#------------------------------------------------------------------------------ #$Date: 2021-01-01 10:40:07 +0200 (Fri, 01 Jan 2021) $ #$Revision: 260342 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/23/2022304.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_2022304 loop_ _publ_author_name 'Niu, Xiang-Long' 'Wei, Lin' 'Liu, Jian-Cheng' 'Jia, Wan-He' 'Ma, Jian-Ping' 'Wang, Lei' 'Wang, Jian-Cheng' 'Dong, Yu-Bin' _publ_section_title ; Syntheses and structures of three macrocyclic supramolecular complexes and one Zn^II^-containing coordination polymer generated from a semi-rigid multidentate N-containing ligand ; _journal_coeditor_code OP3008 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 29 _journal_page_last 39 _journal_paper_doi 10.1107/S2053229620016083 _journal_volume 77 _journal_year 2021 _chemical_formula_iupac '[Zn2 Cl4 (C12 H10 N6)2], C H Cl3' _chemical_formula_moiety 'C24 H20 Cl4 N12 Zn2, C H Cl3' _chemical_formula_sum 'C50 H42 Cl14 N24 Zn4' _chemical_formula_weight 1736.85 _chemical_name_systematic 'Bis(\m-4-{2-[(pyridin-3-yl)methyl]-2H-tetrazol-5-yl}pyridine)bis[dichloridozinc(II)] chloroform monosolvate' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/1 _cell_angle_alpha 90 _cell_angle_beta 105.834(9) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 13.414(9) _cell_length_b 18.504(12) _cell_length_c 14.674(10) _cell_measurement_reflns_used 6740 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 25.954 _cell_measurement_theta_min 2.86 _cell_volume 3504(4) _computing_cell_refinement ; APEX2 (Bruker, 2012) ; _computing_data_collection ; APEX2 (Bruker, 2012) ; _computing_data_reduction ; SAINT (Bruker, 2012) ; _computing_publication_material ; SHELXL2018 (Sheldrick, 2015b) ; _computing_structure_refinement ; SHELXL2018 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measurement_device_type 'Bruker APEXII CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0275 _diffrn_reflns_av_unetI/netI 0.0400 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 15365 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.999 _diffrn_reflns_theta_min 1.814 _exptl_absorpt_coefficient_mu 1.941 _exptl_absorpt_correction_T_max 0.4958 _exptl_absorpt_correction_T_min 0.4751 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2012) ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.646 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1736 _exptl_crystal_size_max 0.450 _exptl_crystal_size_mid 0.430 _exptl_crystal_size_min 0.420 _refine_diff_density_max 0.630 _refine_diff_density_min -0.424 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.959 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 428 _refine_ls_number_reflns 6801 _refine_ls_number_restraints 48 _refine_ls_restrained_S_all 0.975 _refine_ls_R_factor_all 0.0586 _refine_ls_R_factor_gt 0.0378 _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^)+(0.0522P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0900 _refine_ls_wR_factor_ref 0.0953 _reflns_number_gt 4796 _reflns_number_total 6801 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file op3008sup1.cif _cod_data_source_block II _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2022304 _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 0.475 _shelx_estimated_absorpt_t_max 0.496 _shelx_hkl_file ; 0 0 -1 0.23 0.06 0 0 -2 317.14 2.55 0 0 -4 151.79 1.78 0 0 -5 1.49 0.31 0 0 -6 93.07 1.59 0 0 -7 -0.17 0.32 0 0 -8 217.47 2.91 0 0 -9 -0.18 0.40 0 0 -10 168.82 2.81 0 0 -11 -0.19 0.43 0 0 -12 10.53 0.91 0 0 -13 -0.23 0.52 0 0 -14 10.65 0.97 0 0 -15 0.30 0.63 0 0 -16 2.64 0.78 0 0 -17 -0.25 0.66 0 0 -18 4.05 0.92 0 -1 0 0.04 0.04 0 -1 -1 1.02 0.11 0 -1 1 1.04 0.10 0 -1 -2 378.73 2.95 0 1 -2 390.68 2.98 0 -1 -3 1014.73 6.74 0 1 -3 1014.88 6.68 0 -1 -4 1263.05 8.22 0 1 -4 1262.28 8.14 0 -1 -5 104.09 1.59 0 1 -5 104.05 1.55 0 -1 -6 1.83 0.36 0 1 -6 1.45 0.35 0 -1 -7 -0.17 0.32 0 1 -7 0.32 0.35 0 -1 -8 7.04 0.61 0 1 -8 6.35 0.60 0 -1 -9 67.68 1.68 0 1 -9 66.63 1.64 0 -1 -10 0.92 0.49 0 1 -10 0.68 0.49 0 -1 -11 0.26 0.44 0 1 -11 0.12 0.45 0 -1 -12 15.08 1.01 0 1 -12 13.44 0.99 0 -1 -13 10.24 0.94 0 1 -13 10.33 0.94 0 -1 -14 1.92 0.71 0 1 -14 1.90 0.65 0 -1 -15 0.15 0.62 0 1 -15 0.27 0.61 0 -1 -16 1.83 0.76 0 1 -16 1.39 0.77 0 -1 -17 -0.15 0.75 0 1 -17 0.16 0.69 0 -1 -18 0.49 0.76 0 -2 0 17.95 0.40 0 -2 -1 6.23 0.27 0 -2 1 6.46 0.25 0 -2 -2 282.30 2.44 0 -2 2 287.59 2.43 0 -2 -3 961.90 6.49 0 2 -3 960.65 6.34 0 -2 -4 0.13 0.25 0 2 -4 -0.36 0.25 0 -2 -5 68.75 1.31 0 2 -5 70.27 1.26 0 -2 -6 69.89 1.43 0 2 -6 70.55 1.38 0 -2 -7 93.12 1.78 