#------------------------------------------------------------------------------ #$Date: 2019-08-20 07:07:28 +0300 (Tue, 20 Aug 2019) $ #$Revision: 217609 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021749.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_2021749 loop_ _publ_author_name 'An, Yanyan' 'Lu, Liping' 'Zhu, Miaoli' _publ_section_title ; Three new Zn^II^ coordination polymers constructed from a semi-rigid tricarboxylic acid: structural changes caused by flexibility and luminescence sensing for hexavalent chromate anions ; _journal_coeditor_code SK3729 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first ; ; _journal_paper_doi 10.1107/S2053229619011069 _journal_volume 75 _journal_year 2019 _chemical_formula_iupac '[Zn (C16 H10 O7) (C12 H8 N2) (H2 O)], 2H2 O' _chemical_formula_moiety 'C28 H20 N2 O8 Zn, 2(H2 O)' _chemical_formula_sum 'C28 H24 N2 O10 Zn' _chemical_formula_weight 613.86 _chemical_name_systematic 'catena-Poly[[[aqua(1,10-phenanthroline)zinc(II)]\-m~2~-5-(4-carboxybenzyloxy)isophthalato] dihydrate]' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 78.2230(19) _cell_angle_beta 73.5756(17) _cell_angle_gamma 82.7987(19) _cell_formula_units_Z 2 _cell_length_a 10.1554(5) _cell_length_b 11.4754(6) _cell_length_c 12.0367(6) _cell_measurement_reflns_used 9927 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 37.10 _cell_measurement_theta_min 3.51 _cell_volume 1313.74(12) _computing_cell_refinement ; SAINT (Bruker, 2012) ; _computing_data_collection ; APEX2 (Bruker, 2012) ; _computing_data_reduction ; SAINT (Bruker, 2012) ; _computing_structure_refinement ; SHELXL2014 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXL2014 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0345 _diffrn_reflns_av_unetI/netI 0.0513 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 37436 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 36.936 _diffrn_reflns_theta_min 3.508 _exptl_absorpt_coefficient_mu 0.999 _exptl_absorpt_correction_T_max 0.7473 _exptl_absorpt_correction_T_min 0.6061 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2001) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.552 _exptl_crystal_description sheet _exptl_crystal_F_000 632 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _refine_diff_density_max 1.446 _refine_diff_density_min -0.680 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 380 _refine_ls_number_reflns 13189 _refine_ls_number_restraints 18 _refine_ls_restrained_S_all 1.089 _refine_ls_R_factor_all 0.0905 _refine_ls_R_factor_gt 0.0508 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0646P)^2^+0.5565P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1240 _refine_ls_wR_factor_ref 0.1419 _reflns_number_gt 8829 _reflns_number_total 13189 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file sk3729sup1.cif _cod_data_source_block II _cod_database_code 2021749 _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 0.825 _shelx_estimated_absorpt_t_max 0.907 _shelx_hkl_file ; -2 0 0 1.24 0.14 -2 0 0 0.89 0.13 2 0 0 1.00 0.13 -4 0 0 623.56 15.61 -4 0 0 623.30 15.68 -4 0 0 628.30 15.62 -5 0 0 59.08 1.95 -5 0 0 68.66 1.76 5 0 0 65.45 1.83 5 0 0 64.70 1.73 -6 0 0 -0.51 0.31 -6 0 0 0.13 0.15 6 0 0 -0.12 0.26 6 0 0 0.43 0.22 -7 0 0 20.24 0.89 -7 0 0 22.48 0.80 -7 0 0 20.92 0.87 -7 0 0 20.18 1.00 7 0 0 22.04 0.95 7 0 0 21.37 0.78 -8 0 0 62.43 1.99 -8 0 0 71.03 1.93 -8 0 0 65.29 1.96 -8 0 0 64.94 2.12 8 0 0 67.48 1.87 8 0 0 66.70 2.06 -9 0 0 63.67 2.03 -9 0 0 64.35 1.99 9 0 0 67.90 1.89 -10 0 0 7.00 0.85 -10 0 0 9.11 0.81 10 0 0 8.92 0.66 -11 0 0 4.08 0.56 -11 0 0 5.07 0.65 11 0 0 5.41 0.71 -12 0 0 1.30 0.58 -12 0 0 0.91 0.62 12 0 0 1.15 0.40 -13 0 0 0.06 0.59 -13 0 0 0.14 0.67 13 0 0 0.24 0.42 -14 0 0 1.86 0.77 -14 0 0 1.82 0.82 -15 0 0 0.49 0.98 15 0 0 0.09 0.75 -15 1 0 0.37 0.99 14 -1 0 1.63 0.54 -14 1 0 3.09 0.81 -14 1 0 2.06 0.82 13 -1 0 -0.14 0.42 -13 1 0 -0.49 0.62 -13 1 0 -1.19 0.88 12 -1 0 3.84 0.51 -12 1 0 4.07 0.65 -12 1 0 4.04 0.67 11 -1 0 16.34 1.12 11 -1 0 13.84 0.95 -11 1 0 12.59 1.04 -11 1 0 13.93 1.02 10 -1 0 10.00 0.69 -10 1 0 9.37 0.85 -10 1 0 9.29 0.83 9 -1 0 17.37 0.78 -9 1 0 16.00 0.89 -9 1 0 16.09 0.89 8 -1 0 171.09 4.43 8 -1 0 174.16 4.59 -8 1 0 161.77 4.50 -8 1 0 179.30 4.48 -8 1 0 161.84 4.50 7 -1 0 12.27 0.60 7 -1 0 11.10 0.68 -7 1 0 11.21 0.69 -7 1 0 11.45 0.66 -7 1 0 13.08 0.60 6 -1 0 0.19 0.25 -6 1 0 0.13 0.17 -6 1 0 -0.53 0.30 -6 1 0 0.05 0.26 -6 1 0 0.02 0.26 5 -1 0 127.66 3.23 5 -1 0 127.04 3.32 -5 1 0 123.03 3.29 -5 1 0 121.36 3.26 4 -1 0 108.49 2.72 -4 1 0 104.40 2.80 -4 1 0 105.45 2.72 -4 1 0 104.95 2.75 -4 1 0 103.38 2.76 3 -1 0 2.76 0.25 3 -1 0 2.93 0.30 -3 1 0 2.79 0.22 -3 1 0 2.42 0.31 -3 1 0 2.85 0.30 -3 1 0 2.89 0.24 2 -1 0 15.26 0.45 2 -1 0 13.97 0.47 -2 1 0 14.57 0.48 -2 1 0 15.77 0.44 -2 1 0 14.24 0.43 -2 1 0 14.33 0.48 -2 -1 0 197.98 4.91 -2 -1 0 196.10 4.94 2 1 0 189.31 4.91 2 1 0 198.24 4.94 -3 -1 0 2.28 0.23 3 1 0 1.88 0.22 3 1 0 2.15 0.24 -4 -1 0 234.53 5.92 -4 -1 0 225.93 5.88 4 1 0 235.93 5.91 4 1 0 226.86 5.83 -5 -1 0 38.35 1.07 -5 -1 0 34.72 1.20 5 1 0 35.91 1.05 -6 -1 0 32.52 0.98 -6 -1 0 28.84 1.12 6 1 0 30.53 1.08 -7 -1 0 12.83 0.72 -7 -1 0 13.52 0.63 -7 -1 0 12.26 0.85 7 1 0 14.05 0.62 7 1 0 12.73 0.74 -8 -1 0 0.19 0.22 -8 -1 0 0.31 0.35 -8 -1 0 0.02 0.42 8 1 0 0.34 0.24 8 1 0 0.38 0.39 -9 -1 0 77.67 2.41 -9 -1 0 80.71 2.53 -9 -1 0 78.98 2.31 9 1 0 79.58 2.22 -10 -1 0 3.10 0.48 -10 -1 0 2.49 0.54 10 1 0 4.36 0.66 10 1 0 3.78 0.55 -11 -1 0 -0.57 0.50 -11 -1 0 -0.89 0.43 11 1 0 0.08 0.32 -12 -1 0 14.57 1.08 -12 -1 0 15.74 1.23 12 1 0 14.35 0.91 -13 -1 0 1.26 0.64 -13 -1 0 0.32 0.68 13 1 0 0.53 0.43 -14 -1 0 -0.47 0.74 -14 -1 0 1.03 0.79 14 1 0 -0.18 0.47 -15 -1 0 0.53 0.94 -15 -1 0 1.23 0.92 15 1 0 0.60 0.69 -16 -1 0 3.39 1.27 15 -2 0 6.73 0.99 -15 2 0 7.73 1.15 14 -2 0 0.06 0.68 14 -2 0 0.82 0.54 -14 2 0 0.66 0.74 -14 2 0 0.44 0.77 13 -2 0 3.66 0.55 -13 2 0 3.80 0.70 -13 2 0 4.35 0.73 12 -2 0 18.75 1.03 -12 2 0 18.72 1.18 -12 2 0 19.42 1.28 11 -2 0 9.14 0.81 -11 2 0 10.21 1.05 -11 2 0 10.08 0.90 10 -2 0 1.02 0.36 -10 2 0 2.13 0.44 -10 2 0 1.65 0.56 9 -2 0 3.33 0.39 -9 2 0 3.41 0.48 -9 2 0 3.30 0.52 -9 2 0 3.54 0.46 8 -2 0 189.72 4.88 8 -2 0 193.31 5.00 -8 2 0 181.75 4.89 -8 2 0 180.52 4.94 -8 2 0 186.27 4.87 7 -2 0 -0.47 0.28 7 -2 0 0.17 0.24 -7 2 0 -0.52 0.46 -7 2 0 0.04 0.29 6 -2 0 41.89 1.33 6 -2 0 44.14 1.28 -6 2 0 41.88 1.23 -6 2 0 41.67 1.26 -6 2 0 40.72 1.33 5 -2 0 245.42 6.19 5 -2 0 244.75 6.15 -5 2 0 238.44 6.12 -5 2 0 236.26 6.13 4 -2 0 41.54 1.16 4 -2 0 36.83 1.24 -4 2 0 39.98 1.19 -4 2 0 42.57 1.13 -4 2 0 38.94 1.11 3 -2 0 8.72 0.39 3 -2 0 8.30 0.40 3 -2 0 8.93 0.39 -3 2 0 8.56 0.44 -3 2 0 8.29 0.32 -3 2 0 8.88 0.36 2 -2 0 118.41 3.12 2 -2 0 121.61 3.11 2 -2 0 124.58 3.15 2 -2 0 122.75 3.10 -2 2 0 123.48 3.07 -2 2 0 121.37 3.15 -2 2 0 123.71 3.12 1 -2 0 24.42 0.73 1 -2 0 26.99 0.70 -1 2 0 25.30 0.74 -1 2 0 24.61 0.72 -1 2 0 27.23 0.72 0 -2 0 325.11 8.41 0 2 0 344.16 8.39 0 2 0 337.80 8.39 -1 -2 0 1.49 0.17 -1 -2 0 1.54 0.16 -1 -2 0 1.83 0.19 -1 -2 0 1.19 0.15 1 2 0 1.70 0.17 1 2 0 1.25 0.15 1 2 0 1.50 0.19 1 2 0 1.51 0.16 -2 -2 0 4.39 0.25 -2 -2 0 3.65 0.21 -2 -2 0 3.58 0.29 2 2 0 3.85 0.25 2 2 0 3.76 0.27 -3 -2 0 18.97 0.68 3 2 0 19.96 0.61 3 2 0 19.41 0.66 -4 -2 0 369.21 9.10 -4 -2 0 348.20 9.07 4 2 0 340.54 9.01 4 2 0 376.76 9.09 -5 -2 0 110.91 2.75 -5 -2 0 105.49 2.84 5 2 0 93.69 2.78 5 2 0 101.75 2.77 5 2 0 107.37 2.82 -6 -2 0 19.37 0.89 -6 -2 0 19.78 0.73 6 2 0 19.71 0.82 -7 -2 0 3.23 0.46 -7 -2 0 3.27 0.43 7 2 0 4.62 0.46 7 2 0 3.43 0.55 -8 -2 0 61.12 2.04 -8 -2 0 59.64 1.96 -8 -2 0 66.04 1.86 8 2 0 63.35 2.01 8 2 0 61.89 1.79 8 2 0 61.56 1.94 -9 -2 0 26.22 1.32 -9 -2 0 26.75 1.21 9 2 0 27.49 1.17 9 2 0 26.90 0.98 -10 -2 0 -0.03 0.54 -10 -2 0 -0.28 0.46 10 2 0 0.52 0.30 -11 -2 0 27.19 1.21 -11 -2 0 27.21 1.40 11 2 0 26.38 1.08 -12 -2 0 8.73 0.99 -12 -2 0 11.04 1.22 12 2 0 11.15 0.82 -13 -2 0 -0.59 0.55 -13 -2 0 0.18 0.69 13 2 0 -0.07 0.39 -14 -2 0 0.45 1.65 -14 -2 0 1.09 0.75 14 2 0 1.37 0.51 -15 -2 0 3.54 1.01 -16 -2 0 0.61 1.16 -15 3 0 1.93 1.09 14 -3 0 0.95 0.59 -14 3 0 -0.44 0.78 13 -3 0 17.59 1.15 13 -3 0 17.58 1.18 -13 3 0 18.02 1.44 -13 3 0 17.98 1.25 12 -3 0 8.95 0.83 12 -3 0 8.10 0.92 -12 3 0 8.10 1.14 -12 3 0 11.27 0.98 11 -3 0 3.56 0.50 -11 3 0 4.01 0.54 -11 3 0 3.98 0.64 10 -3 0 2.90 0.44 -10 3 0 3.57 0.56 -10 3 0 3.71 0.49 9 -3 0 9.11 0.74 -9 3 0 10.42 0.66 -9 3 0 9.65 0.70 -9 3 0 11.95 0.88 8 -3 0 74.41 2.23 8 -3 0 75.83 2.18 -8 3 0 72.97 2.38 -8 3 0 75.85 2.12 -8 3 0 74.44 2.25 7 -3 0 28.81 1.09 7 -3 0 30.90 1.07 -7 3 0 30.94 1.03 -7 3 0 29.27 1.14 -7 3 0 29.96 1.01 6 -3 0 45.85 1.42 6 -3 0 47.34 1.44 -6 3 0 45.47 1.34 -6 3 0 45.78 1.47 -6 3 0 48.26 1.36 5 -3 0 26.31 0.90 5 -3 0 26.81 0.82 -5 3 0 26.00 0.96 -5 3 0 26.55 0.81 -5 3 0 26.26 0.83 4 -3 0 92.49 2.49 4 -3 0 95.37 2.43 4 -3 0 93.23 2.49 -4 3 0 86.65 2.60 -4 3 0 94.08 2.40 -4 3 0 97.07 2.46 3 -3 0 1.39 0.20 3 -3 0 1.32 0.24 3 -3 0 1.43 0.18 3 -3 0 1.33 0.22 -3 3 0 1.49 0.23 -3 3 0 1.39 0.18 2 -3 0 57.67 1.51 2 -3 0 57.24 1.56 2 -3 0 57.45 1.58 2 -3 0 56.03 1.51 -2 3 0 56.95 1.58 -2 3 0 57.06 1.51 -2 3 0 59.35 1.54 1 -3 0 35.84 1.01 1 -3 0 36.00 1.04 1 -3 0 37.30 1.04 -1 3 0 37.52 1.00 0 -3 0 2.92 0.17 0 -3 0 2.23 0.25 0 -3 0 2.90 0.26 0 3 0 2.68 0.25 0 3 0 2.69 0.30 -1 -3 0 180.53 4.57 -1 -3 0 181.06 4.60 -1 -3 0 174.62 4.60 -1 -3 0 180.14 4.55 1 3 0 186.56 4.60 1 3 0 178.81 4.57 1 3 0 182.04 4.55 -2 -3 0 19.17 0.63 -2 -3 0 19.59 0.59 -2 -3 0 18.84 0.62 2 3 0 19.17 0.63 2 3 0 19.69 0.62 2 3 0 19.22 0.67 -3 -3 0 34.00 0.93 -3 -3 0 33.10 1.04 -3 -3 0 32.84 1.01 3 3 0 30.04 1.29 3 3 0 34.50 1.00 3 3 0 33.54 0.97 -4 -3 0 607.25 15.13 -4 -3 0 603.62 15.08 4 3 0 615.22 15.14 4 3 0 612.24 15.11 4 3 0 569.95 15.07 -5 -3 0 0.71 0.16 -5 -3 0 0.81 0.31 5 3 0 0.65 0.19 5 3 0 0.86 0.27 5 3 0 1.22 0.27 -6 -3 0 0.19 0.16 -6 -3 0 0.10 0.33 6 3 0 0.32 0.30 6 3 0 -0.08 0.27 6 3 0 0.07 0.23 6 3 0 -0.01 0.18 -7 -3 0 20.99 1.05 -7 -3 0 24.71 0.88 7 3 0 22.67 0.86 7 3 0 22.34 0.98 7 3 0 22.76 0.99 -8 -3 0 22.13 1.13 -8 -3 0 19.94 1.10 8 3 0 21.29 0.86 8 3 0 22.84 1.27 -9 -3 0 8.47 0.89 -9 -3 0 7.75 0.97 9 3 0 9.76 1.02 9 3 0 9.27 0.65 -10 -3 0 8.05 1.11 -10 -3 0 6.11 0.96 10 3 0 7.91 0.69 -11 -3 0 22.59 1.36 11 3 0 23.09 1.03 -12 -3 0 14.70 1.06 -12 -3 0 14.42 1.37 12 3 0 16.35 0.95 -13 -3 0 3.69 0.67 -13 -3 0 4.13 0.86 13 3 0 4.01 0.52 -14 -3 0 3.51 0.78 14 3 0 2.03 0.53 -15 -3 0 2.85 1.11 -16 -3 0 -0.39 1.53 -15 4 0 -0.34 1.36 14 -4 0 3.05 0.75 -14 4 0 2.68 0.91 13 -4 0 15.44 1.22 -13 4 0 15.70 1.09 -13 4 0 16.16 1.49 12 -4 0 0.57 0.48 12 -4 0 1.28 0.45 -12 4 0 1.53 0.51 -12 4 0 -0.65 0.60 11 -4 0 12.97 0.98 11 -4 0 11.31 0.78 -11 4 0 