#------------------------------------------------------------------------------ #$Date: 2022-06-11 02:50:27 +0100 (Sat, 11 Jun 2022) $ #$Revision: 275969 $ #$URL: svn://www.crystallography.net/cod/cif/2/24/41/2244111.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_2244111 loop_ _publ_author_name 'Padgett, Clifford W.' 'Lynch, Will E.' 'Groneck, Erin N.' 'Raymundo, Melina' 'Adams, Desiree' _publ_section_title ; Crystal structures of three zinc(II) halide coordination complexes with quinoline N-oxide ; _journal_coeditor_code ZV2014 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first ; ; _journal_paper_doi 10.1107/S2056989022005953 _journal_volume 78 _journal_year 2022 _chemical_formula_iupac '[Zn Cl2 (C9 H7 N1 O1)2]' _chemical_formula_moiety 'C18 H14 Cl2 N2 O2 Zn' _chemical_formula_sum 'C18 H14 Cl2 N2 O2 Zn' _chemical_formula_weight 426.58 _chemical_name_systematic ; Dichloridobis(quinoline N-oxide-\kO)zinc(II) ; _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403) ; _cell_angle_alpha 90 _cell_angle_beta 94.890(5) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 8.5167(4) _cell_length_b 7.8697(4) _cell_length_c 13.1617(7) _cell_measurement_reflns_used 1644 _cell_measurement_temperature 298.0(4) _cell_measurement_theta_max 22.3910 _cell_measurement_theta_min 2.4020 _cell_volume 878.94(8) _computing_cell_refinement ; CrysAlisPro (Rigaku OD, 2019) ; _computing_data_collection ; CrysAlisPro (Rigaku OD, 2019) ; _computing_data_reduction ; CrysAlisPro (Rigaku OD, 2019) ; _computing_molecular_graphics ; OLEX2 (Dolomanov et al., 2009) ; _computing_publication_material ; OLEX2 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL2018/1 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2014/5 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 298.0(4) _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device 'two-circle diffractometer' _diffrn_measurement_device_type 'Rigaku XtaLAB mini' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0355 _diffrn_reflns_av_unetI/netI 0.0696 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 5308 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.348 _diffrn_reflns_theta_min 2.400 _diffrn_source 'fine-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 1.715 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.96753 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlisPro; Rigaku OD, 2019) ; _exptl_crystal_colour 'clear colourless' _exptl_crystal_density_diffrn 1.612 _exptl_crystal_description cube _exptl_crystal_F_000 432 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.422 _refine_diff_density_min -0.351 _refine_ls_abs_structure_details ; Flack x determined using 810 quotients [(I^+^)-(I^-^)]/[(I^+^)+(I^-^)] (Parsons et al., 2013). ; _refine_ls_abs_structure_Flack -0.006(15) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 226 _refine_ls_number_reflns 3169 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.029 _refine_ls_R_factor_all 0.0693 _refine_ls_R_factor_gt 0.0440 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0183P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0670 _refine_ls_wR_factor_ref 0.0773 _reflns_number_gt 2456 _reflns_number_total 3169 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file zv2014sup1.cif _cod_data_source_block I _cod_database_code 2244111 _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 0.847 _shelx_estimated_absorpt_t_max 0.950 _shelx_hkl_file ; 0 -9 0 -0.92 3.20 0 -9 -1 10.79 4.34 0 -9 1 10.70 5.08 0 -9 -2 2.19 3.02 0 -9 2 -2.97 3.67 0 -9 3 -0.06 3.83 0 -9 4 0.03 3.98 0 -9 -4 8.79 5.18 0 -8 0 117.41 11.29 0 -8 1 3.22 3.50 0 -8 -1 0.87 2.57 0 -8 2 65.57 9.35 0 -8 -2 65.22 8.36 0 -8 3 34.48 7.29 0 -8 -3 28.14 5.33 0 -8 -3 26.23 6.56 0 -8 -4 3.08 3.09 0 -8 -4 4.82 3.79 0 -8 4 -2.34 3.57 0 -8 5 7.43 4.06 0 -8 -5 19.35 5.81 0 -8 -6 3.11 4.16 0 -8 6 -1.97 3.63 0 -8 7 10.10 5.01 0 -8 -7 9.48 4.74 0 -8 8 12.56 5.90 0 -8 -8 15.67 5.71 0 -7 0 -0.82 2.61 0 -7 1 170.52 12.97 0 -7 -1 180.97 12.56 0 -7 -2 77.23 8.15 0 -7 -2 93.65 10.72 0 -7 2 75.92 8.84 0 -7 3 76.83 9.42 0 -7 -3 86.54 10.60 0 -7 -3 79.69 8.31 0 -7 -4 187.38 15.21 0 -7 -4 172.38 11.92 0 -7 4 175.34 14.37 0 -7 -5 10.16 3.45 0 -7 -5 10.61 4.67 0 -7 5 14.65 5.15 0 -7 -6 