0 2 -7 96.53 1.75 0 -2 -8 0.42 0.39 0 2 -8 -0.42 0.38 0 -2 -9 23.30 1.04 0 2 -9 23.92 1.01 0 -2 -10 3.47 0.57 0 2 -10 3.25 0.56 0 -2 -11 12.71 0.90 0 2 -11 12.12 0.86 0 -2 -12 0.87 0.54 0 2 -12 1.04 0.60 0 -2 -13 44.92 1.72 0 2 -13 44.35 1.64 0 -2 -14 1.97 0.67 0 2 -14 2.18 0.66 0 -2 -15 1.24 0.74 0 2 -15 0.75 0.70 0 -2 -16 1.72 0.76 0 2 -16 1.86 0.74 0 -2 -17 2.60 0.83 0 2 -17 2.47 0.81 0 -2 -18 -0.41 0.74 0 -3 0 0.90 0.19 0 -3 1 625.91 4.48 0 -3 -2 242.30 2.32 0 -3 2 248.06 2.26 0 -3 -3 15.23 0.58 0 -3 3 14.64 0.52 0 -3 -4 64.13 1.23 0 3 -4 67.30 1.15 0 -3 -5 26.00 0.85 0 3 -5 25.31 0.78 0 -3 -6 60.31 1.37 0 3 -6 62.97 1.31 0 -3 -7 60.69 1.48 0 3 -7 60.23 1.38 0 -3 -8 30.83 1.13 0 3 -8 28.91 1.04 0 -3 -9 6.66 0.65 0 3 -9 5.18 0.60 0 -3 -10 0.02 0.44 0 3 -10 0.63 0.47 0 -3 -11 0.34 0.48 0 3 -11 -0.14 0.50 0 -3 -12 33.80 1.46 0 3 -12 33.29 1.41 0 -3 -13 3.65 0.70 0 3 -13 4.10 0.74 0 -3 -14 3.35 0.78 0 3 -14 3.70 0.78 0 -3 -15 6.92 0.97 0 3 -15 6.73 0.89 0 -3 -16 -0.19 0.65 0 3 -16 0.38 0.68 0 -3 -17 2.76 0.85 0 3 -17 2.15 0.78 0 -3 -18 0.48 0.81 0 -4 0 1723.73 10.80 0 -4 -1 645.01 4.82 0 -4 1 650.16 4.73 0 -4 -2 475.52 3.91 0 -4 2 462.73 3.70 0 -4 -3 38.19 0.97 0 -4 3 37.62 0.87 0 -4 -4 8.04 0.49 0 -4 4 8.65 0.49 0 -4 -5 0.02 0.30 0 -4 5 0.25 0.27 0 -4 -6 17.22 0.81 0 -4 -7 163.41 2.54 0 4 -7 164.97 2.36 0 -4 -8 22.58 1.01 0 4 -8 21.43 0.93 0 -4 -9 57.07 1.63 0 4 -9 55.49 1.51 0 -4 -10 41.31 1.46 0 4 -10 36.41 1.31 0 -4 -11 49.61 1.67 0 4 -11 49.78 1.60 0 -4 -12 31.50 1.45 0 4 -12 30.31 1.36 0 -4 -13 1.16 0.62 0 4 -13 0.28 0.61 0 -4 -14 0.06 0.59 0 4 -14 0.16 0.64 0 -4 -15 10.25 1.10 0 4 -15 10.34 1.01 0 -4 -16 5.55 0.94 0 4 -16 3.93 0.90 0 -4 -17 -0.14 0.71 0 4 -17 -0.25 0.75 0 -4 -18 -0.63 0.75 0 -5 0 0.50 0.25 0 -5 -1 102.25 1.57 0 -5 1 100.69 1.46 0 -5 -2 66.45 1.29 0 -5 2 63.83 1.17 0 -5 -3 9.40 0.54 0 -5 3 9.80 0.52 0 -5 -4 319.77 3.36 0 -5 4 324.90 3.24 0 -5 -5 20.83 0.87 0 -5 5 18.84 0.77 0 -5 -6 288.77 3.45 0 -5 6 277.28 3.22 0 -5 -7 7.95 0.65 0 -5 7 7.96 0.61 0 -5 -8 6.69 0.65 0 -5 8 7.12 0.63 0 -5 -9 8.10 0.73 0 -5 -10 -0.08 0.43 0 5 -10 -0.34 0.44 0 -5 -11 -0.17 0.52 0 5 -11 -0.14 0.48 0 -5 -12 5.81 0.79 0 5 -12 5.77 0.81 0 -5 -13 8.24 0.91 0 5 -13 9.08 0.90 0 -5 -14 16.01 1.24 0 -5 -15 0.13 0.68 0 -5 -16 6.45 0.99 0 -5 16 5.63 0.83 0 -5 -17 0.47 0.75 0 -6 0 673.31 5.29 0 -6 -1 132.56 1.95 0 -6 1 127.72 1.84 0 -6 -2 2.92 0.45 0 -6 2 3.32 0.39 0 -6 -3 429.17 4.11 0 -6 3 425.30 3.88 0 -6 -4 1.55 0.45 0 -6 4 1.63 0.36 0 -6 -5 7.11 0.62 0 -6 5 6.72 0.53 0 -6 -6 128.26 2.27 0 -6 6 127.88 2.15 0 -6 -7 23.06 1.05 0 -6 7 21.93 0.95 0 -6 -8 25.40 1.14 0 -6 8 25.94 1.07 0 -6 -9 0.53 0.45 0 -6 9 0.21 0.37 0 -6 -10 1.24 0.52 0 -6 10 1.39 0.43 0 -6 -11 2.20 0.61 0 -6 11 1.84 0.48 0 -6 -12 -0.16 0.53 0 -6 12 0.33 0.43 0 -6 -13 9.71 1.00 0 -6 13 7.80 0.81 0 -6 -14 -0.05 0.63 0 -6 14 -0.20 0.52 0 -6 -15 6.63 0.98 0 -6 15 6.23 0.80 0 -6 -16 6.30 1.00 0 -6 16 4.35 0.74 0 -6 -17 1.08 0.79 0 -7 0 -0.17 0.35 0 -7 1 483.23 4.38 0 -7 -2 49.47 1.28 0 -7 2 48.96 1.21 0 -7 -3 516.00 4.83 0 -7 3 508.65 4.59 0 -7 -4 2.35 0.51 0 -7 4 3.64 0.45 0 -7 -5 12.28 0.79 0 -7 5 12.32 0.71 0 -7 -6 0.97 0.47 0 -7 6 0.40 0.36 0 -7 -7 76.41 1.89 0 -7 7 75.24 1.75 0 -7 -8 13.51 0.91 0 -7 8 15.34 0.87 0 -7 -9 0.33 0.45 0 -7 9 0.22 0.40 0 -7 -10 0.14 0.48 0 -7 10 -0.28 0.35 0 -7 -11 8.72 0.88 0 -7 11 7.98 0.76 0 -7 -12 17.62 1.20 0 -7 12 13.32 0.96 0 -7 -13 37.12 1.73 0 -7 13 27.81 1.37 0 -7 -14 0.11 0.65 0 -7 14 -0.27 0.51 0 -7 -15 1.00 0.80 0 -7 15 0.91 0.55 0 -7 -16 0.18 0.72 0 -7 16 -0.14 0.51 0 -7 -17 3.99 0.93 0 -8 0 14.74 0.80 0 -8 -1 241.05 3.08 0 -8 1 250.38 3.08 0 -8 -2 0.10 0.32 0 -8 2 0.02 0.33 0 -8 -3 49.11 1.39 0 -8 3 49.07 1.31 0 -8 -4 13.02 0.83 0 -8 4 12.00 0.71 0 -8 -5 6.84 0.71 0 -8 5 8.01 0.64 0 -8 -6 166.82 2.79 0 -8 6 168.34 2.67 0 -8 -7 0.74 0.50 0 -8 7 0.86 0.42 0 -8 -8 6.18 0.73 0 -8 8 5.93 0.65 0 -8 -9 3.60 0.64 0 -8 9 2.75 0.51 0 -8 -10 3.67 0.65 0 -8 10 2.97 0.56 0 -8 -11 24.06 1.33 0 -8 11 21.59 1.17 0 -8 -12 -0.20 0.56 0 -8 12 -0.13 0.42 0 -8 -13 8.16 0.98 0 -8 13 5.84 0.75 0 -8 -14 5.76 0.95 0 -8 14 4.14 0.75 0 -8 -15 -0.15 0.75 0 -8 15 0.65 0.58 0 -8 -16 6.05 1.02 0 -8 16 4.20 0.77 0 -8 -17 -0.32 0.81 0 -9 0 0.60 0.46 0 -9 -1 0.83 0.45 0 -9 1 1.23 0.44 0 -9 -2 -0.25 0.33 0 -9 2 0.44 0.40 0 -9 -3 18.99 0.97 0 -9 3 21.30 0.94 0 -9 -4 329.26 4.08 0 -9 4 321.22 3.81 0 -9 -5 11.29 0.85 0 -9 5 9.83 0.73 0 -9 -6 163.66 2.90 0 -9 6 158.04 2.69 0 -9 -7 7.99 0.78 0 -9 7 9.95 0.76 0 -9 -8 3.13 0.64 0 -9 8 3.13 0.52 0 -9 -9 13.48 1.00 0 -9 9 12.52 0.87 0 -9 -10 2.49 0.62 0 -9 10 2.28 0.52 0 -9 -11 