#------------------------------------------------------------------------------ #$Date: 2024-10-16 03:59:47 +0200 (Wed, 16 Oct 2024) $ #$Revision: 295504 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/32/2023293.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_2023293 loop_ _publ_author_name 'Kubono, Koji' 'Tanaka, Kanata' 'Tani, Keita' 'Kashiwagi, Yukiyasu' _publ_section_title ; Crystal structure of (\m2-7-{[bis(pyridin-2-ylmethyl)amino-1\k3 N,N′,N′′]methyl}-5-chloroquinolin-8-olato-2\kN;1:2\k2 O)trichlorido-1\kCl,2\k2 Cl-dizinc(II) ; _journal_coeditor_code JP2012 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S2056989024009782 _journal_volume 80 _journal_year 2024 _chemical_formula_iupac '[Zn2 (C22 H18 Cl N4 O) Cl3]' _chemical_formula_moiety 'C22 H18 Cl4 N4 O Zn2' _chemical_formula_sum 'C22 H18 Cl4 N4 O Zn2' _chemical_formula_weight 626.98 _chemical_name_systematic '[\m~2~-7-[{Bis(pyridin-2-ylmethyl)amino-1\k^3^N,N',N''}methyl]-5-chloroquinolin-8-olato-2\kN;1:2\k^2^O]trichlorido-1\kCl,2\k^2^Cl-dizinc(II)' _space_group_crystal_system orthorhombic _space_group_IT_number 43 _space_group_name_Hall 'F 2 -2d' _space_group_name_H-M_alt 'F d d 2' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_method ; Olex2 1.5 (compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 16 _cell_length_a 35.5812(4) _cell_length_b 29.7570(3) _cell_length_c 8.89420(10) _cell_measurement_reflns_used 9909 _cell_measurement_temperature 100.01(10) _cell_measurement_theta_max 76.6750 _cell_measurement_theta_min 3.8650 _cell_volume 9417.09(18) _computing_cell_refinement ; CrysAlis PRO 1.171.42.90a (Rigaku OD, 2023) ; _computing_data_collection ; CrysAlis PRO 1.171.42.90a (Rigaku OD, 2023) ; _computing_data_reduction ; CrysAlis PRO 1.171.42.90a (Rigaku OD, 2023) ; _computing_molecular_graphics ; PLATON (Spek, 2020) ; _computing_publication_material ; Olex2 1.5 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL2018/3 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2018/2 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 100.01(10) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.946 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0369 _diffrn_reflns_av_unetI/netI 0.0312 _diffrn_reflns_limit_h_max 39 _diffrn_reflns_limit_h_min -44 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_k_min -36 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 12774 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 77.268 _diffrn_reflns_theta_min 3.873 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 6.885 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.31826 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlisPro; Rigaku OD, 2023) ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.769 _exptl_crystal_description block _exptl_crystal_F_000 5024 _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.06 _refine_diff_density_max 0.630 _refine_diff_density_min -0.355 _refine_ls_abs_structure_details ; Flack x determined using 942 quotients [(I^+^)-(I^-^)]/[(I^+^)+(I^-^)] (Parsons et al., 2013) ; _refine_ls_abs_structure_Flack 0.004(17) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 298 _refine_ls_number_reflns 3507 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.037 _refine_ls_R_factor_all 0.0285 _refine_ls_R_factor_gt 0.0280 _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^)+(0.0530P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0726 _refine_ls_wR_factor_ref 0.0731 _reflns_number_gt 3445 _reflns_number_total 3507 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jp2012.cif _cod_data_source_block I _cod_database_code 2023293 _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 0.185 _shelx_estimated_absorpt_t_max 0.683 _shelx_hkl_file ; 0 0 -10 -0.20 0.81 0 0 -8 2503.68 74.04 0 0 -8 2532.25 70.35 0 0 -8 2602.41 71.81 0 0 -6 1.52 0.78 0 0 -6 -0.49 1.24 0 0 -6 -0.32 0.97 0 0 -4 1793.33 50.77 0 0 -2 3.86 0.51 0 2 -10 53.85 4.18 0 -2 -10 60.44 4.85 0 -2 -8 1.29 1.62 0 2 -8 1.57 1.41 0 2 -8 0.55 1.24 0 -2 -8 1.73 1.29 0 -2 -8 -0.29 1.63 0 2 -8 -0.32 1.93 0 -2 -6 185.68 8.39 0 2 -6 198.46 8.87 0 -2 -6 200.29 8.86 0 -2 -6 185.71 10.31 0 2 -6 205.39 10.66 0 -2 -6 210.71 9.96 0 2 -6 191.69 9.27 0 2 -6 212.16 10.01 0 -2 -6 199.46 9.40 0 2 -4 0.30 0.39 0 -2 -4 0.24 0.85 0 2 -2 2103.74 54.44 0 -2 -2 2135.28 55.90 0 2 0 0.47 0.23 0 -4 -10 0.26 1.30 0 4 -10 0.22 0.77 0 -4 -8 19.87 2.76 0 4 -8 33.03 4.14 0 4 -8 24.56 3.15 0 4 -8 28.55 3.94 0 -4 -8 24.80 4.17 0 -4 -8 25.04 3.44 0 -4 -6 0.28 0.70 0 4 -6 -0.59 0.82 0 -4 -6 0.91 0.81 0 4 -6 1.12 1.05 0 -4 -6 1.61 1.41 0 -4 -6 -0.20 0.60 0 4 -4 447.52 14.19 0 -4 -4 443.30 16.48 0 4 -2 1.02 0.60 0 -4 -2 0.11 0.61 0 4 -2 0.80 0.73 0 4 0 1328.65 34.76 0 6 -10 130.19 7.17 0 -6 -10 143.96 7.72 0 6 -8 0.30 1.06 0 6 -8 0.28 1.62 0 -6 -8 -0.40 1.19 0 6 -8 0.70 1.05 0 -6 -8 1.06 1.16 0 -6 -8 0.66 0.94 0 -6 -6 826.55 25.59 0 6 -6 841.19 27.31 0 -6 -6 823.09 27.58 0 -6 -6 884.76 26.67 0 6 -6 826.46 27.94 0 -6 -4 1.55 0.90 0 -6 -4 0.91 1.06 0 6 -4 0.44 0.71 0 6 -2 287.21 9.66 0 6 -2 282.20 9.33 0 -6 -2 288.52 9.64 0 6 0 2.12 0.78 0 -8 -10 0.84 0.96 0 8 -10 -0.48 0.71 0 8 -8 492.18 19.23 0 -8 -8 519.17 17.80 0 -8 -8 542.68 19.11 0 8 -8 497.35 20.47 0 -8 -6 -0.32 1.53 0 -8 -6 0.94 0.94 0 8 -6 1.31 1.18 0 -8 -6 1.35 0.85 0 -8 -6 0.52 0.72 0 -8 -6 0.61 0.98 0 8 -6 0.27 0.88 0 -8 -6 1.15 0.79 0 8 -4 767.45 22.69 0 8 -4 699.28 22.59 0 8 -2 1.90 0.81 0 8 0 7439.77 189.13 0 10 -10 77.43 5.47 0 -10 -8 0.88 0.87 0 10 -8 1.61 1.51 0 10 -8 1.22 1.04 0 -10 -8 2.42 1.71 0 -10 -6 287.68 13.76 0 -10 -6 302.59 13.97 0 10 -6 338.51 13.79 0 -10 -6 313.47 14.29 0 -10 -6 294.51 14.27 0 -10 -6 356.02 13.42 0 -10 -6 318.35 12.17 0 10 -4 0.20 0.68 0 10 -2 723.73 22.00 0 10 0 0.40 0.61 0 12 -10 -0.23 0.82 0 12 -8 280.44 14.72 0 12 -8 303.04 12.96 0 -12 -8 261.35 14.09 0 -12 -8 264.04 12.72 0 -12 -8 291.44 13.21 0 -12 -6 0.43 0.78 0 -12 -6 -0.37 2.21 0 -12 -6 0.95 1.13 0 -12 -6 0.70 1.19 0 -12 -6 0.40 1.11 0 12 -6 0.86 1.07 0 12 -4 587.30 19.97 0 12 -4 599.08 19.91 0 12 0 1581.45 43.68 0 14 -10 16.94 2.25 0 14 -8 -0.48 1.32 0 -14 -8 0.28 1.00 0 -14 -8 -0.47 1.18 0 -14 -6 101.04 8.15 0 -14 -6 103.80 7.16 0 -14 -6 108.13 7.79 0 -14 -6 89.44 8.20 0 14 -4 -0.23 0.95 0 -14 -2 60.97 4.82 0 14 -2 54.63 