67.37 7.52 0 -7 6 94.85 11.26 0 -7 -6 79.07 10.25 0 -7 -7 6.33 3.24 0 -7 7 7.00 3.66 0 -7 -7 5.21 4.23 0 -7 -8 5.13 4.03 0 -7 8 3.77 4.59 0 -7 9 32.33 7.75 0 -7 -9 25.11 6.94 0 -7 10 6.21 4.05 0 -7 -10 11.07 5.43 0 -6 0 34.05 5.35 0 -6 -1 11.13 2.99 0 -6 1 11.53 3.43 0 -6 -1 13.90 4.20 0 -6 -2 25.51 4.54 0 -6 2 28.08 5.31 0 -6 -2 34.20 6.21 0 -6 -3 72.37 8.47 0 -6 -3 62.12 6.59 0 -6 3 74.62 8.43 0 -6 -4 3.87 2.34 0 -6 -4 12.59 4.18 0 -6 4 5.47 3.05 0 -6 -5 146.12 12.29 0 -6 5 129.12 11.85 0 -6 -5 134.31 9.50 0 -6 6 56.55 8.53 0 -6 -6 61.62 8.33 0 -6 -6 61.33 6.82 0 -6 -7 8.87 4.07 0 -6 7 4.50 3.79 0 -6 -7 8.24 2.87 0 -6 8 46.65 8.42 0 -6 -8 44.59 7.79 0 -6 -8 30.04 5.26 0 -6 9 10.27 5.39 0 -6 -9 7.61 3.48 0 -6 -9 9.69 4.23 0 -6 10 12.61 4.65 0 -6 -10 22.84 5.24 0 -6 -10 18.71 5.70 0 -6 -11 12.08 5.02 0 -6 11 11.72 4.92 0 -6 -12 2.65 3.89 0 -6 12 5.24 4.39 0 -5 0 2.01 1.83 0 -5 0 -1.79 2.11 0 -5 1 158.02 10.15 0 -5 -1 163.13 11.39 0 -5 -1 155.56 9.44 0 -5 -2 52.62 6.63 0 -5 -2 56.95 5.60 0 -5 2 54.22 6.41 0 -5 3 87.45 8.34 0 -5 -3 90.46 7.14 0 -5 -3 88.23 8.65 0 -5 4 80.72 8.41 0 -5 -4 81.36 6.85 0 -5 -4 89.49 8.66 0 -5 -5 20.23 3.54 0 -5 5 20.05 4.53 0 -5 -5 26.06 5.15 0 -5 6 47.13 7.07 0 -5 -6 34.13 6.05 0 -5 -6 37.87 4.97 0 -5 -7 135.19 9.58 0 -5 7 128.61 11.89 0 -5 -7 152.31 12.05 0 -5 -8 17.13 4.31 0 -5 -8 17.43 4.33 0 -5 8 13.02 4.86 0 -5 -9 14.66 4.65 0 -5 -9 31.95 5.57 0 -5 9 19.97 5.95 0 -5 -10 6.32 3.57 0 -5 -10 13.87 4.24 0 -5 10 10.73 4.94 0 -5 -11 12.37 4.22 0 -5 11 10.17 4.94 0 -5 -11 7.29 3.86 0 -5 12 7.26 4.95 0 -5 -12 3.35 3.39 0 -5 -12 5.38 4.01 0 -5 -13 6.98 4.42 0 -5 13 3.52 4.91 0 -4 0 599.78 18.94 0 -4 0 567.07 16.47 0 -4 1 170.82 9.42 0 -4 -1 176.09 10.29 0 -4 -1 169.96 8.78 0 -4 2 205.53 10.86 0 -4 -2 205.22 11.34 0 -4 -2 220.71 9.70 0 -4 3 602.12 19.71 0 -4 -3 603.63 19.43 0 -4 -3 609.58 16.16 0 -4 -4 2.30 1.61 0 -4 -4 -1.65 2.36 0 -4 4 1.88 2.14 0 -4 -5 480.40 15.12 0 -4 -5 465.17 17.96 0 -4 5 460.34 19.11 0 -4 -6 89.13 7.00 0 -4 -6 87.00 8.03 0 -4 6 85.71 8.74 0 -4 -7 148.11 9.38 0 -4 -7 159.71 11.16 0 -4 7 140.86 11.75 0 -4 -8 91.19 7.94 0 -4 -8 103.12 9.33 0 -4 8 96.65 10.38 0 -4 -9 21.95 4.43 0 -4 9 27.42 5.86 0 -4 -9 22.93 5.16 0 -4 -10 85.19 9.26 0 -4 -10 84.62 8.71 0 -4 10 88.13 10.76 0 -4 11 22.70 6.25 0 -4 -11 18.06 4.98 0 -4 -11 11.78 4.16 0 -4 -12 13.19 4.61 0 -4 -12 15.27 5.13 0 -4 12 6.86 3.95 0 -4 13 39.50 8.96 0 -4 -13 39.41 7.16 0 -4 -13 37.17 7.09 0 -4 -14 5.05 4.08 0 -4 -14 8.67 4.61 0 -3 0 1.37 1.46 0 -3 0 0.49 1.63 0 -3 -1 815.56 16.20 0 -3 1 794.12 17.83 0 -3 -1 813.61 18.77 0 -3 -2 777.77 15.84 0 -3 -2 761.85 18.74 0 -3 2 772.89 18.70 0 -3 -3 139.28 8.35 0 -3 -3 149.31 7.15 0 -3 3 144.08 8.82 0 -3 4 272.17 12.72 0 -3 -4 253.23 9.67 0 -3 -4 264.39 11.52 0 -3 -5 32.43 4.17 0 -3 5 36.15 5.10 0 -3 -5 30.21 4.32 0 -3 -6 509.55 15.67 0 -3 -6 521.86 17.53 0 -3 6 516.40 19.61 0 -3 -7 375.62 14.26 0 -3 7 409.28 18.61 0 -3 -7 369.38 15.53 0 -3 -8 18.63 3.89 0 -3 -8 17.17 3.78 0 -3 8 16.21 4.11 0 -3 -9 56.75 6.75 0 -3 9 69.14 8.69 0 -3 -9 64.85 7.41 0 -3 -10 4.33 2.78 0 -3 -10 12.28 4.04 0 -3 10 8.49 4.03 0 -3 -11 20.76 4.87 0 -3 11 21.86 5.55 0 -3 -12 25.73 5.53 0 -3 -12 31.34 6.05 0 -3 12 32.19 7.27 0 -3 -13 1.70 2.71 0 -3 -13 7.84 4.26 0 -3 -14 31.72 6.55 0 -3 -14 41.56 8.24 0 -2 0 910.34 14.82 0 -2 0 902.83 16.08 0 -2 -1 78.68 5.09 0 -2 -1 77.04 4.10 0 -2 1 82.49 4.88 0 -2 -2 501.05 12.45 0 -2 -2 506.36 10.44 0 -2 2 508.03 13.29 0 -2 3 123.68 7.24 0 -2 -3 128.44 6.91 0 -2 -3 123.70 5.76 0 -2 4 261.55 11.39 0 -2 -4 256.07 9.02 0 -2 -4 270.49 10.32 0 -2 -5 262.88 10.12 0 -2 -5 264.94 10.96 0 -2 5 268.55 12.43 0 -2 6 57.56 6.25 0 -2 -6 49.44 4.99 0 -2 -6 40.91 4.67 0 -2 7 89.55 8.42 0 -2 -7 78.65 6.74 0 -2 -7 73.29 6.44 0 -2 -8 98.51 7.85 0 -2 -8 94.28 7.98 0 -2 8 99.10 9.02 0 -2 -9 29.71 4.96 0 -2 -9 40.37 5.50 0 -2 9 34.83 5.79 0 -2 -10 28.59 4.81 0 -2 -10 26.19 4.86 0 -2 10 28.58 5.67 0 -2 -11 36.37 6.10 0 -2 -11 35.46 5.92 0 -2 -12 34.36 6.49 0 -2 -12 31.87 6.00 0 -2 -13 34.59 6.30 0 -2 -13 37.35 6.96 0 -2 -14 9.22 5.40 0 -2 -14 3.90 3.17 0 -2 -15 13.04 5.76 0 -1 0 0.17 0.52 0 -1 1 1034.33 13.20 0 -1 -1 993.78 10.36 0 -1 -1 1024.49 12.57 0 -1 2 530.09 11.63 0 -1 -2 535.86 9.20 0 -1 -2 563.04 10.41 0 -1 -3 435.04 10.47 