.74 4.89 10 -5 4 17.95 4.42 -10 -5 -4 14.27 4.11 10 5 5 55.03 8.68 -10 5 -5 42.49 8.34 10 -5 5 55.57 7.63 10 5 6 17.02 5.38 -10 5 -6 8.81 3.78 10 -5 6 13.72 4.15 -10 5 -7 33.02 7.59 10 -5 7 30.88 5.76 -10 5 -8 27.79 7.22 -10 5 -9 -1.87 3.37 10 -5 10 -0.59 1.97 -10 5 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4.23 3.35 10 7 -6 3.78 3.69 -10 -7 6 0.51 3.41 -10 7 6 1.20 2.06 10 7 -5 4.76 2.78 -10 7 5 1.58 1.98 10 7 -4 48.64 8.74 -10 7 4 53.99 8.08 -10 -7 4 68.39 10.23 10 7 -3 -1.93 2.43 10 -7 -3 -1.94 2.57 -10 7 3 1.15 2.18 -10 -7 3 2.30 2.67 10 7 -2 76.57 10.54 -10 7 2 64.27 9.21 10 -7 -2 72.26 9.44 -10 -7 2 77.39 10.67 10 7 -1 2.26 3.05 -10 7 1 4.14 2.89 10 -7 -1 6.78 3.64 -10 -7 1 -1.70 2.27 10 7 0 -0.61 2.96 -10 7 0 4.30 3.03 10 -7 0 -1.75 2.85 -10 -7 0 4.67 2.97 -10 7 -1 0.41 2.29 10 7 1 0.54 3.12 10 -7 1 -0.20 2.05 -10 -7 -1 2.10 2.41 -10 7 -2 3.19 3.44 10 7 2 6.10 3.41 10 -7 2 5.08 2.72 -10 -7 -2 5.45 3.76 -10 7 -3 2.61 2.06 10 7 3 4.40 2.72 -10 -7 -3 6.09 3.20 10 -7 3 5.53 2.95 -10 7 -4 14.56 4.90 10 7 4 27.55 6.58 -10 -7 -4 29.08 6.52 10 -7 4 22.40 5.23 -10 7 -5 2.39 2.68 10 7 5 2.92 2.01 10 -7 5 1.48 1.92 -10 7 -6 65.31 10.14 10 7 6 70.30 10.29 10 -7 6 70.75 9.55 10 7 7 17.01 5.39 -10 7 -7 18.41 5.98 10 -7 7 16.83 4.77 -10 7 -8 6.33 3.93 10 7 8 11.78 4.89 -10 7 -9 -1.86 2.90 10 7 9 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12 -4 1 -0.45 2.09 -12 4 -2 -0.71 2.81 12 4 2 5.97 3.14 12 -4 2 0.43 1.88 -12 4 -3 3.21 2.82 12 4 3 7.47 4.83 -12 5 13 6.53 2.93 -12 5 12 -2.91 3.04 12 5 -11 3.39 2.69 -12 5 11 4.74 3.33 -12 -5 11 4.24 4.25 12 5 -10 -2.49 2.94 -12 5 10 -0.34 1.91 -12 -5 10 5.16 4.28 -12 5 9 11.98 4.34 12 5 -9 16.17 5.52 -12 -5 9 13.29 5.19 12 5 -8 6.52 5.12 -12 -5 8 5.01 3.84 -12 5 8 2.66 2.34 12 5 -7 6.10 3.63 -12 5 7 5.44 3.30 -12 -5 7 0.76 2.80 12 5 -6 -2.80 2.94 -12 5 6 0.81 2.20 -12 -5 6 0.19 2.33 12 5 -5 61.32 10.37 -12 5 5 48.03 8.27 12 5 -4 1.04 3.18 12 -5 -4 3.78 2.87 12 -5 -4 -5.01 3.59 -12 5 4 -0.06 2.21 -12 -5 4 2.29 2.64 12 5 -3 51.97 9.15 12 -5 -3 49.10 7.97 -12 5 3 51.88 9.08 -12 -5 3 54.35 9.72 12 5 -2 5.87 3.23 12 -5 -2 6.60 3.79 -12 5 2 3.84 2.10 -12 -5 2 1.37 3.61 12 5 -1 1.90 2.27 -12 5 1 2.27 3.22 12 -5 -1 5.17 3.04 -12 -5 1 8.86 4.57 12 5 0 5.19 3.03 -12 5 0 1.60 2.55 12 -5 0 -1.15 2.20 12 5 1 6.62 4.00 -12 5 -1 8.92 4.21 12 -5 1 14.67 4.37 12 5 2 3.15 4.06 -12 5 -2 -1.60 2.50 12 -5 2 2.20 1.70 12 -5 3 16.20 4.51 -12 -6 10 2.32 3.15 12 6 -9 -1.19 3.22 -12 6 9 -0.97 2.00 -12 -6 9 -3.83 3.51 12 6 -8 0.55 2.99 -12 6 8 2.30 2.53 -12 -6 8 2.34 3.02 12 6 -7 23.15 6.53 -12 6 7 35.84 7.04 -12 -6 7 23.20 7.14 12 6 -6 17.06 5.50 -12 6 6 12.77 4.31 -12 -6 6 17.02 6.33 -12 6 5 16.08 5.55 12 6 -5 14.77 5.70 12 -6 -5 17.76 5.27 -12 -6 5 23.87 6.97 12 6 -4 12.48 4.64 12 -6 -4 4.88 2.99 -12 -6 4 8.37 4.34 -12 6 4 16.00 5.54 12 6 -3 -0.54 3.42 12 -6 -3 -3.29 3.00 -12 -6 3 -3.12 2.95 -12 6 3 -4.23 3.21 12 6 -2 5.52 3.64 12 -6 -2 4.38 3.24 -12 -6 2 0.11 2.92 -12 6 2 3.22 2.80 12 6 -1 62.38 10.32 12 -6 -1 40.10 7.21 -12 -6 1 50.70 9.27 -12 6 1 41.67 8.33 12 6 0 18.48 6.05 12 -6 0 12.57 4.52 -12 6 0 18.51 6.02 12 -6 1 26.27 5.89 -12 6 -1 19.37 5.86 12 -6 2 -1.22 2.37 12 -6 3 2.94 2.73 12 -6 4 -0.46 2.41 -12 7 12 21.77 5.31 -12 7 9 9.43 3.60 -12 -7 9 15.93 6.13 -12 7 8 3.06 2.79 -12 -7 8 -1.78 2.69 -12 -7 7 -1.26 3.46 -12 7 7 2.08 2.38 -12 7 6 -3.68 2.67 -12 -7 6 -0.36 3.02 12 -7 -5 -1.05 2.78 -12 7 5 3.30 3.28 -12 -7 5 -0.03 3.35 12 -7 -4 14.12 4.96 -12 7 4 20.75 5.85 -12 -7 4 27.04 7.29 -12 7 3 -0.70 2.89 12 -7 -3 1.05 2.19 -12 -7 3 3.15 2.55 -12 7 2 30.35 7.19 12 -7 -2 31.94 6.60 -12 -7 2 21.16 6.79 -12 7 1 2.84 2.59 12 -7 -1 -1.29 2.11 -12 -7 1 1.13 2.96 12 -7 0 10.28 3.91 -12 -7 0 11.68 5.57 12 -7 1 0.07 2.34 12 -7 2 23.28 5.76 12 -7 3 8.04 3.94 12 -7 4 14.12 4.52 12 -7 5 -6.57 3.60 -12 8 12 7.22 3.60 -12 8 11 -2.54 2.45 -12 8 9 8.17 3.89 -12 8 8 18.01 5.08 -12 8 7 3.90 3.10 -12 -8 7 -2.98 4.57 -12 8 6 14.45 4.81 -12 -8 6 -2.22 3.10 -12 8 5 14.26 4.97 12 -8 -5 13.67 4.83 -12 -8 5 14.17 5.43 -12 8 4 6.20 3.54 12 -8 -4 1.80 3.27 -12 -8 4 5.25 3.52 12 -8 -3 -1.37 3.08 -12 -8 3 7.54 4.37 -12 8 3 0.93 2.24 12 -8 -2 -1.87 2.55 -12 -8 2 6.32 4.43 12 -8 -1 1.27 2.37 -12 -8 1 1.81 2.10 12 -8 0 41.72 7.91 -12 -8 0 32.75 7.76 12 -8 1 34.84 7.47 12 -8 2 -0.96 2.18 -12 9 6 11.32 5.02 -12 -9 4 -1.85 3.49 -12 -9 3 18.89 6.47 -12 -9 2 -3.66 3.40 -12 -9 1 7.89 4.27 -12 -9 0 -1.65 2.63 13 0 -14 3.79 3.81 13 0 -13 0.56 3.40 13 0 -12 12.84 4.93 13 0 -11 -3.45 3.86 -13 0 11 4.80 3.87 13 0 -10 17.85 5.83 -13 0 10 25.23 6.75 13 0 -9 1.60 2.91 -13 0 9 -3.44 3.63 -13 0 9 -3.81 3.24 13 0 -8 1.49 2.70 -13 0 8 -0.72 2.98 -13 0 8 2.44 2.72 13 0 -7 2.87 4.67 -13 0 7 0.24 2.28 -13 0 7 3.97 2.86 13 0 -6 66.59 10.20 -13 0 6 45.74 8.28 -13 0 6 69.14 10.88 13 0 -5 -1.03 3.39 -13 0 5 -4.81 3.23 13 0 -4 21.61 6.08 -13 0 4 21.62 6.49 13 0 -3 4.51 3.43 -13 0 3 -3.80 3.71 13 0 -2 2.37 2.74 -13 0 2 -0.57 2.20 13 0 -1 1.81 2.33 -13 0 1 -2.25 2.68 13 0 0 2.90 3.38 13 0 1 3.65 3.14 13 0 2 4.85 2.85 13 1 -13 10.52 5.15 13 -1 -13 10.65 4.82 13 1 -12 4.01 2.64 13 -1 -12 4.23 3.88 -13 1 12 7.87 4.25 13 1 -11 3.71 4.01 13 -1 -11 5.02 3.88 -13 -1 11 -0.07 2.23 -13 1 11 1.57 2.82 13 1 -10 8.48 4.03 13 -1 -10 3.56 3.39 -13 -1 10 -3.50 3.64 -13 1 10 12.04 5.12 13 1 -9 10.97 5.02 13 -1 -9 0.23 2.57 -13 -1 9 -3.86 4.00 -13 1 9 5.36 3.15 -13 -1 9 8.54 4.40 -13 1 9 6.77 4.17 13 1 -8 6.72 3.61 13 -1 -8 3.45 2.19 -13 -1 8 1.76 3.47 -13 1 8 7.57 3.51 -13 -1 8 4.67 3.76 -13 1 8 5.64 2.92 13 1 -7 15.88 5.53 13 -1 -7 10.13 4.28 -13 -1 7 12.07 4.70 -13 1 7 10.37 4.23 -13 -1 7 12.63 5.08 -13 1 7 11.80 4.72 13 1 -6 11.47 4.33 13 -1 -6 1.64 2.05 -13 -1 6 7.88 4.06 -13 1 6 5.37 3.86 -13 -1 6 5.55 3.60 -13 1 6 6.64 4.45 13 1 -5 -1.11 2.65 13 -1 -5 3.36 2.39 -13 -1 5 -1.01 3.05 -13 -1 5 -1.41 2.69 -13 1 5 3.95 3.93 13 1 -4 0.38 3.13 13 -1 -4 -0.58 2.73 -13 -1 4 -3.15 3.75 -13 1 4 -2.70 3.22 13 1 -3 12.22 5.07 13 -1 -3 4.86 3.65 -13 -1 3 9.00 4.65 -13 1 3 3.05 3.13 13 1 -2 -1.03 3.19 13 -1 -2 1.20 2.61 -13 -1 2 -5.25 4.54 -13 1 2 3.50 3.61 13 1 -1 3.49 3.18 13 -1 -1 -9.92 4.19 -13 -1 1 -4.31 4.65 -13 1 1 2.66 3.45 13 1 0 0.07 2.30 13 -1 0 1.67 1.87 13 1 1 4.22 3.18 13 -1 1 2.61 3.24 -13 2 12 4.18 3.36 13 2 -11 19.41 6.30 -13 -2 11 19.12 6.35 -13 2 11 19.17 6.01 13 2 -10 15.17 5.88 13 -2 -10 0.67 2.21 -13 -2 10 7.86 4.58 -13 2 10 14.13 5.20 -13 2 9 1.51 2.55 13 2 -9 16.04 6.02 13 -2 -9 4.33 3.07 -13 -2 9 8.28 4.65 -13 -2 9 7.30 3.63 -13 2 9 7.47 3.90 13 2 -8 3.30 3.03 -13 -2 8 0.05 2.84 13 -2 -8 -2.63 3.17 -13 -2 8 -2.78 3.60 -13 2 8 4.27 3.17 -13 2 8 4.67 3.76 -13 -2 7 2.44 3.47 13 2 -7 4.28 3.15 13 -2 -7 -1.12 2.97 -13 -2 7 0.14 2.24 -13 2 7 2.70 2.60 -13 2 7 1.29 3.10 -13 -2 6 1.33 2.16 13 2 -6 2.32 2.68 13 -2 -6 1.73 2.96 -13 -2 6 0.01 3.31 -13 2 6 2.54 2.62 -13 -2 5 20.71 5.91 13 2 -5 23.87 6.98 13 -2 -5 23.15 5.87 -13 -2 5 24.94 7.20 -13 2 5 23.64 6.28 13 2 -4 1.41 2.34 13 -2 -4 4.43 3.59 -13 -2 4 5.55 3.74 -13 2 4 4.29 2.75 13 2 -3 7.40 3.65 13 -2 -3 18.95 5.65 -13 -2 3 18.98 6.21 -13 2 3 16.06 6.04 13 2 -2 1.39 2.06 13 -2 -2 5.37 3.31 -13 -2 2 0.29 2.65 -13 2 2 1.24 2.60 13 2 -1 -1.10 1.94 13 -2 -1 1.02 1.95 -13 -2 1 -5.41 5.02 -13 2 1 -2.50 3.09 13 2 0 3.84 2.51 13 -2 0 0.53 2.40 -13 3 11 4.36 3.36 -13 -3 10 1.33 2.66 -13 3 10 -0.03 1.92 -13 -3 9 1.06 3.29 13 3 -9 1.30 