4.02 0.76 0 -9 11 3.66 0.62 0 -9 -12 0.20 0.59 0 -9 12 -0.13 0.49 0 -9 -13 5.21 0.89 0 -9 13 4.10 0.69 0 -9 -14 16.02 1.33 0 -9 14 12.66 1.04 0 -9 -15 3.11 0.89 0 -9 15 1.78 0.62 0 -9 -16 0.90 0.80 0 -9 -17 0.09 0.78 0 -10 0 336.61 4.08 0 -10 -1 36.93 1.33 0 -10 1 33.51 1.23 0 -10 -2 105.46 2.24 0 -10 2 104.97 2.13 0 -10 -3 31.04 1.25 0 -10 3 32.16 1.21 0 -10 -4 0.80 0.54 0 -10 4 0.92 0.46 0 -10 -5 0.56 0.42 0 -10 5 0.02 0.41 0 -10 -6 9.00 0.78 0 -10 6 9.16 0.75 0 -10 -7 6.15 0.77 0 -10 7 5.93 0.66 0 -10 -8 0.05 0.53 0 -10 8 0.39 0.39 0 -10 -9 0.06 0.56 0 -10 9 0.17 0.40 0 -10 -10 40.86 1.70 0 -10 10 38.74 1.52 0 -10 -11 0.26 0.57 0 -10 11 0.23 0.45 0 -10 -12 5.12 0.84 0 -10 12 3.44 0.66 0 -10 -13 5.11 0.92 0 -10 13 4.02 0.75 0 -10 -14 2.35 0.85 0 -10 14 3.19 0.69 0 -10 -15 10.40 1.22 0 -10 15 7.80 0.94 0 -10 -16 -0.80 0.73 0 -11 0 0.13 0.50 0 -11 -1 145.04 2.74 0 -11 1 146.03 2.70 0 -11 -2 119.19 2.50 0 -11 2 121.67 2.45 0 -11 -3 21.53 1.13 0 -11 3 22.98 1.09 0 -11 -4 12.56 0.94 0 -11 4 14.56 0.91 0 -11 -5 4.55 0.64 0 -11 5 4.96 0.65 0 -11 -6 15.72 1.11 0 -11 6 14.48 0.93 0 -11 -7 -0.09 0.56 0 -11 7 0.14 0.41 0 -11 -8 4.57 0.76 0 -11 8 3.75 0.59 0 -11 -9 6.42 0.86 0 -11 9 6.15 0.73 0 -11 -10 2.67 0.72 0 -11 10 2.65 0.59 0 -11 -11 3.31 0.77 0 -11 11 3.36 0.65 0 -11 -12 33.17 1.71 0 -11 12 30.38 1.49 0 -11 -13 1.10 0.75 0 -11 13 1.38 0.60 0 -11 -14 -0.09 0.73 0 -11 14 -0.40 0.50 0 -11 -15 -0.53 0.74 0 -11 15 0.22 0.55 0 -11 -16 -0.35 0.83 0 -12 0 54.46 1.75 0 -12 -1 2.49 0.66 0 -12 1 3.49 0.64 0 -12 -2 4.31 0.72 0 -12 2 4.66 0.68 0 -12 -3 46.33 1.65 0 -12 3 46.25 1.59 0 -12 -4 15.38 1.07 0 -12 4 16.01 1.00 0 -12 -5 5.40 0.80 0 -12 5 4.74 0.67 0 -12 -6 10.19 0.98 0 -12 6 9.82 0.84 0 -12 -7 22.50 1.31 0 -12 7 22.49 1.19 0 -12 -8 9.06 0.93 0 -12 8 8.48 0.82 0 -12 -9 1.27 0.65 0 -12 9 0.46 0.47 0 -12 -10 0.48 0.63 0 -12 10 0.06 0.53 0 -12 -11 -0.24 0.56 0 -12 11 0.25 0.53 0 -12 -12 -0.03 0.62 0 -12 12 -0.26 0.53 0 -12 -13 3.06 0.89 0 -12 13 1.96 0.69 0 -12 -14 0.27 0.76 0 -12 14 0.21 0.63 0 -12 -15 2.63 0.98 0 -12 15 1.93 0.70 0 -13 0 -0.25 0.52 0 -13 -1 7.82 0.88 0 -13 1 7.72 0.83 0 -13 -2 0.21 0.58 0 -13 2 1.33 0.57 0 -13 -3 52.95 1.83 0 -13 3 55.00 1.82 0 -13 -4 3.31 0.72 0 -13 4 3.59 0.65 0 -13 -5 101.47 2.57 0 -13 5 97.95 2.40 0 -13 -6 7.64 0.92 0 -13 6 6.08 0.76 0 -13 -7 3.77 0.78 0 -13 7 4.08 0.68 0 -13 -8 4.60 0.82 0 -13 8 4.42 0.70 0 -13 -9 26.02 1.51 0 -13 9 24.35 1.34 0 -13 -10 0.47 0.66 0 -13 10 0.14 0.54 0 -13 -11 0.01 0.64 0 -13 11 -0.18 0.52 0 -13 -12 8.64 1.09 0 -13 12 7.18 0.90 0 -13 -13 6.11 1.02 0 -13 13 5.24 0.83 0 -13 -14 0.26 0.73 0 -13 14 0.23 0.64 0 -13 -15 2.26 0.93 0 -14 0 55.50 1.89 0 -14 -1 8.75 0.92 0 -14 1 10.23 0.94 0 -14 -2 7.39 0.88 0 -14 2 7.26 0.84 0 -14 -3 4.29 0.76 0 -14 3 4.98 0.76 0 -14 -4 29.38 1.49 0 -14 4 30.76 1.45 0 -14 -5 0.19 0.63 0 -14 5 0.28 0.55 0 -14 -6 13.99 1.08 0 -14 6 12.24 0.99 0 -14 -7 -0.16 0.63 0 -14 7 -0.87 0.45 0 -14 -8 10.32 1.06 0 -14 8 10.66 0.98 0 -14 -9 9.80 1.05 0 -14 9 9.36 0.95 0 -14 -10 8.75 1.07 0 -14 10 8.28 0.94 0 -14 -11 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1.01 -16 -7 9 2.06 0.94 -16 -7 8 0.76 0.95 -16 -7 7 7.79 1.21 -16 -7 6 0.58 0.94 -16 -7 5 4.81 1.13 -16 -7 4 0.30 0.94 -16 -7 3 0.99 0.98 -16 -7 2 0.55 0.96 -16 -8 7 0.44 0.94 -16 -8 6 0.85 0.94 -16 -8 5 0.17 0.91 -16 -8 4 2.21 0.98 -17 0 4 0.94 0.89 -17 0 3 1.46 0.91 -17 0 2 0.15 0.90 -17 0 1 3.64 1.05 -17 -1 5 0.44 0.86 -17 -1 4 5.79 1.16 -17 -1 3 0.91 0.93 -17 -1 2 0.73 0.95 -17 1 2 0.49 0.89 -17 -2 6 0.14 0.84 -17 -2 5 1.24 0.90 -17 -2 4 0.05 0.86 -17 -2 3 2.13 1.00 -17 -2 2 7.66 1.26 -17 -3 8 0.37 0.88 -17 -3 7 0.18 0.82 -17 -3 6 2.59 0.96 -17 -3 5 4.38 1.14 -17 -3 4 0.33 0.93 -17 -3 3 1.22 1.04 -17 -3 2 0.70 0.97 -17 -4 7 0.51 0.84 -17 -4 6 0.35 0.86 -17 -4 5 2.85 1.03 -17 -4 4 0.94 1.01 -17 -4 3 2.21 1.04 -17 -5 6 0.47 0.93 -17 -5 5 1.38 0.98 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 50712 _shelx_res_file ; TITL 6 in P2(1)/n 6.res created by SHELXL-2018/1 at 15:49:31 on 19-Jan-2019 CELL 0.71073 13.4140 18.5045 14.6740 90.000 105.834 90.000 ZERR 2.00 0.0086 0.0121 0.0096 0.000 0.009 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N Cl Zn UNIT 100 84 48 28 8 OMIT -1.00 52.00 L.S. 8 ACTA BOND $h FMAP 2 PLAN 20 dfix 1.72 0.01 c25 cl5 c25 cl6 c25 cl7 dfix 2.84 0.02 cl5 cl6 cl6 cl7 cl7 cl5 dfix 1.72 0.01 c25' cl5' c25' cl6' c25' cl7' dfix 2.84 0.02 cl5' cl6' cl6' cl7' cl7' cl5' eadp c25 c25' eadp cl5 cl5' eadp cl6 cl6' eadp cl7 cl7' simu 0.01 0.02 3.8 cl5 > cl7 c25 size 0.45 0.43 0.42 conf TEMP 25 WGHT 0.052200 FVAR 0.11048 0.90920 