0 -1 3 433.44 11.79 0 -1 -3 406.63 9.59 0 -1 -4 520.83 12.69 0 -1 4 494.72 13.93 0 -1 -4 471.26 12.08 0 -1 5 12.20 2.97 0 -1 -5 8.73 2.23 0 -1 -5 5.25 1.69 0 -1 6 492.17 16.43 0 -1 -6 473.46 14.84 0 -1 -6 475.79 14.64 0 -1 -7 119.83 7.91 0 -1 -7 100.14 7.40 0 -1 7 119.40 8.81 0 -1 -8 77.18 7.03 0 -1 -8 84.62 7.24 0 -1 8 91.68 8.36 0 -1 -9 129.54 9.84 0 -1 -9 130.46 9.62 0 -1 -10 14.86 3.82 0 -1 -10 10.33 3.17 0 -1 -11 46.98 6.51 0 -1 -11 42.14 6.29 0 -1 -12 71.70 8.75 0 -1 -12 69.24 8.25 0 -1 -13 16.68 4.57 0 -1 -13 6.98 4.06 0 -1 -14 6.98 3.97 0 -1 -14 8.26 3.66 0 -1 -15 -6.34 5.01 0 0 -2 300.38 7.47 0 0 2 312.32 7.15 0 0 -2 301.82 6.43 0 0 -3 594.55 12.49 0 0 -3 586.63 11.30 0 0 3 599.19 12.03 0 0 4 827.18 16.42 0 0 -4 843.93 15.34 0 0 -4 852.90 17.18 0 0 -5 742.71 16.09 0 0 -5 784.54 18.30 0 0 -6 122.19 7.57 0 0 -6 135.86 8.75 0 0 -7 326.93 13.03 0 0 -7 326.52 14.08 0 0 -8 497.48 18.96 0 0 -8 489.70 17.18 0 0 -9 3.38 2.74 0 0 -9 1.35 2.18 0 0 -10 321.68 15.78 0 0 -10 326.49 17.60 0 0 -11 87.46 9.56 0 0 -11 70.64 7.93 0 0 -12 76.64 9.59 0 0 -12 58.19 7.32 0 0 -13 10.69 4.41 0 0 -13 18.18 5.87 0 0 -14 5.36 3.71 0 0 -14 -0.03 3.66 0 0 -15 5.39 4.06 0 1 0 1.18 0.67 0 1 -1 1015.37 12.10 0 1 1 951.00 10.80 0 1 -2 513.42 9.87 0 1 -3 469.00 10.36 0 1 -4 441.63 11.38 0 1 -5 9.35 2.31 0 1 -6 476.73 14.17 0 1 -7 145.09 8.68 0 1 -7 118.21 9.06 0 1 -8 69.15 7.64 0 1 -8 85.94 7.22 0 1 -9 105.90 8.74 0 1 -9 111.38 10.51 0 1 -10 16.23 4.61 0 1 -10 17.02 4.21 0 1 -11 58.44 8.29 0 1 -11 53.22 7.32 0 1 -12 79.20 10.42 0 1 -12 78.99 9.35 0 1 -13 15.19 4.68 0 1 -13 15.87 5.42 0 1 -14 9.99 4.26 0 1 -14 13.14 5.44 0 1 -15 4.44 4.22 0 2 -2 569.05 13.08 0 2 -3 121.66 6.51 0 2 -4 273.54 10.51 0 2 -5 290.07 11.16 0 2 -6 53.67 5.59 0 2 -7 103.10 7.69 0 2 -8 118.55 8.54 0 2 -9 45.23 6.03 0 2 -10 42.91 6.11 0 2 -10 37.32 7.04 0 2 -11 44.64 6.54 0 2 -11 45.30 7.93 0 2 -12 56.52 8.13 0 2 -12 35.03 7.67 0 2 -13 43.33 7.51 0 2 -13 44.78 8.74 0 2 -14 11.06 5.53 0 2 -14 1.61 3.84 0 2 -15 14.01 6.88 0 3 -2 740.77 17.54 0 3 -3 177.08 9.23 0 3 -4 322.31 12.69 0 3 -5 39.78 4.65 0 3 -6 547.95 18.13 0 3 -7 386.09 15.94 0 3 -8 19.84 4.31 0 3 -9 79.92 7.89 0 3 -10 6.84 3.68 0 3 -11 27.60 5.85 0 3 -11 29.45 6.26 0 3 -12 36.28 6.54 0 3 -12 23.88 6.65 0 3 -13 -5.29 4.44 0 3 -13 0.56 3.26 0 3 -14 35.06 8.60 0 3 -14 34.14 7.45 0 4 -3 569.22 18.45 0 4 -4 2.80 2.19 0 4 -5 470.70 17.94 0 4 -6 77.41 7.54 0 4 -7 147.48 10.90 0 4 -8 102.48 9.48 0 4 -9 31.76 5.76 0 4 -10 100.83 10.31 0 4 -11 11.20 3.87 0 4 -12 16.88 5.43 0 4 -12 9.01 4.65 0 4 -13 38.79 8.16 0 4 -13 46.43 8.17 0 4 -14 4.76 4.35 0 4 -14 6.06 4.37 0 5 -3 67.60 7.24 0 5 -4 93.04 8.97 0 5 -5 21.85 4.93 0 5 -6 23.29 5.18 0 5 -7 145.92 11.72 0 5 -8 9.34 3.24 0 5 -9 17.72 5.24 0 5 -10 8.33 4.31 0 5 -11 13.36 5.13 0 5 -12 -2.37 3.88 0 5 -13 10.51 5.36 0 5 -13 2.32 4.79 0 6 -2 33.88 5.69 0 6 -3 80.31 9.10 0 6 -4 7.69 3.75 0 6 -5 156.79 12.86 0 6 -6 82.16 9.66 0 6 -7 19.50 5.32 0 6 -8 53.61 7.96 0 6 -9 2.29 3.19 0 6 -10 16.33 5.43 0 6 -11 17.38 6.17 0 6 -12 16.46 6.48 0 7 -2 100.86 10.60 0 7 -3 85.59 10.18 0 7 -4 193.17 15.43 0 7 -5 8.42 3.70 0 7 -6 90.09 10.92 0 7 -7 11.02 4.81 0 7 -8 3.07 3.25 0 7 -9 22.50 6.19 0 7 -10 7.28 4.57 0 8 -1 1.07 2.92 0 8 -2 67.79 9.96 0 8 -3 36.15 7.41 0 8 -4 -1.50 3.64 0 8 -5 21.17 6.51 0 8 -6 6.65 5.11 0 8 -7 16.08 6.35 0 8 -8 6.18 4.83 0 9 0 -1.75 4.27 0 9 -1 6.98 4.72 0 9 -2 2.24 3.62 0 9 -3 0.29 4.11 0 9 -4 -2.53 4.65 1 -9 -4 9.22 4.47 -1 -9 4 7.22 4.72 1 -9 -3 0.74 3.25 -1 -9 3 1.18 3.78 -1 -9 2 11.70 4.57 1 -9 -2 11.56 4.72 1 -9 -1 -1.74 3.73 -1 -9 1 1.60 3.02 1 -9 0 4.90 3.12 1 -9 1 -2.76 3.80 1 -9 2 -1.89 3.78 -1 -9 -2 -1.13 3.89 1 -9 3 -4.06 4.49 -1 -9 -3 -0.88 3.91 1 -9 4 -5.26 5.10 -1 -9 -4 -1.37 4.15 1 -8 -8 17.68 6.32 -1 -8 8 13.00 5.33 -1 -8 7 5.99 4.16 1 -8 -7 1.15 3.02 1 -8 -7 8.41 4.86 1 -8 -6 16.09 5.91 -1 -8 6 19.20 6.14 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29.02 8.00 -7 3 -7 9.63 4.75 -7 3 -8 19.49 7.57 -7 3 -9 1.55 4.93 7 4 -10 10.68 4.51 7 4 -9 28.13 7.08 7 4 -8 -5.25 4.39 7 4 -7 40.18 7.02 7 4 -6 26.44 6.12 7 4 -5 6.97 3.91 -7 4 5 5.45 2.98 -7 4 4 28.09 5.73 7 4 -4 24.51 4.70 7 4 -3 84.76 8.05 -7 4 3 82.28 9.28 -7 4 2 11.71 4.26 -7 4 1 47.48 7.46 -7 4 0 2.74 3.77 -7 4 -1 61.49 8.97 -7 4 -2 56.87 8.99 -7 4 -3 11.32 5.23 -7 4 -4 30.13 7.80 -7 4 -5 0.52 4.27 -7 4 -6 14.71 6.40 -7 4 -7 14.22 6.08 -7 4 -8 10.97 5.54 7 5 -8 30.69 6.47 7 5 -7 11.03 5.17 7 5 -6 27.60 6.16 7 5 -5 27.18 5.89 -7 5 5 24.91 5.79 -7 5 4 3.34 3.73 -7 5 3 17.70 5.39 -7 5 2 13.19 5.03 -7 5 1 80.34 10.87 -7 5 0 58.77 9.70 -7 5 -1 9.11 5.10 -7 5 -2 51.70 9.21 -7 5 -3 6.85 4.86 -7 5 -4 8.32 5.34 -7 5 -5 5.57 4.76 -7 5 -6 9.89 6.43 -7 5 -7 -1.20 5.04 -7 6 5 3.15 4.19 -7 6 4 20.01 5.81 -7 6 3 10.79 4.98 -7 6 2 23.02 6.50 -7 6 1 41.41 8.47 -7 6 0 15.54 6.09 -7 6 -1 27.02 7.72 -7 6 -2 17.07 6.58 -7 6 -3 12.65 6.12 -7 6 -4 10.08 4.57 8 -5 -6 13.93 6.27 8 -5 -5 12.70 5.02 8 -5 -4 5.38 4.14 -8 -5 4 6.61 3.79 8 -5 -3 49.63 9.62 -8 -5 3 41.40 7.33 -8 -5 2 -1.10 3.21 8 -5 -2 3.83 4.80 8 -5 -1 53.44 9.93 -8 -5 1 57.61 8.83 8 -5 0 13.69 5.80 -8 -5 0 8.49 4.37 8 -5 1 1.33 3.70 -8 -5 -1 5.46 4.44 8 -5 2 -8.69 5.81 -8 -5 -2 3.85 3.92 8 -5 3 6.22 4.19 -8 -5 -3 4.61 4.19 8 -5 4 3.17 4.96 -8 -5 -4 -2.01 4.30 8 -4 -8 5.23 5.60 8 -4 -7 2.78 4.45 8 -4 -6 1.25 4.04 8 -4 -5 -0.37 3.65 8 -4 -4 32.90 7.41 -8 -4 4 40.43 6.32 8 -4 -3 0.77 4.58 -8 -4 3 5.75 3.89 8 -4 -2 29.62 7.64 -8 -4 2 26.33 5.72 8 -4 -1 15.32 6.02 -8 -4 1 8.25 3.54 8 -4 0 75.03 10.90 -8 -4 0 69.78 9.86 8 -4 1 7.02 4.48 -8 -4 -1 20.49 5.85 8 -4 2 -1.92 4.47 -8 -4 -2 -4.81 4.34 -8 -4 -3 5.09 3.67 8 -4 3 2.43 3.85 -8 -4 -4 -0.69 3.40 8 -4 4 11.64 5.95 -8 -4 -5 1.90 3.88 8 -4 5 4.75 4.25 -8 -4 -6 16.28 6.46 8 -4 6 10.21 5.07 8 -3 -9 15.91 7.46 8 -3 -8 17.89 6.38 8 -3 -7 3.49 4.12 8 -3 -6 32.70 7.33 8 -3 -5 8.24 4.80 8 -3 -4 5.93 4.44 -8 -3 4 5.80 3.02 8 -3 -3 42.97 8.16 -8 -3 3 46.34 6.52 8 -3 -2 -0.03 4.92 -8 -3 2 4.33 2.83 -8 -3 1 62.08 8.32 8 -3 -1 71.45 10.41 -8 -3 0 43.71 7.48 8 -3 0 58.08 9.16 -8 -3 -1 23.90 5.93 8 -3 1 22.90 6.29 -8 -3 -2 25.61 6.29 8 -3 2 32.10 7.15 -8 -3 -3 14.23 5.17 8 -3 3 9.50 4.60 -8 -3 -4 9.80 4.98 8 -3 4 8.02 4.83 -8 -3 -5 7.74 4.81 8 -3 5 8.32 4.57 -8 -3 -6 3.82 4.70 8 -3 6 6.47 4.99 -8 -3 -7 2.73 4.38 8 -3 7 2.38 3.94 8 -2 -10 23.73 7.57 8 -2 -9 14.83 6.53 8 -2 -8 19.32 6.78 8 -2 -7 137.74 14.93 8 -2 -6 6.25 4.10 8 -2 -5 75.06 10.67 8 -2 -4 78.19 10.59 -8 -2 4 75.81 7.38 8 -2 -3 16.16 5.14 -8 -2 3 17.50 4.35 -8 -2 2 43.76 6.62 8 -2 -2 45.27 7.64 -8 -2 1 3.92 2.92 8 -2 -1 -2.74 3.60 -8 -2 0 49.50 7.53 8 -2 0 51.42 8.52 -8 -2 -1 48.73 8.13 8 -2 1 44.77 7.81 -8 -2 -2 1.71 3.21 8 -2 2 -0.21 3.64 -8 -2 -3 25.17 6.39 8 -2 3 15.20 4.63 -8 -2 -4 -1.82 3.54 8 -2 4 3.60 3.85 -8 -2 -5 40.14 8.89 8 -2 5 28.47 6.57 -8 -2 -6 21.05 7.44 8 -2 6 11.86 4.87 -8 -2 -7 0.81 4.43 8 -2 7 1.69 4.24 -8 -2 -8 17.30 7.79 8 -2 8 -1.37 3.72 8 -1 -10 6.12 5.47 8 -1 -9 16.53 5.65 8 -1 -8 48.09 8.97 8 -1 -7 18.57 5.44 8 -1 -6 55.97 9.07 8 -1 -5 27.91 6.74 8 -1 -4 14.51 5.12 -8 -1 3 4.09 2.84 8 -1 -3 13.21 4.93 -8 -1 2 -0.89 2.52 8 -1 -2 1.88 2.67 -8 -1 1 29.55 5.72 8 -1 -1 27.88 5.64 8 -1 0 20.12 5.73 -8 -1 0 17.71 5.46 -8 -1 -1 8.25 3.33 8 -1 1 2.30 2.34 -8 -1 -2 46.46 8.06 8 -1 2 44.97 7.47 -8 -1 -3 -3.84 5.96 8 -1 3 7.87 3.56 -8 -1 -4 -4.31 6.65 8 -1 4 4.34 3.07 -8 -1 -5 2.74 4.28 8 -1 5 11.71 4.46 -8 -1 -6 -9.51 7.24 8 -1 6 1.07 2.67 -8 -1 -7 -7.01 7.24 8 -1 7 5.16 3.79 -8 -1 -8 -3.41 6.35 8 -1 8 1.36 3.17 8 0 -10 22.27 7.35 8 0 -9 11.53 4.98 8 0 -8 11.40 5.18 8 0 -7 57.93 9.58 8 0 -6 -0.24 3.58 8 0 -5 16.35 5.32 8 0 -4 11.36 4.89 -8 0 3 7.06 3.02 8 0 -3 14.89 5.15 -8 0 2 62.16 7.30 8 0 -2 73.08 9.50 -8 0 1 -6.71 5.05 8 0 -1 -1.12 2.58 8 0 0 -1.27 3.07 -8 0 0 -0.79 4.20 -8 0 -1 40.13 7.78 8 0 1 42.72 6.80 -8 0 -2 15.78 5.21 8 0 2 20.74 4.86 -8 0 -3 35.38 7.48 8 0 3 30.76 5.80 -8 0 -4 30.78 7.96 8 0 4 28.31 5.71 -8 0 -5 1.72 5.28 8 0 5 2.49 2.81 -8 0 -6 33.15 9.07 8 0 6 24.21 5.06 -8 0 -7 -1.87 6.10 -8 0 -8 8.13 6.25 8 1 -10 6.40 4.62 8 1 -9 21.33 6.72 8 1 -8 48.51 8.98 8 1 -7 18.40 5.47 8 1 -6 61.64 8.94 8 1 -5 36.94 7.16 8 1 -4 21.80 5.46 -8 1 3 6.72 3.62 8 1 -3 6.63 4.08 -8 1 2 7.02 3.96 8 1 -2 1.50 2.79 -8 1 1 33.58 6.88 8 1 -1 26.53 5.15 8 1 0 6.90 2.27 -8 1 0 18.83 6.14 -8 1 -1 11.55 6.17 8 1 1 -0.23 2.04 -8 1 -2 66.18 10.20 8 1 2 46.33 6.34 -8 1 -3 11.07 5.53 8 1 3 10.08 3.21 -8 1 -4 16.29 6.40 -8 1 -5 27.58 8.43 -8 1 -6 0.92 5.52 -8 1 -7 10.77 7.28 -8 1 -8 0.08 5.08 8 2 -10 26.04 6.95 8 2 -9 15.13 5.71 8 2 -8 20.32 5.68 