13.51 0.89 -11 4 0 12.38 1.17 10 -4 0 8.08 0.82 10 -4 0 6.11 0.61 -10 4 0 9.28 0.72 -10 4 0 8.16 0.98 9 -4 0 26.86 1.02 9 -4 0 27.96 1.16 -9 4 0 27.98 1.09 -9 4 0 29.30 1.17 -9 4 0 27.11 1.27 8 -4 0 1.83 0.38 8 -4 0 2.13 0.39 -8 4 0 1.68 0.45 -8 4 0 2.96 0.37 -8 4 0 1.80 0.32 7 -4 0 228.12 5.94 7 -4 0 219.11 5.92 7 -4 0 232.28 5.83 -7 4 0 218.03 5.97 -7 4 0 234.87 5.81 -7 4 0 231.00 5.87 6 -4 0 30.37 0.93 6 -4 0 26.85 1.04 6 -4 0 29.43 1.02 -6 4 0 27.59 1.10 -6 4 0 29.95 0.96 -6 4 0 29.19 0.88 5 -4 0 39.97 1.22 5 -4 0 41.49 1.15 5 -4 0 37.56 1.26 -5 4 0 39.54 1.19 -5 4 0 39.85 1.30 4 -4 0 511.24 13.11 4 -4 0 548.22 13.18 4 -4 0 513.61 13.07 -4 4 0 518.35 13.10 -4 4 0 518.66 13.17 3 -4 0 29.65 0.85 3 -4 0 29.23 0.95 3 -4 0 29.07 0.95 3 -4 0 28.66 0.86 -3 4 0 28.47 1.27 -3 4 0 29.96 0.91 2 -4 0 57.53 1.58 2 -4 0 55.98 1.58 2 -4 0 56.30 1.51 -2 4 0 56.56 1.59 -2 4 0 55.73 1.51 1 -4 0 0.16 0.16 1 -4 0 0.15 0.15 -1 4 0 0.34 0.14 -1 4 0 0.16 0.14 -1 4 0 0.21 0.16 -1 4 0 0.11 0.16 0 -4 0 124.37 3.22 0 -4 0 119.68 3.18 0 -4 0 120.19 3.10 0 -4 0 126.42 3.19 0 4 0 124.48 3.19 0 4 0 118.74 3.17 0 4 0 125.17 3.17 0 4 0 123.04 3.22 -1 -4 0 88.34 2.39 -1 -4 0 90.49 2.35 -1 -4 0 87.98 2.31 1 4 0 89.50 2.35 1 4 0 92.99 2.38 1 4 0 88.96 2.30 1 4 0 87.78 2.38 -2 -4 0 0.39 0.16 -2 -4 0 0.54 0.15 2 4 0 0.47 0.15 2 4 0 0.30 0.14 2 4 0 0.55 0.15 -3 -4 0 82.20 2.25 -3 -4 0 85.15 2.20 -3 -4 0 83.01 2.24 3 4 0 79.83 2.23 3 4 0 83.20 2.24 3 4 0 85.62 2.29 -4 -4 0 337.98 8.30 -4 -4 0 336.19 8.23 -4 -4 0 305.11 8.37 4 4 0 339.96 8.30 4 4 0 312.63 8.25 -5 -4 0 1.23 0.22 -5 -4 0 0.48 0.30 -5 -4 0 0.90 0.21 5 4 0 0.39 0.25 5 4 0 0.63 0.20 -6 -4 0 35.53 1.13 -6 -4 0 32.26 1.22 6 4 0 32.85 1.17 6 4 0 33.08 1.09 -7 -4 0 54.19 1.60 -7 -4 0 50.32 1.73 7 4 0 52.12 1.67 7 4 0 49.19 1.56 -8 -4 0 15.55 0.87 -8 -4 0 14.31 1.01 8 4 0 13.89 0.76 -9 -4 0 24.73 1.26 -9 -4 0 26.22 1.34 9 4 0 25.91 1.04 -10 -4 0 48.70 1.94 -10 -4 0 47.16 1.87 10 4 0 46.49 1.55 -11 -4 0 21.43 1.39 -11 -4 0 20.84 1.52 11 4 0 21.35 1.05 -12 -4 0 1.96 0.70 -12 -4 0 2.07 0.53 12 4 0 1.85 0.44 -13 -4 0 22.98 2.00 -13 -4 0 23.37 1.36 13 4 0 23.03 1.21 -14 -4 0 1.63 0.77 -14 -4 0 4.64 1.04 14 4 0 2.95 0.58 -15 -4 0 1.69 1.07 15 4 0 -0.30 0.70 -16 -4 0 3.30 1.21 -15 5 0 -0.52 1.15 14 -5 0 2.80 0.84 -14 5 0 2.28 0.95 13 -5 0 2.34 0.64 -13 5 0 0.67 1.01 12 -5 0 16.88 1.17 12 -5 0 12.99 0.86 -12 5 0 16.98 1.41 -12 5 0 15.51 0.84 11 -5 0 4.42 0.61 11 -5 0 4.94 0.66 -11 5 0 5.57 0.75 -11 5 0 5.07 0.75 10 -5 0 -0.45 0.61 10 -5 0 -0.07 0.32 -10 5 0 -0.24 0.52 9 -5 0 16.57 0.79 9 -5 0 15.53 0.98 -9 5 0 16.05 1.09 -9 5 0 17.60 0.74 8 -5 0 47.94 1.70 8 -5 0 52.58 1.68 8 -5 0 52.09 1.70 -8 5 0 51.76 1.60 -8 5 0 53.03 1.47 -8 5 0 52.16 1.78 7 -5 0 11.26 0.58 7 -5 0 8.43 0.75 7 -5 0 10.61 0.73 -7 5 0 9.78 0.81 -7 5 0 9.93 0.61 6 -5 0 1.04 0.29 6 -5 0 -0.07 0.30 6 -5 0 0.58 0.24 -6 5 0 0.58 0.35 -6 5 0 0.78 0.24 5 -5 0 159.07 4.20 5 -5 0 157.11 4.11 5 -5 0 151.21 4.17 5 -5 0 157.22 4.06 -5 5 0 164.55 4.12 -5 5 0 154.98 4.21 4 -5 0 163.12 4.20 4 -5 0 166.24 4.30 4 -5 0 161.02 4.28 4 -5 0 157.21 4.17 -4 5 0 158.55 4.29 -4 5 0 167.97 4.23 3 -5 0 5.38 0.45 3 -5 0 5.00 0.32 3 -5 0 4.39 0.48 3 -5 0 5.35 0.36 -3 5 0 4.84 0.32 -3 5 0 4.91 0.52 -3 5 0 4.93 0.41 2 -5 0 76.07 2.09 2 -5 0 76.08 2.02 -2 5 0 76.13 2.00 -2 5 0 72.30 2.11 -2 5 0 76.96 2.05 1 -5 0 151.01 3.86 1 -5 0 145.73 3.82 -1 5 0 145.80 3.80 -1 5 0 145.32 3.86 -1 5 0 151.93 3.84 0 -5 0 139.23 3.63 0 -5 0 139.93 3.73 0 -5 0 146.99 3.78 0 -5 0 147.61 3.74 0 5 0 144.87 3.78 0 5 0 144.02 3.73 0 5 0 140.35 3.72 0 5 0 145.31 3.71 -1 -5 0 4.09 0.28 -1 -5 0 4.44 0.39 1 5 0 3.58 0.36 1 5 0 3.75 0.38 1 5 0 4.33 0.26 1 5 0 4.22 0.44 -2 -5 0 2.56 0.35 -2 -5 0 2.41 0.31 -2 -5 0 1.93 0.31 2 5 0 1.76 0.25 2 5 0 2.28 0.33 2 5 0 1.92 0.26 -3 -5 0 242.18 6.27 -3 -5 0 248.69 6.32 3 5 0 241.91 6.29 3 5 0 250.25 6.34 -4 -5 0 27.77 0.95 -4 -5 0 24.88 1.05 -4 -5 0 28.60 0.87 4 5 0 27.27 0.92 4 5 0 27.00 0.93 4 5 0 27.06 0.98 -5 -5 0 5.28 0.40 -5 -5 0 5.55 0.49 -5 -5 0 4.75 0.58 5 5 0 4.90 0.51 5 5 0 5.54 0.58 5 5 0 4.97 0.51 -6 -5 0 31.17 1.21 -6 -5 0 34.06 1.02 -6 -5 0 33.05 1.19 6 5 0 30.62 1.15 6 5 0 31.77 1.20 6 5 0 31.15 1.10 -7 -5 0 0.30 0.22 -7 -5 0 0.08 0.39 -7 -5 0 0.06 0.25 7 5 0 0.05 0.26 7 5 0 -0.03 0.34 7 5 0 0.73 0.39 -8 -5 0 7.80 0.90 -8 -5 0 7.48 0.53 8 5 0 6.91 0.68 8 5 0 7.00 0.67 -9 -5 0 24.19 1.29 -9 -5 0 25.26 0.95 -9 -5 0 26.05 1.37 9 5 0 24.26 1.13 -10 -5 0 3.76 0.70 -10 -5 0 5.04 0.79 -10 -5 0 5.60 0.64 10 5 0 4.83 0.71 -11 -5 0 2.32 0.86 -11 -5 0 1.02 0.71 11 5 0 1.57 0.43 -12 -5 0 4.67 0.91 12 5 0 4.40 0.54 -13 -5 0 2.57 0.96 -13 -5 0 2.54 0.67 13 5 0 3.61 0.55 -14 -5 0 1.80 1.00 -14 -5 0 0.63 0.78 14 5 0 -0.53 0.54 -15 -5 0 4.77 1.22 15 5 0 2.87 0.71 -16 -5 0 0.04 1.39 -15 6 0 1.32 1.21 14 -6 0 1.94 0.81 -14 6 0 -0.07 0.95 13 -6 0 0.03 0.61 -13 6 0 0.49 0.82 12 -6 0 18.20 1.30 -12 6 0 18.94 1.52 11 -6 0 -0.32 0.47 11 -6 0 -0.13 0.38 -11 6 0 0.42 0.65 10 -6 0 -0.64 0.36 10 -6 0 -0.67 0.41 -10 6 0 -0.19 0.56 9 -6 0 7.33 0.99 9 -6 0 6.85 0.88 -9 6 0 9.10 1.03 8 -6 0 11.97 0.66 8 -6 0 8.16 0.86 8 -6 0 11.52 0.78 -8 6 0 11.51 0.97 7 -6 0 6.22 0.73 7 -6 0 8.45 0.61 7 -6 0 7.66 0.54 -7 6 0 7.91 0.82 -7 6 0 6.43 0.59 6 -6 0 0.48 0.33 6 -6 0 0.56 0.26 6 -6 0 0.58 0.27 -6 6 0 0.62 0.39 5 -6 0 77.64 2.24 5 -6 0 74.71 2.08 5 -6 0 73.12 2.22 5 -6 0 73.81 2.06 -5 6 0 78.62 2.14 -5 6 0 75.05 2.24 4 -6 0 111.41 3.11 4 -6 0 113.73 2.98 4 -6 0 115.93 2.99 4 -6 0 113.26 3.13 -4 6 0 110.62 3.12 -4 6 0 115.15 3.05 3 -6 0 59.86 1.64 3 -6 0 63.20 1.70 3 -6 0 61.53 1.81 3 -6 0 61.69 1.80 -3 6 0 58.82 1.81 -3 6 0 61.25 1.83 -3 6 0 60.87 1.74 2 -6 0 103.24 2.69 2 -6 0 101.02 2.76 -2 6 0 102.08 2.71 -2 6 0 98.79 2.66 -2 6 0 100.21 2.76 -2 6 0 100.23 2.80 1 -6 0 368.98 9.10 1 -6 0 346.21 8.95 1 -6 0 350.46 9.06 -1 6 0 358.06 9.09 -1 6 0 366.79 9.08 -1 6 0 357.07 9.14 0 -6 0 3.61 0.26 0 -6 0 3.70 0.45 0 -6 0 4.06 0.41 0 6 0 3.85 0.52 0 6 0 3.74 0.42 0 6 0 3.85 0.38 0 6 0 3.46 0.45 -1 -6 0 64.66 1.79 -1 -6 0 65.60 1.86 -1 -6 0 63.72 1.70 1 6 0 63.97 1.80 1 6 0 62.68 1.85 1 6 0 60.97 1.69 -2 -6 0 84.45 2.40 -2 -6 0 86.63 2.39 -2 -6 0 84.50 2.27 -2 -6 0 85.21 2.31 2 6 0 89.51 2.39 2 6 0 82.57 2.46 2 6 0 85.70 2.27 2 6 0 83.83 2.37 -3 -6 0 41.72 1.27 -3 -6 0 42.73 1.34 -3 -6 0 41.72 1.25 3 6 0 42.40 1.34 3 6 0 40.56 1.31 3 6 0 41.20 1.24 -4 -6 0 6.85 0.46 -4 -6 0 8.88 0.57 -4 -6 0 7.59 0.60 4 6 0 8.29 0.59 4 6 0 6.46 0.59 4 6 0 7.03 0.50 -5 -6 0 185.64 4.74 -5 -6 0 173.53 4.71 -5 -6 0 184.14 4.64 5 6 0 178.34 4.80 5 6 0 177.18 4.70 5 6 0 171.41 4.67 -6 -6 0 0.63 0.37 -6 -6 0 -0.08 0.26 -6 -6 0 0.55 0.24 6 6 0 0.21 0.36 6 6 0 0.72 0.32 6 6 0 0.58 0.26 -7 -6 0 -0.13 0.41 -7 -6 0 0.54 0.26 7 6 0 0.66 0.38 7 6 0 0.11 0.27 -8 -6 0 28.77 1.36 -8 -6 0 31.94 1.08 8 6 0 30.70 1.19 -9 -6 0 29.10 1.46 -9 -6 0 27.27 1.40 -9 -6 0 28.77 1.06 9 6 0 27.45 1.21 9 6 0 27.33 1.20 -10 -6 0 -0.50 0.58 -10 -6 0 -0.30 0.60 -10 -6 0 0.56 0.37 10 6 0 0.41 0.37 -11 -6 0 0.30 0.70 -11 -6 0 0.15 0.76 11 6 0 0.88 0.43 -12 -6 0 6.06 0.95 12 6 0 5.79 0.93 -13 -6 0 0.28 0.84 13 6 0 -0.22 0.51 -14 -6 0 1.17 0.96 -15 -6 0 3.71 1.19 15 6 0 2.18 0.72 14 -7 0 2.19 0.86 -14 7 0 0.18 1.02 13 -7 0 3.18 0.80 -13 7 0 2.27 0.96 12 -7 0 22.31 1.44 -12 7 0 19.46 1.71 11 -7 0 0.82 0.55 -11 7 0 0.65 0.69 10 -7 0 1.07 0.52 -10 7 0 1.35 0.62 9 -7 0 10.74 1.02 -9 7 0 14.54 1.15 8 -7 0 14.72 0.85 8 -7 0 12.19 0.98 8 -7 0 13.76 0.80 -8 7 0 15.60 1.11 7 -7 0 2.68 0.35 7 -7 0 3.15 0.40 7 -7 0 1.90 0.45 -7 7 0 2.71 0.52 6 -7 0 19.44 1.01 6 -7 0 20.28 0.81 6 -7 0 19.95 0.78 -6 7 0 20.52 1.07 -6 7 0 20.15 0.87 5 -7 0 55.05 1.55 5 -7 0 51.71 1.89 5 -7 0 52.79 1.53 5 -7 0 51.20 1.72 -5 7 0 51.46 1.75 -5 7 0 54.75 1.63 4 -7 0 3.09 0.42 4 -7 0 3.55 0.44 4 -7 0 3.73 0.47 4 -7 0 3.46 0.38 -4 7 0 3.40 0.46 -4 7 0 3.52 0.52 3 -7 0 150.00 3.92 3 -7 0 157.67 4.02 3 -7 0 152.40 4.12 -3 7 0 156.92 4.05 -3 7 0 156.36 3.99 -3 7 0 150.14 4.12 -3 7 0 150.03 4.16 2 -7 0 89.79 2.41 2 -7 0 90.56 2.63 -2 7 0 88.50 2.44 -2 7 0 85.92 2.48 -2 7 0 84.24 2.52 1 -7 0 2.05 0.31 1 -7 0 1.76 0.36 1 -7 0 1.92 0.24 -1 7 0 1.88 0.29 -1 7 0 2.26 0.37 -1 7 0 1.60 0.30 0 -7 0 9.76 0.57 0 -7 0 8.12 0.59 0 -7 0 9.28 0.38 0 7 0 8.69 0.67 0 7 0 9.10 0.57 0 7 0 9.36 0.54 0 7 0 9.26 0.61 -1 -7 0 74.04 2.01 -1 -7 0 70.24 2.05 -1 -7 0 67.38 1.87 -1 -7 0 69.18 2.07 1 7 0 73.00 2.01 1 7 0 71.30 2.01 1 7 0 67.63 2.05 -2 -7 0 4.58 0.59 -2 -7 0 4.99 0.46 -2 -7 0 4.33 0.53 -2 -7 0 5.27 0.42 2 7 0 5.39 0.53 2 7 0 5.39 0.53 -3 -7 0 29.30 0.99 -3 -7 0 29.55 1.09 -3 -7 0 29.26 0.99 3 7 0 29.60 1.08 3 7 0 28.40 1.08 3 7 0 28.34 1.00 -4 -7 0 70.78 2.01 -4 -7 0 68.71 2.04 -4 -7 0 72.22 2.20 4 7 0 72.84 2.12 4 7 0 69.07 2.07 -5 -7 0 33.28 1.24 -5 -7 0 34.56 1.14 -5 -7 0 36.38 1.28 5 7 0 34.04 1.23 5 7 0 34.39 1.29 -6 -7 0 3.58 0.37 -6 -7 0 3.54 0.50 -6 -7 0 4.15 0.52 6 7 0 4.53 0.64 -7 -7 0 61.96 1.79 -7 -7 0 56.98 1.96 7 7 0 59.32 1.85 -8 -7 0 17.05 1.12 -8 -7 0 16.99 0.83 8 7 0 17.49 0.97 -9 -7 0 0.17 0.58 -9 -7 0 0.57 0.39 -9 -7 0 0.51 0.60 9 7 0 0.33 0.37 -10 -7 0 3.70 0.76 -10 -7 0 2.32 0.49 -10 -7 0 3.66 0.80 10 7 0 2.84 0.49 -11 -7 0 11.61 1.50 -11 -7 0 12.94 1.43 11 7 0 12.78 1.04 -12 -7 0 0.65 0.82 12 7 0 -0.39 0.46 -13 -7 0 1.42 1.01 13 7 0 1.48 0.59 -14 -7 0 4.10 1.12 14 7 0 2.05 0.71 -15 -7 0 -0.13 1.16 15 7 0 1.46 1.07 -14 8 0 -0.97 1.06 13 -8 0 4.11 0.89 -13 8 0 5.63 1.10 -12 8 0 2.91 0.91 11 -8 0 0.27 0.59 -11 8 0 0.51 0.84 10 -8 0 14.49 1.25 -10 8 0 16.12 1.43 9 -8 0 -0.82 0.45 -9 8 0 0.38 0.60 8 -8 0 1.34 0.48 8 -8 0 1.74 0.48 8 -8 0 1.36 0.39 -8 8 0 1.55 0.59 7 -8 0 16.95 0.85 7 -8 0 19.94 1.01 7 -8 0 16.77 1.09 -7 8 0 17.85 1.16 6 -8 0 16.23 0.74 6 -8 0 18.65 0.79 6 -8 0 15.81 1.01 -6 8 0 17.20 1.08 5 -8 0 0.13 0.24 5 -8 0 0.61 0.34 -5 8 0 0.85 0.43 4 -8 0 1.24 0.25 -4 8 0 1.35 0.33 -4 8 0 1.18 0.26 -4 8 0 0.91 0.38 -4 8 0 0.64 0.34 3 -8 0 53.33 1.70 3 -8 0 51.79 1.42 -3 8 0 52.31 1.61 -3 8 0 50.06 1.75 -3 8 0 51.71 1.71 -3 8 0 53.18 1.52 2 -8 0 8.30 0.78 2 -8 0 11.70 0.67 2 -8 0 10.71 0.42 -2 8 0 8.52 0.80 -2 8 0 10.53 0.76 -2 8 0 11.33 0.56 1 -8 0 77.48 2.21 1 -8 0 74.55 1.96 1 -8 0 74.67 2.18 -1 8 0 78.13 2.17 -1 8 0 75.04 2.28 -1 8 0 72.59 2.19 0 -8 0 53.78 1.64 0 -8 0 51.98 1.42 0 8 0 53.31 1.62 0 8 0 52.33 1.72 0 8 0 50.38 1.63 0 8 0 54.26 1.59 -1 -8 0 70.55 2.12 -1 -8 0 73.12 2.08 -1 -8 0 70.77 1.92 -1 -8 0 72.32 2.17 1 8 0 72.18 2.10 1 8 0 69.50 2.08 1 8 0 68.80 2.14 1 8 0 73.79 2.07 -2 -8 0 70.81 2.13 -2 -8 0 69.62 1.92 -2 -8 0 69.25 2.02 2 8 0 68.39 2.04 2 8 0 67.55 2.02 2 8 0 70.69 2.11 -3 -8 0 273.57 7.08 -3 -8 0 270.98 6.90 3 8 0 270.43 6.83 3 8 0 262.43 6.94 3 8 0 268.13 6.96 3 8 0 256.59 6.86 -4 -8 0 196.90 5.28 -4 -8 0 195.07 5.15 -4 -8 0 194.57 5.15 4 8 0 200.05 5.26 