#------------------------------------------------------------------------------ #$Date: 2022-06-11 02:50:27 +0100 (Sat, 11 Jun 2022) $ #$Revision: 275969 $ #$URL: svn://www.crystallography.net/cod/cif/2/24/41/2244112.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_2244112 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 Br2 (C9 H7 N1 O1)2]' _chemical_formula_moiety 'C18 H14 Br2 N2 O2 Zn' _chemical_formula_sum 'C18 H14 Br2 N2 O2 Zn' _chemical_formula_weight 515.50 _chemical_name_systematic ; Dibromidobis(quinoline N-oxide-\kO)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 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 97.113(6) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 16.3922(11) _cell_length_b 7.3527(6) _cell_length_c 15.5809(10) _cell_measurement_reflns_used 1219 _cell_measurement_temperature 297.8(3) _cell_measurement_theta_max 22.0230 _cell_measurement_theta_min 2.6250 _cell_volume 1863.5(2) _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 297.8(3) _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device 'two-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Mini (ROW)' _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 0.0426 _diffrn_reflns_av_unetI/netI 0.0638 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 7207 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.350 _diffrn_reflns_theta_min 2.504 _diffrn_source 'fine-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 5.620 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.83298 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlisPro; Rigaku OD, 2019) ; _exptl_crystal_colour 'clear colourless' _exptl_crystal_density_diffrn 1.837 _exptl_crystal_description irregular _exptl_crystal_F_000 1008 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.547 _refine_diff_density_min -0.351 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 226 _refine_ls_number_reflns 3415 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.015 _refine_ls_R_factor_all 0.0883 _refine_ls_R_factor_gt 0.0416 _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^)+(0.0258P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0729 _refine_ls_wR_factor_ref 0.0903 _reflns_number_gt 2095 _reflns_number_total 3415 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file zv2014sup1.cif _cod_data_source_block II _cod_database_code 2244112 _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 0.486 _shelx_estimated_absorpt_t_max 0.850 _shelx_hkl_file ; 2 0 0 2409.78 33.80 3 0 0 20.66 3.51 4 0 0 6328.50 80.82 5 0 0 233.44 14.24 6 0 0 4689.97 76.36 -7 0 0 209.50 9.21 7 0 0 184.98 14.90 -8 0 0 4350.50 55.65 8 0 0 4600.49 84.04 -9 0 0 11.33 2.55 9 0 0 23.15 6.80 -10 0 0 874.01 23.41 10 0 0 1051.29 41.92 11 0 0 4.25 4.84 -11 0 0 1.03 2.25 12 0 0 256.82 22.53 13 0 0 175.12 19.82 14 0 0 204.26 22.64 15 0 0 18.68 8.23 16 0 0 36.16 12.57 17 0 0 26.16 10.73 18 0 0 2.66 7.87 19 0 0 47.79 15.17 0 -1 0 2.32 1.13 0 1 0 3.30 1.18 0 -1 0 1.10 0.95 -1 -1 0 3451.37 43.08 1 -1 0 3462.33 42.41 1 1 0 3464.49 37.66 -1 -1 0 3515.68 37.71 -2 -1 0 43.96 3.77 2 1 0 49.78 3.69 2 -1 0 50.22 4.75 3 1 0 4252.62 52.42 3 -1 0 4261.87 59.77 -3 -1 0 4231.50 48.27 4 -1 0 358.65 16.35 4 1 0 333.30 13.99 5 1 0 2165.19 43.76 5 -1 0 2213.49 47.54 6 -1 0 483.35 22.87 6 1 0 484.08 21.60 7 1 0 1585.84 43.48 7 -1 0 1412.19 43.32 8 -1 0 376.27 23.30 8 1 0 385.16 22.63 9 -1 0 1384.30 47.70 9 1 0 1379.16 46.23 10 -1 0 603.91 32.47 10 1 0 678.04 33.50 11 -1 0 901.63 41.68 11 1 0 919.36 41.31 12 1 0 204.62 20.04 12 -1 0 206.25 20.83 13 1 0 288.28 24.77 13 -1 0 294.58 25.97 14 1 0 332.70 27.61 14 -1 0 323.00 