MOLE 1 ZN1 5 0.764579 0.145355 0.400411 11.00000 0.04271 0.04102 = 0.04935 -0.00008 0.01019 0.00221 ZN2 5 -0.048093 -0.069272 0.189122 11.00000 0.04099 0.05206 = 0.04314 -0.00350 0.00976 -0.00295 CL1 4 0.838569 0.052569 0.486955 11.00000 0.07349 0.05506 = 0.05284 0.00872 0.00492 0.01501 CL2 4 0.839817 0.251381 0.414351 11.00000 0.06272 0.04342 = 0.10568 -0.00416 0.02858 -0.00545 CL3 4 -0.094992 -0.136153 0.294451 11.00000 0.05166 0.07781 = 0.05814 0.01589 0.01584 -0.00184 CL4 4 -0.134861 -0.072040 0.037273 11.00000 0.06932 0.07265 = 0.04425 -0.00254 -0.00077 -0.01095 PART 1 CL5 4 0.394212 0.072879 0.157677 21.00000 0.09287 0.07167 = 0.13751 -0.00455 0.00862 0.00353 CL6 4 0.426490 0.223012 0.186087 21.00000 0.10867 0.07982 = 0.13409 -0.02380 0.00990 -0.00890 CL7 4 0.239066 0.161584 0.205853 21.00000 0.09561 0.23973 = 0.12636 -0.06099 0.04638 -0.01555 PART 2 CL5' 4 0.244662 0.085569 0.243077 -21.00000 0.09287 0.07167 = 0.13751 -0.00455 0.00862 0.00353 CL6' 4 0.325174 0.220584 0.201406 -21.00000 0.10867 0.07982 = 0.13409 -0.02380 0.00990 -0.00890 CL7' 4 0.434819 0.091284 0.203674 -21.00000 0.09561 0.23973 = 0.12636 -0.06099 0.04638 -0.01555 PART 0 N1 3 0.469230 -0.091646 0.156734 11.00000 0.03775 0.04690 = 0.05001 -0.00004 0.00975 0.00010 N2 3 0.568882 -0.102708 0.198839 11.00000 0.03910 0.04094 = 0.05255 0.00004 0.01238 -0.00114 N3 3 0.587068 -0.129088 0.284939 11.00000 0.05122 0.08511 = 0.05889 0.02193 0.01071 0.00513 N4 3 0.495380 -0.136257 0.300866 11.00000 0.05273 0.09647 = 0.05819 0.02579 0.01618 0.00409 N5 3 0.716536 0.104772 0.264773 11.00000 0.04415 0.04092 = 0.04715 0.00132 0.00874 -0.00210 N6 3 0.105234 -0.089846 0.198759 11.00000 0.04277 0.05045 = 0.04384 -0.00011 0.01259 -0.00243 N7 3 0.256878 0.133773 0.458616 11.00000 0.04325 0.04512 = 0.05701 -0.00726 0.01549 0.00278 N8 3 0.177115 0.167308 0.475476 11.00000 0.04091 0.04696 = 0.04958 -0.00987 0.01202 0.00018 N9 3 0.195135 0.235421 0.498070 11.00000 0.05279 0.04919 = 0.09851 -0.02783 0.02661 -0.00511 N10 3 0.291151 0.248196 0.495975 11.00000 0.05174 0.05442 = 0.09490 -0.02518 0.02405 -0.00744 N11 3 -0.037411 0.037105 0.231402 11.00000 0.04314 0.04841 = 0.03990 0.00023 0.00832 0.00157 N12 3 0.623807 0.159581 0.428377 11.00000 0.04248 0.04162 = 0.05911 -0.00112 0.01303 0.00015 C1 1 0.425651 -0.112534 0.223169 11.00000 0.04183 0.04615 = 0.04234 0.00258 0.01156 -0.00229 C2 1 0.651471 -0.079821 0.157154 11.00000 0.04029 0.04664 = 0.05653 -0.00605 0.01680 0.00113 AFIX 23 H2A 2 0.634095 -0.093967 0.091031 11.00000 -1.20000 H2B 2 0.715907 -0.103375 0.189841 11.00000 -1.20000 AFIX 0 C3 1 0.707143 0.032748 0.251800 11.00000 0.04101 0.04356 = 0.04385 0.00472 0.01070 0.00187 AFIX 43 H3 2 0.730507 0.002834 0.304227 11.00000 -1.20000 AFIX 0 C4 1 0.664855 0.001277 0.165165 11.00000 0.03361 0.04660 = 0.04745 -0.00046 0.01585 -0.00134 C5 1 0.632665 0.045877 0.088177 11.00000 0.05572 0.06199 = 0.04365 0.00310 0.01181 -0.01115 AFIX 43 H5 2 0.604211 0.026278 0.028358 11.00000 -1.20000 AFIX 0 C6 1 0.642347 0.119441 0.099196 11.00000 0.06664 0.05937 = 0.04948 0.01886 0.00577 -0.01153 AFIX 43 H6 2 0.621160 0.149953 0.047125 11.00000 -1.20000 AFIX 0 C7 1 0.683803 0.147332 0.188301 11.00000 0.05520 0.04321 = 0.06105 0.00851 0.01422 -0.00450 AFIX 43 H7 2 0.689360 0.197199 0.195875 11.00000 -1.20000 AFIX 0 C8 1 0.171490 -0.110430 0.280201 11.00000 0.05477 0.07830 = 0.05161 0.00741 0.02306 -0.00012 AFIX 43 H8 2 0.146138 -0.119355 0.332127 11.00000 -1.20000 AFIX 0 C9 1 0.275547 -0.118913 0.290179 11.00000 0.04826 0.08105 = 0.04770 0.01261 0.01003 0.00168 AFIX 43 H9 2 0.319710 -0.132545 0.348233 11.00000 -1.20000 AFIX 0 C10 1 0.314090 -0.107073 0.213502 11.00000 0.04291 0.04023 = 0.04974 -0.00114 0.01494 -0.00647 C11 1 0.245370 -0.086526 0.129773 11.00000 0.04385 0.08822 = 0.04563 0.00509 0.01783 -0.00293 AFIX 43 H11 2 0.268307 -0.078334 0.076307 11.00000 -1.20000 AFIX 0 C12 1 0.143593 -0.078261 0.125680 11.00000 0.04720 0.08155 = 0.04304 0.00522 0.01122 -0.00326 AFIX 43 H12 2 0.098369 -0.063702 0.068599 11.00000 -1.20000 AFIX 0 C13 1 0.326950 0.185490 0.472093 11.00000 0.04123 0.04263 = 0.04739 -0.00701 0.00972 -0.00093 C14 1 0.075166 0.134149 0.461322 11.00000 0.04281 0.05073 = 0.04747 -0.00473 0.01269 -0.00058 AFIX 23 H14A 2 0.031076 0.165753 0.486070 11.00000 -1.20000 H14B 2 0.082115 0.088720 0.495464 11.00000 -1.20000 AFIX 0 C15 1 0.004946 0.052210 0.323567 11.00000 0.03911 0.04565 = 0.04051 0.00430 0.00936 0.00303 AFIX 43 H15 2 0.020355 0.014009 0.366299 11.00000 -1.20000 AFIX 0 C16 1 0.026475 0.120954 0.357553 11.00000 0.03485 0.04304 = 0.04636 -0.00243 0.01250 0.00258 C17 1 0.001759 0.177493 0.293588 11.00000 0.06070 0.04532 = 0.05876 0.00253 0.01611 0.00190 AFIX 43 H17 2 0.015166 0.224915 0.314294 11.00000 -1.20000 AFIX 0 C18 1 -0.042842 0.163156 0.199012 11.00000 0.07542 0.05564 = 0.05187 0.01625 0.01069 0.00853 AFIX 43 H18 2 -0.060116 0.200606 0.155262 11.00000 -1.20000 AFIX 0 C19 1 -0.061233 0.092714 0.170703 11.00000 0.05652 0.06477 = 0.04285 0.00554 0.00717 0.00406 AFIX 43 H19 2 -0.091406 0.083075 0.106920 11.00000 -1.20000 AFIX 0 C20 1 0.589148 0.224118 0.443253 11.00000 0.04582 0.04773 = 0.06946 -0.00127 0.01605 -0.00474 AFIX 43 H20 2 0.631022 0.264065 0.442610 11.00000 -1.20000 AFIX 0 C21 1 0.493663 0.235107 0.459722 11.00000 0.05765 0.03984 = 0.06737 -0.00799 0.01713 0.00399 AFIX 43 H21 2 0.472561 0.281378 0.470815 11.00000 -1.20000 AFIX 0 C22 1 0.430347 0.176728 0.459481 11.00000 0.04594 0.04560 = 0.04411 -0.00443 0.00938 -0.00065 C23 1 0.466611 0.109137 0.444374 11.00000 0.05473 0.04501 = 0.09536 -0.00461 0.02896 -0.00633 AFIX 43 H23 2 0.426157 0.068333 0.444446 11.00000 -1.20000 AFIX 0 C24 1 0.562692 0.102665 0.429273 11.00000 0.05780 0.04331 = 0.09848 -0.00430 0.03071 0.00396 AFIX 43 H24 2 0.586271 0.056877 0.419261 11.00000 -1.20000 PART 1 AFIX 0 MOLE 2 C25 1 0.332871 0.156667 0.146470 21.00000 0.07669 0.08873 = 0.06953 -0.01534 0.00530 0.00456 AFIX 13 H25 2 0.299781 0.165188 0.079074 21.00000 -1.20000 PART 2 AFIX 0 C25' 1 0.313200 0.129624 0.176025 -21.00000 0.07669 0.08873 = 0.06953 -0.01534 0.00530 0.00456 AFIX 13 H25' 2 0.278858 0.122654 0.108546 -21.00000 -1.20000 PART 0 AFIX 0 HKLF 4 REM 6 in P2(1)/n REM R1 = 0.0378 for 4796 Fo > 4sig(Fo) and 0.0586 for all 6801 data REM 428 parameters refined using 48 restraints END WGHT 0.0522 0.0000 REM Highest difference peak 0.630, deepest hole -0.424, 1-sigma level 0.059 Q1 1 0.3392 0.0754 0.2033 11.00000 0.05 0.63 Q2 1 0.2302 0.1132 0.2267 11.00000 0.05 0.49 Q3 1 0.7793 0.0415 0.5029 11.00000 0.05 0.43 Q4 1 0.7997 0.1960 0.4193 11.00000 0.05 0.40 Q5 1 0.6955 0.1475 0.4208 11.00000 0.05 0.39 Q6 1 -0.0979 -0.0737 -0.0001 11.00000 0.05 0.35 Q7 1 0.7581 0.1413 0.4601 11.00000 0.05 0.34 Q8 1 0.8030 0.0992 0.4343 11.00000 0.05 0.32 Q9 1 0.0256 -0.0698 0.1734 11.00000 0.05 0.30 Q10 1 0.2592 0.0557 0.2674 11.00000 0.05 0.29 Q11 1 0.7239 0.1861 0.3774 11.00000 0.05 0.28 Q12 1 0.1934 0.1890 0.1968 11.00000 0.05 0.28 Q13 1 0.2227 0.1739 0.1809 11.00000 0.05 0.28 Q14 1 0.8374 0.1400 0.3970 11.00000 0.05 0.28 Q15 1 0.8455 0.2339 0.3596 11.00000 0.05 0.27 Q16 1 0.8408 0.2303 0.4720 11.00000 0.05 0.27 Q17 1 -0.1186 -0.0650 0.2032 11.00000 0.05 0.27 Q18 1 -0.0871 -0.1118 0.1619 11.00000 0.05 0.26 Q19 1 0.2927 0.0661 0.2590 11.00000 0.05 0.26 Q20 1 -0.0771 -0.0330 0.1361 11.00000 0.05 0.25 ; _shelx_res_checksum 44853 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 0.76458(3) 0.14536(2) 0.40041(2) 0.04483(11) Uani d 1 . . Zn Zn2 -0.04809(3) -0.06927(2) 0.18912(2) 0.04574(12) Uani d 1 . . Cl Cl1 0.83857(7) 0.05257(5) 0.48696(6) 0.0629(2) Uani d 1 . . Cl Cl2 0.83982(7) 0.25138(5) 0.41435(7) 0.0695(3) Uani d 1 . . Cl Cl3 -0.09499(7) -0.13615(5) 0.29445(6) 0.0624(2) Uani d 1 . . Cl Cl4 -0.13486(8) -0.07204(5) 0.03727(6) 0.0653(3) Uani d 1 . . Cl Cl5 0.39421(12) 0.07288(7) 0.15768(13) 0.1052(5) Uani d 0.9092(16) A 1 Cl Cl6 0.42649(12) 0.22301(8) 0.18609(11) 0.1121(5) Uani d 0.9092(16) A 1 Cl Cl7 0.23907(13) 0.16158(14) 0.20585(13) 0.1507(9) Uani d 0.9092(16) A 1 Cl Cl5' 0.2447(10) 0.0856(7) 0.2431(11) 0.1052(5) Uani d 0.0908(16) A 2 Cl Cl6' 0.3252(13) 0.2206(6) 0.2014(11) 0.1121(5) Uani d 0.0908(16) A 2 Cl Cl7' 0.4348(13) 0.0913(11) 0.2037(15) 0.1507(9) Uani d 0.0908(16) A 2 N N1 0.4692(2) -0.09165(13) 0.15673(17) 0.0453(6) Uani d 1 . . N N2 0.56888(19) -0.10271(13) 0.19884(17) 0.0442(6) Uani d 1 . . N N3 0.5871(2) -0.12909(17) 0.2849(2) 0.0659(8) Uani d 1 . . N N4 0.4954(2) -0.13626(18) 0.3009(2) 0.0689(9) Uani d 1 . . N N5 0.71654(19) 0.10477(13) 0.26477(16) 0.0448(6) Uani d 1 . . N N6 0.1052(2) -0.08985(14) 0.19876(17) 0.0455(6) Uani d 1 . . N N7 0.2569(2) 0.13377(13) 0.45862(18) 0.0481(6) Uani d 1 . . N N8 0.17711(19) 0.16731(14) 0.47548(17) 0.0459(6) Uani d 1 . . N N9 0.1951(2) 0.23542(15) 0.4981(2) 0.0657(8) Uani d 1 . . N N10 0.2912(2) 0.24820(16) 0.4960(2) 0.0662(8) Uani d 1 . . N N11 -0.03741(19) 0.03711(13) 0.23140(16) 0.0444(6) Uani d 1 . . N N12 0.6238(2) 0.15958(14) 0.42838(18) 0.0479(6) Uani d 1 . . C C1 0.4257(2) -0.11253(16) 0.2232(2) 0.0434(7) Uani d 1 . . C C2 0.6515(2) -0.07982(16) 0.1572(2) 0.0471(8) Uani d 1 . . H H2A 0.634095 -0.093967 0.091031 0.057 Uiso