8 2 -7 122.01 12.72 8 2 -6 1.29 2.96 8 2 -5 75.29 9.69 8 2 -4 66.75 8.67 -8 2 4 70.88 8.38 -8 2 3 27.65 6.28 8 2 -3 24.09 5.78 -8 2 2 58.47 8.39 8 2 -2 54.53 7.32 -8 2 1 8.34 5.21 8 2 -1 6.20 3.03 8 2 0 41.74 5.42 -8 2 0 53.36 9.16 -8 2 -1 32.35 7.38 -8 2 -2 3.13 4.35 -8 2 -3 32.88 8.13 -8 2 -4 12.29 7.16 -8 2 -5 53.12 10.93 -8 2 -6 48.00 11.25 -8 2 -7 18.44 8.88 -8 2 -8 14.26 8.40 8 3 -9 7.05 4.01 8 3 -8 9.63 5.07 8 3 -7 2.33 3.32 8 3 -6 34.30 6.73 8 3 -5 9.37 4.10 -8 3 4 5.95 3.66 8 3 -4 1.36 2.71 -8 3 3 38.84 6.58 8 3 -3 39.81 6.32 -8 3 2 4.30 3.81 8 3 -2 4.51 3.01 -8 3 1 49.83 8.30 -8 3 0 55.83 8.74 -8 3 -1 34.47 7.84 -8 3 -2 28.05 7.21 -8 3 -3 17.14 5.73 -8 3 -4 7.67 4.92 -8 3 -5 17.80 7.31 -8 3 -6 2.07 4.72 -8 3 -7 5.08 5.07 8 4 -8 1.00 3.83 8 4 -7 7.09 4.35 8 4 -6 3.58 3.32 8 4 -5 4.58 3.15 -8 4 4 38.36 6.98 -8 4 3 9.62 4.46 -8 4 2 24.04 5.76 -8 4 1 15.15 5.73 -8 4 0 78.54 10.64 -8 4 -1 25.76 6.80 -8 4 -2 4.67 5.57 -8 4 -3 9.65 5.86 -8 4 -4 16.73 6.89 -8 4 -5 -4.25 4.73 -8 4 -6 17.81 7.85 -8 5 4 0.13 3.91 -8 5 3 44.27 7.84 -8 5 2 -7.01 5.28 -8 5 1 50.87 8.83 -8 5 0 12.21 5.71 -8 5 -1 2.76 4.08 -8 5 -2 6.60 5.60 -8 5 -3 6.06 5.51 -8 5 -4 2.20 4.78 9 -4 -4 -4.77 4.76 9 -4 -3 7.90 6.35 -9 -4 2 3.84 3.28 9 -4 -2 14.08 5.86 9 -4 -1 3.65 3.67 -9 -4 1 1.78 3.45 9 -4 0 8.59 6.27 -9 -4 0 10.89 5.08 9 -4 1 -2.17 4.11 -9 -4 -1 5.00 4.26 9 -4 2 -4.93 5.36 -9 -4 -2 -3.91 4.64 9 -3 -6 6.38 5.47 9 -3 -5 -0.51 4.27 9 -3 -4 36.16 8.55 9 -3 -3 7.68 3.91 9 -3 -2 15.72 6.59 -9 -3 2 8.27 4.50 9 -3 -1 17.53 6.26 -9 -3 1 5.81 3.46 -9 -3 0 1.33 3.07 9 -3 0 3.06 4.64 -9 -3 -1 6.46 4.17 9 -3 1 16.77 5.86 -9 -3 -2 14.04 5.27 9 -3 2 10.94 5.20 -9 -3 -3 4.72 3.93 9 -3 3 -7.05 5.62 -9 -3 -4 8.73 6.13 9 -3 4 6.46 4.92 9 -2 -8 33.25 8.79 9 -2 -7 15.28 7.09 9 -2 -6 19.43 6.94 9 -2 -5 52.73 9.65 9 -2 -4 5.91 4.80 9 -2 -3 11.46 4.57 -9 -2 2 7.23 3.87 9 -2 -2 -0.46 4.51 9 -2 -1 30.20 7.99 -9 -2 1 24.81 5.64 -9 -2 0 42.83 7.61 9 -2 0 43.71 8.12 -9 -2 -1 5.18 3.44 9 -2 1 8.39 4.29 -9 -2 -2 16.84 5.49 9 -2 2 13.65 5.18 -9 -2 -3 14.67 5.88 9 -2 3 12.47 4.71 -9 -2 -4 0.47 3.63 9 -2 4 1.13 3.56 -9 -2 -5 14.78 6.67 9 -2 5 7.66 3.84 9 -1 -8 10.24 5.76 9 -1 -7 49.21 9.70 9 -1 -6 39.28 8.54 9 -1 -5 9.15 5.47 9 -1 -4 15.41 5.73 9 -1 -3 7.38 4.55 -9 -1 2 25.15 5.52 9 -1 -2 17.92 5.32 -9 -1 1 82.35 9.97 9 -1 -1 95.15 11.43 -9 -1 0 15.91 5.57 9 -1 0 13.02 4.74 -9 -1 -1 36.08 7.84 9 -1 1 24.34 6.28 -9 -1 -2 14.28 5.71 9 -1 2 3.26 3.83 -9 -1 -3 17.38 6.77 9 -1 3 12.22 4.70 -9 -1 -4 11.05 5.98 9 -1 4 16.18 5.28 -9 -1 -5 14.58 6.05 9 -1 5 4.80 3.85 -9 -1 -6 9.82 5.81 9 0 -8 24.53 7.16 9 0 -7 6.25 3.82 9 0 -6 16.17 6.20 9 0 -5 10.28 5.50 9 0 -4 8.91 5.05 9 0 -3 -3.16 4.00 -9 0 2 20.10 4.73 9 0 -2 20.46 5.72 9 0 -1 5.28 3.66 -9 0 1 -5.98 5.39 -9 0 0 7.53 3.65 9 0 0 22.51 6.11 -9 0 -1 -7.08 5.90 9 0 1 -0.83 2.79 -9 0 -2 2.58 3.74 9 0 2 1.11 2.75 -9 0 -3 9.32 4.74 9 0 3 15.33 4.77 -9 0 -4 -5.23 6.63 -9 0 -5 -7.14 7.36 -9 0 -6 -14.06 7.35 9 1 -8 3.32 5.32 9 1 -7 48.78 8.95 9 1 -6 30.98 7.18 9 1 -5 3.07 3.46 9 1 -4 17.78 5.55 9 1 -3 9.10 4.14 -9 1 2 14.41 4.65 9 1 -2 24.38 5.58 -9 1 1 87.22 11.25 9 1 -1 84.69 9.53 -9 1 0 17.80 5.61 9 1 0 19.34 5.21 -9 1 -1 25.22 7.45 9 1 1 22.19 4.77 -9 1 -2 11.00 6.51 -9 1 -3 16.23 6.53 -9 1 -4 19.35 8.09 -9 1 -5 10.10 6.83 -9 1 -6 13.08 7.95 9 2 -8 25.09 7.21 9 2 -7 18.47 6.42 9 2 -6 11.13 4.67 9 2 -5 59.07 8.70 9 2 -4 13.54 5.15 9 2 -3 20.19 5.52 -9 2 2 14.40 5.17 9 2 -2 5.19 2.92 -9 2 1 26.35 7.28 -9 2 0 49.36 9.33 -9 2 -1 11.97 6.65 -9 2 -2 26.62 8.24 -9 2 -3 23.37 7.62 -9 2 -4 5.66 6.91 -9 2 -5 25.77 9.01 9 3 -6 23.30 6.43 9 3 -5 0.88 3.39 -9 3 2 5.99 4.89 -9 3 1 6.26 4.54 -9 3 0 -1.94 4.39 -9 3 -1 -0.80 5.00 -9 3 -2 7.39 5.29 -9 3 -3 0.44 5.15 -9 3 -4 11.64 7.85 -9 4 2 18.40 6.51 -9 4 1 2.99 4.83 -9 4 0 9.81 5.95 -9 4 -1 -3.45 4.69 -9 4 -2 3.06 5.55 10 -2 -2 2.09 4.51 -10 -2 1 11.85 4.96 10 -2 -1 23.48 7.00 10 -1 -4 18.62 6.07 10 -1 -3 -4.35 5.09 10 -1 -2 12.78 4.93 -10 -1 1 10.31 5.00 10 -1 -1 7.43 5.35 -10 -1 0 6.50 4.57 10 -1 0 11.71 5.27 -10 -1 -1 18.59 7.10 10 -1 1 10.23 5.48 10 0 -4 1.49 4.17 10 0 -3 4.57 3.64 10 0 -2 2.11 3.67 10 0 -1 25.18 6.63 -10 0 1 25.30 6.80 -10 0 0 47.81 9.15 10 0 0 46.67 8.55 -10 0 -1 -11.42 7.49 -10 0 -2 -4.56 7.87 10 1 -4 14.68 5.27 10 1 -3 3.08 3.65 10 1 -2 11.04 4.28 -10 1 1 0.98 4.24 -10 1 0 -4.93 6.21 -10 1 -1 11.11 5.54 -10 2 1 21.43 7.56 0 0 0 0.00 0.00 TITL x1357a in P2(1) REM P2(1) (#4 in standard setting) CELL 0.71073 8.516715 7.869664 13.161678 90.0000 94.8902 90.0000 ZERR 10.00 0.000436 0.000354 0.000674 0.0000 0.0048 0.0000 LATT -1 SYMM -x, y+1/2,-z SFAC C H N O Cl Zn UNIT 10.00 10.00 10.00 10.00 10.00 10.