4 8 0 194.57 5.21 4 8 0 197.97 5.12 -5 -8 0 5.19 0.68 -5 -8 0 3.90 0.53 5 8 0 5.29 0.56 5 8 0 6.59 0.74 -6 -8 0 51.53 1.64 -6 -8 0 52.15 1.77 6 8 0 55.89 1.94 6 8 0 53.62 1.72 -7 -8 0 76.35 2.28 -7 -8 0 79.18 2.47 7 8 0 80.88 2.37 -8 -8 0 -0.54 0.37 -8 -8 0 -0.50 0.50 8 8 0 0.32 0.38 -9 -8 0 6.26 0.81 -9 -8 0 6.81 0.83 -9 -8 0 7.95 1.14 9 8 0 9.08 0.94 -10 -8 0 9.50 1.31 -10 -8 0 10.65 1.30 10 8 0 10.91 1.06 10 8 0 9.64 1.03 -11 -8 0 5.07 0.93 -11 -8 0 4.97 0.92 11 8 0 6.26 1.01 -12 -8 0 2.81 0.99 12 8 0 2.87 0.61 -13 -8 0 5.78 1.13 13 8 0 3.77 1.28 -14 -8 0 0.42 1.14 14 8 0 0.63 0.73 -15 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-2 -9 0 109.64 2.90 2 9 0 111.06 3.06 2 9 0 109.73 3.20 2 9 0 106.20 3.03 -3 -9 0 26.30 1.04 -3 -9 0 25.25 1.37 -3 -9 0 26.23 0.99 3 9 0 26.82 0.93 3 9 0 27.39 1.14 3 9 0 25.58 1.15 3 9 0 26.34 1.05 -4 -9 0 64.80 1.94 -4 -9 0 64.25 1.97 4 9 0 66.16 1.91 4 9 0 66.27 2.06 -5 -9 0 16.59 0.89 -5 -9 0 16.15 0.84 5 9 0 15.91 0.81 5 9 0 17.45 0.98 -6 -9 0 24.92 1.08 -6 -9 0 27.21 1.26 6 9 0 27.60 1.20 6 9 0 26.72 1.14 -7 -9 0 12.91 0.88 -7 -9 0 15.47 1.21 7 9 0 16.59 1.02 -8 -9 0 16.70 1.22 -8 -9 0 14.64 1.01 8 9 0 16.72 1.08 -9 -9 0 9.77 1.25 -9 -9 0 8.60 1.21 9 9 0 8.92 1.00 -10 -9 0 0.82 0.72 -10 -9 0 -0.06 0.69 10 9 0 1.04 0.48 -11 -9 0 -0.22 0.82 -11 -9 0 0.23 0.81 11 9 0 0.24 0.53 -12 -9 0 9.22 1.28 12 9 0 8.80 1.27 -13 -9 0 3.70 1.23 13 9 0 3.96 0.75 -14 -9 0 -0.99 1.05 14 9 0 1.74 0.82 -15 -9 0 -1.62 1.58 -13 10 0 0.67 1.19 -12 10 0 5.84 1.17 -11 10 0 5.04 1.05 -10 10 0 1.97 0.84 -8 10 0 8.61 1.37 -8 10 0 10.08 1.32 7 -10 0 0.65 0.38 -7 10 0 0.12 0.59 -7 10 0 -0.30 0.53 6 -10 0 13.74 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1.29 -6 -7 -20 -0.35 1.62 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 68246 _shelx_res_file ; AYY325Zn-2.res created by SHELXL-2014/7 TITL AYY325Zn-2 in P-1 CELL 0.71073 10.15540 11.47540 12.03670 78.2230 73.5756 82.7987 ZERR 2.00 0.00050 0.00060 0.00060 0.0019 0.0017 0.0019 LATT 1 SFAC C H N O Zn UNIT 56 48 4 20 2 L.S. 10 ACTA BOND $H FMAP 2 PLAN 5 CONF SIZE 0.20 0.20 0.10 EQIV $1 x, y+1, z-1 EQIV $2 -x+1, -y+2, -z EQIV $3 -x+1, -y+1, -z+1 EQIV $4 x+1, y, z EQIV $5 -x, -y+1, -z EQIV $6 -x+1, -y+1, -z HTAB O7 O2_$1 HTAB O8 O6_$2 HTAB O8 O3_$3 HTAB O9 O4 HTAB O9 O9_$5 HTAB O9 O1_$6 HTAB O10 O4 HTAB O11 O4_$4 HTAB O11 O9_$6 ISOR 0.002 O9 O10 O11 TEMP 298 WGHT 0.064600 0.556500 FVAR 0.28606 0.59712 MOLE 1 ZN1 5 0.849984 0.373680 0.345392 11.00000 0.02177 0.02539 = 0.03255 -0.00459 -0.01182 0.00015 O1 4 0.739171 0.466097 0.222115 11.00000 0.01950 0.03662 = 0.04399 -0.00108 -0.01208 -0.00262 O2 4 0.606517 0.365214 0.376867 11.00000 0.03419 0.04968 = 0.03897 0.01461 -0.01849 -0.00203 O3 4 0.093112 0.393516 0.422606 11.00000 0.02856 0.04484 = 0.03736 0.00229 -0.00911 -0.01278 O4 4 0.037482 0.427746 0.252507 11.00000 0.02447 0.06345 = 0.04074 -0.01096 -0.01259 -0.01316 O5 4 0.382809 0.810164 -0.001107 11.00000 0.06864 0.02555 = 0.02476 0.00076 -0.01146 0.00050 O6 4 0.381871 1.305003 -0.348146 11.00000 0.08053 0.02961 = 0.04901 0.00158 -0.01936 0.01571 O7 4 0.496891 1.185555 -0.473120 11.00000 0.05171 0.03195 = 0.03838 0.00664 -0.00253 -0.00319 AFIX 3 H7 2 0.511585 1.249019 -0.518779 11.00000 -1.50000 AFIX 0 O8 4 0.797434 0.517787 0.432705 11.00000 0.05340 0.04445 = 0.07178 -0.03382 -0.04254 0.02129 AFIX 3 H8A 2 0.727819 0.554541 0.418271 11.00000 -1.50000 H8B 2 0.823363 0.548471 0.477917 11.00000 -1.50000 AFIX 0 N1 3 0.882748 0.212141 0.272601 11.00000 0.03155 0.03103 = 0.03529 -0.00944 -0.01095 0.00205 N2 3 0.822598 0.239974 0.497441 11.00000 0.02509 0.02847 = 0.03296 -0.00775 -0.01098 0.00167 C1 1 0.621723 0.435338 0.281530 11.00000 0.02253 0.02448 = 0.03182 -0.00435 -0.01359 -0.00009 C2 1 0.498788 0.482641 0.235932 11.00000 0.01840 0.02199 = 0.02403 -0.00214 -0.00867 -0.00148 C3 1 0.370718 0.438869 0.294830 11.00000 0.01950 0.02261 = 0.02372 -0.00047 -0.00751 -0.00241 AFIX 43 H3 2 0.360890 0.383903 0.364579 11.00000 -1.20000 AFIX 0 C4 1 0.257449 0.477012 0.249778 11.00000 0.01964 0.02351 = 0.02886 -0.00490 -0.00966 -0.00172 C5 1 0.273388 0.559316 0.145355 11.00000 0.02478 0.03005 = 0.03062 -0.00238 -0.01539 0.00087 AFIX 43 H5 2 0.198524 0.583723 0.113979 11.00000 -1.20000 AFIX 0 C6 1 0.400145 0.605497 0.087368 11.00000 0.02931 0.02344 = 0.02541 0.00016 -0.01116 -0.00017 C7 1 0.512617 0.566819 0.133042 11.00000 0.02336 0.02336 = 0.02629 0.00029 -0.00763 -0.00465 AFIX 43 H7A 2 0.597541 0.597390 0.094598 11.00000 -1.20000 AFIX 0 C8 1 0.119754 0.428801 0.314884 11.00000 0.01978 0.02557 = 0.03705 -0.00692 -0.00929 -0.00207 C9 1 0.417682 0.691831 -0.026677 11.00000 0.04476 0.02551 = 0.02636 0.00027 -0.01213 0.00159 AFIX 23 H9A 2 0.512181 0.685073 -0.073896 11.00000 -1.20000 H9B 2 0.358186 0.674285 -0.070667 11.00000 -1.20000 AFIX 0 C10 1 0.397136 0.901236 -0.094987 11.00000 0.04339 0.02452 = 0.02600 -0.00004 -0.01197 -0.00058 C11 1 0.439555 0.885917 -0.212283 11.00000 0.04510 0.02342 = 0.02652 -0.00170 -0.00803 0.00187 AFIX 43 H11 2 0.460219 0.809758 -0.230836 11.00000 -1.20000 AFIX 0 C12 1 0.450518 0.985365 -0.300683 11.00000 0.03967 0.02693 = 0.02539 -0.00075 -0.00719 -0.00016 AFIX 43 H12 2 0.480428 0.975613 -0.378946 11.00000 -1.20000 AFIX 0 C13 1 0.417501 1.099517 -0.274217 11.00000 0.03207 0.02450 = 0.03149 0.00069 -0.01144 -0.00024 C14 1 0.374069 