calc 1 . . H H2B 0.715907 -0.103375 0.189841 0.057 Uiso calc 1 . . C C3 0.7071(2) 0.03275(16) 0.2518(2) 0.0430(7) Uani d 1 . . H H3 0.730507 0.002834 0.304227 0.052 Uiso calc 1 . . C C4 0.6649(2) 0.00128(16) 0.1652(2) 0.0416(7) Uani d 1 . . C C5 0.6327(3) 0.04588(19) 0.0882(2) 0.0541(8) Uani d 1 . . H H5 0.604211 0.026278 0.028358 0.065 Uiso calc 1 . . C C6 0.6423(3) 0.1194(2) 0.0992(2) 0.0605(9) Uani d 1 . . H H6 0.621160 0.149953 0.047125 0.073 Uiso calc 1 . . C C7 0.6838(3) 0.14733(17) 0.1883(2) 0.0535(8) Uani d 1 . . H H7 0.689360 0.197199 0.195875 0.064 Uiso calc 1 . . C C8 0.1715(3) -0.1104(2) 0.2802(2) 0.0599(9) Uani d 1 . . H H8 0.146138 -0.119355 0.332127 0.072 Uiso calc 1 . . C C9 0.2755(3) -0.1189(2) 0.2902(2) 0.0596(9) Uani d 1 . . H H9 0.319710 -0.132545 0.348233 0.072 Uiso calc 1 . . C C10 0.3141(2) -0.10707(16) 0.2135(2) 0.0438(7) Uani d 1 . . C C11 0.2454(3) -0.0865(2) 0.1298(2) 0.0581(9) Uani d 1 . . H H11 0.268307 -0.078334 0.076307 0.070 Uiso calc 1 . . C C12 0.1436(3) -0.07826(19) 0.1257(2) 0.0575(9) Uani d 1 . . H H12 0.098369 -0.063702 0.068599 0.069 Uiso calc 1 . . C C13 0.3270(2) 0.18549(17) 0.4721(2) 0.0442(7) Uani d 1 . . C C14 0.0752(2) 0.13415(17) 0.4613(2) 0.0469(8) Uani d 1 . . H H14A 0.031076 0.165753 0.486070 0.056 Uiso calc 1 . . H H14B 0.082115 0.088720 0.495464 0.056 Uiso calc 1 . . C C15 0.0049(2) 0.05221(16) 0.3236(2) 0.0421(7) Uani d 1 . . H H15 0.020355 0.014009 0.366299 0.050 Uiso calc 1 . . C C16 0.0265(2) 0.12095(16) 0.3576(2) 0.0411(7) Uani d 1 . . C C17 0.0018(3) 0.17749(18) 0.2936(2) 0.0550(8) Uani d 1 . . H H17 0.015166 0.224915 0.314294 0.066 Uiso calc 1 . . C C18 -0.0428(3) 0.16316(19) 0.1990(2) 0.0623(10) Uani d 1 . . H H18 -0.060116 0.200606 0.155262 0.075 Uiso calc 1 . . C C19 -0.0612(3) 0.0927(2) 0.1707(2) 0.0560(9) Uani d 1 . . H H19 -0.091406 0.083075 0.106920 0.067 Uiso calc 1 . . C C20 0.5891(3) 0.22412(18) 0.4433(2) 0.0543(8) Uani d 1 . . H H20 0.631022 0.264065 0.442610 0.065 Uiso calc 1 . . C C21 0.4937(3) 0.23511(17) 0.4597(2) 0.0549(9) Uani d 1 . . H H21 0.472561 0.281378 0.470815 0.066 Uiso calc 1 . . C C22 0.4303(2) 0.17673(17) 0.4595(2) 0.0458(7) Uani d 1 . . C C23 0.4666(3) 0.10914(19) 0.4444(3) 0.0634(10) Uani d 1 . . H H23 0.426157 0.068333 0.444446 0.076 Uiso calc 1 . . C C24 0.5627(3) 0.10267(19) 0.4293(3) 0.0647(10) Uani d 1 . . H H24 0.586271 0.056877 0.419261 0.078 Uiso calc 1 . . C C25 0.3329(3) 0.1567(2) 0.1465(3) 0.0812(14) Uani d 0.9092(16) A 1 H H25 0.299781 0.165188 0.079074 0.097 Uiso calc 0.9092(16) A 1 C C25' 0.3132(15) 0.1296(8) 0.1760(17) 0.0812(14) Uani d 0.0908(16) A 2 H H25' 0.278858 0.122654 0.108546 0.097 Uiso calc 0.0908(16) A 2 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 0.0427(2) 0.0410(2) 0.0494(2) 0.00221(16) 0.01019(16) -0.00008(15) Zn2 0.0410(2) 0.0521(2) 0.0431(2) -0.00295(17) 0.00976(16) -0.00350(15) Cl1 0.0735(6) 0.0551(5) 0.0528(5) 0.0150(4) 0.0049(4) 0.0087(4) Cl2 0.0627(6) 0.0434(5) 0.1057(7) -0.0055(4) 0.0286(5) -0.0042(5) Cl3 0.0517(5) 0.0778(6) 0.0581(5) -0.0018(4) 0.0158(4) 0.0159(4) Cl4 0.0693(6) 0.0727(6) 0.0442(4) -0.0110(5) -0.0008(4) -0.0025(4) Cl5 0.0929(10) 0.0717(9) 0.1375(13) 0.0035(7) 0.0086(9) -0.0045(8) Cl6 0.1087(12) 0.0798(9) 0.1341(12) -0.0089(8) 0.0099(10) -0.0238(8) Cl7 0.0956(12) 0.240(3) 0.1264(13) -0.0155(13) 0.0464(10) -0.0610(14) Cl5' 0.0929(10) 0.0717(9) 0.1375(13) 0.0035(7) 0.0086(9) -0.0045(8) Cl6' 0.1087(12) 0.0798(9) 0.1341(12) -0.0089(8) 0.0099(10) -0.0238(8) Cl7' 0.0956(12) 0.240(3) 0.1264(13) -0.0155(13) 0.0464(10) -0.0610(14) N1 0.0378(15) 0.0469(15) 0.0500(14) 0.0001(12) 0.0098(12) 0.0000(12) N2 0.0391(16) 0.0409(15) 0.0526(15) -0.0011(12) 0.0124(12) 0.0000(12) N3 0.0512(19) 0.085(2) 0.0589(18) 0.0051(16) 0.0107(15) 0.0219(16) N4 0.0527(19) 0.096(3) 0.0582(18) 0.0041(17) 0.0162(15) 0.0258(16) N5 0.0441(16) 0.0409(15) 0.0472(14) -0.0021(12) 0.0087(12) 0.0013(11) N6 0.0428(15) 0.0505(16) 0.0438(14) -0.0024(12) 0.0126(12) -0.0001(11) N7 0.0433(16) 0.0451(16) 0.0570(16) 0.0028(13) 0.0155(13) -0.0073(12) N8 0.0409(16) 0.0470(16) 0.0496(14) 0.0002(12) 0.0120(12) -0.0099(12) N9 0.053(2) 0.0492(18) 0.099(2) -0.0051(14) 0.0266(17) -0.0278(16) N10 0.052(2) 0.0544(19) 0.095(2) -0.0074(15) 0.0241(17) -0.0252(16) N11 0.0431(15) 0.0484(16) 0.0399(13) 0.0016(12) 0.0083(12) 0.0002(11) N12 0.0425(16) 0.0416(16) 0.0591(16) 0.0001(12) 0.0130(13) -0.0011(12) C1 0.0418(19) 0.0462(18) 0.0423(16) -0.0023(15) 0.0116(15) 0.0026(13) C2 0.0403(18) 0.0466(19) 0.0565(18) 0.0011(14) 0.0168(15) -0.0060(14) C3 0.0410(18) 0.0436(18) 0.0439(16) 0.0019(14) 0.0107(14) 