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 28598 _shelx_res_file ; TITL x1357a_a.res in P2(1) x1357a.res created by SHELXL-2018/1 at 08:32:27 on 10-Dec-2021 REM Old TITL x1357a in P2(1) REM SHELXT solution in P2(1) REM R1 0.104, Rweak 0.033, Alpha 0.005, Orientation as input REM Flack x = 0.009 ( 0.014 ) from Parsons' quotients REM Formula found by SHELXT: C18 N2 O2 Cl2 Zn CELL 0.71073 8.5167 7.8697 13.1617 90 94.89 90 ZERR 2 0.0004 0.0004 0.0007 0 0.005 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H Cl N O Zn UNIT 36 28 4 4 4 2 L.S. 10 PLAN 1 SIZE 0.1 0.1 0.03 CONF BOND $H list 4 MORE -1 fmap 2 acta REM REM REM WGHT 0.018300 FVAR 0.52809 ZN1 6 0.608315 0.408780 0.693248 11.00000 0.04945 0.04510 = 0.05185 0.00235 0.01677 -0.00130 CL1 3 0.813092 0.525996 0.781849 11.00000 0.06561 0.06778 = 0.08119 -0.00531 0.00337 -0.01730 CL2 3 0.572409 0.132243 0.710117 11.00000 0.07105 0.04205 = 0.08753 0.00539 0.00869 -0.00339 O1 5 0.608655 0.443519 0.545894 11.00000 0.06606 0.08320 = 0.05222 0.00625 0.02522 -0.03258 O2 5 0.415158 0.539265 0.718388 11.00000 0.05920 0.06328 = 0.04273 -0.00987 0.01715 0.01091 N1 4 0.691920 0.570228 0.506764 11.00000 0.04496 0.05736 = 0.03965 0.00186 0.00636 -0.00421 N2 4 0.392719 0.616258 0.806674 11.00000 0.04242 0.05012 = 0.04582 -0.00277 0.00396 0.00729 C1 1 0.793806 0.525413 0.434211 11.00000 0.04134 0.04652 = 0.03704 0.00968 0.00045 -0.00281 C2 1 0.806072 0.356166 0.404468 11.00000 0.05250 0.05576 = 0.04810 0.00317 0.00474 -0.00842 AFIX 43 H2 2 0.745778 0.272501 0.432433 11.00000 -1.20000 AFIX 0 C3 1 0.908573 0.315028 0.333245 11.00000 0.07053 0.06384 = 0.06033 -0.00250 0.01225 0.00500 AFIX 43 H3 2 0.916168 0.203042 0.311636 11.00000 -1.20000 AFIX 0 C4 1 1.001070 0.439800 0.293245 11.00000 0.06469 0.09733 = 0.05301 0.00759 0.01611 0.01224 AFIX 43 H4 2 1.072298 0.409606 0.246598 11.00000 -1.20000 AFIX 0 C5 1 0.989126 0.604086 0.321044 11.00000 0.04704 0.07791 = 0.06140 0.02717 0.01810 -0.00561 AFIX 43 H5 2 1.051065 0.685676 0.292553 11.00000 -1.20000 AFIX 0 C6 1 0.883457 0.653821 0.393061 11.00000 0.04415 0.05194 = 0.04456 0.00984 0.00399 -0.00774 C7 1 0.862348 0.823357 0.424332 11.00000 0.05842 0.04325 = 0.06248 0.01871 -0.01292 -0.01169 AFIX 43 H7 2 0.920737 0.910057 0.397750 11.00000 -1.20000 AFIX 0 C8 1 0.757722 0.860063 0.492674 11.00000 0.07586 0.04202 = 0.06779 0.00125 -0.00864 0.00598 AFIX 43 H8 2 0.742052 0.972081 0.511924 11.00000 -1.20000 AFIX 0 C9 1 0.673349 0.729285 0.534213 11.00000 0.05888 0.06474 = 0.04640 -0.00417 0.00968 0.01290 AFIX 43 H9 2 0.602718 0.754824 0.582143 11.00000 -1.20000 AFIX 0 C10 1 0.311281 0.530716 0.877665 11.00000 0.03868 0.04349 = 0.05018 0.00842 0.00364 0.00898 C11 1 0.265354 0.362094 0.859470 11.00000 0.05528 0.06130 = 0.06204 -0.00369 0.01095 -0.00289 AFIX 43 H11 2 0.289239 0.306487 0.800371 11.00000 -1.20000 AFIX 0 C12 1 0.184581 0.280992 0.930554 11.00000 0.07637 0.05623 = 0.08650 0.00183 0.01525 -0.00740 AFIX 43 H12 2 0.154890 0.168062 0.920740 11.00000 -1.20000 AFIX 0 C13 1 0.145756 0.368573 1.019451 11.00000 0.07334 0.09676 = 0.07481 0.02154 0.02107 -0.00387 AFIX 43 H13 2 0.089040 0.312853 1.066778 11.00000 -1.20000 AFIX 0 C14 1 0.189915 0.530867 1.036040 11.00000 0.06245 0.08477 = 0.05982 0.00119 0.01213 0.00425 AFIX 43 H14 2 0.163818 0.585631 1.094912 11.00000 -1.20000 AFIX 0 C15 1 0.274546 0.618708 0.966101 11.00000 0.04663 0.05934 = 0.04630 0.00217 0.00369 0.00767 C16 1 0.324478 0.789872 0.980258 11.00000 0.06566 0.06532 = 0.06312 -0.02112 0.00089 0.01037 AFIX 43 H16 2 0.300458 0.850485 1.037580 11.00000 -1.20000 AFIX 0 C17 1 0.408142 0.863676 0.908425 11.00000 0.06964 0.05340 = 0.07762 -0.01105 0.00096 -0.00442 AFIX 43 H17 2 0.443132 0.975085 0.917171 11.00000 -1.20000 AFIX 0 C18 1 0.441129 0.774487 0.823139 11.00000 0.07160 0.03852 = 0.07311 -0.00425 0.01163 -0.00535 AFIX 43 H18 2 