1.113707 -0.156614 11.00000 0.05608 0.02371 = 0.03620 -0.00498 -0.01596 0.00037 AFIX 43 H14 2 0.351561 1.189835 -0.138199 11.00000 -1.20000 AFIX 0 C15 1 0.364297 1.015584 -0.067502 11.00000 0.06730 0.02843 = 0.02740 -0.00559 -0.01473 -0.00021 AFIX 43 H15 2 0.335894 1.025612 0.010704 11.00000 -1.20000 AFIX 0 C16 1 0.429234 1.206857 -0.367581 11.00000 0.03322 0.02764 = 0.03573 0.00261 -0.01286 -0.00034 C17 1 0.914007 0.200889 0.160935 11.00000 0.05449 0.04658 = 0.03976 -0.01371 -0.01321 0.00113 AFIX 43 H17 2 0.923627 0.269395 0.103483 11.00000 -1.20000 AFIX 0 C18 1 0.933201 0.089442 0.125913 11.00000 0.07168 0.06232 = 0.05058 -0.03189 -0.01613 0.00618 AFIX 43 H18 2 0.956911 0.084569 0.046416 11.00000 -1.20000 AFIX 0 C19 1 0.916941 -0.011761 0.208952 11.00000 0.05620 0.04483 = 0.07080 -0.03501 -0.02118 0.00785 AFIX 43 H19 2 0.929383 -0.086178 0.186623 11.00000 -1.20000 AFIX 0 C20 1 0.881277 -0.002698 0.328396 11.00000 0.03061 0.03068 = 0.06075 -0.01739 -0.01870 0.00318 C21 1 0.866475 0.112204 0.355793 11.00000 0.02172 0.02671 = 0.04307 -0.01076 -0.01280 0.00168 C22 1 0.832627 0.127234 0.476579 11.00000 0.01923 0.02576 = 0.03854 -0.00504 -0.01110 0.00000 C23 1 0.811289 0.026426 0.566362 11.00000 0.02663 0.03112 = 0.04848 0.00054 -0.01241 -0.00410 C24 1 0.826510 -0.089295 0.535233 11.00000 0.04042 0.02699 = 0.07265 0.00333 -0.01952 -0.00618 AFIX 43 H24 2 0.812805 -0.156206 0.594501 11.00000 -1.20000 AFIX 0 C25 1 0.860117 -0.103444 0.422440 11.00000 0.04198 0.02494 = 0.08118 -0.01248 -0.02389 -0.00101 AFIX 43 H25 2 0.869843 -0.179874 0.404986 11.00000 -1.20000 AFIX 0 C26 1 0.777249 0.046793 0.682884 11.00000 0.04155 0.04822 = 0.04450 0.01020 -0.00981 -0.00769 AFIX 43 H26 2 0.761769 -0.017016 0.745455 11.00000 -1.20000 AFIX 0 C27 1 0.767075 0.160203 0.703632 11.00000 0.05259 0.05542 = 0.03398 -0.00565 -0.00805 0.00125 AFIX 43 H27 2 0.744560 0.174498 0.780347 11.00000 -1.20000 AFIX 0 C28 1 0.790795 0.255033 0.608507 11.00000 0.04564 0.04017 = 0.03518 -0.01108 -0.01088 0.00274 AFIX 43 H28 2 0.783961 0.332104 0.623820 11.00000 -1.20000 PART 1 AFIX 0 O9 4 0.114805 0.406686 -0.001439 21.00000 0.20654 0.21328 = 0.16337 -0.02210 -0.02888 -0.14702 AFIX 3 H9C 2 0.070800 0.445673 0.049062 21.00000 -1.50000 H9D 2 0.144737 0.461010 -0.055587 21.00000 -1.50000 PART 2 AFIX 0 O10 4 0.225602 0.253711 0.095202 -21.00000 0.09893 0.11860 = 0.12201 -0.05122 -0.01087 -0.02114 AFIX 3 H10A 2 0.198769 0.307111 0.048145 -21.00000 -1.50000 H10B 2 0.198247 0.273665 0.160064 -21.00000 -1.50000 PART 0 AFIX 0 O11 4 0.927665 0.701608 0.161321 11.00000 0.14671 0.08132 = 0.16293 -0.00730 0.00173 0.01386 AFIX 3 H11A 2 0.921421 0.629692 0.185164 11.00000 -1.50000 H11B 2 0.895477 0.700872 0.106151 11.00000 -1.50000 AFIX 0 HKLF 4 REM AYY325Zn-2 in P-1 REM R1 = 0.0508 for 8829 Fo > 4sig(Fo) and 0.0905 for all 13189 data REM 380 parameters refined using 18 restraints END WGHT 0.0646 0.5572 REM Highest difference peak 1.446, deepest hole -0.680, 1-sigma level 0.081 Q1 1 0.0398 0.5005 0.0029 11.00000 0.05 1.45 Q2 1 0.1620 0.3699 0.0063 11.00000 0.05 0.91 Q3 1 0.8823 0.6760 0.0908 11.00000 0.05 0.67 Q4 1 0.4596 0.5885 0.1086 11.00000 0.05 0.53 Q5 1 0.4331 0.4591 0.2670 11.00000 0.05 0.52 ; _shelx_res_checksum 67619 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 0.84998(2) 0.37368(2) 0.34539(2) 0.02585(6) Uani d 1 . . O O1 0.73917(12) 0.46610(12) 0.22212(12) 0.0334(3) Uani d 1 . . O O2 0.60652(15) 0.36521(14) 0.37687(13) 0.0425(3) Uani d 1 . . O O3 0.09311(13) 0.39352(13) 0.42261(12) 0.0373(3) Uani d 1 . . O O4 0.03748(13) 0.42775(15) 0.25251(13) 0.0409(3) Uani d 1 . . O O5 0.38281(18) 0.81016(11) -0.00111(11) 0.0410(3) Uani d 1 . . O O6 0.3819(2) 1.30500(13) -0.34815(15) 0.0556(4) Uani d 1 . . O O7 0.49689(17) 1.18555(13) -0.47312(13) 0.0445(3) Uani d 1 . . H H7 0.5116 1.2490 -0.5188 0.067 Uiso d 1 . . O O8 0.79743(17) 0.51779(14) 0.43271(16) 0.0499(4) Uani d 1 . . H H8A 0.7278 0.5545 0.4183 0.075 Uiso d 1 . . H H8B 0.8234 0.5485 0.4779 0.075 Uiso d 1 . . N N1 0.88275(16) 0.21214(14) 0.27260(14) 0.0320(3) Uani d 1 . . N N2 0.82260(14) 0.23997(13) 0.49744(13) 0.0281(3) Uani d 1 . . C C1 0.62172(16) 0.43534(14) 0.28153(14) 0.0252(3) Uani d 1 . . C C2 0.49879(14) 0.48264(13) 0.23593(13) 0.0211(2) Uani d 1 . . C C3 0.37072(15) 0.43887(13) 0.29483(13) 0.0220(2) Uani d 1 . . H H3 0.3609 0.3839 0.3646 0.026 Uiso calc 1 . . C C4 0.25745(15) 0.47701(13) 0.24978(14) 0.0233(3) Uani d 1 . . C C5 0.27339(17) 0.55932(15) 0.14535(15) 0.0275(3) Uani d 1 . . H H5 0.1985 0.5837 0.1140 0.033 Uiso calc 1 . . C C6 0.40015(17) 0.60550(14) 0.08737(14) 0.0261(3) Uani d 1 . . C C7 0.51262(16) 0.56682(13) 0.13304(14) 0.0245(3) Uani d 1 . . H H7A 0.5975 0.5974 0.0946 0.029 Uiso calc 1 . . C C8 0.11975(16) 0.42880(14) 0.31488(15) 0.0269(3) Uani d 1 . . C C9 0.4177(2) 0.69183(15) -0.02668(15) 0.0327(3) Uani d 1 . . H H9A 0.5122 0.6851 -0.0739 0.039 Uiso calc 1 . . H H9B 0.3582 0.6743 -0.0707 0.039 Uiso calc 1 . . C C10 0.3971(2) 0.90124(15) -0.09499(15) 0.0315(3) Uani d 1 . . C C11 0.4396(2) 0.88592(15) -0.21228(15) 0.0328(3) Uani d 1 . . H H11 0.4602 0.8098 -0.2308 0.039 Uiso calc 1 . . C C12 0.4505(2) 0.98537(15) -0.30068(15) 0.0317(3) Uani d 1 . . H H12 0.4804 0.9756 -0.3789 0.038 Uiso calc 1 . . C C13 0.41750(18) 1.09952(15) -0.27422(15) 0.0297(3) Uani d 1 . . C C14 0.3741(2) 