4.53 0 14 -2 54.79 3.85 0 14 0 0.19 0.90 0 14 2 49.01 4.50 0 16 -10 -0.13 0.44 0 -16 -8 263.40 15.16 0 16 -8 275.87 15.48 0 -16 -6 1.31 1.72 0 -16 -6 3.52 1.99 0 -16 -6 -0.29 1.13 0 -16 -6 0.73 1.31 0 16 -4 254.31 11.28 0 -16 -4 250.39 10.78 0 16 -4 252.43 11.70 0 -16 -4 251.25 12.12 0 16 -2 2.35 1.04 0 16 -2 1.55 1.17 0 16 0 1912.16 54.71 0 16 2 0.58 1.09 0 -18 -8 -0.48 1.21 0 18 -8 -0.45 1.71 0 -18 -8 1.18 1.12 0 -18 -6 277.26 11.90 0 -18 -6 272.98 13.42 0 18 -6 287.04 12.59 0 -18 -6 281.15 14.62 0 18 -4 -0.79 0.94 0 -18 -4 1.06 0.90 0 18 -4 -0.92 1.80 0 -18 -4 0.33 1.29 0 18 -2 429.65 14.95 0 18 -2 403.88 16.49 0 18 0 -0.31 1.83 0 18 2 540.33 20.66 0 -20 -8 417.97 17.71 0 20 -8 347.45 16.18 0 -20 -6 -0.70 1.58 0 20 -6 0.28 1.14 0 -20 -6 1.57 1.02 0 -20 -6 0.84 1.42 0 -20 -4 72.69 6.27 0 20 -4 56.32 5.58 0 20 -4 72.86 5.53 0 -20 -2 1.40 1.23 0 20 -2 0.61 0.89 0 20 -2 -0.33 2.01 0 20 0 1635.77 49.46 0 20 2 -0.74 2.10 0 20 4 85.05 7.00 0 -22 -8 0.59 0.89 0 22 -8 0.26 0.90 0 -22 -6 251.69 16.22 0 -22 -6 284.67 14.04 0 22 -4 0.53 1.00 0 22 -4 -1.32 2.75 0 -22 -4 -0.35 1.64 0 -22 -2 358.85 15.07 0 22 -2 359.27 16.13 0 22 0 -0.78 1.87 0 22 2 333.04 16.02 0 22 4 -1.46 3.23 0 24 -8 12.54 1.89 0 -24 -6 0.50 1.59 0 -24 -6 1.70 1.54 0 -24 -4 64.48 5.81 0 24 -4 50.89 5.11 0 -24 -2 2.43 1.42 0 24 -2 0.39 1.67 0 24 0 89.43 7.77 0 24 2 -1.75 1.86 0 24 4 70.51 6.31 0 26 -8 0.68 0.44 0 -26 -6 73.32 6.45 0 -26 -4 -0.31 1.24 0 -26 -4 1.14 1.43 0 26 -2 120.12 8.82 0 26 0 -0.90 2.21 0 26 2 122.22 9.30 0 -28 -6 1.87 1.13 0 -28 -4 48.07 5.03 0 -28 -2 0.70 1.26 0 28 -2 -0.39 1.94 0 28 0 772.31 28.98 0 28 2 -0.86 2.28 0 28 4 46.37 4.78 0 30 -6 48.16 3.54 0 -30 -6 47.50 3.63 0 -30 -4 -0.54 1.33 0 -30 -2 140.78 8.41 0 30 -2 141.51 9.07 0 30 0 -1.23 1.92 0 30 2 149.91 9.69 0 -32 -4 61.12 4.42 0 -32 -2 0.67 0.91 0 32 0 92.31 7.29 0 -34 -4 -0.22 0.62 1 -1 -9 103.05 7.97 -1 -1 -9 104.90 7.77 -1 1 -9 119.40 7.81 1 1 -9 103.96 7.65 1 -1 -9 99.79 6.12 -1 1 -9 101.41 6.20 1 1 -9 104.98 6.43 -1 -1 -9 104.79 6.06 -1 1 -9 106.17 6.99 1 1 -9 108.59 6.98 1 -1 -9 110.74 6.90 -1 -1 -9 98.99 6.62 -1 -1 -7 51.33 4.34 1 -1 -7 55.62 4.55 1 -1 -7 54.71 4.93 1 1 -7 63.23 5.35 1 -1 -7 54.38 5.70 -1 1 -7 47.56 5.35 -1 -1 -7 49.68 5.53 1 1 -7 47.55 5.49 1 1 -7 53.59 4.47 1 1 -5 461.22 15.50 -1 1 -5 479.13 15.48 1 -1 -5 468.66 18.74 1 1 -5 454.13 16.15 1 1 -3 1274.90 33.44 1 -1 -3 1247.37 32.71 -1 -1 -3 1282.59 36.07 1 -1 -3 1293.49 36.16 -1 1 -3 1281.73 33.03 -1 1 -1 509.32 13.54 -1 -1 1 480.35 12.44 1 -3 -9 381.76 14.54 -1 -3 -9 344.66 14.11 1 3 -9 368.32 15.16 1 -3 -9 358.51 16.42 -1 -3 -9 391.67 16.67 -1 3 -9 326.91 14.51 1 3 -9 369.19 14.98 1 -3 -9 357.38 13.48 -1 3 -9 367.30 14.03 -1 -3 -9 355.39 13.28 1 3 -9 350.44 14.10 1 -3 -7 333.12 13.40 1 3 -7 298.06 13.61 -1 -3 -7 307.78 12.34 1 -3 -7 312.17 12.54 -1 -3 -7 318.90 15.07 -1 3 -7 314.29 14.40 1 3 -7 303.06 14.56 1 -3 -7 312.97 15.09 -1 3 -7 289.30 12.65 1 3 -7 289.31 12.96 -1 3 -5 352.31 12.30 1 3 -5 330.32 12.15 1 3 -5 338.41 13.01 -1 3 -5 339.52 12.88 1 -3 -5 368.21 13.58 1 3 -5 364.23 15.01 1 -3 -5 353.34 15.07 1 -3 -3 677.18 19.98 1 3 -3 647.92 19.53 -1 3 -3 681.51 19.68 -1 -3 -3 673.01 19.91 -1 3 -3 641.65 17.81 1 3 -3 646.74 17.95 -1 3 -3 602.47 15.99 -1 -3 -1 1626.34 42.88 -1 3 -1 1681.13 42.83 -1 -3 1 1455.60 37.08 1 3 1 1427.47 36.70 -1 5 -9 46.35 4.76 1 5 -9 45.57 4.67 -1 -5 -9 41.14 4.13 1 -5 -9 52.82 4.48 -1 -5 -9 54.65 5.55 1 5 -9 51.73 4.55 -1 -5 -9 47.90 3.82 -1 5 -9 48.40 4.30 1 -5 -9 50.63 4.02 1 -5 -9 52.53 5.47 1 -5 -7 67.26 5.24 1 5 -7 62.34 5.61 1 -5 -7 59.87 4.62 -1 -5 -7 62.55 4.60 -1 -5 -7 56.78 5.87 1 -5 -7 57.85 5.91 -1 5 -7 64.76 5.51 1 5 -7 51.44 5.19 1 5 -7 59.05 5.31 -1 5 -7 62.18 5.29 1 5 -5 15.45 2.08 -1 5 -5 15.99 2.32 1 5 -5 15.30 2.27 1 -5 -5 17.24 2.51 -1 5 -3 5.20 1.03 1 5 -3 7.47 1.21 -1 -5 -3 7.38 1.48 1 -5 -3 5.54 1.30 1 5 -3 4.08 1.09 -1 5 -3 5.99 1.25 1 5 -1 98.22 3.59 1 -5 -1 99.31 3.73 1 5 1 127.00 4.48 1 -7 -9 121.73 8.28 -1 -7 -9 139.08 8.72 -1 7 -9 132.19 8.40 1 7 -9 145.53 8.69 1 7 -9 145.65 8.10 1 -7 -9 132.19 6.86 -1 7 -9 130.18 7.62 1 7 -7 50.60 4.76 1 -7 -7 48.53 4.78 -1 -7 -7 49.48 4.66 1 -7 -7 51.30 5.05 1 7 -7 57.88 5.55 1 -7 -7 47.63 4.07 -1 -7 -7 54.40 4.20 -1 7 -7 50.69 4.87 1 7 -7 62.85 5.40 1 -7 -7 51.88 4.52 1 7 -5 909.21 27.84 1 7 -5 977.86 28.54 1 -7 -5 941.40 29.69 1 7 -5 928.86 28.96 -1 7 -5 972.78 29.11 1 7 -3 1093.20 30.78 -1 7 -3 1102.56 30.81 1 7 -3 1103.15 30.81 1 -7 -3 1044.12 31.07 1 -7 -1 419.14 11.79 1 7 -1 419.11 11.64 1 7 1 515.04 14.98 -1 9 -9 91.00 6.92 1 9 -9 77.70 6.52 -1 9 -9 95.13 6.39 1 9 -9 87.12 6.29 1 -9 -7 52.91 5.53 -1 -9 -7 47.79 5.17 -1 -9 -7 41.07 4.65 1 -9 -7 51.36 5.15 1 9 -7 50.10 5.37 1 -9 -7 52.81 4.20 -1 -9 -7 52.77 4.13 1 9 -7 49.87 4.92 -1 9 -7 53.32 4.95 1 -9 -7 45.89 4.97 1 -9 -7 52.97 4.55 1 9 -5 674.64 21.73 1 9 -5 655.79 22.11 -1 9 -5 689.04 22.24 1 -9 -5 664.54 22.96 1 9 -3 301.00 11.31 -1 9 -3 320.51 11.50 1 9 -3 317.22 10.95 1 -9 -3 303.55 11.09 -1 9 -1 23.88 2.26 1 9 -1 21.39 2.12 1 9 1 21.18 1.94 -1 11 -9 45.21 4.49 1 -11 -9 53.42 4.70 -1 -11 -9 46.22 4.34 -1 11 -9 55.54 5.43 1 11 -9 51.41 5.21 1 11 -7 28.54 4.28 1 -11 -7 28.01 3.98 -1 -11 -7 23.05 3.60 1 -11 -7 23.82 2.91 -1 -11 -7 22.80 2.80 1 -11 -7 22.78 3.56 -1 -11 -7 19.89 3.37 1 -11 -7 22.25 3.30 -1 -11 -7 22.57 3.31 1 11 -7 28.10 3.66 -1 11 -7 31.45 3.84 1 -11 -7 19.25 3.45 1 -11 -5 94.52 5.32 -1 -11 -5 87.40 5.11 -1 11 -5 94.36 6.02 -1 -11 -5 86.41 6.41 1 -11 -5 84.95 6.39 -1 -11 -5 85.37 6.16 1 -11 -5 82.94 6.05 1 11 -3 9.06 1.65 -1 11 -3 13.75 1.95 -1 11 -3 10.28 1.80 -1 11 -1 131.13 6.34 1 11 -1 139.88 6.46 1 11 1 114.92 5.45 -1 13 -9 78.41 6.72 1 13 -9 82.10 6.94 1 -13 -9 78.23 5.37 -1 -13 -9 82.01 5.44 -1 -13 -7 59.66 5.52 1 -13 -7 65.37 5.84 1 -13 -7 67.61 6.20 -1 -13 -7 62.85 5.91 -1 -13 -7 52.46 5.54 1 -13 -7 48.40 5.36 1 13 -7 68.12 5.60 -1 13 -7 66.44 5.51 -1 13 -7 61.01 6.62 1 13 -7 68.99 6.97 1 -13 -7 57.71 6.35 1 -13 -5 329.05 12.26 1 -13 -5 304.97 13.09 -1 -13 -5 292.27 12.92 -1 -13 -5 283.02 13.41 1 -13 -5 290.36 13.49 1 13 -3 315.25 12.43 -1 13 -3 316.08 12.42 -1 13 -3 314.79 11.86 -1 -13 -3 291.28 12.99 1 13 -3 304.70 11.77 1 13 -1 177.30 8.10 -1 13 -1 177.15 8.01 -1 15 -9 0.71 1.14 1 15 -9 0.71 1.14 1 -15 -9 0.75 0.93 -1 -15 -9 0.57 0.85 1 -15 -7 85.09 6.28 -1 -15 -7 85.59 6.95 1 -15 -7 90.05 7.15 -1 -15 -7 76.03 5.97 1 -15 -7 69.89 7.58 -1 15 -7 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104.23 7.14 -10 24 -2 96.53 6.43 10 24 -2 103.06 7.89 -10 24 -2 118.14 8.69 -10 -24 -2 122.54 8.44 10 24 -2 109.26 8.27 10 24 0 47.82 5.83 -10 24 0 43.80 4.40 -10 24 0 45.47 5.65 -10 24 2 116.16 9.19 10 24 2 121.54 9.05 10 24 4 11.39 2.56 -10 -26 -6 16.94 2.74 10 -26 -6 19.43 2.57 -10 26 -6 13.68 2.31 10 -26 -6 20.94 2.86 10 26 -6 19.96 2.67 -10 -26 -6 20.33 2.78 10 -26 -6 18.23 2.66 10 -26 -4 204.26 10.13 10 26 -4 172.05 8.27 -10 -26 -4 194.13 10.87 10 -26 -2 1.64 1.07 -10 -26 -2 0.36 1.00 10 26 -2 2.36 1.72 10 26 0 55.85 6.26 -10 26 0 69.88 5.48 -10 26 0 65.55 6.79 10 26 2 0.85 1.45 10 26 4 211.33 10.75 10 -28 -6 32.03 2.89 10 28 -6 32.79 2.83 10 -28 -6 31.73 3.07 -10 -28 -6 32.84 3.22 -10 -28 -4 18.85 3.25 -10 -28 -4 14.12 2.57 10 -28 -4 11.13 2.14 10 -28 -2 120.61 6.88 -10 -28 -2 133.69 8.24 10 28 -2 114.35 8.31 10 28 0 5.48 2.39 10 28 2 149.18 9.84 -10 -30 -4 121.37 6.77 -10 -30 -4 105.32 6.61 10 -30 -4 104.27 6.64 -10 -30 -4 112.53 7.18 10 30 -2 38.60 4.29 -10 -30 -2 30.34 3.48 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356.91 15.58 -20 12 -4 348.05 18.23 -20 -12 -4 318.44 16.96 -20 12 -4 325.22 14.81 -20 -12 -4 306.74 14.97 20 12 -4 354.16 13.88 20 12 -2 2.33 0.99 -20 -12 -2 0.72 1.41 -20 -12 -2 0.72 1.15 -20 -12 -2 2.76 1.35 -20 12 -2 2.54 1.36 -20 12 -2 -0.38 1.72 20 12 -2 1.55 1.41 -20 -12 0 925.75 30.86 20 12 0 949.47 29.27 -20 -12 0 869.03 29.01 -20 12 0 892.19 30.59 -20 12 0 910.86 31.60 -20 -12 0 819.27 27.86 -20 12 0 878.79 27.81 -20 12 2 5.81 2.26 -20 -12 2 4.18 1.88 20 12 2 3.49 1.24 -20 -12 4 323.32 14.76 20 14 -8 2.96 1.06 20 -14 -8 1.22 0.87 20 14 -8 3.27 1.07 -20 14 -6 183.23 11.13 20 14 -6 179.52 9.92 20 -14 -6 171.36 9.06 -20 -14 -6 174.43 11.01 20 14 -4 8.29 1.91 -20 14 -4 7.56 2.63 20 14 -4 8.87 2.36 -20 -14 -4 12.72 3.37 -20 14 -4 8.00 2.73 -20 14 -4 9.10 2.17 -20 14 -4 7.97 2.36 20 14 -2 277.35 13.23 -20 -14 -2 300.93 14.49 -20 14 -2 252.24 11.73 -20 -14 -2 280.35 14.68 -20 14 -2 240.94 14.20 -20 -14 -2 283.59 14.20 -20 14 -2 283.85 14.43 -20 14 -2 269.69 13.25 -20 14 0 22.28 4.03 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18.77 2.06 21 -5 -9 24.01 3.00 21 -5 -7 14.96 2.35 21 5 -7 13.46 2.35 21 5 -7 14.20 2.89 -21 5 -7 13.62 3.50 21 5 -7 15.29 2.73 21 -5 -7 10.39 2.53 21 -5 -7 11.97 2.92 21 5 -5 3.11 1.37 -21 -5 -5 2.34 1.99 -21 5 -5 3.71 1.75 21 -5 -5 3.40 1.23 21 5 -5 5.45 1.56 21 5 -5 3.79 1.60 -21 -5 -5 5.31 2.71 -21 5 -5 3.00 2.45 -21 -5 -5 1.74 1.23 -21 5 -3 46.57 5.90 -21 -5 -3 46.95 6.41 -21 5 -3 37.94 4.18 -21 -5 -3 44.42 4.30 -21 5 -1 62.23 5.87 -21 -5 -1 58.21 5.92 -21 5 -1 58.03 4.95 -21 5 -1 57.95 5.12 -21 -5 -1 56.00 4.97 -21 5 1 70.68 5.18 -21 -5 1 71.11 5.76 -21 5 1 68.03 5.65 -21 -5 3 57.31 5.25 -21 5 3 46.25 4.78 21 7 -9 58.24 3.61 21 -7 -9 67.32 4.53 21 -7 -7 110.16 8.52 21 7 -7 115.45 7.04 21 -7 -7 136.29 7.25 21 7 -7 87.22 6.95 21 7 -7 128.43 7.70 21 -7 -7 118.67 8.09 -21 7 -7 92.58 9.04 -21 7 -7 105.45 8.44 21 7 -5 54.18 6.37 -21 -7 -5 36.78 5.49 -21 7 -5 47.20 5.96 21 7 -5 46.88 4.61 -21 7 -5 27.43 5.28 -21 -7 -5 41.80 4.11 21 7 -5 46.29 4.78 -21 7 -5 48.24 5.59 -21 -7 -5 48.96 6.36 21 -7 -5 39.63 3.81 -21 7 -3 159.90 9.03 -21 -7 -3 157.04 9.43 21 7 -3 163.53 8.25 -21 -7 -3 143.77 10.32 -21 7 -3 164.21 10.32 -21 -7 -3 159.81 9.03 -21 7 -3 147.44 9.64 -21 7 -1 323.43 14.63 -21 -7 -1 337.28 14.39 -21 7 -1 324.95 14.35 -21 -7 -1 352.53 15.43 -21 7 -1 343.11 14.71 -21 -7 1 371.27 15.95 -21 7 1 373.91 14.98 -21 7 1 372.64 15.99 -21 -7 3 186.39 10.18 -21 7 3 159.92 9.58 21 9 -9 81.40 4.21 21 -9 -9 101.32 5.06 21 9 -7 455.67 18.31 21 -9 -7 500.13 19.06 21 -9 -7 490.89 21.12 21 9 -7 458.92 17.44 -21 9 -7 459.78 21.85 21 9 -7 527.57 18.44 21 9 -5 8.35 2.69 21 -9 -5 10.89 2.98 -21 -9 -5 6.58 2.51 -21 9 -5 13.49 3.10 21 -9 -5 11.19 2.13 -21 -9 -5 5.36 2.44 21 9 -5 12.18 2.57 21 9 -5 9.95 2.31 -21 9 -5 10.54 2.87 -21 9 -5 9.02 3.43 -21 9 -3 44.70 4.88 -21 9 -3 50.46 5.26 -21 -9 -3 49.59 5.49 -21 -9 -3 44.04 4.80 -21 -9 -3 42.27 4.82 21 9 -3 48.56 4.15 21 9 -3 47.45 4.78 -21 9 -1 623.32 22.97 -21 -9 -1 614.18 22.34 -21 -9 -1 586.95 21.75 -21 9 -1 631.74 23.13 -21 -9 -1 583.98 22.09 -21 9 -1 618.00 21.71 -21 -9 1 687.00 24.98 -21 9 1 687.64 25.24 -21 9 1 700.00 24.40 -21 9 3 54.64 5.52 -21 -9 3 56.94 5.49 21 11 -9 17.45 1.59 21 -11 -9 18.41 1.77 -21 11 -7 224.76 12.96 21 -11 -7 215.22 10.56 21 11 -7 211.50 10.00 21 -11 -7 196.07 12.00 21 -11 -5 113.55 7.50 -21 11 -5 108.11 9.95 21 11 -5 101.67 7.97 21 -11 -5 90.45 7.89 21 11 -5 104.03 7.78 21 11 -5 121.50 7.35 -21 -11 -5 113.10 9.48 -21 -11 -3 70.88 6.58 -21 11 -3 82.34 6.81 21 11 -3 93.65 5.87 -21 -11 -3 76.29 6.58 -21 11 -3 87.89 6.71 -21 -11 -3 70.96 6.37 -21 11 -3 74.55 6.73 -21 11 -3 74.28 7.33 21 11 -1 457.93 17.51 -21 11 -1 425.76 18.66 -21 -11 -1 428.81 18.14 -21 11 -1 467.56 19.02 -21 -11 -1 407.09 16.95 -21 11 -1 453.11 16.98 -21 -11 -1 424.97 17.57 -21 -11 1 495.57 20.16 -21 11 1 466.02 19.19 -21 11 1 486.57 20.20 21 11 1 484.43 17.92 -21 11 3 69.33 6.57 -21 -11 3 87.35 7.04 -21 13 -7 245.12 12.62 21 -13 -7 262.96 11.16 21 13 -7 245.55 10.83 21 13 -5 316.61 14.16 -21 13 -5 317.76 16.70 -21 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105.19 6.13 -28 18 -4 105.18 7.16 -28 18 -4 106.68 6.99 -28 -18 -2 60.36 6.38 -28 18 -2 56.97 5.47 -28 -18 0 7.05 2.46 -28 18 0 14.38 3.32 -28 18 2 56.98 5.80 -28 18 4 137.91 8.47 28 -20 -6 74.32 4.08 -28 -20 -4 2.49 1.37 -28 20 -4 4.44 1.40 28 20 -4 2.80 0.94 -28 20 -2 178.31 10.52 -28 -20 -2 169.10 10.60 -28 -20 0 27.36 4.11 -28 20 0 32.23 4.37 -28 20 2 208.28 11.25 -28 20 4 2.45 1.24 -28 -22 -4 106.20 6.57 28 -22 -4 119.49 6.06 -28 22 -4 107.40 5.62 -28 -22 -2 6.55 2.04 -28 22 -2 6.51 1.67 -28 22 -2 3.93 1.50 -28 -22 0 171.76 9.68 -28 22 2 5.51 1.74 -28 22 4 138.05 7.41 28 -24 -4 10.72 1.41 -28 24 -2 71.38 4.46 -28 -24 -2 73.29 5.31 28 24 -2 67.63 5.31 -28 24 0 40.58 4.16 28 24 0 44.55 4.91 -28 24 2 79.59 5.70 28 24 2 82.24 6.11 -28 24 4 11.78 1.86 28 26 -2 20.36 2.46 -28 26 0 102.16 4.96 -28 26 0 115.39 6.36 28 26 0 126.45 7.23 28 26 2 23.13 2.69 29 1 -7 64.35 5.52 29 -1 -7 57.80 4.76 29 1 -7 64.44 4.79 29 -1 -7 63.54 