0.499384 0.826957 0.775384 11.00000 -1.20000 AFIX 0 HKLF 4 REM x1357a_a.res in P2(1) REM R1 = 0.0440 for 2456 Fo > 4sig(Fo) and 0.0693 for all 3169 data REM 226 parameters refined using 1 restraints END WGHT 0.0183 0.0000 REM Highest difference peak 0.422, deepest hole -0.351, 1-sigma level 0.055 Q1 1 0.1855 0.4070 0.9225 11.00000 0.05 0.42 ; _shelx_res_checksum 77023 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -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 0.60832(9) 0.40878(9) 0.69325(6) 0.0481(2) Uani d 1 . . Cl Cl1 0.8131(2) 0.5260(3) 0.78185(18) 0.0717(6) Uani d 1 . . Cl Cl2 0.5724(2) 0.1322(2) 0.71012(17) 0.0668(6) Uani d 1 . . O O1 0.6087(5) 0.4435(7) 0.5459(4) 0.0660(17) Uani d 1 . . O O2 0.4152(6) 0.5393(6) 0.7184(4) 0.0543(13) Uani d 1 . . N N1 0.6919(7) 0.5702(8) 0.5068(4) 0.0472(15) Uani d 1 . . N N2 0.3927(6) 0.6163(7) 0.8067(4) 0.0461(14) Uani d 1 . . C C1 0.7938(8) 0.5254(9) 0.4342(5) 0.0418(17) Uani d 1 . . C C2 0.8061(9) 0.3562(9) 0.4045(6) 0.052(2) Uani d 1 . . H H2 0.745778 0.272501 0.432433 0.063 Uiso calc 1 . . C C3 0.9086(10) 0.3150(11) 0.3332(6) 0.065(2) Uani d 1 . . H H3 0.916168 0.203042 0.311636 0.077 Uiso calc 1 . . C C4 1.0011(10) 0.4398(14) 0.2932(6) 0.071(3) Uani d 1 . . H H4 1.072298 0.409606 0.246598 0.085 Uiso calc 1 . . C C5 0.9891(9) 0.6041(11) 0.3210(6) 0.061(2) Uani d 1 . . H H5 1.051065 0.685676 0.292553 0.074 Uiso calc 1 . . C C6 0.8835(8) 0.6538(9) 0.3931(5) 0.0469(18) Uani d 1 . . C C7 0.8623(9) 0.8234(8) 0.4243(6) 0.056(2) Uani d 1 . . H H7 0.920737 0.910057 0.397750 0.067 Uiso calc 1 . . C C8 0.7577(10) 0.8601(9) 0.4927(6) 0.063(2) Uani d 1 . . H H8 0.742052 0.972081 0.511924 0.075 Uiso calc 1 . . C C9 0.6733(9) 0.7293(10) 0.5342(6) 0.056(2) Uani d 1 . . H H9 0.602718 0.754824 0.582143 0.068 Uiso calc 1 . . C C10 0.3113(8) 0.5307(9) 0.8777(6) 0.0441(18) Uani d 1 . . C C11 0.2654(9) 0.3621(9) 0.8595(6) 0.059(2) Uani d 1 . . H H11 0.289239 0.306487 0.800371 0.071 Uiso calc 1 . . C C12 0.1846(10) 0.2810(12) 0.9306(7) 0.073(2) Uani d 1 . . H H12 0.154890 0.168062 0.920740 0.087 Uiso calc 1 . . C C13 0.1458(11) 0.3686(13) 1.0195(7) 0.081(3) Uani d 1 . . H H13 0.089040 0.312853 1.066778 0.097 Uiso calc 1 . . C C14 0.1899(10) 0.5309(12) 1.0360(7) 0.069(3) Uani d 1 . . H H14 0.163818 0.585631 1.094912 0.082 Uiso calc 1 . . C C15 0.2745(8) 0.6187(10) 0.9661(5) 0.0508(19) Uani d 1 . . C C16 0.3245(9) 0.7899(11) 0.9803(6) 0.065(2) Uani d 1 . . H H16 0.300458 0.850485 1.037580 0.078 Uiso calc 1 . . C C17 0.4081(9) 0.8637(10) 0.9084(6) 0.067(2) Uani d 1 . . H H17 0.443132 0.975085 0.917171 0.081 Uiso calc 1 . . C C18 0.4411(9) 0.7745(11) 0.8231(6) 0.061(2) Uani d 1 . . H H18 0.499384 0.826957 0.775384 0.073 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 0.0494(4) 0.0451(5) 0.0519(5) -0.0013(5) 0.0168(4) 0.0023(5) Cl1 0.0656(13) 0.0678(14) 0.0812(16) -0.0173(11) 0.0034(12) -0.0053(12) Cl2 0.0710(14) 0.0421(11) 0.0875(16) -0.0034(10) 0.0087(12) 0.0054(10) O1 0.066(3) 0.083(5) 0.052(3) -0.033(3) 0.025(3) 0.006(3) O2 0.059(3) 0.063(3) 0.043(3) 0.011(3) 0.017(3) -0.010(3) N1 0.045(3) 0.057(4) 0.040(4) -0.004(3) 0.006(3) 0.002(3) N2 0.042(3) 0.050(4) 0.046(4) 0.007(3) 0.004(3) -0.003(3) C1 0.041(4) 0.047(4) 0.037(4) -0.003(4) 0.000(3) 0.010(4) C2 0.052(5) 0.056(5) 0.048(5) -0.008(4) 0.005(4) 0.003(3) C3 0.071(6) 0.064(6) 0.060(5) 0.005(5) 0.012(5) -0.003(4) C4 0.065(5) 0.097(8) 0.053(5) 0.012(6) 0.016(4) 0.008(6) C5 0.047(5) 0.078(6) 0.061(6) -0.006(5) 0.018(4) 0.027(5) C6 0.044(4) 0.052(5) 0.045(4) -0.008(4) 0.004(4) 0.010(4) C7 0.058(5) 0.043(5) 0.062(5) -0.012(4) -0.013(4) 0.019(4) C8 0.076(6) 0.042(5) 0.068(5) 0.006(4) -0.009(5) 0.001(4) C9 0.059(5) 0.065(6) 0.046(4) 0.013(4) 0.010(4) -0.004(4) C10 0.039(4) 0.043(4) 0.050(5) 0.009(4) 0.004(4) 0.008(4) C11 0.055(5) 0.061(6) 0.062(5) -0.003(4) 0.011(4) -0.004(4) C12 0.076(6) 0.056(5) 0.086(7) -0.007(5) 0.015(6) 0.002(5) C13 0.073(6) 0.097(10) 0.075(6) -0.004(6) 0.021(5) 0.022(6) C14 0.062(6) 0.085(7) 0.060(6) 0.004(5) 0.012(5) 0.001(5) C15 0.047(4) 0.059(5) 0.046(5) 0.008(4) 0.004(4) 0.002(4) C16 0.066(6) 0.065(6) 0.063(5) 0.010(5) 0.001(5) -0.021(5) C17 0.070(6) 0.053(6) 0.078(6) -0.004(4) 0.001(5) -0.011(4) C18 0.072(6) 0.039(4) 0.073(6) -0.005(4) 0.012(5) -0.004(5) 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 Cl2 Zn1 Cl1 . . 