27.88 15 -1 0 267.23 26.77 15 1 0 293.86 27.00 16 -1 0 52.21 13.13 16 1 0 85.31 15.55 17 1 0 185.85 24.01 17 -1 0 172.49 23.92 18 -1 0 69.93 16.52 18 1 0 33.70 12.42 19 -1 0 52.87 16.06 19 1 0 32.20 10.75 0 -2 0 1890.80 32.73 -1 -2 0 70.43 6.90 1 -2 0 76.66 6.55 -1 -2 0 74.79 5.71 2 -2 0 112.25 8.51 -2 -2 0 109.26 6.85 -2 -2 0 107.21 8.39 3 -2 0 541.76 20.85 -3 -2 0 578.81 16.99 -3 -2 0 595.71 20.13 4 2 0 144.69 9.02 4 -2 0 126.59 10.90 -4 -2 0 119.29 8.99 -5 -2 0 1767.27 35.76 5 2 0 1755.15 37.20 5 -2 0 1704.88 44.69 6 2 0 153.31 11.41 6 -2 0 154.60 13.60 -6 -2 0 168.41 10.10 -7 -2 0 646.27 19.93 7 -2 0 592.13 28.76 7 2 0 583.67 25.00 8 2 0 1013.74 36.41 -8 -2 0 992.98 24.78 8 -2 0 966.54 38.78 -9 -2 0 388.33 15.01 9 2 0 407.60 24.24 9 -2 0 368.34 25.23 -10 -2 0 442.16 15.65 10 -2 0 453.48 28.77 10 2 0 446.91 26.97 11 -2 0 422.85 29.37 11 2 0 500.67 30.43 12 2 0 387.17 27.99 12 -2 0 369.70 29.29 13 -2 0 481.69 34.56 13 2 0 552.15 34.61 14 -2 0 202.11 22.54 14 2 0 217.51 23.12 15 -2 0 110.81 17.85 15 2 0 79.53 14.77 16 2 0 208.31 24.16 16 -2 0 227.56 27.17 17 2 0 43.69 14.19 17 -2 0 32.71 11.61 18 2 0 137.79 20.96 18 -2 0 119.05 21.88 19 -2 0 38.51 16.63 19 2 0 14.45 11.85 0 -3 0 1.26 1.95 -1 -3 0 584.59 19.79 1 -3 0 613.67 22.11 2 -3 0 3.03 2.63 -2 -3 0 4.37 2.24 -3 -3 0 1230.32 35.91 3 -3 0 1150.00 34.68 -3 -3 0 1173.93 28.73 -4 -3 0 5.27 2.29 4 -3 0 4.96 3.51 -4 -3 0 6.93 3.54 5 -3 0 414.65 22.81 5 3 0 427.44 18.16 -5 -3 0 425.36 20.47 -6 -3 0 290.37 16.72 6 -3 0 273.94 20.15 6 3 0 275.01 15.73 7 -3 0 709.52 34.21 7 3 0 770.79 28.83 -7 -3 0 765.84 26.89 8 -3 0 138.29 16.15 8 3 0 147.90 13.90 -8 -3 0 141.27 11.50 -9 -3 0 102.10 9.69 9 -3 0 116.82 15.91 9 3 0 102.64 12.64 10 3 0 15.87 6.90 10 -3 0 15.43 8.01 -10 -3 0 7.55 4.10 11 3 0 108.82 14.84 11 -3 0 111.52 16.01 12 3 0 165.30 18.49 12 -3 0 132.48 19.02 13 -3 0 15.24 9.44 13 3 0 7.71 5.58 14 3 0 3.45 6.06 14 -3 0 -3.05 8.79 15 3 0 19.45 7.74 15 -3 0 7.85 7.26 16 3 0 4.74 7.27 16 -3 0 12.54 8.46 17 -3 0 2.75 8.44 17 3 0 1.72 7.29 18 -3 0 9.26 12.89 18 3 0 18.17 9.78 0 -4 0 265.26 15.64 1 -4 0 1.44 2.99 -1 -4 0 12.86 4.21 -2 -4 0 213.66 13.65 2 -4 0 190.53 14.66 3 -4 0 46.96 7.73 -3 -4 0 38.76 5.80 4 -4 0 229.01 17.47 -4 -4 0 227.34 14.21 5 -4 0 105.77 12.75 5 4 0 113.80 10.68 6 -4 0 112.41 13.66 6 4 0 129.88 11.55 7 -4 0 80.61 12.25 7 4 0 80.71 9.81 8 -4 0 13.94 7.34 8 4 0 15.86 4.89 9 4 0 244.04 18.61 9 -4 0 232.64 22.76 10 -4 0 22.70 8.96 10 4 0 42.94 8.92 11 -4 0 3.16 7.26 11 4 0 3.23 5.73 12 4 0 15.64 7.50 12 -4 0 15.20 9.33 13 -4 0 56.67 13.36 13 4 0 73.01 13.59 14 -4 0 4.38 6.70 14 4 0 -4.00 6.51 15 4 0 1.04 6.30 15 -4 0 -3.37 7.57 16 -4 0 15.07 10.82 16 4 0 -16.20 10.20 17 4 0 7.19 9.03 17 -4 0 8.51 9.76 0 -5 0 -0.14 3.73 1 -5 0 254.19 18.16 -1 -5 0 214.36 15.67 -2 -5 0 22.66 5.08 2 -5 0 23.25 5.90 3 -5 0 52.29 9.23 -3 -5 0 63.84 8.62 -4 -5 0 3.18 2.75 4 -5 0 11.93 6.70 5 -5 0 44.02 9.44 -5 -5 0 59.97 8.59 6 -5 0 48.78 10.51 6 5 0 49.98 8.28 7 5 0 1.74 4.23 7 -5 0 -0.08 4.70 8 5 0 142.83 13.81 8 -5 0 145.04 17.49 9 -5 0 14.92 7.88 9 5 0 30.84 7.70 10 5 0 89.93 12.88 10 -5 0 88.35 15.30 11 -5 0 83.81 15.22 11 5 0 77.57 12.71 12 -5 0 3.50 7.63 12 5 0 -5.54 7.28 13 5 0 85.09 14.83 13 -5 0 47.95 12.66 14 5 0 32.83 10.89 14 -5 0 17.62 9.44 15 -5 0 35.30 10.70 16 -5 0 10.29 9.00 0 -6 0 11.06 6.01 1 -6 0 4.81 3.71 -1 -6 0 1.00 3.66 2 -6 0 -0.27 5.26 -2 -6 0 7.39 3.74 3 -6 0 10.09 5.38 -3 -6 0 10.35 4.46 4 -6 0 -6.20 6.37 -4 -6 0 -0.16 3.72 -5 -6 0 8.72 4.70 5 -6 0 6.11 6.40 6 -6 0 -1.60 6.37 6 6 0 12.71 5.83 7 6 0 6.09 5.40 7 -6 0 -1.43 7.34 8 -6 0 -8.77 7.45 8 6 0 -4.48 4.79 9 -6 0 17.07 9.40 9 6 0 -1.00 4.49 10 6 0 3.43 4.83 10 -6 0 -1.97 7.49 11 -6 0 0.74 7.84 12 -6 0 19.66 10.93 13 -6 0 3.33 8.23 14 -6 0 8.37 9.21 0 -7 0 1.53 4.17 1 -7 0 135.03 16.45 -1 -7 0 128.84 15.16 2 -7 0 -4.13 7.21 -2 -7 0 10.00 5.26 -3 -7 0 179.60 16.91 3 -7 0 209.37 20.67 4 -7 0 19.61 7.39 -4 -7 0 25.39 7.22 -5 -7 0 103.19 13.00 5 -7 0 122.11 18.16 6 -7 0 17.79 9.02 6 7 0 14.61 5.39 7 7 0 49.23 9.73 7 -7 0 62.46 15.17 8 -7 0 13.38 9.14 9 -7 0 24.05 12.05 10 -7 0 27.95 12.20 11 -7 0 -13.13 10.86 12 -7 0 2.78 8.43 0 -8 0 6.91 5.64 -1 -8 0 -8.46 6.92 1 -8 0 -6.63 5.79 2 -8 0 -0.37 6.46 -2 -8 0 3.33 5.20 -3 -8 0 -5.25 6.73 3 -8 0 6.65 5.37 4 -8 0 18.38 8.88 5 -8 0 10.55 8.45 6 -8 0 24.74 10.06 7 -8 0 -7.44 10.69 8 -8 0 -3.01 8.87 19 0 -1 -10.13 12.09 18 0 -1 8.60 10.04 17 0 -1 -9.22 10.99 16 0 -1 -8.93 8.84 15 0 -1 -16.96 9.63 14 0 -1 4.96 5.97 13 0 -1 -3.19 6.63 12 0 -1 -0.17 5.02 11 0 -1 4.92 5.78 -10 0 1 0.84 1.58 10 0 -1 1.06 4.03 -9 0 1 -0.10 1.16 9 0 -1 -0.77 4.11 8 0 -1 2.65 3.21 -8 0 1 0.34 1.27 7 0 -1 -6.43 3.36 6 0 -1 -0.83 3.00 5 0 -1 2.29 3.29 4 0 -1 -1.11 2.42 3 0 -1 0.55 1.92 2 0 -1 -1.19 0.92 1 0 1 0.85 0.79 -2 0 -1 3.05 1.12 2 0 1 3.70 1.42 -3 0 -1 5.17 1.72 3 0 1 2.13 1.61 4 0 1 2.16 1.71 -4 0 -1 2.25 1.92 5 0 1 1.03 2.29 -5 0 -1 0.13 1.65 -6 0 -1 -2.07 2.12 6 0 1 -1.07 3.51 -7 0 -1 0.58 1.90 7 0 1 1.13 3.33 8 0 1 -0.95 3.42 -8 0 -1 -0.05 2.18 -9 0 -1 -0.96 2.05 9 0 1 3.01 4.68 10 0 1 -1.78 3.94 -10 0 -1 -1.11 2.42 -11 0 -1 -0.78 2.60 11 0 1 -4.18 5.40 12 0 1 -1.33 4.57 -12 0 -1 1.53 2.33 13 0 1 -2.04 6.51 14 0 1 -3.13 6.54 15 0 1 -0.99 7.14 16 0 1 -2.98 8.00 17 0 1 5.39 7.42 18 0 1 -0.25 9.60 19 0 1 -13.00 11.01 19 1 -1 2.94 8.39 19 -1 -1 17.00 12.65 18 -1 -1 7.11 8.84 18 1 -1 -9.02 11.14 17 -1 -1 37.46 12.46 17 1 -1 14.73 9.20 16 1 -1 -7.45 7.70 16 -1 -1 0.70 7.29 15 1 -1 65.71 14.00 15 -1 -1 53.48 11.60 14 -1 -1 2.58 5.59 14 1 -1 0.10 6.21 13 -1 -1 613.47 38.16 13 1 -1 645.59 38.59 12 -1 -1 160.31 19.42 12 1 -1 132.34 17.23 11 -1 -1 609.23 34.92 11 1 -1 643.11 35.60 10 1 -1 283.59 22.42 10 -1 -1 277.76 23.09 9 1 -1 742.33 34.86 9 -1 -1 703.96 34.49 8 -1 -1 928.31 37.33 8 1 -1 1062.04 38.68 7 1 -1 858.41 32.13 7 -1 -1 844.07 33.22 6 1 -1 1296.36 37.02 6 -1 -1 1239.82 38.55 5 -1 -1 432.19 20.66 5 1 -1 444.31 18.94 4 -1 -1 2680.56 50.55 4 1 -1 2711.35 45.89 3 1 -1 232.24 8.08 3 -1 -1 246.27 12.61 3 1 -1 239.87 10.96 2 -1 -1 2804.36 42.27 -2 -1 1 2816.39 38.62 2 -1 -1 2832.94 41.03 1 -1 -1 392.85 13.08 -1 -1 1 395.28 11.49 1 -1 -1 412.89 11.58 0 -1 1 72.97 4.88 1 -1 1 1.39 1.25 2 1 1 918.28 14.96 -2 -1 -1 883.87 14.02 2 -1 1 945.52 22.11 3 -1 1 14.79 3.31 3 1 1 5.62 1.66 4 -1 1 631.16 21.88 4 1 1 625.47 18.98 5 -1 1 53.94 7.36 5 1 1 57.14 6.69 6 1 1 33.56 5.34 6 -1 1 33.78 6.42 7 -1 1 47.95 8.11 7 1 1 43.42 7.04 8 1 1 605.94 26.75 8 -1 1 582.04 28.12 9 -1 1 154.29 15.49 9 1 1 182.49 15.47 10 1 1 255.53 19.53 10 -1 1 247.54 20.19 11 -1 1 19.19 6.11 11 1 1 16.11 6.25 12 -1 1 234.13 21.59 12 1 1 223.46 20.70 -13 1 -1 4.60 4.30 13 -1 1 -4.68 5.56 13 1 1 -7.69 5.71 14 -1 1 371.14 29.83 -14 1 -1 301.08 19.30 14 1 1 343.95 28.09 15 1 1 8.84 7.19 15 -1 1 20.29 9.85 16 -1 1 107.76 18.07 16 1 1 136.34 19.96 17 1 1 15.89 8.86 17 -1 1 6.31 7.55 18 1 1 57.60 14.86 18 -1 1 44.27 14.15 19 -1 1 12.48 10.34 19 1 1 19.87 11.06 19 -2 -1 9.60 10.34 19 2 -1 27.51 12.61 18 2 -1 7.72 11.64 18 -2 -1 -4.65 8.99 17 -2 -1 23.45 11.82 17 2 -1 28.27 12.83 16 -2 -1 5.76 7.41 16 2 -1 17.15 9.83 15 -2 -1 42.64 11.72 15 2 -1 45.90 12.45 14 -2 -1 38.39 10.33 14 2 -1 46.09 11.13 13 2 -1 108.79 16.87 13 -2 -1 71.04 14.28 12 2 -1 14.88 6.53 12 -2 -1 -8.62 6.87 11 -2 -1 114.68 15.36 11 2 -1 137.66 