5.54 29 1 -5 22.93 3.40 29 -1 -5 23.84 3.51 -29 1 -5 24.92 3.72 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-34 8 -2 143.88 9.83 -34 8 0 0.38 1.06 -34 -8 0 3.76 2.13 -34 8 0 2.12 1.66 -34 -8 2 155.25 10.36 -34 8 2 162.98 10.19 -34 8 2 155.82 9.18 -34 10 -4 120.53 8.37 -34 -10 -4 128.01 9.07 -34 -10 -4 111.73 7.74 -34 -10 -2 91.62 7.56 -34 10 -2 81.42 6.91 -34 10 -2 105.21 7.66 -34 10 0 124.89 8.90 -34 -10 0 124.66 9.06 -34 10 0 125.60 8.67 -34 -10 2 93.28 7.38 -34 10 2 84.32 6.78 -34 10 2 89.19 6.89 -34 -10 4 108.87 7.37 -34 -12 -4 215.95 11.61 34 12 -4 219.42 9.56 -34 12 -4 202.47 10.55 -34 -12 -2 112.18 8.66 -34 -12 -2 89.68 6.98 -34 12 -2 101.12 7.35 -34 12 0 37.28 4.09 -34 -12 0 26.98 3.87 -34 12 0 33.94 4.53 -34 12 2 99.04 7.38 -34 -12 2 95.78 6.99 -34 -12 4 219.71 10.16 -34 14 -6 18.94 1.75 -34 14 -4 16.86 2.62 -34 -14 -4 18.36 2.99 -34 14 -4 21.02 3.04 34 14 -4 19.99 2.37 -34 14 -2 11.15 2.36 -34 -14 -2 13.95 3.10 -34 14 0 34.54 4.46 -34 -14 0 32.92 4.63 -34 14 2 14.09 2.76 -34 -14 2 13.99 2.73 -34 16 -4 200.50 8.97 -34 -16 -4 194.00 9.61 -34 16 -2 23.17 3.28 -34 16 -2 19.38 2.75 -34 -16 -2 24.07 3.69 -34 -16 0 13.17 2.83 -34 16 0 11.61 2.60 -34 16 2 17.59 2.89 -34 18 -4 10.02 1.61 -34 -18 -2 22.21 3.25 -34 18 -2 32.45 3.44 -34 -18 0 0.92 1.16 -34 18 0 2.12 1.19 -34 18 2 31.12 3.54 -34 20 -2 86.62 5.07 -34 -20 -2 77.23 5.40 -34 20 0 1.23 0.88 -34 -20 0 2.71 1.25 -34 20 2 77.18 5.13 -34 22 -2 37.86 2.70 34 22 0 70.65 5.04 35 1 -7 26.78 2.28 -35 1 -5 0.34 1.11 -35 -1 -5 3.21 1.72 -35 -1 -5 1.41 1.77 35 -1 -5 0.88 0.79 35 1 -5 2.45 1.01 -35 -1 -3 14.57 4.13 35 -1 -3 10.70 2.12 35 1 -3 10.47 2.02 -35 -1 -1 24.73 5.20 -35 -1 1 25.83 4.91 35 3 -7 66.52 3.78 35 3 -5 77.59 4.87 -35 3 -5 78.00 6.31 35 -3 -5 81.66 5.57 -35 -3 -5 69.82 7.00 -35 3 -5 76.25 6.96 -35 3 -3 19.89 3.27 35 3 -3 20.72 2.67 -35 -3 -3 14.33 3.97 -35 3 -3 25.80 4.86 -35 -3 -1 469.41 22.93 -35 3 -1 451.17 22.12 -35 -3 1 440.46 21.20 -35 3 1 422.67 20.35 -35 5 -5 8.95 2.25 -35 5 -5 7.25 1.87 35 5 -5 9.94 1.61 35 -5 -5 8.89 1.91 -35 -5 -3 34.85 5.44 -35 5 -3 42.07 5.56 -35 5 -3 39.07 4.77 -35 -5 -1 1.13 1.70 -35 5 -1 0.52 1.75 -35 -5 1 4.15 2.63 -35 5 1 3.77 2.20 -35 7 -5 94.63 6.35 35 7 -5 92.41 4.84 35 -7 -5 83.50 5.01 -35 -7 -3 122.16 9.36 -35 7 -3 128.03 8.61 -35 7 -3 119.30 8.57 -35 -7 -3 106.05 8.83 -35 7 -3 132.00 9.22 -35 -7 -1 33.31 5.21 -35 7 -1 39.90 5.26 -35 -7 1 26.64 4.54 -35 7 1 22.72 4.02 -35 7 1 32.18 3.94 -35 7 3 122.54 8.42 -35 -7 3 121.94 8.84 35 -9 -5 173.19 8.65 35 9 -5 174.69 7.95 -35 9 -5 149.93 8.38 -35 9 -3 79.84 6.84 -35 9 -3 81.83 6.61 -35 -9 -3 68.85 6.76 -35 -9 -3 66.42 6.29 -35 9 -3 72.74 6.20 -35 -9 -1 191.17 11.76 -35 9 -1 205.53 11.62 -35 -9 1 202.46 11.92 -35 9 1 194.33 11.25 -35 9 1 212.63 11.17 -35 9 3 99.48 7.12 -35 -9 3 91.15 7.15 -35 -9 5 176.05 8.81 35 -11 -5 24.46 2.86 -35 11 -5 21.93 2.79 35 11 -5 23.25 2.47 -35 -11 -3 114.17 8.53 -35 -11 -3 106.53 7.33 -35 11 -3 113.36 8.06 -35 11 -3 124.10 7.92 -35 -11 -1 141.13 9.26 -35 11 -1 144.83 8.87 -35 11 -1 144.05 8.80 -35 -11 1 154.63 9.64 -35 11 1 164.19 9.43 -35 11 1 162.08 9.75 -35 -11 3 117.53 7.59 -35 13 -5 12.80 1.98 -35 13 -3 29.86 3.60 35 13 -3 26.59 2.80 -35 -13 -1 113.65 8.51 -35 13 -1 117.31 7.34 -35 -13 -1 98.85 6.91 -35 13 1 101.97 7.48 -35 -13 1 93.39 6.67 -35 15 -5 35.68 2.75 -35 15 -3 3.29 1.28 -35 15 -3 3.06 1.50 -35 15 -1 150.56 8.07 -35 -15 -1 180.50 10.39 -35 -15 1 192.65 10.44 -35 15 1 170.42 9.77 -35 15 3 5.25 1.47 -35 -17 -3 5.72 1.64 -35 17 -3 4.59 1.49 -35 -17 -1 56.12 5.31 -35 -17 1 66.62 5.32 -35 17 1 58.59 5.11 -35 19 -3 21.05 2.19 -35 -19 -1 189.48 9.39 -35 19 1 174.09 8.62 -35 21 -1 25.90 2.46 36 0 -6 0.53 0.83 -36 0 -4 575.81 25.20 36 0 -4 624.69 20.43 36 0 -2 -0.23 0.75 -36 0 0 201.75 13.85 -36 0 2 0.51 1.62 36 -2 -6 6.75 1.43 36 -2 -4 32.08 3.44 -36 -2 -4 33.06 5.09 36 2 -4 36.98 3.35 -36 2 -4 30.34 4.14 -36 -2 -2 19.48 4.55 -36 2 -2 21.73 3.22 -36 -2 0 6.50 3.00 -36 -2 2 35.50 5.37 36 -4 -6 13.78 1.73 -36 4 -4 5.20 1.64 36 -4 -4 1.76 1.11 36 4 -4 4.55 1.19 -36 -4 -4 5.05 2.33 -36 4 -4 3.82 1.93 -36 -4 -2 43.04 6.19 -36 4 -2 48.51 6.16 -36 4 -2 36.61 4.50 -36 -4 0 -1.66 1.98 -36 4 0 0.51 1.72 -36 -4 2 51.24 6.25 -36 4 2 50.34 5.84 -36 6 -6 51.90 3.78 36 -6 -4 13.55 2.43 -36 -6 -4 6.64 2.31 -36 6 -4 12.07 2.65 -36 6 -4 9.63 2.31 -36 6 -4 9.17 2.16 -36 -6 -4 11.48 2.82 -36 -6 -2 113.84 9.30 -36 6 -2 120.60 9.09 -36 6 -2 124.32 8.66 -36 -6 0 24.72 4.45 -36 6 0 21.84 4.02 -36 -6 2 112.59 8.89 -36 6 2 135.27 9.16 -36 6 4 11.37 2.50 -36 -6 4 15.06 2.95 -36 -8 -4 138.35 8.72 -36 8 -4 150.92 8.69 -36 8 -4 162.37 9.06 -36 8 -4 172.81 9.31 -36 -8 -4 166.83 9.89 -36 8 -2 22.02 3.77 -36 -8 -2 24.26 4.01 -36 8 -2 24.51 3.79 -36 -8 0 20.45 3.69 -36 8 0 22.28 3.74 -36 -8 2 29.46 4.21 -36 8 2 27.91 3.97 -36 8 4 195.77 9.80 -36 -8 4 184.79 10.06 -36 -10 -4 266.95 12.76 -36 10 -4 267.11 11.93 -36 10 -4 264.52 12.04 -36 10 -2 19.35 3.19 -36 10 -2 20.40 3.58 -36 -10 -2 15.94 2.99 -36 10 -2 14.76 2.77 -36 10 0 3.49 1.48 -36 -10 0 1.11 1.19 -36 10 0 1.34 1.37 -36 -10 2 15.86 2.94 -36 10 2 17.19 2.94 -36 -10 4 236.18 10.80 -36 12 -4 62.24 4.83 -36 -12 -4 67.33 5.50 36 12 -4 60.18 4.06 -36 -12 -2 34.30 4.56 -36 12 -2 28.09 3.60 -36 -12 -2 26.24 3.35 -36 12 0 67.85 5.22 -36 -12 0 66.17 5.58 -36 -12 2 28.11 3.47 -36 12 2 28.52 3.54 -36 14 -4 20.84 2.52 -36 14 -4 17.83 2.45 -36 -14 -4 18.50 2.61 -36 -14 -2 35.48 4.40 -36 14 -2 32.00 3.59 -36 -14 0 124.01 8.46 -36 -14 2 42.14 4.18 -36 14 2 34.04 3.79 -36 16 -4 71.92 4.21 -36 16 -2 80.38 4.95 -36 -16 -2 89.36 6.46 -36 16 -2 83.39 5.60 -36 -16 0 107.16 7.34 -36 16 2 79.26 5.45 -36 18 -2 12.73 1.96 -36 -18 -2 12.15 2.17 -36 -18 0 108.97 6.61 -36 20 -2 25.25 2.23 -36 22 0 17.56 1.63 -37 1 -5 3.90 1.58 -37 -1 -5 1.70 1.24 37 1 -5 3.71 1.03 37 -1 -5 2.79 0.97 -37 -1 -3 8.06 2.86 37 -1 -3 5.05 1.39 37 1 -3 6.11 1.47 -37 -1 -1 204.28 13.94 -37 -1 1 195.71 13.11 -37 -1 3 6.65 2.36 -37 -1 5 2.25 1.36 37 -3 -5 92.78 5.33 -37 3 -5 96.43 6.40 -37 -3 -3 56.30 6.61 -37 3 -3 58.04 6.54 37 -3 -3 57.78 4.67 -37 -3 -1 22.53 4.59 -37 3 -1 18.41 4.24 -37 -3 1 18.59 4.04 -37 3 1 23.05 4.38 -37 3 3 87.04 7.31 -37 -3 3 68.41 6.82 -37 3 5 94.40 6.53 -37 -3 5 91.17 6.77 37 -5 -5 103.82 5.74 37 -5 -5 94.16 4.95 -37 5 -5 107.61 6.55 -37 5 -3 