1.11371(16) -0.15661(17) 0.0382(4) Uani d 1 . . H H14 0.3516 1.1898 -0.1382 0.046 Uiso calc 1 . . C C15 0.3643(3) 1.01558(17) -0.06750(16) 0.0408(4) Uani d 1 . . H H15 0.3359 1.0256 0.0107 0.049 Uiso calc 1 . . C C16 0.42923(19) 1.20686(16) -0.36758(16) 0.0328(3) Uani d 1 . . C C17 0.9140(3) 0.2009(2) 0.1609(2) 0.0463(5) Uani d 1 . . H H17 0.9236 0.2694 0.1035 0.056 Uiso calc 1 . . C C18 0.9332(3) 0.0894(3) 0.1259(2) 0.0593(7) Uani d 1 . . H H18 0.9569 0.0846 0.0464 0.071 Uiso calc 1 . . C C19 0.9169(3) -0.0118(2) 0.2090(2) 0.0537(6) Uani d 1 . . H H19 0.9294 -0.0862 0.1866 0.064 Uiso calc 1 . . C C20 0.88128(19) -0.00270(17) 0.3284(2) 0.0384(4) Uani d 1 . . C C21 0.86648(16) 0.11220(15) 0.35579(17) 0.0293(3) Uani d 1 . . C C22 0.83263(16) 0.12723(14) 0.47658(16) 0.0274(3) Uani d 1 . . C C23 0.81129(19) 0.02643(17) 0.56636(19) 0.0358(4) Uani d 1 . . C C24 0.8265(2) -0.08929(18) 0.5352(2) 0.0472(5) Uani d 1 . . H H24 0.8128 -0.1562 0.5945 0.057 Uiso calc 1 . . C C25 0.8601(2) -0.10344(17) 0.4224(2) 0.0475(5) Uani d 1 . . H H25 0.8698 -0.1799 0.4050 0.057 Uiso calc 1 . . C C26 0.7772(2) 0.0468(2) 0.6829(2) 0.0474(5) Uani d 1 . . H H26 0.7618 -0.0170 0.7455 0.057 Uiso calc 1 . . C C27 0.7671(3) 0.1602(2) 0.7036(2) 0.0488(5) Uani d 1 . . H H27 0.7446 0.1745 0.7803 0.059 Uiso calc 1 . . C C28 0.7908(2) 0.25503(19) 0.60851(18) 0.0402(4) Uani d 1 . . H H28 0.7840 0.3321 0.6238 0.048 Uiso calc 1 . . O O9 0.1148(8) 0.4067(8) -0.0014(7) 0.188(3) Uani d 0.597(6) A 1 H H9C 0.0708 0.4457 0.0491 0.283 Uiso d 0.597(6) A 1 H H9D 0.1447 0.4610 -0.0556 0.283 Uiso d 0.597(6) A 1 O O10 0.2256(8) 0.2537(7) 0.0952(8) 0.111(3) Uani d 0.403(6) A 2 H H10A 0.1988 0.3071 0.0481 0.167 Uiso d 0.403(6) A 2 H H10B 0.1982 0.2737 0.1601 0.167 Uiso d 0.403(6) A 2 O O11 0.9277(4) 0.7016(3) 0.1613(4) 0.1433(14) Uani d 1 . . H H11A 0.9214 0.6297 0.1852 0.215 Uiso d 1 . . H H11B 0.8955 0.7009 0.1062 0.215 Uiso d 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 0.02177(9) 0.02539(9) 0.03255(10) 0.00015(6) -0.01182(7) -0.00459(7) O1 0.0195(5) 0.0366(6) 0.0440(7) -0.0026(4) -0.0121(5) -0.0011(5) O2 0.0342(7) 0.0497(8) 0.0390(7) -0.0020(6) -0.0185(6) 0.0146(6) O3 0.0286(6) 0.0448(7) 0.0374(7) -0.0128(5) -0.0091(5) 0.0023(5) O4 0.0245(6) 0.0635(9) 0.0407(7) -0.0132(6) -0.0126(5) -0.0110(6) O5 0.0686(10) 0.0255(6) 0.0248(6) 0.0005(6) -0.0115(6) 0.0008(4) O6 0.0805(12) 0.0296(7) 0.0490(9) 0.0157(7) -0.0194(8) 0.0016(6) O7 0.0517(9) 0.0319(7) 0.0384(7) -0.0032(6) -0.0025(6) 0.0066(5) O8 0.0534(9) 0.0444(8) 0.0718(11) 0.0213(7) -0.0425(8) -0.0338(8) N1 0.0316(7) 0.0310(7) 0.0353(7) 0.0020(5) -0.0109(6) -0.0094(6) N2 0.0251(6) 0.0285(6) 0.0330(7) 0.0017(5) -0.0110(5) -0.0077(5) C1 0.0225(6) 0.0245(6) 0.0318(7) -0.0001(5) -0.0136(6) -0.0044(5) C2 0.0184(5) 0.0220(6) 0.0240(6) -0.0015(5) -0.0087(5) -0.0021(5) C3 0.0195(6) 0.0226(6) 0.0237(6) -0.0024(5) -0.0075(5) -0.0005(5) C4 0.0196(6) 0.0235(6) 0.0289(7) -0.0017(5) -0.0097(5) -0.0049(5) C5 0.0248(7) 0.0301(7) 0.0306(7) 0.0009(6) -0.0154(6) -0.0024(6) C6 0.0293(7) 0.0234(6) 0.0254(7) -0.0002(5) -0.0112(6) 0.0002(5) C7 0.0234(6) 0.0234(6) 0.0263(7) -0.0046(5) -0.0076(5) 0.0003(5) C8 0.0198(6) 0.0256(7) 0.0371(8) -0.0021(5) -0.0093(6) -0.0069(6) C9 0.0448(10) 0.0255(7) 0.0264(7) 0.0016(7) -0.0121(7) 0.0003(6) C10 0.0434(9) 0.0245(7) 0.0260(7) -0.0006(6) -0.0120(7) 0.0000(5) C11 0.0451(10) 0.0234(7) 0.0265(7) 0.0019(6) -0.0080(7) -0.0017(5) C12 0.0397(9) 0.0269(7) 0.0254(7) -0.0002(6) -0.0072(6) -0.0008(6) C13 0.0321(8) 0.0245(7) 0.0315(8) -0.0002(6) -0.0114(6) 0.0007(6) C14 0.0561(12) 0.0237(7) 0.0362(9) 0.0004(7) -0.0160(8) -0.0050(6) C15 0.0673(14) 0.0284(8) 0.0274(8) -0.0002(8) -0.0147(8) -0.0056(6) C16 0.0332(8) 0.0276(7) 0.0357(8) -0.0003(6) -0.0129(7) 0.0026(6) C17 0.0545(13) 0.0466(11) 0.0398(10) 0.0011(10) -0.0132(9) -0.0137(9) C18 0.0717(17) 0.0623(15) 0.0506(13) 0.0062(13) -0.0161(12) -0.0319(12) C19 0.0562(14) 0.0448(12) 0.0708(16) 0.0079(10) -0.0212(12) -0.0350(12) C20 0.0306(8) 0.0307(8) 0.0608(12) 0.0032(7) -0.0187(8) -0.0174(8) C21 0.0217(6) 0.0267(7) 0.0431(9) 0.0017(5) -0.0128(6) -0.0108(6) C22 0.0192(6) 0.0258(7) 0.0385(8) 0.0000(5) -0.0111(6) -0.0050(6) C23 0.0266(7) 0.0311(8) 0.0485(10) -0.0041(6) -0.0124(7) 0.0005(7) C24 0.0404(10) 0.0270(8) 0.0726(15) -0.0062(7) -0.0195(10) 0.0033(9) C25 0.0420(10) 0.0249(8) 0.0812(17) -0.0010(7) -0.0239(11) -0.0125(9) C26 0.0415(11) 0.0482(12) 0.0445(11) -0.0077(9) -0.0098(9) 0.0102(9) C27 0.0526(13) 0.0554(13) 0.0340(10) 0.0013(10) -0.0081(9) -0.0057(9) C28 0.0456(11) 0.0402(10) 0.0352(9) 0.0027(8) -0.0109(8) -0.0111(7) O9 0.207(4) 0.213(5) 0.163(5) -0.147(3) -0.029(3) -0.022(3) O10 0.099(4) 0.119(4) 0.122(4) -0.021(3) -0.011(3) -0.051(3) O11 0.147(3) 0.0813(18) 0.163(3) 0.0139(18) 0.002(2) -0.0073(19) 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' 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 O4 Zn1 O8 1_655 . 94.41(7) O4 Zn1 N2 1_655 . 122.07(6) O8 Zn1 N2 . . 96.44(6) O4 Zn1 O1 1_655 . 97.08(5) O8 Zn1 O1 . . 88.62(6) N2 Zn1 O1 . . 139.79(5) O4 Zn1 N1 1_655 . 92.88(6) O8 Zn1 N1 . . 172.36(7) N2 Zn1 N1 . . 77.68(6) O1 Zn1 N1 . . 92.77(6) O4 Zn1 O2 1_655 . 153.78(5) O8 Zn1 O2 . . 85.79(6) N2 Zn1 O2 . . 83.84(5) O1 Zn1 O2 . . 56.69(5) N1 Zn1 O2 . . 88.70(6) C1 O1 Zn1 . . 97.09(10) C1 O2 Zn1 . . 85.35(10) C8 O4 Zn1 . 1_455 114.34(12) C10 O5 C9 . . 