0.0047(13) C4 0.0336(16) 0.0466(18) 0.0474(17) -0.0013(14) 0.0159(14) -0.0005(14) C5 0.056(2) 0.062(2) 0.0436(17) -0.0111(17) 0.0118(16) 0.0031(15) C6 0.067(2) 0.059(2) 0.0495(19) -0.0115(19) 0.0058(17) 0.0189(16) C7 0.055(2) 0.0432(19) 0.061(2) -0.0045(16) 0.0142(17) 0.0085(16) C8 0.055(2) 0.078(3) 0.052(2) -0.0001(19) 0.0231(18) 0.0074(18) C9 0.048(2) 0.081(3) 0.0477(18) 0.0017(19) 0.0100(16) 0.0126(17) C10 0.0429(19) 0.0402(17) 0.0497(18) -0.0065(14) 0.0149(15) -0.0011(14) C11 0.044(2) 0.088(3) 0.0456(18) -0.0029(18) 0.0178(16) 0.0051(17) C12 0.047(2) 0.082(3) 0.0430(18) -0.0033(18) 0.0112(16) 0.0052(16) C13 0.0412(18) 0.0426(18) 0.0474(17) -0.0009(15) 0.0097(14) -0.0070(13) C14 0.0428(19) 0.051(2) 0.0475(17) -0.0006(15) 0.0127(15) -0.0047(14) C15 0.0391(17) 0.0457(18) 0.0405(16) 0.0030(14) 0.0094(13) 0.0043(13) C16 0.0349(17) 0.0430(18) 0.0464(17) 0.0026(14) 0.0125(14) -0.0024(13) C17 0.061(2) 0.0453(19) 0.059(2) 0.0019(17) 0.0161(17) 0.0025(15) C18 0.075(3) 0.056(2) 0.052(2) 0.0085(19) 0.0107(18) 0.0163(16) C19 0.057(2) 0.065(2) 0.0429(18) 0.0041(17) 0.0072(16) 0.0055(16) C20 0.046(2) 0.048(2) 0.069(2) -0.0047(16) 0.0160(17) -0.0013(16) C21 0.058(2) 0.0398(19) 0.067(2) 0.0040(16) 0.0171(18) -0.0080(15) C22 0.046(2) 0.0456(18) 0.0441(16) -0.0006(15) 0.0094(15) -0.0044(13) C23 0.055(2) 0.045(2) 0.095(3) -0.0063(17) 0.029(2) -0.0046(18) C24 0.058(2) 0.043(2) 0.098(3) 0.0040(18) 0.031(2) -0.0043(19) C25 0.077(3) 0.089(4) 0.070(3) 0.005(3) 0.005(2) -0.015(2) C25' 0.077(3) 0.089(4) 0.070(3) 0.005(3) 0.005(2) -0.015(2) 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' N N 0.0061 0.0033 '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' 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 N12 Zn1 N5 . . 100.22(10) ? N12 Zn1 Cl2 . . 106.95(8) ? N5 Zn1 Cl2 . . 115.57(8) ? N12 Zn1 Cl1 . . 106.17(8) ? N5 Zn1 Cl1 . . 104.23(8) ? Cl2 Zn1 Cl1 . . 121.36(5) ? N11 Zn2 N6 . . 99.80(10) ? N11 Zn2 Cl3 . . 109.63(8) ? N6 Zn2 Cl3 . . 108.63(8) ? N11 Zn2 Cl4 . . 107.44(7) ? N6 Zn2 Cl4 . . 107.80(8) ? Cl3 Zn2 Cl4 . . 121.39(5) ? C1 N1 N2 . . 101.7(2) ? N3 N2 N1 . . 113.9(3) ? N3 N2 C2 . . 123.0(3) ? N1 N2 C2 . . 122.8(3) ? N2 N3 N4 . . 105.7(3) ? N3 N4 C1 . . 106.6(3) ? C7 N5 C3 . . 117.7(3) ? C7 N5 Zn1 . . 122.6(2) ? C3 N5 Zn1 . . 119.33(19) ? C12 N6 C8 . . 117.3(3) ? C12 N6 Zn2 . . 121.0(2) ? C8 N6 Zn2 . . 121.5(2) ? N8 N7 C13 . . 102.3(3) ? N9 N8 N7 . . 113.4(3) ? N9 N8 C14 . . 122.8(3) ? N7 N8 C14 . . 123.5(3) ? N8 N9 N10 . . 106.3(3) ? N9 N10 C13 . . 105.9(3) ? C19 N11 C15 . . 117.8(3) ? C19 N11 Zn2 . . 123.3(2) ? C15 N11 Zn2 . . 118.52(19) ? C20 N12 C24 . . 117.8(3) ? C20 N12 Zn1 . . 122.2(2) ? C24 N12 Zn1 . . 120.0(2) ? N1 C1 N4 . . 112.2(3) ? N1 C1 C10 . . 123.5(3) ? N4 C1 C10 . . 124.3(3) ? N2 C2 C4 . . 110.0(2) ? N2 C2 H2A . . 109.7 ? C4 C2 H2A . . 109.7 ? N2 C2 H2B . . 109.7 ? C4 C2 H2B . . 109.7 ? H2A C2 H2B . . 108.2 ? N5 C3 C4 . . 123.3(3) ? N5 C3 H3 . . 118.3 ? C4 C3 H3 . . 118.3 ? C5 C4 C3 . . 117.8(3) ? C5 C4 C2 . . 122.0(3) ? C3 C4 C2 . . 120.2(3) ? C4 C5 C6 . . 120.1(3) ? C4 C5 H5 . . 119.9 ? C6 C5 H5 . . 119.9 ? C5 C6 C7 . . 119.0(3) ? C5 C6 H6 . . 120.5 ? C7 C6 H6 . . 120.5 ? N5 C7 C6 . . 122.0(3) ? N5 C7 H7 . . 119.0 ? C6 C7 H7 . . 119.0 ? N6 C8 C9 . . 122.5(3) ? N6 C8 H8 . . 118.7 ? C9 C8 H8 . . 118.7 ? C8 C9 C10 . . 119.5(3) ? C8 C9 H9 . . 120.3 ? C10 C9 H9 . . 120.3 ? C11 C10 C9 . . 117.7(3) ? C11 C10 C1 . . 121.6(3) ? C9 C10 C1 . . 120.7(3) ? C12 C11 C10 . . 119.5(3) ? C12 C11 H11 . . 120.3 ? C10 C11 H11 . . 120.3 ? N6 C12 C11 . . 123.5(3) ? N6 C12 H12 . . 118.2 ? C11 C12 H12 . . 118.2 ? N7 C13 N10 . . 112.1(3) ? N7 C13 C22 . . 124.4(3) ? N10 C13 C22 . . 123.5(3) ? N8 C14 C16 . . 110.1(2) ? N8 C14 H14A . . 109.6 ? C16 C14 H14A . . 109.6 ? N8 C14 H14B . . 109.6 ? C16 C14 H14B . . 109.6 ? H14A C14 H14B . . 108.2 ? N11 C15 C16 . . 123.3(3) ? N11 C15 H15 . . 118.4 ? C16 C15 H15 . . 118.4 ? C15 C16 C17 . . 117.9(3) ? C15 C16 C14 . . 120.7(3) ? C17 C16 C14 . . 121.4(3) ? C18 C17 C16 . . 119.7(3) ? C18 C17 H17 . . 120.2 ? C16 C17 H17 . . 120.2 ? C19 C18 C17 . . 118.8(3) ? C19 C18 H18 . . 120.6 ? C17 C18 H18 . . 120.6 ? N11 C19 C18 . . 122.6(3) ? N11 C19 H19 . . 118.7 ? C18 C19 H19 . . 118.7 ? N12 C20 C21 . . 123.1(3) ? N12 C20 H20 . . 118.4 ? C21 C20 H20 . . 118.4 ? C22 C21 C20 . . 119.1(3) ? C22 C21 H21 . . 120.5 ? C20 C21 H21 . . 120.5 ? C21 C22 C23 . . 117.9(3) ? C21 C22 C13 . . 121.4(3) ? C23 C22 C13 . . 120.7(3) ? C24 C23 C22 . . 119.5(3) ? C24 C23 H23 . . 120.2 ? C22 C23 H23 . . 120.2 ? N12 C24 C23 . . 122.6(3) ? N12 C24 H24 . . 118.7 ? C23 C24 H24 . . 118.7 ? Cl7 C25 Cl6 . . 