117.80(9) ? O1 Zn1 Cl1 . . 113.30(15) ? O1 Zn1 Cl2 . . 104.40(18) ? O1 Zn1 O2 . . 99.4(2) ? O2 Zn1 Cl1 . . 108.81(16) ? O2 Zn1 Cl2 . . 111.57(16) ? N1 O1 Zn1 . . 121.7(4) ? N2 O2 Zn1 . . 124.0(4) ? O1 N1 C1 . . 117.0(6) ? C9 N1 O1 . . 121.2(6) ? C9 N1 C1 . . 121.8(6) ? O2 N2 C10 . . 118.8(6) ? C18 N2 O2 . . 120.2(6) ? C18 N2 C10 . . 120.9(6) ? N1 C1 C2 . . 120.1(7) ? N1 C1 C6 . . 118.3(7) ? C2 C1 C6 . . 121.6(7) ? C1 C2 H2 . . 120.5 ? C3 C2 C1 . . 118.9(7) ? C3 C2 H2 . . 120.5 ? C2 C3 H3 . . 119.8 ? C2 C3 C4 . . 120.4(8) ? C4 C3 H3 . . 119.8 ? C3 C4 H4 . . 119.5 ? C5 C4 C3 . . 121.0(8) ? C5 C4 H4 . . 119.5 ? C4 C5 H5 . . 119.6 ? C4 C5 C6 . . 120.9(8) ? C6 C5 H5 . . 119.6 ? C1 C6 C5 . . 117.2(7) ? C1 C6 C7 . . 118.8(7) ? C7 C6 C5 . . 124.0(7) ? C6 C7 H7 . . 119.9 ? C8 C7 C6 . . 120.3(7) ? C8 C7 H7 . . 119.9 ? C7 C8 H8 . . 120.2 ? C7 C8 C9 . . 119.7(7) ? C9 C8 H8 . . 120.2 ? N1 C9 C8 . . 121.1(7) ? N1 C9 H9 . . 119.4 ? C8 C9 H9 . . 119.4 ? N2 C10 C11 . . 119.6(7) ? N2 C10 C15 . . 118.5(7) ? C11 C10 C15 . . 121.9(7) ? C10 C11 H11 . . 120.8 ? C12 C11 C10 . . 118.4(8) ? C12 C11 H11 . . 120.8 ? C11 C12 H12 . . 119.9 ? C11 C12 C13 . . 120.2(9) ? C13 C12 H12 . . 119.9 ? C12 C13 H13 . . 119.6 ? C14 C13 C12 . . 120.9(9) ? C14 C13 H13 . . 119.6 ? C13 C14 H14 . . 119.5 ? C13 C14 C15 . . 121.0(9) ? C15 C14 H14 . . 119.5 ? C10 C15 C16 . . 119.2(7) ? C14 C15 C10 . . 117.6(8) ? C14 C15 C16 . . 123.2(8) ? C15 C16 H16 . . 120.6 ? C17 C16 C15 . . 118.8(7) ? C17 C16 H16 . . 120.6 ? C16 C17 H17 . . 119.8 ? C16 C17 C18 . . 120.3(8) ? C18 C17 H17 . . 119.8 ? N2 C18 C17 . . 122.1(8) ? N2 C18 H18 . . 118.9 ? C17 C18 H18 . . 118.9 ? 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 . 2.215(2) y Zn1 Cl2 . 2.211(2) ? Zn1 O1 . 1.959(5) ? Zn1 O2 . 1.991(4) ? O1 N1 . 1.351(7) ? O2 N2 . 1.339(6) ? N1 C1 . 1.389(8) ? N1 C9 . 1.316(9) ? N2 C10 . 1.385(8) ? N2 C18 . 1.324(9) ? C1 C2 . 1.395(9) ? C1 C6 . 1.403(9) ? C2 H2 . 0.9300 ? C2 C3 . 1.373(10) ? C3 H3 . 0.9300 ? C3 C4 . 1.390(11) ? C4 H4 . 0.9300 ? C4 C5 . 1.350(12) ? C5 H5 . 0.9300 ? C5 C6 . 1.417(10) ? C6 C7 . 1.412(10) ? C7 H7 . 0.9300 ? C7 C8 . 1.350(11) ? C8 H8 . 0.9300 ? C8 C9 . 1.393(10) ? C9 H9 . 0.9300 ? C10 C11 . 1.398(10) ? C10 C15 . 1.412(10) ? C11 H11 . 0.9300 ? C11 C12 . 1.366(10) ? C12 H12 . 0.9300 ? C12 C13 . 1.421(12) ? C13 H13 . 0.9300 ? C13 C14 . 1.344(12) ? C14 H14 . 0.9300 ? C14 C15 . 1.399(10) ? C15 C16 . 1.420(11) ? C16 H16 . 0.9300 ? C16 C17 . 1.362(11) ? C17 H17 . 0.9300 ? C17 C18 . 1.373(10) ? C18 H18 . 0.9300 ? 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 ? ? ? ? ? ? ? ? ? ? ? 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 N1 C1 . . . . 127.4(5) ? Zn1 O1 N1 C9 . . . . -54.6(8) ? Zn1 O2 N2 C10 . . . . -94.8(6) ? Zn1 O2 N2 C18 . . . . 88.5(7) ? O1 N1 C1 C2 . . . . 0.3(10) ? O1 N1 C1 C6 . . . . -179.2(6) ? O1 N1 C9 C8 . . . . -179.1(6) ? O2 N2 C10 C11 . . . . 5.0(9) ? O2 N2 C10 C15 . . . . -173.8(6) ? O2 N2 C18 C17 . . . . 174.0(6) ? N1 C1 C2 C3 . . . . -179.5(6) ? N1 C1 C6 C5 . . . . 178.5(6) ? N1 C1 C6 C7 . . . . -2.2(10) ? N2 C10 C11 C12 . . . . -179.7(7) ? N2 C10 C15 C14 . . . . 179.0(6) ? N2 C10 C15 C16 . . . . -1.2(10) ? C1 N1 C9 C8 . . . . -1.1(11) ? C1 C2 C3 C4 . . . . 1.4(12) ? C1 C6 C7 C8 . . . . 0.1(11) ? C2 C1 C6 C5 . . . . -1.0(11) ? C2 C1 C6 C7 . . . . 178.3(7) ? C2 C3 C4 C5 . . . . -1.9(13) ? C3 C4 C5 C6 . . . . 0.9(13) ? C4 C5 C6 C1 . . . . 0.5(11) ? C4 C5 C6 C7 . . . . -178.7(8) ? C5 C6 C7 C8 . . . . 179.3(7) ? C6 C1 C2 C3 . . . . 0.0(12) ? C6 C7 C8 C9 . . . . 1.6(12) ? C7 C8 C9 N1 . . . . -1.1(12) ? C9 N1 C1 C2 . . . . -177.7(7) ? C9 N1 C1 C6 . . . . 2.8(10) ? C10 N2 C18 C17 . . . . -2.7(11) ? C10 C11 C12 C13 . . . . 1.4(12) ? C10 C15 C16 C17 . . . . -0.7(11) ? C11 C10 C15 C14 . . . . 0.1(11) ? C11 C10 C15 C16 . . . . 180.0(7) ? C11 C12 C13 C14 . . . . -1.2(14) ? C12 C13 C14 C15 . . . . 0.4(14) ? C13 C14 C15 C10 . . . . 0.1(13) ? C13 C14 C15 C16 . . . . -179.7(8) ? C14 C15 C16 C17 . . . . 179.1(8) ? C15 C10 C11 C12 . . . . -0.9(11) ? C15 C16 C17 C18 . . . . 1.0(12) ? C16 C17 C18 N2 . . . . 0.7(13) ? C18 N2 C10 C11 . . . . -178.3(7) ? C18 N2 C10 C15 . . . . 2.9(10) ? _cod_database_fobs_code 2244111