75.77 5.96 -37 -5 -3 68.44 6.92 -37 5 -3 86.78 7.37 -37 5 -3 94.92 6.92 -37 -5 -3 75.51 7.00 -37 -5 -1 111.20 9.36 -37 5 -1 110.23 8.91 -37 -5 1 111.81 9.20 -37 5 1 110.18 8.71 -37 5 3 84.56 6.88 -37 -5 3 87.26 7.38 -37 5 5 106.94 6.57 -37 -5 5 98.91 6.71 -37 7 -5 54.10 4.04 37 7 -5 60.19 4.08 37 -7 -5 61.17 4.19 -37 7 -3 66.54 5.70 -37 7 -3 61.26 5.46 -37 7 -3 67.18 5.90 -37 -7 -3 48.39 5.39 -37 -7 -3 63.11 6.16 -37 -7 -1 75.61 7.18 -37 7 -1 78.18 6.96 -37 -7 1 88.93 7.73 -37 7 1 87.66 7.31 -37 -7 3 78.53 6.60 -37 7 3 77.96 6.24 -37 9 -5 5.73 1.37 -37 9 -3 5.85 1.98 -37 -9 -3 5.54 1.85 -37 -9 -3 8.10 2.40 -37 9 -3 9.12 2.29 -37 -9 -1 18.05 3.26 -37 9 -1 15.58 2.96 -37 9 -1 17.59 2.98 -37 -9 1 10.11 2.57 -37 9 1 10.74 2.54 -37 -9 3 10.00 2.27 -37 11 -5 153.31 6.72 -37 -11 -3 102.97 7.37 -37 11 -3 106.09 6.90 -37 11 -3 109.87 6.75 -37 11 -1 10.44 2.25 -37 -11 -1 8.93 2.49 -37 -11 -1 3.88 1.80 -37 -11 1 13.77 2.65 -37 -11 3 109.50 6.63 -37 13 -3 52.67 4.34 -37 -13 -1 73.67 6.33 -37 13 -1 71.13 5.14 -37 -13 1 75.73 6.20 -37 15 -3 47.03 3.74 -37 15 -3 44.00 3.45 -37 -15 -1 5.89 1.86 -37 -15 1 8.57 2.00 -37 17 -3 30.99 2.64 -37 -17 -1 109.34 6.75 -37 17 -1 111.27 6.15 -37 19 -1 94.21 4.96 -38 0 -4 0.31 1.26 38 0 -4 -0.16 0.63 -38 0 -4 1.22 1.53 -38 0 -2 122.31 10.03 -38 0 0 1.05 1.69 -38 0 2 121.27 9.32 -38 0 4 -0.36 1.28 -38 2 -4 9.45 2.28 -38 -2 -4 11.03 2.43 -38 -2 -4 6.37 2.22 38 -2 -4 10.30 1.73 -38 -2 -2 0.52 1.44 -38 -2 0 119.68 9.88 -38 -2 2 2.29 2.07 -38 -2 4 8.25 2.31 38 -4 -4 83.80 5.12 -38 -4 -4 74.49 6.48 -38 4 -4 76.32 6.33 -38 -4 -2 18.08 3.70 -38 4 -2 26.82 4.23 -38 -4 0 1892.68 58.92 -38 4 0 1876.26 57.97 -38 -4 2 26.01 4.24 -38 4 2 23.98 3.91 -38 4 4 83.96 6.34 -38 -4 4 87.75 6.82 -38 6 -4 75.73 5.56 -38 -6 -4 67.58 5.66 -38 6 -4 75.62 5.69 38 -6 -4 75.78 4.97 -38 -6 -2 12.42 2.88 -38 6 -2 14.58 3.02 -38 6 -2 15.60 2.80 -38 -6 0 42.21 5.28 -38 6 0 41.85 5.02 -38 -6 2 17.22 3.35 -38 6 2 18.14 3.24 -38 6 4 88.13 6.06 -38 -6 4 86.09 6.43 38 -8 -4 4.33 1.36 -38 8 -4 4.68 1.45 -38 8 -4 5.42 1.54 -38 -8 -2 46.99 4.98 -38 8 -2 46.22 4.73 -38 8 -2 50.28 4.79 -38 8 -2 46.45 4.69 -38 -8 -2 45.32 5.17 -38 -8 0 2.24 1.69 -38 8 0 -0.33 1.26 -38 -8 2 52.06 5.28 -38 8 2 50.46 4.90 -38 -8 4 7.03 1.79 -38 10 -4 24.10 2.79 -38 10 -4 29.95 3.14 38 -10 -4 24.02 2.67 -38 -10 -2 106.07 6.99 -38 10 -2 114.80 7.39 -38 10 -2 113.12 7.07 -38 -10 0 20.19 3.09 -38 10 0 13.67 2.30 -38 -10 2 106.48 6.93 -38 12 -4 9.16 1.63 -38 12 -4 8.66 1.54 -38 -12 -2 8.05 2.14 -38 12 -2 9.81 1.91 -38 12 -2 9.58 2.11 -38 -12 0 286.33 13.52 -38 -12 2 8.36 1.98 -38 14 -2 18.52 2.23 -38 -14 -2 18.84 2.85 -38 -14 0 7.94 2.06 -38 16 -2 28.31 2.75 -38 -16 0 169.44 8.54 -38 18 -2 39.82 2.77 -38 18 0 7.44 1.41 -38 20 0 100.11 4.41 39 -1 -5 39.15 2.88 -39 1 -5 46.61 3.72 -39 -1 -3 58.52 6.16 -39 -1 -1 109.05 9.22 -39 -1 1 128.69 9.72 -39 -1 3 66.20 6.25 -39 3 -5 145.94 7.05 -39 -3 -3 228.01 12.63 -39 3 -3 248.57 12.76 39 -3 -3 228.21 9.50 -39 3 -3 257.21 11.68 -39 -3 -3 241.25 12.29 -39 -3 -1 157.86 11.00 -39 3 -1 157.60 10.57 -39 -3 1 156.95 10.66 -39 3 1 167.88 10.60 -39 -3 3 258.82 13.20 -39 3 3 254.32 12.62 -39 5 -5 33.15 2.96 -39 -5 -3 14.77 2.92 -39 5 -3 14.75 2.82 -39 5 -3 15.67 2.62 39 -5 -3 16.89 2.23 -39 -5 -3 13.18 2.73 -39 -5 -1 12.21 3.10 -39 5 -1 11.82 2.85 -39 -5 1 18.20 3.51 -39 5 1 13.10 2.91 -39 5 3 22.16 3.28 -39 -5 3 22.78 3.51 39 -7 -3 87.61 5.32 -39 -7 -3 80.18 6.12 -39 7 -3 74.75 5.66 -39 7 -3 92.33 6.09 -39 -7 -3 85.21 6.56 -39 7 -1 148.21 8.47 -39 -7 -1 138.01 9.08 -39 7 -1 145.94 8.86 -39 7 -1 155.78 8.60 -39 -7 1 136.36 8.91 -39 7 1 133.17 8.38 -39 -7 3 80.48 6.10 -39 7 3 81.23 5.82 -39 -9 -3 113.75 7.25 -39 9 -3 114.40 6.52 39 -9 -3 97.07 5.71 -39 9 -3 100.18 6.09 -39 -9 -3 89.59 5.89 -39 -9 -1 28.50 3.98 -39 9 -1 31.09 3.46 -39 -9 -1 22.47 3.28 -39 9 -1 25.86 3.36 -39 -9 1 24.27 3.37 -39 -9 3 106.66 6.50 -39 11 -3 45.40 3.77 -39 11 -3 44.83 3.71 -39 -11 -3 44.35 4.21 -39 11 -1 11.35 2.20 -39 -11 -1 10.00 2.41 -39 -11 -1 7.35 1.73 -39 -11 1 8.32 2.09 -39 -11 1 11.05 2.06 -39 13 -3 19.41 2.08 -39 13 -3 21.59 2.34 -39 13 -1 54.67 3.70 -39 -13 -1 59.92 5.17 -39 -13 1 63.77 5.06 -39 17 -1 28.32 2.44 -40 0 -4 232.87 10.04 -40 0 -4 185.43 10.03 -40 0 -2 0.84 1.42 -40 0 0 130.10 9.60 -40 0 2 -0.38 1.30 -40 0 4 233.72 11.16 -40 2 -4 27.44 3.11 -40 -2 -4 30.26 3.28 -40 -2 -4 29.12 3.53 -40 2 -4 24.54 3.22 -40 -2 -2 23.93 4.01 -40 -2 0 10.02 2.93 -40 -2 2 17.66 3.31 -40 -2 4 34.45 3.89 -40 -4 -2 24.80 3.80 -40 4 -2 22.06 3.47 -40 -4 0 10.49 2.71 -40 4 0 9.93 2.55 -40 4 2 22.24 3.40 -40 -4 2 26.56 3.92 -40 6 -4 54.17 4.01 -40 -6 -2 144.43 9.06 -40 -6 -2 149.29 9.02 -40 6 -2 160.75 8.89 -40 6 -2 164.06 8.50 -40 -6 0 5.63 1.95 -40 6 0 4.09 1.68 -40 -6 2 156.29 9.42 -40 6 2 193.97 9.67 -40 8 -4 5.89 1.31 -40 8 -2 21.02 2.79 -40 -8 -2 23.21 3.05 -40 -8 -2 26.13 3.55 -40 8 0 143.27 7.34 -40 -8 0 140.96 8.34 -40 8 0 132.63 7.78 -40 -8 2 30.99 3.55 -40 10 -4 14.43 1.67 -40 10 -2 59.93 4.32 -40 10 -2 51.56 4.12 -40 -10 0 26.59 3.06 -40 -10 0 31.48 3.88 -40 -12 -2 23.99 3.03 -40 12 -2 21.75 2.44 -40 12 -2 18.95 2.09 -40 -12 0 360.31 14.51 -40 14 -2 27.53 2.47 -40 14 0 3.41 1.08 -41 1 -3 10.85 2.05 -41 -1 -3 6.78 1.99 -41 -1 -1 6.18 2.32 -41 -1 1 3.75 1.90 -41 -1 3 12.35 2.55 -41 -3 -3 32.27 3.81 -41 3 -3 38.10 3.95 -41 3 -3 41.25 3.77 -41 -3 -1 48.53 5.25 -41 3 -1 44.07 4.82 -41 -3 1 44.97 4.97 -41 3 1 45.69 4.86 -41 -3 3 41.34 4.32 -41 3 3 42.66 4.13 -41 5 -3 2.68 1.19 -41 5 -1 26.33 3.17 -41 5 -1 26.40 3.45 -41 -5 -1 26.00 3.63 -41 -5 1 18.49 3.13 -41 5 1 18.25 2.93 -41 7 -3 40.20 3.44 -41 -7 -1 11.89 2.33 -41 7 -1 11.10 2.12 -41 7 -1 12.06 2.07 -41 -7 1 13.05 2.41 -41 7 1 13.73 2.36 -41 9 -3 15.38 1.90 -41 9 -1 116.41 6.10 -41 -9 -1 122.61 7.50 -41 -9 1 104.12 6.69 -41 -11 -1 32.55 3.52 -41 11 -1 31.77 2.89 -41 13 -1 38.71 2.95 -42 0 -2 0.30 1.18 -42 0 0 -0.33 1.19 -42 0 2 -0.30 1.11 -42 2 -2 114.65 6.45 -42 -2 -2 93.91 6.78 -42 -2 0 81.17 6.50 -42 -2 2 113.80 7.41 -42 4 -2 0.61 0.95 -42 -4 -2 1.32 1.20 -42 4 -2 0.72 1.02 -42 -4 0 160.40 9.09 -42 4 0 160.56 8.76 -42 -4 2 0.54 0.98 -42 4 2 0.97 0.95 -42 6 -2 81.98 4.98 -42 -6 0 52.15 4.57 -42 6 0 59.00 4.58 -42 6 0 44.55 3.52 -42 8 -2 8.38 1.46 -42 -8 0 1.52 1.07 -43 1 -3 11.59 1.70 -43 -1 -1 68.11 5.43 -43 -1 1 