2.81 -13 -3 9 -0.15 2.59 -13 3 9 -4.05 3.84 -13 3 9 -0.17 2.18 -13 -3 8 54.11 9.78 13 3 -8 39.12 8.68 13 -3 -8 42.52 7.60 -13 -3 8 41.63 8.79 -13 3 8 41.46 8.08 -13 3 8 55.69 8.95 -13 -3 7 -1.15 3.34 13 3 -7 2.52 2.93 13 -3 -7 4.11 3.12 -13 3 7 -3.61 3.81 -13 3 7 9.03 3.55 -13 -3 6 0.17 2.64 13 3 -6 -1.86 2.14 -13 3 6 -1.36 3.21 13 -3 -6 1.53 2.41 -13 -3 5 4.78 3.76 -13 3 5 5.53 3.01 13 3 -5 6.45 3.31 13 -3 -5 10.96 4.21 -13 -3 4 4.61 3.64 -13 3 4 -0.22 2.74 13 3 -4 3.62 3.89 13 -3 -4 2.44 2.71 13 -3 -4 5.03 2.78 -13 3 3 1.69 2.91 13 3 -3 -2.51 3.06 13 -3 -3 0.20 2.07 -13 3 2 5.34 4.46 13 3 -2 7.76 4.07 13 -3 -2 5.39 3.46 13 -3 -1 14.29 4.67 -13 4 11 13.63 5.43 -13 4 10 4.81 3.48 -13 -4 9 2.81 3.12 -13 4 9 12.33 4.71 -13 4 9 12.51 4.67 -13 -4 8 3.01 3.11 -13 4 8 -2.04 3.12 -13 -4 7 11.96 4.79 -13 4 7 10.71 4.04 -13 -4 6 4.59 4.06 -13 4 6 -0.19 2.58 -13 4 5 4.60 3.04 13 -4 -5 3.41 2.58 13 -4 -4 24.56 5.99 -13 4 4 16.14 5.75 13 -4 -4 18.01 4.80 -13 -4 4 10.39 4.27 13 -4 -3 -0.96 2.46 -13 4 3 -6.18 4.31 13 -4 -3 -1.87 2.35 13 -4 -2 7.54 3.82 -13 5 9 4.14 3.10 -13 -5 8 -16.00 5.97 -13 5 8 -0.17 2.08 -13 5 7 -0.82 2.25 -13 -5 7 -8.65 4.61 -13 5 6 0.06 2.40 -13 -5 6 -3.30 3.51 13 -5 -5 8.96 3.94 -13 5 5 11.00 4.52 -13 -5 5 12.55 5.03 13 -5 -4 -3.29 2.60 -13 5 4 1.89 2.76 -13 -5 4 0.29 2.15 13 -5 -3 2.01 1.92 13 -5 -2 -3.14 3.32 13 -5 -1 2.84 2.59 -13 6 8 -1.42 2.51 -13 6 7 4.35 3.77 -13 -6 7 -0.05 2.72 -13 6 6 -1.81 2.50 13 -6 -6 -3.41 3.31 13 -6 -5 11.61 4.31 -13 -6 5 7.66 4.25 13 -6 -4 3.99 3.01 -13 -6 4 18.35 6.04 13 -6 -3 20.99 5.99 -13 -6 3 8.69 4.69 13 -6 -2 1.93 2.18 13 -6 -1 3.00 2.95 13 -6 0 11.45 4.50 13 -6 1 7.08 3.40 -13 7 8 0.99 1.83 -13 -7 5 -2.53 3.55 -13 -7 4 -2.57 3.34 -13 -7 3 16.79 6.39 -14 0 9 -8.26 4.21 -14 0 8 19.43 5.95 14 -1 -9 6.87 4.17 -14 1 9 8.13 4.51 14 -1 -8 -2.38 2.82 -14 -1 8 1.23 2.69 -14 1 8 -2.29 2.90 14 -1 -7 0.73 3.19 14 -1 -6 1.71 2.55 14 -1 -5 27.61 6.71 -14 -2 8 10.12 4.44 14 -2 -7 3.39 2.86 14 -2 -6 -0.97 3.10 14 -2 -5 2.81 2.92 14 -2 -4 2.71 3.19 14 -2 -3 0.10 3.34 -14 -3 7 7.03 4.65 14 -3 -4 9.00 3.84 14 -3 -3 0.48 1.84 0 0 0 0.00 0.00 TITL HAI64 in P2(1)/c REM P2(1)/c (#14 in standard setting) CELL 0.71073 10.457059 13.911453 18.570275 90.0000 100.3721 90.0000 ZERR 3.00 0.000492 0.000528 0.000981 0.0000 0.0050 0.0000 LATT 1 SYMM -x, y+1/2,-z+1/2 SFAC C H N O Zn UNIT 126.00 78.00 12.00 18.00 3.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 64761 _shelx_res_file ; TITL hai64_a.res in P2(1)/c hai64.res created by SHELXL-2016/4 at 12:30:35 on 13-Jul-2022 REM Old TITL HAI64 in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.230, Rweak 0.064, Alpha 0.032, Orientation as input REM Formula found by SHELXT: C28 N3 O4 Zn CELL 0.71073 10.4571 13.9115 18.5703 90 100.372 90 ZERR 4 0.0005 0.0005 0.001 0 0.005 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Cl N O Zn UNIT 108 116 8 12 12 4 L.S. 10 PLAN 4 SIZE 0.5 0.3 0.2 TEMP 19.85 CONF MORE -1 BOND $H fmap 2 acta SHEL 999 0.8 REM REM REM WGHT 0.045000 2.540200 FVAR 0.29142 ZN1 6 0.288724 0.612471 0.316827 11.00000 0.03471 0.02971 = 0.04912 -0.00165 -0.00099 0.00194 CL1 3 0.174753 0.519968 0.378940 11.00000 0.05147 0.05827 = 0.06523 -0.00099 0.01660 -0.00954 O1 5 0.290149 0.754023 0.334648 11.00000 0.03536 0.02738 = 0.08071 -0.00207 -0.00481 0.00540 N1 4 0.479216 0.620692 0.372043 11.00000 0.03231 0.02255 = 0.03770 -0.00024 0.00534 0.00173 C1 1 0.566596 0.553641 0.396369 11.00000 0.03421 0.02418 = 0.03473 0.00050 0.00771 0.00175 CL2 3 0.250708 0.583251 0.196856 11.00000 0.06863 0.06754 = 0.04511 0.00389 -0.00615 0.01575 O2 5 0.384083 0.140476 0.268699 11.00000 0.09430 0.04416 = 0.09641 -0.02542 0.00753 -0.01643 N2 4 0.412487 0.165343 0.332569 11.00000 0.05363 0.02874 = 0.08782 -0.00886 0.02153 0.00031 C2 1 0.687861 0.576887 0.437613 11.00000 0.03351 0.02805 = 0.04293 -0.00057 0.00329 0.00452 AFIX 43 H2 2 0.744674 0.527740 0.456108 11.00000 -1.20000 AFIX 0 O3 5 0.403251 0.113464 0.384106 11.00000 0.12663 0.02989 = 0.10916 0.00326 0.04606 -0.01069 C3 1 0.725145 0.670885 0.451492 11.00000 0.03120 0.03352 = 0.03624 -0.00374 0.00521 0.00152 C4 1 0.635308 0.744933 0.422574 11.00000 0.03204 0.03009 = 0.04175 -0.00138 0.00648 0.00058 C5 1 0.662708 0.844573 0.428098 11.00000 0.03983 0.03048 = 0.06087 -0.00292 0.00490 -0.00548 AFIX 43 H5 2 0.745372 0.865861 0.449013 11.00000 -1.20000 AFIX 0 C6 1 0.567241 0.909138 0.402587 11.00000 0.05308 0.02319 = 0.07247 -0.00198 0.00772 -0.00380 AFIX 43 H6 2 0.586516 0.974437 0.405572 11.00000 -1.20000 AFIX 0 C7 1 0.441771 0.880155 0.372208 11.00000 0.04471 0.02639 = 0.07136 0.00229 0.00389 0.00563 AFIX 43 H7 2 0.378430 0.926606 0.357652 11.00000 -1.20000 AFIX 0 C8 1 0.408819 0.784285 0.363101 11.00000 0.03885 0.02862 = 0.05169 0.00022 0.00428 0.00397 C9 1 0.510590 0.715401 0.386491 11.00000 0.03628 0.02477 = 0.03739 -0.00144 0.00636 0.00088 C10 1 0.530112 0.451446 0.379335 11.00000 0.02899 0.02493 = 0.04216 -0.00285 0.00662 0.00365 C11 1 0.476027 0.424486 0.308563 11.00000 0.04391 0.02819 = 0.04193 0.00210 0.00310 0.00265 AFIX 43 H11 2 0.463670 0.470366 0.271535 11.00000 -1.20000 AFIX 0 C12 1 0.440389 0.330625 0.292432 11.00000 0.04605 0.03539 = 0.04878 -0.00895 0.00343 0.00176 AFIX 43 H12 2 0.405316 0.312273 0.244813 11.00000 -1.20000 AFIX 0 C13 1 0.457951 0.264551 0.348555 11.00000 0.03971 0.02325 = 0.06052 -0.00682 0.01421 0.00133 C14 1 0.513261 0.288149 0.419195 11.00000 0.05167 0.02754 = 0.05310 0.00878 0.01581 0.00808 AFIX 43 H14 2 0.524837 0.241872 0.455936 11.00000 -1.20000 AFIX 0 C15 1 0.551389 0.382547 0.434393 11.00000 0.04068 0.03341 = 0.04058 0.00183 0.00842 0.00453 AFIX 43 H15 2 0.591252 0.399781 0.481491 11.00000 -1.20000 AFIX 0 C16 1 0.854898 0.693416 0.494968 11.00000 0.03615 0.03327 = 0.04096 -0.00002 0.00273 -0.00296 C17 1 0.964678 0.648269 0.479135 11.00000 0.03947 0.03527 = 0.05058 -0.00522 0.00149 0.00238 AFIX 43 H17 2 0.956210 0.602554 0.442039 11.00000 -1.20000 AFIX 0 C18 1 1.086906 0.670561 0.518018 11.00000 0.03747 0.05010 = 0.06992 -0.00282 -0.00230 0.00715 AFIX 43 H18 2 1.160042 0.640609 0.506368 11.00000 -1.20000 AFIX 0 C19 1 1.100358 0.736716 0.573677 11.00000 0.04063 0.05469 = 0.06689 -0.00321 -0.01172 -0.00595 AFIX 43 H19 2 1.182556 0.752005 0.599441 11.00000 -1.20000 AFIX 0 C20 1 0.992420 0.780241 0.591247 11.00000 0.05575 0.05389 = 0.04950 -0.01542 -0.00107 -0.00695 AFIX 43 H20 2 1.001479 0.824286 0.629504 11.00000 -1.20000 AFIX 0 C21 1 0.870321 0.758971 0.552395 11.00000 0.04147 0.04802 = 0.04802 -0.01143 0.00484 0.00135 AFIX 43 H21 2 0.797671 0.788795 0.564764 11.00000 -1.20000 AFIX 0 N3 4 0.076682 0.879440 0.319396 11.00000 0.04116 0.03958 = 0.06212 0.00013 0.01115 -0.00166 H3 2 0.144872 0.840616 0.324038 11.00000 -1.20000 C22 1 0.108728 0.970669 0.284154 11.00000 0.05950 0.04798 = 0.07633 0.00890 0.00949 0.00706 AFIX 23 H22A 2 0.170320 1.007137 0.319001 11.00000 -1.20000 H22B 2 0.030357 1.008919 0.271428 11.00000 -1.20000 AFIX 0 C23 1 0.165896 0.953391 0.215893 11.00000 0.06499 0.07427 = 0.05947 0.00957 0.00983 -0.00781 AFIX 137 H23A 2 0.098712 0.931949 0.176996 11.00000 -1.50000 H23B 2 0.232443 0.905184 0.225731 11.00000 -1.50000 H23C 2 0.202762 1.012092 0.201695 11.00000 -1.50000 AFIX 0 C24 1 0.042975 0.898612 0.393753 11.00000 0.08233 0.06991 = 0.08513 0.00143 0.03429 0.00886 AFIX 23 