16.67 10 -2 -1 37.10 9.59 10 2 -1 37.25 8.85 9 2 -1 13.05 5.48 9 -2 -1 9.18 3.94 8 -2 -1 189.84 17.21 8 2 -1 190.75 15.87 7 2 -1 4.76 3.39 7 -2 -1 5.89 3.86 6 -2 -1 373.45 21.31 6 2 -1 380.79 18.70 5 2 -1 9.01 3.78 5 -2 -1 18.63 4.86 4 -2 -1 440.66 20.40 4 2 -1 454.56 17.52 -3 -2 1 221.19 11.52 3 -2 -1 213.76 12.76 2 -2 -1 558.44 21.18 -2 -2 1 506.79 16.65 2 -2 -1 546.33 18.59 1 -2 -1 2490.45 47.63 1 -2 -1 2528.78 39.93 -1 -2 1 2531.63 40.81 0 -2 -1 4766.08 70.49 0 -2 1 4834.13 63.00 0 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8.42 6 2 -16 23.86 9.82 5 -2 -16 -3.03 5.74 5 2 -16 -2.32 7.00 5 2 -16 7.67 8.34 4 -2 -16 17.78 8.48 4 2 -16 11.68 8.80 4 2 -16 19.84 10.18 3 -2 -16 2.74 6.39 3 2 -16 -8.55 9.77 3 2 -16 2.21 7.70 2 2 -16 69.83 15.36 2 -2 -16 36.03 9.21 2 2 -16 69.02 15.23 -1 -2 16 7.33 8.97 1 2 -16 3.40 6.02 0 -2 16 40.67 10.92 0 2 -16 59.79 14.44 1 -2 16 8.64 6.39 -1 2 -16 17.11 7.93 2 -2 16 72.58 13.77 -2 2 -16 78.72 18.82 3 -2 16 8.45 6.78 -3 2 -16 -11.15 8.75 4 -2 16 32.31 11.60 -4 2 -16 37.06 13.92 5 -2 16 15.42 7.62 -5 2 -16 8.10 9.70 6 -2 16 64.76 14.43 -6 2 -16 40.57 15.02 7 -2 16 -3.66 7.82 -7 2 -16 16.82 13.40 9 -3 -16 44.06 15.17 9 3 -16 20.04 10.43 9 3 -16 36.40 13.54 8 -3 -16 19.43 10.55 8 3 -16 22.73 11.55 8 3 -16 23.96 10.99 7 -3 -16 42.42 13.42 7 3 -16 41.82 14.16 7 3 -16 31.27 11.89 6 -3 -16 7.88 8.20 6 3 -16 3.78 8.01 6 3 -16 22.94 10.90 5 3 -16 41.87 14.12 5 3 -16 13.69 7.48 4 3 -16 19.36 11.02 4 3 -16 9.96 9.27 3 3 -16 47.11 15.29 3 3 -16 34.38 11.29 -2 -3 16 4.67 8.99 2 3 -16 7.51 7.70 -1 -3 16 27.54 12.75 1 3 -16 44.63 13.19 0 -3 16 5.57 9.49 0 3 -16 -10.81 11.56 1 -3 16 17.92 8.21 -1 3 -16 9.65 12.15 2 -3 16 17.15 9.33 -2 3 -16 13.08 12.38 3 -3 16 -4.59 6.64 -3 3 -16 1.34 7.68 4 -3 16 9.03 8.36 -4 3 -16 1.07 7.64 5 -3 16 24.34 10.72 -5 3 -16 2.98 10.59 7 4 -16 14.96 7.42 7 4 -16 0.15 10.36 6 4 -16 52.83 13.99 6 4 -16 57.30 15.05 5 4 -16 -3.97 7.90 5 4 -16 7.23 9.55 4 4 -16 90.25 19.90 4 4 -16 46.80 14.93 -3 -4 16 2.54 8.28 3 4 -16 -11.55 11.94 -2 -4 16 19.92 11.36 2 4 -16 55.91 16.48 -1 -4 16 20.74 12.58 1 4 -16 -3.30 8.63 0 4 -16 46.67 14.75 0 -4 16 49.45 15.44 -1 4 -16 9.01 10.58 1 -4 16 12.11 11.69 -2 4 -16 -3.07 8.98 2 -4 16 13.39 9.25 -3 4 -16 9.76 13.37 3 -4 16 -2.30 8.00 10 0 -17 -5.19 10.37 9 0 -17 4.73 11.09 8 0 -17 8.47 9.94 7 0 -17 3.18 6.61 6 0 -17 8.57 10.66 5 0 -17 5.27 7.59 4 0 -17 -0.11 6.94 3 0 -17 -16.49 10.14 2 0 -17 2.62 5.51 1 0 -17 1.07 7.61 1 0 -17 5.46 7.64 0 0 -17 -10.00 8.39 0 0 -17 2.66 6.59 -1 0 -17 -8.83 9.81 -1 0 -17 5.07 6.25 -2 0 -17 -19.77 12.31 -2 0 -17 -0.50 5.72 -3 0 -17 18.02 8.76 -3 0 -17 -3.97 9.81 -4 0 -17 5.43 8.45 -5 0 -17 2.79 7.32 -6 0 -17 -7.96 13.85 10 -1 -17 -7.21 10.40 10 1 -17 10.23 9.69 9 -1 -17 40.86 13.64 9 1 -17 43.59 14.82 8 -1 -17 4.55 10.50 8 1 -17 1.93 10.71 7 -1 -17 62.18 14.99 7 1 -17 39.68 12.48 6 1 -17 -9.42 10.89 6 -1 -17 -0.94 8.02 6 1 -17 6.10 8.89 5 1 -17 10.45 6.97 5 -1 -17 28.33 11.36 5 1 -17 27.61 10.95 4 1 -17 -5.53 7.79 4 -1 -17 9.85 8.63 4 1 -17 11.99 9.24 3 1 -17 6.92 8.13 3 -1 -17 12.24 9.17 3 1 -17 8.82 8.38 2 1 -17 -11.29 9.90 2 -1 -17 1.81 6.11 2 1 -17 1.57 7.89 1 1 -17 5.50 8.11 1 -1 -17 14.49 7.81 1 1 -17 27.91 10.61 0 1 -17 17.70 10.27 0 1 -17 18.01 12.70 -1 1 -17 -5.65 8.09 1 -1 17 -9.23 7.61 -1 1 -17 16.49 12.12 2 -1 17 -9.25 8.86 -2 1 -17 -4.48 10.59 3 -1 17 -4.63 7.42 -3 1 -17 -1.18 10.08 4 -1 17 10.68 7.40 -4 1 -17 -1.52 10.59 5 -1 17 2.87 5.75 -5 1 -17 2.81 9.08 9 2 -17 -10.06 10.91 9 -2 -17 -8.44 8.75 9 2 -17 -20.56 12.97 8 2 -17 31.32 12.09 8 -2 -17 4.10 9.35 8 2 -17 37.22 14.73 7 2 -17 7.46 8.66 7 -2 -17 12.93 11.05 7 2 -17 