68.22 5.41 -43 3 -3 77.06 4.35 -43 -3 -3 74.65 4.37 -43 3 -1 2.52 1.14 -43 5 -1 40.67 3.18 -44 0 -2 -0.15 0.57 -44 -2 -2 22.44 2.26 -44 2 -2 17.74 1.95 0 0 0 0.00 0.00 TITL exp_8_autored in Fdd2 REM Fdd2 (#43, found as F2dd in -cba setting) CELL 1.54184 35.581237 29.756951 8.894164 90.0000 90.0000 90.0000 ZERR 16.00 0.000365 0.000311 0.000077 0.0000 0.0000 0.0000 LATT -4 SYMM -x,-y, z SYMM x+1/4,-y+1/4, z+1/4 SYMM -x+1/4, y+1/4, z+1/4 SFAC C H N O Cl Zn Br UNIT 352.00 288.00 64.00 16.00 16.00 32.00 48.00 REM CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0 TEMP -173 SIZE 0.06 0.15 0.37 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 94942 _shelx_res_file ; TITL exp_8_autored_a.res in Fdd2 exp_8_autored.res created by SHELXL-2018/3 at 20:03:03 on 22-May-2023 REM Old TITL exp_8_autored in Fdd2 REM SHELXT solution in Fdd2: R1 0.059, Rweak 0.020, Alpha 0.001 REM 1.015 for 96 systematic absences, Orientation as input REM Flack x = 0.006 ( 0.025 ) from 952 Parsons' quotients REM Formula found by SHELXT: C30 N9 O2 Cl5 Zn1 CELL 1.54184 35.5812 29.757 8.8942 90 90 90 ZERR 16 0.0004 0.0003 0.0001 0 0 0 LATT -4 SYMM -X,-Y,+Z SYMM 0.25+X,0.25-Y,0.25+Z SYMM 0.25-X,0.25+Y,0.25+Z SFAC C H Cl N O Zn UNIT 352 288 64 64 16 32 L.S. 4 PLAN 2 SIZE 0.06 0.15 0.37 TEMP -173 CONF fmap 2 acta MORE -1 BOND $H REM REM REM WGHT 0.053000 FVAR 0.07628 ZN1 6 0.397756 0.488272 0.755306 11.00000 0.02343 0.01929 = 0.01560 -0.00118 0.00102 0.00292 ZN2 6 0.348730 0.428312 0.500922 11.00000 0.01415 0.01712 = 0.01991 0.00013 0.00064 -0.00157 CL3 3 0.364910 0.540413 0.875908 11.00000 0.02453 0.02010 = 0.03054 -0.00635 0.00287 0.00333 CL4 3 0.422904 0.429934 0.874942 11.00000 0.02371 0.02323 = 0.02220 0.00214 0.00228 0.00603 CL5 3 0.321493 0.434054 0.733373 11.00000 0.02481 0.03525 = 0.02274 -0.00064 0.00616 -0.00292 CL6 3 0.494234 0.571510 0.140362 11.00000 0.02278 0.03129 = 0.02490 0.00411 0.00211 -0.01024 O7 5 0.385182 0.479587 0.535835 11.00000 0.01945 0.01744 = 0.01589 -0.00100 0.00149 -0.00312 N8 4 0.441965 0.525143 0.658889 11.00000 0.01961 0.01947 = 0.02011 -0.00364 -0.00127 0.00240 N9 4 0.371500 0.424005 0.269459 11.00000 0.01441 0.01400 = 0.02149 -0.00153 -0.00125 0.00078 N10 4 0.300229 0.433637 0.371015 11.00000 0.01549 0.01930 = 0.02641 0.00404 0.00075 -0.00191 N11 4 0.382762 0.372885 0.518453 11.00000 0.01812 0.01460 = 0.02999 0.00014 -0.00314 -0.00343 C12 1 0.409777 0.498687 0.441121 11.00000 0.01627 0.01174 = 0.01841 0.00080 0.00315 0.00079 C13 1 0.407640 0.496018 0.286080 11.00000 0.01792 0.01391 = 0.02144 -0.00095 0.00109 -0.00004 C14 1 0.434078 0.518811 0.195911 11.00000 0.01852 0.01848 = 0.02080 -0.00114 -0.00037 0.00110 AFIX 43 H14 2 0.432327 0.516595 0.089588 11.00000 -1.20000 AFIX 0 C15 1 0.462230 0.544078 0.258247 11.00000 0.01594 0.01834 = 0.02398 0.00175 0.00257 -0.00151 C16 1 0.466266 0.547844 0.415362 11.00000 0.01479 0.01436 = 0.02707 0.00013 0.00097 0.00048 C17 1 0.494875 0.572013 0.491083 11.00000 0.01677 0.02012 = 0.03003 -0.00273 -0.00169 -0.00183 AFIX 43 H17 2 0.513079 0.588346 0.435234 11.00000 -1.20000 AFIX 0 C18 1 0.496224 0.571785 0.643843 11.00000 0.01768 0.02789 = 0.03166 -0.00455 -0.00959 -0.00191 AFIX 43 H18 2 0.515411 0.587826 0.695187 11.00000 -1.20000 AFIX 0 C19 1 0.469091 0.547701 0.725178 11.00000 0.02546 0.02506 = 0.01940 -0.00426 -0.00388 0.00052 AFIX 43 H19 2 0.470359 0.547689 0.831868 11.00000 -1.20000 AFIX 0 C20 1 0.439926 0.524177 0.506460 11.00000 0.01697 0.01549 = 0.01887 0.00005 -0.00263 0.00255 C21 1 0.377082 0.469991 0.207843 11.00000 0.01662 0.01769 = 0.01565 -0.00100 0.00163 -0.00138 AFIX 23 H21A 2 0.353198 0.486860 0.216492 11.00000 -1.20000 H21B 2 0.383334 0.467646 0.099665 11.00000 -1.20000 AFIX 0 C22 1 0.341496 0.401637 0.183198 11.00000 0.02097 0.01784 = 0.02503 -0.00228 -0.00547 -0.00360 AFIX 23 H22A 2 0.341707 0.368970 0.204282 11.00000 -1.20000 H22B 2 0.345763 0.406013 0.074185 11.00000 -1.20000 AFIX 0 C23 1 0.303960 0.421396 0.227445 11.00000 0.01776 0.02119 = 0.02825 0.00329 -0.00220 -0.00713 C24 1 0.274509 0.425768 0.125662 11.00000 0.02390 0.05062 = 0.02893 0.00934 -0.00454 -0.00482 AFIX 43 H24 2 0.277287 0.416743 0.023812 11.00000 -1.20000 AFIX 0 C25 1 0.240947 0.443725 0.177579 11.00000 0.01968 0.07932 = 0.04057 0.02072 -0.00687 0.00315 AFIX 43 H25 2 0.220416 0.447312 0.110362 11.00000 -1.20000 AFIX 0 C26 1 0.237111 0.456496 0.326907 11.00000 0.01775 0.05834 = 0.04031 0.02226 0.00257 0.00338 AFIX 43 H26 2 0.214191 0.468718 0.363367 11.00000 -1.20000 AFIX 0 C27 1 0.267574 0.450889 0.420501 11.00000 0.01552 0.03234 = 0.03598 0.00995 0.00499 0.00046 AFIX 43 H27 2 0.265455 0.459461 0.523040 11.00000 -1.20000 AFIX 0 C28 1 0.406201 0.396970 0.271523 11.00000 0.01735 0.01581 = 0.02687 -0.00416 0.00348 0.00066 AFIX 23 H28A 2 0.428240 0.417275 0.270432 11.00000 -1.20000 H28B 2 0.407240 0.378119 0.179901 11.00000 -1.20000 AFIX 0 C29 1 0.408143 0.367136 0.408750 11.00000 0.01854 0.01484 = 0.02304 -0.00375 -0.00303 -0.00357 C30 1 0.437231 0.335907 0.423908 11.00000 0.02230 0.02196 = 0.03386 -0.00692 -0.00710 0.00228 AFIX 43 H30 2 0.455288 0.332306 0.346154 11.00000 -1.20000 AFIX 0 C31 1 0.439421 0.310464 0.552566 11.00000 0.03017 0.01832 = 0.04197 0.00067 -0.01418 -0.00022 AFIX 43 H31 2 0.459074 0.289150 0.564504 11.00000 -1.20000 AFIX 0 C32 1 0.412737 0.316075 0.665115 11.00000 0.02871 0.02204 = 0.03626 0.00648 -0.01095 -0.00883 AFIX 43 H32 2 0.413594 0.298538 0.754302 11.00000 -1.20000 AFIX 0 C33 1 0.384927 0.347850 0.643788 11.00000 0.02263 0.02340 = 0.02935 0.00522 -0.00518 -0.00731 AFIX 43 H33 2 0.366696 0.352139 0.720489 11.00000 -1.20000 AFIX 0 HKLF 4 REM exp_8_autored_a.res in Fdd2 REM wR2 = 0.0731, GooF = S = 1.037, Restrained GooF = 1.037 for all data REM R1 = 0.0280 for 3445 Fo > 4sig(Fo) and 0.0285 for all 3507 data REM 298 parameters refined using 1 restraints END WGHT 0.0531 0.0000 REM Highest difference peak 0.630, deepest hole -0.355, 1-sigma level 0.066 Q1 1 0.3507 0.4301 0.3974 11.00000 0.05 0.63 Q2 1 0.3488 0.4282 0.6052 11.00000 0.05 0.59 ; _shelx_res_checksum 76167 loop_ _space_group_symop_operation_xyz +x,+y,+z -x,-y,+z 1/4-x,1/4+y,1/4+z 1/4+x,1/4-y,1/4+z +x,1/2+y,1/2+z -x,1/2-y,1/2+z 1/4-x,3/4+y,3/4+z 1/4+x,3/4-y,3/4+z 1/2+x,+y,1/2+z 1/2-x,-y,1/2+z 3/4-x,1/4+y,3/4+z 3/4+x,1/4-y,3/4+z 