H24A 2 -0.025594 0.946422 0.388551 11.00000 -1.20000 H24B 2 0.009135 0.839939 0.411421 11.00000 -1.20000 AFIX 0 C25 1 0.154396 0.932934 0.449692 11.00000 0.12620 0.09129 = 0.06353 -0.01593 0.02774 -0.02376 AFIX 137 H25A 2 0.225333 0.888423 0.452799 11.00000 -1.50000 H25B 2 0.127844 0.937375 0.496448 11.00000 -1.50000 H25C 2 0.181659 0.995074 0.435801 11.00000 -1.50000 AFIX 0 C26 1 -0.037452 0.832441 0.269644 11.00000 0.09678 0.08724 = 0.11801 -0.00773 0.00689 -0.03190 AFIX 23 H26A 2 -0.114192 0.871618 0.269622 11.00000 -1.20000 H26B 2 -0.019911 0.831970 0.220101 11.00000 -1.20000 AFIX 0 C27 1 -0.065840 0.735264 0.289464 11.00000 0.10440 0.07920 = 0.09972 0.00685 0.01057 -0.02472 AFIX 137 H27A 2 -0.125867 0.706441 0.250202 11.00000 -1.50000 H27B 2 -0.103592 0.736367 0.332907 11.00000 -1.50000 H27C 2 0.013090 0.698463 0.298443 11.00000 -1.50000 AFIX 0 HKLF 4 REM hai64_a.res in P2(1)/c REM R1 = 0.0433 for 4166 Fo > 4sig(Fo) and 0.0623 for all 5416 data REM 331 parameters refined using 0 restraints END WGHT 0.0450 2.5376 REM Highest difference peak 0.697, deepest hole -0.378, 1-sigma level 0.062 Q1 1 -0.1348 0.8124 0.2671 11.00000 0.05 0.70 Q2 1 0.0222 0.7814 0.2948 11.00000 0.05 0.64 Q3 1 0.0510 0.9071 0.2375 11.00000 0.05 0.43 Q4 1 -0.0397 0.8206 0.3409 11.00000 0.05 0.41 ; _shelx_res_checksum 7873 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zn Zn1 0.28872(3) 0.61247(2) 0.31683(2) 0.03891(12) Uani d 1 . . Cl Cl1 0.17475(9) 0.51997(7) 0.37894(5) 0.0576(2) Uani d 1 . . O O1 0.2901(2) 0.75402(14) 0.33465(14) 0.0497(6) Uani d 1 . . N N1 0.4792(2) 0.62069(15) 0.37204(12) 0.0310(5) Uani d 1 . . C C1 0.5666(3) 0.55364(19) 0.39637(15) 0.0309(6) Uani d 1 . . Cl Cl2 0.25071(10) 0.58325(7) 0.19686(5) 0.0625(3) Uani d 1 . . O O2 0.3841(3) 0.14048(19) 0.26870(18) 0.0795(9) Uani d 1 . . N N2 0.4125(3) 0.16534(19) 0.3326(2) 0.0556(8) Uani d 1 . . C C2 0.6879(3) 0.5769(2) 0.43761(16) 0.0353(6) Uani d 1 . . H H2 0.744674 0.527740 0.456108 0.042 Uiso calc 1 . . O O3 0.4033(3) 0.11346(17) 0.38411(19) 0.0855(10) Uani d 1 . . C C3 0.7251(3) 0.6709(2) 0.45149(15) 0.0338(6) Uani d 1 . . C C4 0.6353(3) 0.7449(2) 0.42257(16) 0.0346(6) Uani d 1 . . C C5 0.6627(3) 0.8446(2) 0.42810(19) 0.0442(8) Uani d 1 . . H H5 0.745372 0.865861 0.449013 0.053 Uiso calc 1 . . C C6 0.5672(3) 0.9091(2) 0.4026(2) 0.0500(8) Uani d 1 . . H H6 0.586516 0.974437 0.405572 0.060 Uiso calc 1 . . C C7 0.4418(3) 0.8802(2) 0.3722(2) 0.0483(8) Uani d 1 . . H H7 0.378430 0.926606 0.357652 0.058 Uiso calc 1 . . C C8 0.4088(3) 0.7843(2) 0.36310(18) 0.0402(7) Uani d 1 . . C C9 0.5106(3) 0.71540(19) 0.38649(15) 0.0328(6) Uani d 1 . . C C10 0.5301(3) 0.45145(19) 0.37934(15) 0.0320(6) Uani d 1 . . C C11 0.4760(3) 0.4245(2) 0.30856(17) 0.0386(7) Uani d 1 . . H H11 0.463670 0.470366 0.271535 0.046 Uiso calc 1 . . C C12 0.4404(3) 0.3306(2) 0.29243(18) 0.0440(7) Uani d 1 . . H H12 0.405316 0.312273 0.244813 0.053 Uiso calc 1 . . C C13 0.4580(3) 0.26455(19) 0.34855(18) 0.0405(7) Uani d 1 . . C C14 0.5133(3) 0.2881(2) 0.41919(18) 0.0433(7) Uani d 1 . . H H14 0.524837 0.241872 0.455936 0.052 Uiso calc 1 . . C C15 0.5514(3) 0.3825(2) 0.43439(17) 0.0381(7) Uani d 1 . . H H15 0.591252 0.399781 0.481491 0.046 Uiso calc 1 . . C C16 0.8549(3) 0.6934(2) 0.49497(16) 0.0373(7) Uani d 1 . . C C17 0.9647(3) 0.6483(2) 0.47914(18) 0.0426(7) Uani d 1 . . H H17 0.956210 0.602554 0.442039 0.051 Uiso calc 1 . . C C18 1.0869(3) 0.6706(2) 0.5180(2) 0.0540(9) Uani d 1 . . H H18 1.160042 0.640609 0.506368 0.065 Uiso calc 1 . . C C19 1.1004(3) 0.7367(3) 0.5737(2) 0.0567(9) Uani d 1 . . H H19 1.182556 0.752005 0.599441 0.068 Uiso calc 1 . . C C20 0.9924(3) 