6.52 7.43 6 2 -17 8.90 8.82 6 -2 -17 4.78 8.97 6 2 -17 26.92 12.13 5 -2 -17 3.43 8.55 5 2 -17 10.63 7.93 5 2 -17 27.92 12.65 4 -2 -17 19.37 8.08 4 2 -17 1.42 7.54 4 2 -17 3.06 7.29 3 2 -17 24.31 9.36 3 2 -17 15.06 9.74 2 2 -17 -2.14 8.81 2 2 -17 0.58 8.08 1 2 -17 31.46 11.58 -1 -2 17 45.23 12.93 1 2 -17 44.54 12.59 0 -2 17 28.73 9.71 0 2 -17 40.53 13.93 1 -2 17 41.29 13.10 -1 2 -17 48.62 14.64 2 -2 17 4.17 5.82 -2 2 -17 4.67 8.60 3 -2 17 -2.51 8.52 -3 2 -17 5.69 7.81 4 -2 17 18.63 8.99 -4 2 -17 19.65 11.24 7 3 -17 11.69 10.21 7 3 -17 8.25 13.16 6 3 -17 20.13 11.70 6 3 -17 -6.66 11.49 5 3 -17 4.58 8.37 5 3 -17 -2.18 8.53 4 3 -17 10.89 7.51 4 3 -17 18.51 12.50 3 3 -17 2.75 8.52 3 3 -17 -3.57 9.13 2 3 -17 49.68 14.28 -2 -3 17 29.29 10.47 1 3 -17 9.89 8.50 -1 -3 17 -10.33 10.06 0 3 -17 4.43 7.80 0 -3 17 22.07 10.06 -1 3 -17 1.06 10.27 1 -3 17 7.00 8.99 -2 3 -17 20.09 13.12 2 -3 17 4.77 7.41 7 0 -18 6.24 11.22 6 0 -18 12.51 11.23 5 0 -18 -1.57 8.07 4 0 -18 6.84 7.50 3 0 -18 2.41 5.90 2 0 -18 -7.98 7.95 1 0 -18 3.41 6.05 0 0 -18 2.71 6.30 -1 0 -18 2.12 9.58 -1 0 -18 4.18 6.72 -2 0 -18 2.48 7.41 -3 0 -18 -19.05 13.99 7 -1 -18 6.53 7.79 7 1 -18 -7.27 10.77 6 -1 -18 18.39 12.04 6 1 -18 -6.25 10.38 5 1 -18 -4.43 9.97 5 -1 -18 3.41 7.33 5 1 -18 -12.16 8.91 4 1 -18 2.60 8.59 4 -1 -18 8.71 7.58 4 1 -18 -0.61 8.66 3 1 -18 15.86 9.83 3 -1 -18 16.50 8.97 3 1 -18 13.56 10.36 2 1 -18 14.61 9.73 2 1 -18 12.67 7.13 1 1 -18 4.79 9.50 1 1 -18 15.24 8.89 0 1 -18 -6.37 9.08 0 1 -18 19.34 8.72 -1 1 -18 11.20 9.56 -1 1 -18 2.28 7.92 -2 1 -18 5.02 6.93 2 -1 18 3.22 7.45 -2 1 -18 3.42 7.97 5 2 -18 -0.55 8.82 5 2 -18 9.97 9.49 4 2 -18 15.84 9.82 4 2 -18 -15.06 12.06 3 2 -18 16.87 12.59 3 2 -18 -1.14 8.55 2 2 -18 5.68 8.09 2 2 -18 6.96 7.84 1 2 -18 28.80 11.81 1 2 -18 20.03 10.02 0 -2 18 5.75 8.45 0 2 -18 -10.46 9.40 1 -2 18 16.51 8.76 -1 2 -18 7.27 10.05 0 0 0 0.00 0.00 TITL X1372a in P2(1)/c REM P2(1)/c (#14 in standard setting) CELL 0.71073 16.392191 7.352660 15.580908 90.0000 97.1127 90.0000 ZERR 21.00 0.001125 0.000561 0.000965 0.0000 0.0063 0.0000 LATT 1 SYMM -x, y+1/2,-z+1/2 SFAC C H N O Zn Br UNIT 21.00 21.00 21.00 21.00 21.00 21.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 19769 _shelx_res_file ; TITL x1372a_a.res in P2(1)/c x1372a.res created by SHELXL-2018/1 at 08:34:11 on 10-Dec-2021 REM Old TITL X1372a in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.157, Rweak 0.036, Alpha 0.030, Orientation as input REM Formula found by SHELXT: C18 N2 O2 Zn Br2 CELL 0.71073 16.3922 7.3527 15.5809 90 97.113 90 ZERR 4 0.0011 0.0006 0.001 0 0.006 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Br N O Zn UNIT 72 56 8 8 8 4 L.S. 10 PLAN 2 SIZE 0.15 0.08 0.03 CONF BOND $H list 4 MORE -1 fmap 2 acta REM REM REM WGHT 0.025800 FVAR 0.33881 ZN1 6 0.255085 0.262127 0.372639 11.00000 0.03449 0.06880 = 0.05191 -0.00173 0.00890 -0.00032 BR2 3 0.224095 -0.036227 0.411313 11.00000 0.05982 0.06372 = 0.08554 0.00477 0.01129 0.00401 BR1 3 0.261189 0.355139 0.228776 11.00000 0.06632 0.09603 = 0.04755 -0.00305 0.00900 -0.00524 O1 5 0.361560 0.319612 0.441078 11.00000 0.03654 0.10174 = 0.05936 0.00990 0.00199 -0.01604 O2 5 0.177750 0.433196 0.419685 11.00000 0.04592 0.05520 = 0.08287 0.00159 0.02778 -0.00545 N2 4 0.115700 0.358600 0.455746 11.00000 0.04007 0.04191 = 0.05367 -0.00533 0.01398 0.00666 N1 4 0.411527 0.438564 0.407852 11.00000 0.04293 0.07215 = 0.04490 -0.01203 -0.00663 -0.00530 C10 1 0.039425 0.344559 0.406451 11.00000 0.04339 0.03947 = 0.04288 -0.00611 0.01056 0.00698 C1 1 0.489706 0.378360 0.396900 11.00000 0.03857 0.06206 = 0.03742 -0.01064 -0.00245 -0.00516 C15 1 -0.026402 