1/2+x,1/2+y,+z 1/2-x,1/2-y,+z 3/4-x,3/4+y,1/4+z 3/4+x,3/4-y,1/4+z 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 0.39776(2) 0.48827(2) 0.75531(6) 0.01944(13) Uani d 1 . . Zn Zn2 0.34873(2) 0.42831(2) 0.50092(6) 0.01706(12) Uani d 1 . . Cl Cl3 0.36491(2) 0.54041(3) 0.87591(12) 0.0251(2) Uani d 1 . . Cl Cl4 0.42290(2) 0.42993(3) 0.87494(11) 0.02305(19) Uani d 1 . . Cl Cl5 0.32149(3) 0.43405(3) 0.73337(11) 0.0276(2) Uani d 1 . . Cl Cl6 0.49423(3) 0.57151(3) 0.14036(12) 0.0263(2) Uani d 1 . . O O7 0.38518(7) 0.47959(8) 0.5358(3) 0.0176(5) Uani d 1 . . N N8 0.44197(8) 0.52514(10) 0.6589(4) 0.0197(6) Uani d 1 . . N N9 0.37150(8) 0.42401(9) 0.2695(4) 0.0166(6) Uani d 1 . . N N10 0.30023(8) 0.43364(10) 0.3710(4) 0.0204(6) Uani d 1 . . N N11 0.38276(8) 0.37289(10) 0.5185(4) 0.0209(6) Uani d 1 . . C C12 0.40978(10) 0.49869(11) 0.4411(4) 0.0155(7) Uani d 1 . . C C13 0.40764(10) 0.49602(12) 0.2861(4) 0.0178(7) Uani d 1 . . C C14 0.43408(10) 0.51881(12) 0.1959(4) 0.0193(7) Uani d 1 . . H H14 0.432327 0.516595 0.089588 0.023 Uiso calc 1 . . C C15 0.46223(9) 0.54408(12) 0.2582(5) 0.0194(7) Uani d 1 . . C C16 0.46627(10) 0.54784(12) 0.4154(5) 0.0187(7) Uani d 1 . . C C17 0.49488(10) 0.57201(12) 0.4911(5) 0.0223(8) Uani d 1 . . H H17 0.513079 0.588346 0.435234 0.027 Uiso calc 1 . . C C18 0.49622(11) 0.57178(14) 0.6438(5) 0.0257(8) Uani d 1 . . H H18 0.515411 0.587826 0.695187 0.031 Uiso calc 1 . . C C19 0.46909(11) 0.54770(13) 0.7252(4) 0.0233(8) Uani d 1 . . H H19 0.470359 0.547689 0.831868 0.028 Uiso calc 1 . . C C20 0.43993(9) 0.52418(11) 0.5065(4) 0.0171(7) Uani d 1 . . C C21 0.37708(9) 0.46999(12) 0.2078(4) 0.0167(7) Uani d 1 . . H H21A 0.353198 0.486860 0.216492 0.020 Uiso calc 1 . . H H21B 0.383334 0.467646 0.099665 0.020 Uiso calc 1 . . C C22 0.34150(10) 0.40164(13) 0.1832(4) 0.0213(8) Uani d 1 . . H H22A 0.341707 0.368970 0.204282 0.026 Uiso calc 1 . . H H22B 0.345763 0.406013 0.074185 0.026 Uiso calc 1 . . C C23 0.30396(11) 0.42140(12) 0.2274(5) 0.0224(8) Uani d 1 . . C C24 0.27451(12) 0.42577(17) 0.1257(6) 0.0345(10) Uani d 1 . . H H24 0.277287 0.416743 0.023812 0.041 Uiso calc 1 . . C C25 0.24095(13) 0.4437(2) 0.1776(6) 0.0465(14) Uani d 1 . . H H25 0.220416 0.447312 0.110362 0.056 Uiso calc 1 . . C C26 0.23711(12) 0.45650(19) 0.3269(6) 0.0388(12) Uani d 1 . . H H26 0.214191 0.468718 0.363367 0.047 Uiso calc 1 . . C C27 0.26757(10) 0.45089(14) 0.4205(5) 0.0279(9) Uani d 1 . . H H27 0.265455 0.459461 0.523040 0.034 Uiso calc 1 . . C C28 0.40620(10) 0.39697(12) 0.2715(5) 0.0200(7) Uani d 1 . . H H28A 0.428240 0.417275 0.270432 0.024 Uiso calc 1 . . H H28B 0.407240 0.378119 0.179901 0.024 Uiso calc 1 . . C C29 0.40814(10) 0.36714(12) 0.4087(4) 0.0188(7) Uani d 1 . . C C30 0.43723(11) 0.33591(13) 0.4239(5) 0.0260(9) Uani d 1 . . H H30 0.455288 0.332306 0.346154 0.031 Uiso calc 1 . . C C31 0.43942(13) 0.31046(14) 0.5526(5) 0.0302(9) Uani d 1 . . H H31 0.459074 0.289150 0.564504 0.036 Uiso calc 1 . . C C32 0.41274(12) 0.31607(13) 0.6651(5) 0.0290(9) Uani d 1 . . H H32 0.413594 0.298538 0.754302 0.035 Uiso calc 1 . . C C33 0.38493(11) 0.34785(13) 0.6438(5) 0.0251(8) Uani d 1 . . H H33 0.366696 0.352139 0.720489 0.030 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 0.0234(2) 0.0193(2) 0.0156(2) 0.00292(19) 0.0010(2) -0.0012(2) Zn2 0.0142(2) 0.0171(2) 0.0199(2) -0.00157(16) 0.00064(19) 0.0001(2) Cl3 0.0245(4) 0.0201(4) 0.0305(5) 0.0033(3) 0.0029(4) -0.0064(4) Cl4 0.0237(4) 0.0232(4) 0.0222(4) 0.0060(3) 0.0023(4) 0.0021(3) Cl5 0.0248(4) 0.0353(5) 0.0227(5) -0.0029(4) 0.0062(4) -0.0006(4) Cl6 0.0228(4) 0.0313(5) 0.0249(5) -0.0102(3) 0.0021(4) 0.0041(4) O7 0.0194(12) 0.0174(12) 0.0159(13) -0.0031(9) 0.0015(9) -0.0010(10) N8 0.0196(14) 0.0195(15) 0.0201(15) 0.0024(12) -0.0013(12) -0.0036(13) N9 0.0144(14) 0.0140(13) 0.0215(17) 0.0008(10) -0.0012(13) -0.0015(12) N10 0.0155(14) 0.0193(15) 0.0264(17) -0.0019(11) 0.0007(13) 0.0040(13) N11 0.0181(14) 0.0146(14) 0.0300(17) -0.0034(11) -0.0031(13) 0.0001(13) C12 0.0163(16) 0.0117(15) 0.0184(17) 0.0008(13) 0.0031(13) 0.0008(13) C13 0.0179(16) 0.0139(16) 0.021(2) 0.0000(13) 0.0011(13) -0.0009(13) C14 0.0185(17) 0.0185(17) 0.0208(17) 0.0011(14) -0.0004(14) -0.0011(14) C15 0.0159(16) 0.0183(16) 0.0240(17) -0.0015(13) 0.0026(15) 0.0017(15) C16 0.0148(16) 0.0144(16) 0.0271(19) 0.0005(13) 0.0010(14) 0.0001(14) C17 0.0168(16) 0.0201(17) 0.030(2) -0.0018(13) -0.0017(17) -0.0027(15) C18 0.0177(17) 0.028(2) 0.032(2) -0.0019(15) -0.0096(16) -0.0046(16) C19 0.0255(19) 0.0251(18) 0.019(2) 0.0005(14) -0.0039(15) -0.0043(15) C20 0.0170(15) 0.0155(15) 0.0189(17) 0.0025(12) -0.0026(15) 0.0000(14) C21 0.0166(16) 0.0177(17) 0.0157(17) -0.0014(13) 0.0016(13) -0.0010(13) C22 0.0210(18) 0.0178(18) 0.0250(19) -0.0036(14) -0.0055(15) -0.0023(15) C23 0.0178(17) 0.0212(17) 0.028(2) -0.0071(14) -0.0022(15) 0.0033(15) C24 0.024(2) 0.051(3) 0.029(2) -0.0048(18) -0.0045(19) 0.009(2) C25 0.020(2) 0.079(4) 0.041(3) 0.003(2) -0.007(2) 0.021(3) C26 0.018(2) 0.058(3) 0.040(3) 0.0034(19) 0.0026(17) 0.022(2) C27 0.0155(17) 0.032(2) 0.036(2) 0.0005(15) 0.0050(16) 0.0099(18) C28 0.0174(15) 0.0158(17) 0.0269(19) 0.0007(13) 0.0035(14) -0.0042(15) C29 0.0185(16) 0.0148(17) 0.0230(19) -0.0036(13) -0.0030(14) -0.0037(14) C30 0.0223(19) 0.022(2) 0.034(2) 0.0023(15) -0.0071(16) -0.0069(17) C31 0.030(2) 0.0183(18) 0.042(3) -0.0002(16) -0.0142(18) 0.0007(17) C32 0.029(2) 0.022(2) 0.036(2) -0.0088(16) -0.0109(18) 0.0065(18) C33 0.0226(18) 0.0234(19) 0.029(2) -0.0073(15) -0.0052(16) 0.0052(16) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -1 0 0 0.0583 1 0 0 0.0905 2 -1 -2 0.1650 -2 1 2 0.1423 0 1 0 0.0272 0 -1 0 0.0367 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 Cl3 Zn1 Cl4 . . 121.76(4) yes O7 Zn1 Cl3 . . 116.11(8) yes O7 Zn1 Cl4 . . 116.86(8) yes O7 Zn1 N8 . . 80.68(11) yes N8 Zn1 Cl3 . . 103.09(9) yes N8 Zn1 Cl4 . . 107.56(9) yes O7 Zn2 Cl5 . . 94.38(8) yes O7 Zn2 N9 . . 87.24(10) yes O7 Zn2 N10 . . 123.92(11) yes O7 Zn2 N11 . . 102.47(11) yes N9 Zn2 Cl5 . . 176.25(8) yes N10 Zn2 Cl5 . . 98.31(10) yes N10 Zn2 N9 . . 77.99(12) yes N11 Zn2 Cl5 . . 103.95(10) yes N11 Zn2 N9 . . 78.95(12) yes N11 Zn2 N10 . . 126.31(12) yes Zn1 O7 Zn2 . . 112.72(12) yes C12 O7 Zn1 . . 114.1(2) ? C12 O7 Zn2 . . 129.8(2) ? C19 N8 Zn1 . . 