0.7802(3) 0.59125(19) 0.0544(9) Uani d 1 . . H H20 1.001479 0.824286 0.629504 0.065 Uiso calc 1 . . C C21 0.8703(3) 0.7590(2) 0.55239(17) 0.0462(8) Uani d 1 . . H H21 0.797671 0.788795 0.564764 0.055 Uiso calc 1 . . N N3 0.0767(3) 0.87944(19) 0.31940(17) 0.0474(7) Uani d 1 . . H H3 0.145(4) 0.841(3) 0.3240(19) 0.057 Uiso d 1 . . C C22 0.1087(4) 0.9707(3) 0.2842(2) 0.0616(10) Uani d 1 . . H H22A 0.170320 1.007137 0.319001 0.074 Uiso calc 1 . . H H22B 0.030357 1.008919 0.271428 0.074 Uiso calc 1 . . C C23 0.1659(4) 0.9534(3) 0.2159(2) 0.0664(10) Uani d 1 . . H H23A 0.098712 0.931949 0.176996 0.100 Uiso calc 1 . . H H23B 0.232443 0.905184 0.225731 0.100 Uiso calc 1 . . H H23C 0.202762 1.012092 0.201695 0.100 Uiso calc 1 . . C C24 0.0430(5) 0.8986(3) 0.3938(3) 0.0767(12) Uani d 1 . . H H24A -0.025594 0.946422 0.388551 0.092 Uiso calc 1 . . H H24B 0.009135 0.839939 0.411421 0.092 Uiso calc 1 . . C C25 0.1544(5) 0.9329(4) 0.4497(2) 0.0923(15) Uani d 1 . . H H25A 0.225333 0.888423 0.452799 0.139 Uiso calc 1 . . H H25B 0.127844 0.937375 0.496448 0.139 Uiso calc 1 . . H H25C 0.181659 0.995074 0.435801 0.139 Uiso calc 1 . . C C26 -0.0375(5) 0.8324(4) 0.2696(3) 0.1022(17) Uani d 1 . . H H26A -0.114192 0.871618 0.269622 0.123 Uiso calc 1 . . H H26B -0.019911 0.831970 0.220101 0.123 Uiso calc 1 . . C C27 -0.0658(5) 0.7353(3) 0.2895(3) 0.0954(16) Uani d 1 . . H H27A -0.125867 0.706441 0.250202 0.143 Uiso calc 1 . . H H27B -0.103592 0.736367 0.332907 0.143 Uiso calc 1 . . H H27C 0.013090 0.698463 0.298443 0.143 Uiso calc 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Zn1 0.0347(2) 0.02971(19) 0.0491(2) 0.00194(14) -0.00099(15) -0.00165(15) Cl1 0.0515(5) 0.0583(5) 0.0652(6) -0.0095(4) 0.0166(4) -0.0010(4) O1 0.0354(12) 0.0274(10) 0.0807(16) 0.0054(9) -0.0048(11) -0.0021(11) N1 0.0323(12) 0.0226(11) 0.0377(13) 0.0017(9) 0.0053(10) -0.0002(10) C1 0.0342(15) 0.0242(13) 0.0347(14) 0.0018(11) 0.0077(12) 0.0005(11) Cl2 0.0686(6) 0.0675(6) 0.0451(5) 0.0157(5) -0.0061(4) 0.0039(4) O2 0.094(2) 0.0442(15) 0.096(2) -0.0164(14) 0.0075(18) -0.0254(15) N2 0.0536(18) 0.0287(14) 0.088(2) 0.0003(13) 0.0215(17) -0.0089(16) C2 0.0335(15) 0.0281(14) 0.0429(16) 0.0045(12) 0.0033(13) -0.0006(12) O3 0.127(3) 0.0299(13) 0.109(3) -0.0107(15) 0.046(2) 0.0033(15) C3 0.0312(14) 0.0335(14) 0.0362(15) 0.0015(12) 0.0052(12) -0.0037(12) C4 0.0320(15) 0.0301(14) 0.0417(16) 0.0006(12) 0.0065(12) -0.0014(12) C5 0.0398(17) 0.0305(15) 0.061(2) -0.0055(13) 0.0049(15) -0.0029(14) C6 0.053(2) 0.0232(14) 0.072(2) -0.0038(14) 0.0077(17) -0.0020(15) C7 0.0447(18) 0.0264(14) 0.071(2) 0.0056(13) 0.0039(16) 0.0023(15) C8 0.0389(17) 0.0286(14) 0.0517(18) 0.0040(13) 0.0043(14) 0.0002(13) C9 0.0363(15) 0.0248(13) 0.0374(15) 0.0009(11) 0.0064(12) -0.0014(12) C10 0.0290(14) 0.0249(13) 0.0422(16) 0.0037(11) 0.0066(12) -0.0028(12) C11 0.0439(17) 0.0282(14) 0.0419(16) 0.0026(13) 0.0031(13) 0.0021(13) C12 0.0461(18) 0.0354(16) 0.0488(18) 0.0018(14) 0.0034(15) -0.0090(14) C13 0.0397(17) 0.0232(13) 0.061(2) 0.0013(12) 0.0142(15) -0.0068(14) C14 0.0517(19) 0.0275(14) 0.0531(19) 0.0081(13) 0.0158(15) 0.0088(14) C15 0.0407(16) 0.0334(15) 0.0406(16) 0.0045(13) 0.0084(13) 0.0018(13) C16 0.0361(16) 0.0333(15) 0.0410(16) -0.0030(12) 0.0027(13) 0.0000(13) C17 0.0395(17) 0.0353(15) 0.0506(18) 0.0024(13) 0.0015(14) -0.0052(14) C18 0.0375(18) 0.0501(19) 0.070(2) 0.0072(15) -0.0023(16) -0.0028(18) C19 0.0406(19) 0.055(2) 0.067(2) -0.0060(16) -0.0117(17) -0.0032(18) C20 0.056(2) 0.054(2) 0.049(2) -0.0070(17) -0.0011(16) -0.0154(17) C21 0.0415(18) 0.0480(18) 0.0480(18) 0.0014(14) 0.0048(15) -0.0114(15) N3 0.0412(15) 0.0396(15) 0.0621(18) -0.0017(12) 0.0112(14) 0.0001(13) C22 0.060(2) 0.048(2) 0.076(3) 0.0071(17) 0.009(2) 0.0089(19) C23 0.065(2) 0.074(3) 0.059(2) -0.008(2) 0.010(2) 0.010(2) C24 0.082(3) 0.070(3) 0.085(3) 0.009(2) 0.034(3) 0.001(2) C25 0.126(4) 0.091(3) 0.064(3) -0.024(3) 0.028(3) -0.016(3) C26 0.097(4) 0.087(4) 0.118(4) -0.032(3) 0.007(3) -0.008(3) C27 0.104(4) 0.079(3) 0.100(4) -0.025(3) 0.011(3) 0.007(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Cl1 Zn1 Cl2 . . 