110.8(2) ? Cl7 C25 Cl5 . . 113.1(3) ? Cl6 C25 Cl5 . . 108.5(2) ? Cl7 C25 H25 . . 108.1 ? Cl6 C25 H25 . . 108.1 ? Cl5 C25 H25 . . 108.1 ? Cl6' C25' Cl7' . . 109.0(11) ? Cl6' C25' Cl5' . . 111.8(11) ? Cl7' C25' Cl5' . . 106.8(11) ? Cl6' C25' H25' . . 109.7 ? Cl7' C25' H25' . . 109.7 ? Cl5' C25' H25' . . 109.7 ? 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 N12 . 2.056(3) ? Zn1 N5 . 2.059(3) ? Zn1 Cl2 . 2.1902(15) ? Zn1 Cl1 . 2.2041(13) ? Zn2 N11 . 2.057(3) ? Zn2 N6 . 2.058(3) ? Zn2 Cl3 . 2.2016(13) ? Zn2 Cl4 . 2.2152(15) ? Cl5 C25 . 1.742(4) ? Cl6 C25 . 1.739(4) ? Cl7 C25 . 1.717(5) ? Cl5' C25' . 1.724(10) ? Cl6' C25' . 1.722(10) ? Cl7' C25' . 1.723(10) ? N1 C1 . 1.324(4) ? N1 N2 . 1.327(3) ? N2 N3 . 1.314(4) ? N2 C2 . 1.467(4) ? N3 N4 . 1.320(4) ? N4 C1 . 1.336(4) ? N5 C7 . 1.343(4) ? N5 C3 . 1.347(4) ? N6 C12 . 1.327(4) ? N6 C8 . 1.336(4) ? N7 N8 . 1.317(3) ? N7 C13 . 1.318(4) ? N8 N9 . 1.309(4) ? N8 C14 . 1.461(4) ? N9 N10 . 1.318(4) ? N10 C13 . 1.339(4) ? N11 C19 . 1.341(4) ? N11 C15 . 1.346(4) ? N12 C20 . 1.321(4) ? N12 C24 . 1.337(4) ? C1 C10 . 1.468(4) ? C2 C4 . 1.512(4) ? C2 H2A . 0.9700 ? C2 H2B . 0.9700 ? C3 C4 . 1.372(4) ? C3 H3 . 0.9300 ? C4 C5 . 1.370(4) ? C5 C6 . 1.373(5) ? C5 H5 . 0.9300 ? C6 C7 . 1.374(5) ? C6 H6 . 0.9300 ? C7 H7 . 0.9300 ? C8 C9 . 1.372(5) ? C8 H8 . 0.9300 ? C9 C10 . 1.378(4) ? C9 H9 . 0.9300 ? C10 C11 . 1.373(4) ? C11 C12 . 1.359(5) ? C11 H11 . 0.9300 ? C12 H12 . 0.9300 ? C13 C22 . 1.457(4) ? C14 C16 . 1.504(4) ? C14 H14A . 0.9700 ? C14 H14B . 0.9700 ? C15 C16 . 1.368(4) ? C15 H15 . 0.9300 ? C16 C17 . 1.384(4) ? C17 C18 . 1.379(5) ? C17 H17 . 0.9300 ? C18 C19 . 1.370(5) ? C18 H18 . 0.9300 ? C19 H19 . 0.9300 ? C20 C21 . 1.382(5) ? C20 H20 . 0.9300 ? C21 C22 . 1.374(4) ? C21 H21 . 0.9300 ? C22 C23 . 1.382(5) ? C23 C24 . 1.371(5) ? C23 H23 . 0.9300 ? C24 H24 . 0.9300 ? C25 H25 . 0.9800 ? C25' H25' . 0.9800 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _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 C2 H2A Cl2^i^ 2_655 0.97 2.89 3.307(4) 107 yes C14 H14B Cl1^ii^ 3_656 0.97 2.81 3.657(4) 147 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 C1 N1 N2 N3 . . . . 0.5(3) ? C1 N1 N2 C2 . . . . -172.9(3) ? N1 N2 N3 N4 . . . . 0.3(4) ? C2 N2 N3 N4 . . . . 173.6(3) ? N2 N3 N4 C1 . . . . -0.9(4) ? C13 N7 N8 N9 . . . . 0.0(3) ? C13 N7 N8 C14 . . . . 174.2(3) ? N7 N8 N9 N10 . . . . 0.2(4) ? C14 N8 N9 N10 . . . . -174.1(3) ? N8 N9 N10 C13 . . . . -0.3(4) ? N2 N1 C1 N4 . . . . -1.1(3) ? N2 N1 C1 C10 . . . . 176.4(3) ? N3 N4 C1 N1 . . . . 1.3(4) ? N3 N4 C1 C10 . . . . -176.2(3) ? N3 N2 C2 C4 . . . . -98.8(3) ? N1 N2 C2 C4 . . . . 74.0(3) ? C7 N5 C3 C4 . . . . -0.9(5) ? Zn1 N5 C3 C4 . . . . 172.5(2) ? N5 C3 C4 C5 . . . . 1.3(5) ? N5 C3 C4 C2 . . . . -176.6(3) ? N2 C2 C4 C5 . . . . -107.0(3) ? N2 C2 C4 C3 . . . . 70.8(4) ? C3 C4 C5 C6 . . . . -0.6(5) ? C2 C4 C5 C6 . . . . 177.3(3) ? C4 C5 C6 C7 . . . . -0.5(5) ? C3 N5 C7 C6 . . . . -0.3(5) ? Zn1 N5 C7 C6 . . . . -173.4(3) ? C5 C6 C7 N5 . . . . 1.0(5) ? C12 N6 C8 C9 . . . . 0.7(5) ? Zn2 N6 C8 C9 . . . . -174.7(3) ? N6 C8 C9 C10 . . . . -1.1(6) ? C8 C9 C10 C11 . . . . 0.5(5) ? C8 C9 C10 C1 . . . . 177.2(3) ? N1 C1 C10 C11 . . . . 6.9(5) ? N4 C1 C10 C11 . . . . -175.9(3) ? N1 C1 C10 C9 . . . . -169.7(3) ? N4 C1 C10 C9 . . . . 7.5(5) ? C9 C10 C11 C12 . . . . 0.4(5) ? C1 C10 C11 C12 . . . . -176.3(3) ? C8 N6 C12 C11 . . . . 0.3(5) ? Zn2 N6 C12 C11 . . . . 175.7(3) ? C10 C11 C12 N6 . . . . -0.8(6) ? N8 N7 C13 N10 . . . . -0.2(3) ? N8 N7 C13 C22 . . . . -178.2(3) ? N9 N10 C13 N7 . . . . 0.3(4) ? N9 N10 C13 C22 . . . . 178.3(3) ? N9 N8 C14 C16 . . . . 106.6(3) ? N7 N8 C14 C16 . . . . -67.0(4) ? C19 N11 C15 C16 . . . . -1.3(5) ? Zn2 N11 C15 C16 . . . . 172.4(2) ? N11 C15 C16 C17 . . . . 1.0(5) ? N11 C15 C16 C14 . . . . -179.2(3) ? N8 C14 C16 C15 . . . . 116.7(3) ? N8 C14 C16 C17 . . . . -63.5(4) ? C15 C16 C17 C18 . . . . -0.2(5) ? C14 C16 C17 C18 . . . . -180.0(3) ? C16 C17 C18 C19 . . . . -0.3(5) ? C15 N11 C19 C18 . . . . 0.8(5) ? Zn2 N11 C19 C18 . . . . -172.5(3) ? C17 C18 C19 N11 . . . . -0.1(6) ? C24 N12 C20 C21 . . . . 0.2(5) ? Zn1 N12 C20 C21 . . . . 178.3(2) ? N12 C20 C21 C22 . . . . -1.0(5) ? C20 C21 C22 C23 . . . . 1.2(5) ? C20 C21 C22 C13 . . . . -177.1(3) ? N7 C13 C22 C21 . . . . 169.4(3) ? N10 C13 C22 C21 . . . . -8.4(5) ? N7 C13 C22 C23 . . . . -8.9(5) ? N10 C13 C22 C23 . . . . 173.3(3) ? C21 C22 C23 C24 . . . . -0.7(5) ? C13 C22 C23 C24 . . . . 177.6(3) ? C20 N12 C24 C23 . . . . 0.4(5) ? Zn1 N12 C24 C23 . . . . -177.8(3) ? C22 C23 C24 N12 . . . . -0.1(6) ? _cod_database_fobs_code 2022304