0.271306 0.444991 11.00000 0.04098 0.04820 = 0.05357 -0.00286 0.01479 0.00328 C16 1 -0.012066 0.214831 0.531933 11.00000 0.05085 0.06041 = 0.05714 0.00560 0.01971 -0.00141 AFIX 43 H16 2 -0.054979 0.167100 0.558720 11.00000 -1.20000 AFIX 0 C18 1 0.127313 0.303159 0.537104 11.00000 0.05265 0.05566 = 0.04709 -0.00437 -0.00344 0.00861 AFIX 43 H18 2 0.179191 0.313686 0.568455 11.00000 -1.20000 AFIX 0 C17 1 0.063454 0.229603 0.576455 11.00000 0.06263 0.06199 = 0.04603 0.00793 0.01659 0.00736 AFIX 43 H17 2 0.072791 0.190483 0.633590 11.00000 -1.20000 AFIX 0 C11 1 0.028428 0.408595 0.321049 11.00000 0.06413 0.06345 = 0.04584 -0.00289 0.01490 0.00837 AFIX 43 H11 2 0.071759 0.460347 0.296363 11.00000 -1.20000 AFIX 0 C6 1 0.543663 0.502349 0.364089 11.00000 0.05104 0.07578 = 0.04931 -0.01461 0.00095 -0.01647 C2 1 0.513618 0.202767 0.418745 11.00000 0.05279 0.07236 = 0.05910 -0.00283 -0.00675 -0.00335 AFIX 43 H2 2 0.476904 0.122160 0.439392 11.00000 -1.20000 AFIX 0 C14 1 -0.103089 0.257241 0.394043 11.00000 0.04197 0.07927 = 0.08098 0.00020 0.00832 -0.00760 AFIX 43 H14 2 -0.147290 0.206267 0.417522 11.00000 -1.20000 AFIX 0 C13 1 -0.113452 0.316838 0.311350 11.00000 0.05473 0.09187 = 0.07232 -0.00576 -0.00663 0.00237 AFIX 43 H13 2 -0.164632 0.307127 0.278474 11.00000 -1.20000 AFIX 0 C12 1 -0.047738 0.392723 0.275236 11.00000 0.08495 0.09364 = 0.03686 -0.00181 0.00155 0.01553 AFIX 43 H12 2 -0.055985 0.433696 0.218351 11.00000 -1.20000 AFIX 0 C9 1 0.386156 0.604060 0.387243 11.00000 0.05225 0.08769 = 0.07470 -0.02800 -0.01001 0.00880 AFIX 43 H9 2 0.333060 0.639141 0.395028 11.00000 -1.20000 AFIX 0 C7 1 0.516107 0.677678 0.342014 11.00000 0.08580 0.07387 = 0.07095 -0.00301 0.00250 -0.02903 AFIX 43 H7 2 0.550832 0.760022 0.319363 11.00000 -1.20000 AFIX 0 C3 1 0.591246 0.148989 0.409781 11.00000 0.06355 0.07890 = 0.10112 -0.01573 -0.00711 0.00983 AFIX 43 H3 2 0.607681 0.030702 0.424267 11.00000 -1.20000 AFIX 0 C8 1 0.438755 0.727855 0.353597 11.00000 0.09819 0.05279 = 0.08728 0.00012 -0.02767 -0.00301 AFIX 43 H8 2 0.420515 0.844968 0.339148 11.00000 -1.20000 AFIX 0 C5 1 0.624369 0.438235 0.356763 11.00000 0.05566 0.12248 = 0.07941 -0.02290 0.02228 -0.03547 AFIX 43 H5 2 0.662411 0.515411 0.336046 11.00000 -1.20000 AFIX 0 C4 1 0.646001 0.267820 0.379431 11.00000 0.05016 0.13013 = 0.10427 -0.02930 0.00807 0.00632 AFIX 43 H4 2 0.699190 0.228696 0.374594 11.00000 -1.20000 AFIX 0 HKLF 4 REM x1372a_a.res in P2(1)/c REM R1 = 0.0416 for 2095 Fo > 4sig(Fo) and 0.0883 for all 3415 data REM 226 parameters refined using 0 restraints END WGHT 0.0258 0.0000 REM Highest difference peak 0.547, deepest hole -0.351, 1-sigma level 0.083 Q1 1 0.2188 0.5489 0.4165 11.00000 0.05 0.55 Q2 1 0.2618 -0.0030 0.3773 11.00000 0.05 0.40 ; _shelx_res_checksum 39057 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 0.25508(4) 0.26213(9) 0.37264(4) 0.0514(2) Uani d 1 . . Br Br2 0.22409(4) -0.03623(9) 0.41131(4) 0.0695(2) Uani d 1 . . Br Br1 0.26119(4) 0.35514(10) 0.22878(4) 0.0698(2) Uani d 1 . . O O1 0.3616(2) 0.3196(6) 0.4411(2) 0.0662(11) Uani d 1 . . O O2 0.1778(2) 0.4332(5) 0.4197(2) 0.0597(10) Uani d 1 . . N N2 0.1157(3) 0.3586(5) 0.4557(3) 0.0445(11) Uani d 1 . . N N1 0.4115(3) 0.4386(7) 0.4079(3) 0.0543(12) Uani d 1 . . C C10 0.0394(3) 0.3446(7) 0.4065(3) 0.0415(12) Uani d 1 . . C C1 0.4897(3) 0.3784(8) 0.3969(3) 0.0466(14) Uani d 1 . . C C15 -0.0264(3) 0.2713(7) 0.4450(3) 0.0468(13) Uani d 1 . . C C16 -0.0121(4) 0.2148(7) 0.5319(3) 0.0550(15) Uani d 1 . . H H16 -0.054979 0.167100 0.558720 0.066 Uiso calc 1 . . C C18 0.1273(3) 0.3032(7) 0.5371(3) 0.0526(15) Uani d 1 . . H H18 0.179191 0.313686 