113.51(4) ? O1 Zn1 Cl1 . . 118.40(8) ? O1 Zn1 N1 . . 83.44(8) ? O1 Zn1 Cl2 . . 109.89(8) ? N1 Zn1 Cl1 . . 109.50(7) ? N1 Zn1 Cl2 . . 119.15(7) ? C8 O1 Zn1 . . 110.95(17) ? C1 N1 Zn1 . . 132.16(18) ? C1 N1 C9 . . 118.9(2) ? C9 N1 Zn1 . . 108.92(17) ? N1 C1 C2 . . 121.7(2) ? N1 C1 C10 . . 117.6(2) ? C2 C1 C10 . . 120.6(2) ? O2 N2 C13 . . 118.4(3) ? O3 N2 O2 . . 123.8(3) ? O3 N2 C13 . . 117.8(3) ? C1 C2 H2 . . 119.3 ? C3 C2 C1 . . 121.4(3) ? C3 C2 H2 . . 119.3 ? C2 C3 C4 . . 118.0(2) ? C2 C3 C16 . . 120.3(3) ? C4 C3 C16 . . 121.8(2) ? C5 C4 C3 . . 124.5(3) ? C5 C4 C9 . . 118.4(3) ? C9 C4 C3 . . 117.1(2) ? C4 C5 H5 . . 120.2 ? C6 C5 C4 . . 119.6(3) ? C6 C5 H5 . . 120.2 ? C5 C6 H6 . . 119.1 ? C5 C6 C7 . . 121.9(3) ? C7 C6 H6 . . 119.1 ? C6 C7 H7 . . 119.1 ? C8 C7 C6 . . 121.7(3) ? C8 C7 H7 . . 119.1 ? O1 C8 C7 . . 123.4(3) ? O1 C8 C9 . . 119.8(2) ? C7 C8 C9 . . 116.8(3) ? N1 C9 C4 . . 122.6(2) ? N1 C9 C8 . . 116.2(2) ? C4 C9 C8 . . 121.2(2) ? C11 C10 C1 . . 120.3(3) ? C11 C10 C15 . . 119.7(3) ? C15 C10 C1 . . 120.0(3) ? C10 C11 H11 . . 119.6 ? C12 C11 C10 . . 120.8(3) ? C12 C11 H11 . . 119.6 ? C11 C12 H12 . . 120.8 ? C11 C12 C13 . . 118.3(3) ? C13 C12 H12 . . 120.8 ? C12 C13 N2 . . 118.6(3) ? C14 C13 N2 . . 118.8(3) ? C14 C13 C12 . . 122.6(3) ? C13 C14 H14 . . 120.8 ? C13 C14 C15 . . 118.5(3) ? C15 C14 H14 . . 120.8 ? C10 C15 H15 . . 120.0 ? C14 C15 C10 . . 120.1(3) ? C14 C15 H15 . . 120.0 ? C17 C16 C3 . . 120.0(3) ? C17 C16 C21 . . 118.3(3) ? C21 C16 C3 . . 121.7(3) ? C16 C17 H17 . . 119.7 ? C18 C17 C16 . . 120.7(3) ? C18 C17 H17 . . 119.7 ? C17 C18 H18 . . 119.9 ? C19 C18 C17 . . 120.2(3) ? C19 C18 H18 . . 119.9 ? C18 C19 H19 . . 120.1 ? C20 C19 C18 . . 119.9(3) ? C20 C19 H19 . . 120.1 ? C19 C20 H20 . . 119.9 ? C19 C20 C21 . . 120.3(3) ? C21 C20 H20 . . 119.9 ? C16 C21 H21 . . 119.7 ? C20 C21 C16 . . 120.7(3) ? C20 C21 H21 . . 119.7 ? C22 N3 H3 . . 109(2) ? C22 N3 C24 . . 111.0(3) ? C22 N3 C26 . . 108.2(3) ? C24 N3 H3 . . 110(2) ? C24 N3 C26 . . 110.2(3) ? C26 N3 H3 . . 109(2) ? N3 C22 H22A . . 109.1 ? N3 C22 H22B . . 109.1 ? N3 C22 C23 . . 112.7(3) ? H22A C22 H22B . . 107.8 ? C23 C22 H22A . . 109.1 ? C23 C22 H22B . . 109.1 ? C22 C23 H23A . . 109.5 ? C22 C23 H23B . . 109.5 ? C22 C23 H23C . . 109.5 ? H23A C23 H23B . . 109.5 ? H23A C23 H23C . . 109.5 ? H23B C23 H23C . . 109.5 ? N3 C24 H24A . . 108.7 ? N3 C24 H24B . . 108.7 ? H24A C24 H24B . . 107.6 ? C25 C24 N3 . . 114.3(4) ? C25 C24 H24A . . 108.7 ? C25 C24 H24B . . 108.7 ? C24 C25 H25A . . 109.5 ? C24 C25 H25B . . 109.5 ? C24 C25 H25C . . 109.5 ? H25A C25 H25B . . 109.5 ? H25A C25 H25C . . 109.5 ? H25B C25 H25C . . 109.5 ? N3 C26 H26A . . 108.5 ? N3 C26 H26B . . 108.5 ? H26A C26 H26B . . 107.5 ? C27 C26 N3 . . 115.0(4) ? C27 C26 H26A . . 108.5 ? C27 C26 H26B . . 108.5 ? C26 C27 H27A . . 109.5 ? C26 C27 H27B . . 109.5 ? C26 C27 H27C . . 109.5 ? H27A C27 H27B . . 109.5 ? H27A C27 H27C . . 109.5 ? H27B C27 H27C . . 109.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Zn1 Cl1 . 2.2140(10) ? Zn1 O1 . 1.996(2) ? Zn1 N1 . 2.073(2) ? Zn1 Cl2 . 2.2289(10) ? O1 C8 . 1.327(4) ? N1 C1 . 1.327(3) ? N1 C9 . 1.373(3) ? C1 C2 . 1.396(4) ? C1 C10 . 1.491(4) ? O2 N2 . 1.220(4) ? N2 O3 . 1.216(4) ? N2 C13 . 