129.3(3) ? C19 N8 C20 . . 119.8(3) ? C20 N8 Zn1 . . 110.9(2) ? C21 N9 Zn2 . . 109.7(2) ? C22 N9 Zn2 . . 104.2(2) ? C22 N9 C21 . . 108.7(3) ? C22 N9 C28 . . 111.5(3) ? C28 N9 Zn2 . . 109.0(2) ? C28 N9 C21 . . 113.3(3) ? C23 N10 Zn2 . . 115.3(2) ? C23 N10 C27 . . 120.2(4) ? C27 N10 Zn2 . . 124.3(3) ? C29 N11 Zn2 . . 116.4(3) ? C29 N11 C33 . . 119.7(3) ? C33 N11 Zn2 . . 122.9(3) ? O7 C12 C13 . . 124.5(3) ? O7 C12 C20 . . 117.2(3) ? C13 C12 C20 . . 118.3(3) ? C12 C13 C14 . . 120.2(3) ? C12 C13 C21 . . 122.0(3) ? C14 C13 C21 . . 117.8(3) ? C13 C14 H14 . . 119.3 ? C15 C14 C13 . . 121.4(4) ? C15 C14 H14 . . 119.3 ? C14 C15 Cl6 . . 119.3(3) ? C14 C15 C16 . . 121.3(3) ? C16 C15 Cl6 . . 119.4(3) ? C15 C16 C17 . . 125.8(3) ? C15 C16 C20 . . 117.2(3) ? C17 C16 C20 . . 116.9(4) ? C16 C17 H17 . . 120.1 ? C18 C17 C16 . . 119.9(4) ? C18 C17 H17 . . 120.1 ? C17 C18 H18 . . 120.2 ? C17 C18 C19 . . 119.6(4) ? C19 C18 H18 . . 120.2 ? N8 C19 C18 . . 122.3(4) ? N8 C19 H19 . . 118.8 ? C18 C19 H19 . . 118.8 ? N8 C20 C12 . . 117.1(3) ? N8 C20 C16 . . 121.5(3) ? C16 C20 C12 . . 121.5(3) ? N9 C21 C13 . . 113.5(3) ? N9 C21 H21A . . 108.9 ? N9 C21 H21B . . 108.9 ? C13 C21 H21A . . 108.9 ? C13 C21 H21B . . 108.9 ? H21A C21 H21B . . 107.7 ? N9 C22 H22A . . 109.8 ? N9 C22 H22B . . 109.8 ? N9 C22 C23 . . 109.2(3) ? H22A C22 H22B . . 108.3 ? C23 C22 H22A . . 109.8 ? C23 C22 H22B . . 109.8 ? N10 C23 C22 . . 116.3(3) ? N10 C23 C24 . . 121.5(4) ? C24 C23 C22 . . 122.2(4) ? C23 C24 H24 . . 121.1 ? C25 C24 C23 . . 117.9(5) ? C25 C24 H24 . . 121.1 ? C24 C25 H25 . . 119.7 ? C24 C25 C26 . . 120.6(5) ? C26 C25 H25 . . 119.7 ? C25 C26 H26 . . 121.1 ? C27 C26 C25 . . 117.9(4) ? C27 C26 H26 . . 121.1 ? N10 C27 C26 . . 121.9(4) ? N10 C27 H27 . . 119.0 ? C26 C27 H27 . . 119.0 ? N9 C28 H28A . . 109.3 ? N9 C28 H28B . . 109.3 ? N9 C28 C29 . . 111.7(3) ? H28A C28 H28B . . 107.9 ? C29 C28 H28A . . 109.3 ? C29 C28 H28B . . 109.3 ? N11 C29 C28 . . 118.8(3) ? N11 C29 C30 . . 120.9(4) ? C30 C29 C28 . . 120.2(3) ? C29 C30 H30 . . 120.4 ? C31 C30 C29 . . 119.3(4) ? C31 C30 H30 . . 120.4 ? C30 C31 H31 . . 120.2 ? C30 C31 C32 . . 119.7(4) ? C32 C31 H31 . . 120.2 ? C31 C32 H32 . . 120.9 ? C33 C32 C31 . . 118.2(4) ? C33 C32 H32 . . 120.9 ? N11 C33 C32 . . 122.3(4) ? N11 C33 H33 . . 118.8 ? C32 C33 H33 . . 118.8 ? 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 Cl3 . 2.2190(10) yes Zn1 Cl4 . 2.2241(10) yes Zn1 O7 . 2.019(3) yes Zn1 N8 . 2.101(3) yes Zn2 Cl5 . 2.2897(11) yes Zn2 O7 . 2.026(3) yes Zn2 N9 . 2.216(3) yes Zn2 N10 . 2.083(3) yes Zn2 N11 . 2.052(3) yes Cl6 C15 . 1.750(4) ? O7 C12 . 1.341(4) ? N8 C19 . 1.315(5) ? N8 C20 . 1.358(5) ? N9 C21 . 1.487(4) ? N9 C22 . 1.474(5) ? N9 C28 . 1.474(4) ? N10 C23 . 1.335(6) ? N10 C27 . 1.344(5) ? N11 C29 . 1.340(5) ? N11 C33 . 1.343(5) ? C12 C13 . 1.383(5) ? C12 C20 . 1.437(5) ? C13 C14 . 1.410(5) ? C13 C21 . 1.505(5) ? C14 H14 . 0.9500 ? C14 C15 . 1.370(5) ? C15 C16 . 1.409(6) ? C16 C17 . 1.417(5) ? C16 C20 . 1.425(5) ? C17 H17 . 0.9500 ? C17 C18 . 1.360(7) ? C18 H18 . 0.9500 ? C18 C19 . 1.403(6) ? C19 H19 . 0.9500 ? C21 H21A . 0.9900 ? C21 H21B . 0.9900 ? C22 H22A . 0.9900 ? C22 H22B . 0.9900 ? C22 C23 . 1.511(5) ? C23 C24 . 1.391(6) ? C24 H24 . 0.9500 ? C24 C25 . 1.387(7) ? C25 H25 . 0.9500 ? C25 C26 . 1.388(8) ? C26 H26 . 0.9500 ? C26 C27 . 1.377(6) ? C27 H27 . 0.9500 ? C28 H28A . 0.9900 ? C28 H28B . 0.9900 ? C28 C29 . 1.511(5) ? C29 C30 . 1.398(5) ? C30 H30 . 0.9500 ? C30 C31 . 1.374(6) ? C31 H31 . 0.9500 ? C31 C32 . 1.390(7) ? C32 H32 . 0.9500 ? C32 C33 . 1.382(6) ? C33 H33 . 0.9500 ? 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 C18 H18 Cl4 . . 2_665 0.95 2.77 3.537(4) 139 yes C21 H21B Cl4 . . 1_554 0.99 2.69 3.584(4) 150 yes C26 H26 Cl3 . . 10_564 0.95 2.83 3.657(4) 146 yes C28 H28B Cl3 . . 15_544 0.99 2.77 3.507(4) 132 yes 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 O7 C12 C13 . . . . 177.9(3) ? Zn1 O7 C12 C20 . . . . -3.2(4) ? Zn1 N8 C19 C18 . . . . -178.3(3) ? Zn1 N8 C20 C12 . . . . -1.1(4) ? Zn1 N8 C20 C16 . . . . 178.2(3) ? Zn2 O7 C12 C13 . . . . 20.3(5) ? Zn2 O7 C12 C20 . . . . -160.7(2) ? Zn2 N9 C21 C13 . . . . 67.5(3) ? Zn2 N9 C22 C23 . . . . 43.1(3) ? Zn2 N9 C28 C29 . . . . 21.0(3) ? Zn2 N10 C23 C22 . . . . 5.3(4) ? Zn2 N10 C23 C24 . . . . -176.1(3) ? Zn2 N10 C27 C26 . . . . 175.4(3) ? Zn2 N11 C29 C28 . . . . -8.9(4) ? Zn2 N11 C29 C30 . . . . 167.5(3) ? Zn2 N11 C33 C32 . . . . -167.5(3) ? Cl6 C15 C16 C17 . . . . -0.8(5) ? Cl6 C15 C16 C20 . . . . -178.8(3) ? O7 C12 C13 C14 . . . . 177.5(3) ? O7 C12 C13 C21 . . . . -1.2(6) ? O7 C12 C20 N8 . . . . 2.8(5) ? O7 C12 C20 C16 . . . . -176.4(3) ? N9 C22 C23 N10 . . . . -34.8(4) ? N9 C22 C23 C24 . . . . 146.6(4) ? N9 C28 C29 N11 . . . . -9.5(4) ? N9 C28 C29 C30 . . . . 174.0(3) ? N10 C23 C24 C25 . . . . 0.6(7) ? N11 C29 C30 C31 . . . . 0.8(6) ? C12 C13 C14 C15 . . . . -0.2(6) ? C12 C13 C21 N9 . . . . -48.1(5) ? C13 C12 C20 N8 . . . . -178.1(3) ? C13 C12 C20 C16 . . . . 2.6(5) ? C13 C14 C15 Cl6 . . . . 179.9(3) ? C13 C14 C15 C16 . . . . 0.9(6) ? C14 C13 C21 N9 . . . . 133.2(3) ? C14 C15 C16 C17 . . . . 178.2(3) ? C14 C15 C16 C20 . . . . 0.2(5) ? C15 C16 C17 C18 . . . . -177.9(4) ? C15 C16 C20 N8 . . . . 178.8(3) ? C15 C16 C20 C12 . . . . -1.9(5) ? C16 C17 C18 C19 . . . . -0.3(6) ? C17 C16 C20 N8 . . . . 0.6(5) ? C17 C16 C20 C12 . . . . 179.9(3) ? C17 C18 C19 N8 . . . . -0.2(6) ? C19 N8 C20 C12 . . . . 179.6(3) ? C19 N8 C20 C16 . . . . -1.1(5) ? C20 N8 C19 C18 . . . . 0.9(6) ? C20 C12 C13 C14 . . . . -1.5(5) ? C20 C12 C13 C21 . . . . 179.9(3) ? C20 C16 C17 C18 . . . . 0.1(5) ? C21 N9 C22 C23 . . . . -73.8(4) ? C21 N9 C28 C29 . . . . 143.5(3) ? C21 C13 C14 C15 . . . . 178.5(3) ? C22 N9 C21 C13 . . . . -179.2(3) ? C22 N9 C28 C29 . . . . -93.5(4) ? C22 C23 C24 C25 . . . . 179.1(4) ? C23 N10 C27 C26 . . . . 0.1(6) ? C23 C24 C25 C26 . . . . -0.5(8) ? C24 C25 C26 C27 . . . . 0.2(8) ? C25 C26 C27 N10 . . . . 0.0(7) ? C27 N10 C23 C22 . . . . -179.0(3) ? C27 N10 C23 C24 . . . . -0.4(6) ? C28 N9 C21 C13 . . . . -54.6(4) ? C28 N9 C22 C23 . . . . 160.6(3) ? C28 C29 C30 C31 . . . . 177.2(3) ? C29 N11 C33 C32 . . . . 0.3(6) ? C29 C30 C31 C32 . . . . 0.1(6) ? C30 C31 C32 C33 . . . . -0.8(6) ? C31 C32 C33 N11 . . . . 0.6(6) ? C33 N11 C29 C28 . . . . -177.5(3) ? C33 N11 C29 C30 . . . . -1.0(5) ?