0.568455 0.063 Uiso calc 1 . . C C17 0.0635(4) 0.2296(8) 0.5765(3) 0.0561(15) Uani d 1 . . H H17 0.072791 0.190483 0.633590 0.067 Uiso calc 1 . . C C11 0.0284(4) 0.4086(8) 0.3210(3) 0.0571(16) Uani d 1 . . H H11 0.071759 0.460347 0.296363 0.069 Uiso calc 1 . . C C6 0.5437(4) 0.5023(9) 0.3641(3) 0.0592(16) Uani d 1 . . C C2 0.5136(4) 0.2028(9) 0.4187(3) 0.0626(17) Uani d 1 . . H H2 0.476904 0.122160 0.439392 0.075 Uiso calc 1 . . C C14 -0.1031(4) 0.2572(8) 0.3940(4) 0.0673(17) Uani d 1 . . H H14 -0.147290 0.206267 0.417522 0.081 Uiso calc 1 . . C C13 -0.1135(4) 0.3168(9) 0.3113(4) 0.0742(19) Uani d 1 . . H H13 -0.164632 0.307127 0.278474 0.089 Uiso calc 1 . . C C12 -0.0477(4) 0.3927(9) 0.2752(3) 0.0723(19) Uani d 1 . . H H12 -0.055985 0.433696 0.218351 0.087 Uiso calc 1 . . C C9 0.3862(4) 0.6041(10) 0.3872(4) 0.0730(19) Uani d 1 . . H H9 0.333060 0.639141 0.395028 0.088 Uiso calc 1 . . C C7 0.5161(5) 0.6777(10) 0.3420(4) 0.077(2) Uani d 1 . . H H7 0.550832 0.760022 0.319363 0.093 Uiso calc 1 . . C C3 0.5912(4) 0.1490(10) 0.4098(4) 0.083(2) Uani d 1 . . H H3 0.607681 0.030702 0.424267 0.099 Uiso calc 1 . . C C8 0.4388(5) 0.7279(9) 0.3536(4) 0.083(2) Uani d 1 . . H H8 0.420515 0.844968 0.339148 0.099 Uiso calc 1 . . C C5 0.6244(4) 0.4382(12) 0.3568(4) 0.085(2) Uani d 1 . . H H5 0.662411 0.515411 0.336046 0.102 Uiso calc 1 . . C C4 0.6460(5) 0.2678(14) 0.3794(5) 0.095(3) Uani d 1 . . H H4 0.699190 0.228696 0.374594 0.114 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 0.0345(4) 0.0688(5) 0.0519(4) -0.0003(3) 0.0089(3) -0.0017(3) Br2 0.0598(4) 0.0637(4) 0.0855(5) 0.0040(3) 0.0113(3) 0.0048(4) Br1 0.0663(4) 0.0960(5) 0.0476(3) -0.0052(4) 0.0090(3) -0.0030(4) O1 0.037(2) 0.102(3) 0.059(2) -0.016(2) 0.0020(18) 0.010(2) O2 0.046(2) 0.055(2) 0.083(3) -0.005(2) 0.0278(19) 0.002(2) N2 0.040(3) 0.042(3) 0.054(3) 0.007(2) 0.014(2) -0.005(2) N1 0.043(3) 0.072(4) 0.045(3) -0.005(3) -0.007(2) -0.012(3) C10 0.043(3) 0.039(3) 0.043(3) 0.007(3) 0.011(2) -0.006(3) C1 0.039(3) 0.062(4) 0.037(3) -0.005(3) -0.002(2) -0.011(3) C15 0.041(3) 0.048(3) 0.054(3) 0.003(3) 0.015(3) -0.003(3) C16 0.051(4) 0.060(4) 0.057(4) -0.001(3) 0.020(3) 0.006(3) C18 0.053(4) 0.056(4) 0.047(3) 0.009(3) -0.003(3) -0.004(3) C17 0.063(4) 0.062(4) 0.046(3) 0.007(3) 0.017(3) 0.008(3) C11 0.064(4) 0.063(4) 0.046(3) 0.008(3) 0.015(3) -0.003(3) C6 0.051(4) 0.076(5) 0.049(3) -0.016(4) 0.001(3) -0.015(3) C2 0.053(4) 0.072(5) 0.059(4) -0.003(3) -0.007(3) -0.003(3) C14 0.042(4) 0.079(5) 0.081(5) -0.008(3) 0.008(3) 0.000(4) C13 0.055(4) 0.092(5) 0.072(4) 0.002(4) -0.007(3) -0.006(4) C12 0.085(5) 0.094(5) 0.037(3) 0.016(4) 0.002(3) -0.002(3) C9 0.052(4) 0.088(5) 0.075(4) 0.009(4) -0.010(3) -0.028(4) C7 0.086(6) 0.074(5) 0.071(4) -0.029(4) 0.002(4) -0.003(4) C3 0.064(5) 0.079(5) 0.101(5) 0.010(4) -0.007(4) -0.016(4) C8 0.098(6) 0.053(4) 0.087(5) -0.003(5) -0.028(5) 0.000(4) C5 0.056(5) 0.122(7) 0.079(5) -0.035(5) 0.022(4) -0.023(5) C4 0.050(5) 0.130(7) 0.104(6) 0.006(5) 0.008(4) -0.029(6) 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' Br Br -0.2901 2.4595 '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 Br2 Zn1 Br1 . . 123.45(4) ? O1 Zn1 Br2 . . 105.44(12) ? O1 Zn1 Br1 . . 108.21(11) ? O1 Zn1 O2 . . 103.10(16) ? O2 Zn1 Br2 . . 109.17(11) ? O2 Zn1 Br1 . . 105.72(11) ? N1 O1 Zn1 . . 118.1(3) ? N2 O2 Zn1 . . 116.6(3) ? O2 N2 C10 . . 118.5(4) ? C18 N2 O2 . . 120.1(4) ? C18 N2 C10 . . 121.4(5) ? O1 N1 C1 . . 117.1(5) ? C9 N1 O1 . . 120.5(5) ? C9 N1 C1 . . 122.4(6) ? N2 C10 C15 . . 118.6(5) ? N2 C10 C11 . . 120.1(5) ? C11 C10 C15 . . 121.3(5) ? N1 C1 C6 . . 118.0(6) ? C2 C1 N1 . . 120.5(5) ? C2 C1 C6 . . 