1.472(4) ? C2 H2 . 0.9300 ? C2 C3 . 1.376(4) ? C3 C4 . 1.432(4) ? C3 C16 . 1.482(4) ? C4 C5 . 1.415(4) ? C4 C9 . 1.416(4) ? C5 H5 . 0.9300 ? C5 C6 . 1.363(4) ? C6 H6 . 0.9300 ? C6 C7 . 1.391(5) ? C7 H7 . 0.9300 ? C7 C8 . 1.380(4) ? C8 C9 . 1.440(4) ? C10 C11 . 1.386(4) ? C10 C15 . 1.390(4) ? C11 H11 . 0.9300 ? C11 C12 . 1.376(4) ? C12 H12 . 0.9300 ? C12 C13 . 1.377(4) ? C13 C14 . 1.375(4) ? C14 H14 . 0.9300 ? C14 C15 . 1.387(4) ? C15 H15 . 0.9300 ? C16 C17 . 1.386(4) ? C16 C21 . 1.390(4) ? C17 H17 . 0.9300 ? C17 C18 . 1.385(4) ? C18 H18 . 0.9300 ? C18 C19 . 1.372(5) ? C19 H19 . 0.9300 ? C19 C20 . 1.371(5) ? C20 H20 . 0.9300 ? C20 C21 . 1.381(4) ? C21 H21 . 0.9300 ? N3 H3 . 0.89(4) ? N3 C22 . 1.493(4) ? N3 C24 . 1.509(5) ? N3 C26 . 1.519(5) ? C22 H22A . 0.9700 ? C22 H22B . 0.9700 ? C22 C23 . 1.515(5) ? C23 H23A . 0.9600 ? C23 H23B . 0.9600 ? C23 H23C . 0.9600 ? C24 H24A . 0.9700 ? C24 H24B . 0.9700 ? C24 C25 . 1.493(6) ? C25 H25A . 0.9600 ? C25 H25B . 0.9600 ? C25 H25C . 0.9600 ? C26 H26A . 0.9700 ? C26 H26B . 0.9700 ? C26 C27 . 1.446(6) ? C27 H27A . 0.9600 ? C27 H27B . 0.9600 ? C27 H27C . 0.9600 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag N3 H3 O1 1_555 1_555 1_555 0.88(4) 1.92(4) 2.807(4) 178(4) y C12 H12 Cg3 1_555 1_555 2_645 0.93 2.78 3.553(4) 141 y C14 H14 Cg3 1_555 1_555 3_666 0.93 3.04 3.837(4) 145 y C24 H24B Cg5 1_555 1_555 1_455 0.97 2.94 3.809(5) 149 y 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Zn1 O1 C8 C7 . . . . 171.4(3) ? Zn1 O1 C8 C9 . . . . -8.9(4) ? Zn1 N1 C1 C2 . . . . -175.0(2) ? Zn1 N1 C1 C10 . . . . 3.8(4) ? Zn1 N1 C9 C4 . . . . -178.8(2) ? Zn1 N1 C9 C8 . . . . 1.5(3) ? O1 C8 C9 N1 . . . . 5.0(4) ? O1 C8 C9 C4 . . . . -174.7(3) ? N1 C1 C2 C3 . . . . -3.7(4) ? N1 C1 C10 C11 . . . . 48.7(4) ? N1 C1 C10 C15 . . . . -131.9(3) ? C1 N1 C9 C4 . . . . 3.9(4) ? C1 N1 C9 C8 . . . . -175.9(3) ? C1 C2 C3 C4 . . . . 0.3(4) ? C1 C2 C3 C16 . . . . -179.5(3) ? C1 C10 C11 C12 . . . . -179.1(3) ? C1 C10 C15 C14 . . . . 177.7(3) ? O2 N2 C13 C12 . . . . 13.8(5) ? O2 N2 C13 C14 . . . . -167.8(3) ? N2 C13 C14 C15 . . . . -177.6(3) ? C2 C1 C10 C11 . . . . -132.4(3) ? C2 C1 C10 C15 . . . . 47.0(4) ? C2 C3 C4 C5 . . . . -175.7(3) ? C2 C3 C4 C9 . . . . 4.7(4) ? C2 C3 C16 C17 . . . . 47.5(4) ? C2 C3 C16 C21 . . . . -132.1(3) ? O3 N2 C13 C12 . . . . -164.9(3) ? O3 N2 C13 C14 . . . . 13.5(5) ? C3 C4 C5 C6 . . . . -175.9(3) ? C3 C4 C9 N1 . . . . -7.0(4) ? C3 C4 C9 C8 . . . . 172.7(3) ? C3 C16 C17 C18 . . . . 178.2(3) ? C3 C16 C21 C20 . . . . -178.7(3) ? C4 C3 C16 C17 . . . . -132.3(3) ? C4 C3 C16 C21 . . . . 48.1(4) ? C4 C5 C6 C7 . . . . 1.2(5) ? C5 C4 C9 N1 . . . . 173.4(3) ? C5 C4 C9 C8 . . . . -6.9(4) ? C5 C6 C7 C8 . . . . -3.1(6) ? C6 C7 C8 O1 . . . . 179.7(3) ? C6 C7 C8 C9 . . . . -0.1(5) ? C7 C8 C9 N1 . . . . -175.2(3) ? C7 C8 C9 C4 . . . . 5.1(5) ? C9 N1 C1 C2 . . . . 1.6(4) ? C9 N1 C1 C10 . . . . -179.5(2) ? C9 C4 C5 C6 . . . . 3.7(5) ? C10 C1 C2 C3 . . . . 177.5(3) ? C10 C11 C12 C13 . . . . 1.0(5) ? C11 C10 C15 C14 . . . . -2.9(4) ? C11 C12 C13 N2 . . . . 176.2(3) ? C11 C12 C13 C14 . . . . -2.1(5) ? C12 C13 C14 C15 . . . . 0.7(5) ? C13 C14 C15 C10 . . . . 1.8(5) ? C15 C10 C11 C12 . . . . 1.5(4) ? C16 C3 C4 C5 . . . . 4.1(5) ? C16 C3 C4 C9 . . . . -175.5(3) ? C16 C17 C18 C19 . . . . 1.1(5) ? C17 C16 C21 C20 . . . . 1.7(5) ? C17 C18 C19 C20 . . . . 0.6(6) ? C18 C19 C20 C21 . . . . -1.1(6) ? C19 C20 C21 C16 . . . . -0.1(5) ? C21 C16 C17 C18 . . . . -2.2(5) ? C22 N3 C24 C25 . . . . -67.7(5) ? C22 N3 C26 C27 . . . . 169.5(4) ? C24 N3 C22 C23 . . . . 169.8(3) ? C24 N3 C26 C27 . . . . -68.9(6) ? C26 N3 C22 C23 . . . . -69.1(4) ? C26 N3 C24 C25 . . . . 172.4(4) ?