121.5(6) ? C10 C15 C16 . . 118.6(5) ? C14 C15 C10 . . 117.9(5) ? C14 C15 C16 . . 123.6(5) ? C15 C16 H16 . . 119.8 ? C17 C16 C15 . . 120.3(5) ? C17 C16 H16 . . 119.8 ? N2 C18 H18 . . 119.4 ? N2 C18 C17 . . 121.1(5) ? C17 C18 H18 . . 119.4 ? C16 C17 C18 . . 120.0(5) ? C16 C17 H17 . . 120.0 ? C18 C17 H17 . . 120.0 ? C10 C11 H11 . . 121.0 ? C12 C11 C10 . . 118.0(6) ? C12 C11 H11 . . 121.0 ? C1 C6 C5 . . 116.5(6) ? C7 C6 C1 . . 119.2(6) ? C7 C6 C5 . . 124.2(7) ? C1 C2 H2 . . 120.4 ? C3 C2 C1 . . 119.3(6) ? C3 C2 H2 . . 120.4 ? C15 C14 H14 . . 119.6 ? C13 C14 C15 . . 120.8(6) ? C13 C14 H14 . . 119.6 ? C14 C13 H13 . . 119.9 ? C14 C13 C12 . . 120.2(6) ? C12 C13 H13 . . 119.9 ? C11 C12 C13 . . 121.8(6) ? C11 C12 H12 . . 119.1 ? C13 C12 H12 . . 119.1 ? N1 C9 H9 . . 119.9 ? N1 C9 C8 . . 120.2(6) ? C8 C9 H9 . . 119.9 ? C6 C7 H7 . . 120.0 ? C8 C7 C6 . . 119.9(7) ? C8 C7 H7 . . 120.0 ? C2 C3 H3 . . 119.7 ? C2 C3 C4 . . 120.7(7) ? C4 C3 H3 . . 119.7 ? C9 C8 H8 . . 119.9 ? C7 C8 C9 . . 120.2(7) ? C7 C8 H8 . . 119.9 ? C6 C5 H5 . . 119.7 ? C4 C5 C6 . . 120.5(7) ? C4 C5 H5 . . 119.7 ? C3 C4 H4 . . 119.3 ? C5 C4 C3 . . 121.5(7) ? C5 C4 H4 . . 119.3 ? 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 Br2 . 2.3472(10) ? Zn1 Br1 . 2.3575(8) ? Zn1 O1 . 1.975(3) ? Zn1 O2 . 1.989(4) ? O1 N1 . 1.345(5) ? O2 N2 . 1.339(5) ? N2 C10 . 1.388(6) ? N2 C18 . 1.323(6) ? N1 C1 . 1.386(6) ? N1 C9 . 1.313(7) ? C10 C15 . 1.406(7) ? C10 C11 . 1.402(7) ? C1 C6 . 1.410(7) ? C1 C2 . 1.380(7) ? C15 C16 . 1.408(7) ? C15 C14 . 1.405(7) ? C16 H16 . 0.9300 ? C16 C17 . 1.346(7) ? C18 H18 . 0.9300 ? C18 C17 . 1.387(7) ? C17 H17 . 0.9300 ? C11 H11 . 0.9300 ? C11 C12 . 1.364(8) ? C6 C7 . 1.395(8) ? C6 C5 . 1.422(9) ? C2 H2 . 0.9300 ? C2 C3 . 1.356(8) ? C14 H14 . 0.9300 ? C14 C13 . 1.352(8) ? C13 H13 . 0.9300 ? C13 C12 . 1.392(8) ? C12 H12 . 0.9300 ? C9 H9 . 0.9300 ? C9 C8 . 1.400(9) ? C7 H7 . 0.9300 ? C7 C8 . 1.354(9) ? C3 H3 . 0.9300 ? C3 C4 . 1.378(10) ? C8 H8 . 0.9300 ? C5 H5 . 0.9300 ? C5 C4 . 1.338(9) ? C4 H4 . 0.9300 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_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 . . . . -122.3(4) ? Zn1 O1 N1 C9 . . . . 57.8(6) ? Zn1 O2 N2 C10 . . . . -97.8(4) ? Zn1 O2 N2 C18 . . . . 83.4(5) ? O1 N1 C1 C6 . . . . -178.5(4) ? O1 N1 C1 C2 . . . . 0.7(7) ? O1 N1 C9 C8 . . . . 179.3(5) ? O2 N2 C10 C15 . . . . -178.1(4) ? O2 N2 C10 C11 . . . . -0.3(7) ? O2 N2 C18 C17 . . . . 178.4(5) ? N2 C10 C15 C16 . . . . -0.2(7) ? N2 C10 C15 C14 . . . . -179.7(5) ? N2 C10 C11 C12 . . . . -179.7(5) ? N2 C18 C17 C16 . . . . -0.5(8) ? N1 C1 C6 C7 . . . . -1.6(7) ? N1 C1 C6 C5 . . . . 177.7(5) ? N1 C1 C2 C3 . . . . -178.1(5) ? N1 C9 C8 C7 . . . . 0.1(10) ? C10 N2 C18 C17 . . . . -0.3(8) ? C10 C15 C16 C17 . . . . -0.6(8) ? C10 C15 C14 C13 . . . . -1.7(9) ? C10 C11 C12 C13 . . . . 0.5(9) ? C1 N1 C9 C8 . . . . -0.6(8) ? C1 C6 C7 C8 . . . . 1.1(9) ? C1 C6 C5 C4 . . . . 0.7(9) ? C1 C2 C3 C4 . . . . 0.2(9) ? C15 C10 C11 C12 . . . . -2.0(8) ? C15 C16 C17 C18 . . . . 0.9(9) ? C15 C14 C13 C12 . . . . 0.3(10) ? C16 C15 C14 C13 . . . . 178.8(6) ? C18 N2 C10 C15 . . . . 0.6(7) ? C18 N2 C10 C11 . . . . 178.4(5) ? C11 C10 C15 C16 . . . . -177.9(5) ? C11 C10 C15 C14 . . . . 2.6(8) ? C6 C1 C2 C3 . . . . 1.1(8) ? C6 C7 C8 C9 . . . . -0.3(10) ? C6 C5 C4 C3 . . . . 0.5(11) ? C2 C1 C6 C7 . . . . 179.2(5) ? C2 C1 C6 C5 . . . . -1.5(8) ? C2 C3 C4 C5 . . . . -1.0(11) ? C14 C15 C16 C17 . . . . 178.9(6) ? C14 C13 C12 C11 . . . . 0.4(10) ? C9 N1 C1 C6 . . . . 1.4(7) ? C9 N1 C1 C2 . . . . -179.4(5) ? C7 C6 C5 C4 . . . . 179.9(6) ? C5 C6 C7 C8 . . . . -178.1(6) ? _cod_database_fobs_code 2244112