116.70(13) C16 O7 H7 . . 109.4 Zn1 O8 H8A . . 109.4 Zn1 O8 H8B . . 139.9 H8A O8 H8B . . 110.6 C17 N1 C21 . . 118.50(17) C17 N1 Zn1 . . 128.40(15) C21 N1 Zn1 . . 113.10(11) C28 N2 C22 . . 117.84(16) C28 N2 Zn1 . . 127.45(13) C22 N2 Zn1 . . 114.63(11) O2 C1 O1 . . 120.74(15) O2 C1 C2 . . 119.67(14) O1 C1 C2 . . 119.58(14) C7 C2 C3 . . 119.74(13) C7 C2 C1 . . 120.44(13) C3 C2 C1 . . 119.77(13) C4 C3 C2 . . 120.35(13) C4 C3 H3 . . 119.8 C2 C3 H3 . . 119.8 C5 C4 C3 . . 119.31(14) C5 C4 C8 . . 121.14(14) C3 C4 C8 . . 119.55(14) C4 C5 C6 . . 120.72(14) C4 C5 H5 . . 119.6 C6 C5 H5 . . 119.6 C7 C6 C5 . . 119.51(14) C7 C6 C9 . . 119.90(15) C5 C6 C9 . . 120.52(15) C6 C7 C2 . . 120.33(14) C6 C7 H7A . . 119.8 C2 C7 H7A . . 119.8 O3 C8 O4 . . 124.34(15) O3 C8 C4 . . 119.68(14) O4 C8 C4 . . 115.98(15) O5 C9 C6 . . 108.48(14) O5 C9 H9A . . 110.0 C6 C9 H9A . . 110.0 O5 C9 H9B . . 110.0 C6 C9 H9B . . 110.0 H9A C9 H9B . . 108.4 O5 C10 C15 . . 115.48(15) O5 C10 C11 . . 124.32(15) C15 C10 C11 . . 120.20(15) C12 C11 C10 . . 119.25(16) C12 C11 H11 . . 120.4 C10 C11 H11 . . 120.4 C11 C12 C13 . . 120.97(16) C11 C12 H12 . . 119.5 C13 C12 H12 . . 119.5 C12 C13 C14 . . 119.27(15) C12 C13 C16 . . 121.70(16) C14 C13 C16 . . 119.02(16) C15 C14 C13 . . 120.45(16) C15 C14 H14 . . 119.8 C13 C14 H14 . . 119.8 C14 C15 C10 . . 119.84(17) C14 C15 H15 . . 120.1 C10 C15 H15 . . 120.1 O6 C16 O7 . . 123.37(17) O6 C16 C13 . . 122.85(18) O7 C16 C13 . . 113.78(15) N1 C17 C18 . . 122.3(2) N1 C17 H17 . . 118.8 C18 C17 H17 . . 118.8 C19 C18 C17 . . 119.6(2) C19 C18 H18 . . 120.2 C17 C18 H18 . . 120.2 C18 C19 C20 . . 119.4(2) C18 C19 H19 . . 120.3 C20 C19 H19 . . 120.3 C19 C20 C21 . . 117.3(2) C19 C20 C25 . . 123.74(19) C21 C20 C25 . . 119.0(2) N1 C21 C20 . . 122.80(18) N1 C21 C22 . . 117.25(14) C20 C21 C22 . . 119.96(17) N2 C22 C23 . . 123.30(17) N2 C22 C21 . . 117.28(15) C23 C22 C21 . . 119.42(16) C22 C23 C26 . . 116.85(18) C22 C23 C24 . . 119.1(2) C26 C23 C24 . . 124.1(2) C25 C24 C23 . . 121.5(2) C25 C24 H24 . . 119.3 C23 C24 H24 . . 119.3 C24 C25 C20 . . 121.09(18) C24 C25 H25 . . 119.5 C20 C25 H25 . . 119.5 C27 C26 C23 . . 119.74(19) C27 C26 H26 . . 120.1 C23 C26 H26 . . 120.1 C26 C27 C28 . . 119.4(2) C26 C27 H27 . . 120.3 C28 C27 H27 . . 120.3 N2 C28 C27 . . 122.9(2) N2 C28 H28 . . 118.5 C27 C28 H28 . . 118.5 H9C O9 H9D . . 100.1 H10A O10 H10B . . 107.3 H11A O11 H11B . . 92.7 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Zn1 O4 1_655 2.0174(13) Zn1 O8 . 2.0724(14) Zn1 N2 . 2.1104(15) Zn1 O1 . 2.1437(13) Zn1 N1 . 2.1583(15) Zn1 O2 . 2.4045(14) O1 C1 . 1.256(2) O2 C1 . 1.242(2) O3 C8 . 1.238(2) O4 C8 . 1.274(2) O4 Zn1 1_455 2.0174(13) O5 C10 . 1.361(2) O5 C9 . 1.433(2) O6 C16 . 1.209(2) O7 C16 . 1.318(2) O7 H7 . 0.8199 O8 H8A . 0.8202 O8 H8B . 0.8197 N1 C17 . 1.320(3) N1 C21 . 1.353(2) N2 C28 . 1.326(2) N2 C22 . 1.354(2) C1 C2 . 1.500(2) C2 C7 . 1.391(2) C2 C3 . 1.394(2) C3 C4 . 1.392(2) C3 H3 . 0.9300 C4 C5 . 1.392(2) C4 C8 . 1.508(2) C5 C6 . 1.392(2) C5 H5 . 0.9300 C6 C7 . 1.390(2) C6 C9 . 1.499(2) C7 H7A . 0.9300 C9 H9A . 0.9700 C9 H9B . 0.9700 C10 C15 . 1.396(2) C10 C11 . 1.396(2) C11 C12 . 1.384(2) C11 H11 . 0.9300 C12 C13 . 1.389(2) C12 H12 . 0.9300 C13 C14 . 1.396(3) C13 C16 . 1.480(2) C14 C15 . 1.380(3) C14 H14 . 0.9300 C15 H15 . 0.9300 C17 C18 . 1.401(3) C17 H17 . 0.9300 C18 C19 . 1.362(4) C18 H18 . 0.9300 C19 C20 . 1.402(3) C19 H19 . 0.9300 C20 C21 . 1.403(2) C20 C25 . 1.433(3) C21 C22 . 1.438(3) C22 C23 . 1.405(2) C23 C26 . 1.407(3) C23 C24 . 1.431(3) C24 C25 . 1.342(4) C24 H24 . 0.9300 C25 H25 . 0.9300 C26 C27 . 1.361(4) C26 H26 . 0.9300 C27 C28 . 1.398(3) C27 H27 . 0.9300 C28 H28 . 0.9300 O9 H9C . 0.8226 O9 H9D . 0.8218 O10 H10A . 0.8212 O10 H10B . 0.8207 O11 H11A . 0.8207 O11 H11B . 0.8208 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 O7 H7 O2 1_564 0.82 1.80 2.5825(19) 159.2 O8 H8A O6 2_675 0.82 2.02 2.786(2) 155.4 O8 H8B O3 2_666 0.82 1.91 2.722(2) 172.1 O9 H9C O4 . 0.82 2.34 2.986(8) 135.3 O9 H9C O9 2_565 0.82 2.48 2.96(2) 118.0 O9 H9D O1 2_665 0.82 2.08 2.849(7) 155.3 O10 H10B O4 . 0.82 2.47 3.125(7) 138.0 O11 H11A O4 1_655 0.82 2.55 3.276(4) 148.0 O11 H11B O9 2_665 0.82 1.97 2.648(8) 140.1 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 Zn1 O2 C1 O1 . 3.35(17) Zn1 O2 C1 C2 . -177.47(13) Zn1 O1 C1 O2 . -3.78(19) Zn1 O1 C1 C2 . 177.04(12) O2 C1 C2 C7 . 176.04(16) O1 C1 C2 C7 . -4.8(2) O2 C1 C2 C3 . -6.2(2) O1 C1 C2 C3 . 172.98(15) C7 C2 C3 C4 . 1.4(2) C1 C2 C3 C4 . -176.34(14) C2 C3 C4 C5 . 0.0(2) C2 C3 C4 C8 . -179.89(14) C3 C4 C5 C6 . -1.4(2) C8 C4 C5 C6 . 178.44(15) C4 C5 C6 C7 . 1.5(2) C4 C5 C6 C9 . 178.47(15) C5 C6 C7 C2 . 0.0(2) C9 C6 C7 C2 . -177.06(14) C3 C2 C7 C6 . -1.4(2) C1 C2 C7 C6 . 176.35(14) Zn1 O4 C8 O3 1_455 4.2(2) Zn1 O4 C8 C4 1_455 -175.78(10) C5 C4 C8 O3 . -153.39(16) C3 C4 C8 O3 . 26.5(2) C5 C4 C8 O4 . 26.5(2) C3 C4 C8 O4 . -153.58(16) C10 O5 C9 C6 . 177.91(16) C7 C6 C9 O5 . -94.92(19) C5 C6 C9 O5 . 88.1(2) C9 O5 C10 C15 . -179.14(19) C9 O5 C10 C11 . 1.7(3) O5 C10 C11 C12 . -179.96(19) C15 C10 C11 C12 . 0.9(3) C10 C11 C12 C13 . -1.2(3) C11 C12 C13 C14 . 0.7(3) C11 C12 C13 C16 . 179.71(18) C12 C13 C14 C15 . 0.2(3) C16 C13 C14 C15 . -178.9(2) C13 C14 C15 C10 . -0.4(3) O5 C10 C15 C14 . -179.3(2) C11 C10 C15 C14 . -0.1(3) C12 C13 C16 O6 . 168.4(2) C14 C13 C16 O6 . -12.6(3) C12 C13 C16 O7 . -12.2(3) C14 C13 C16 O7 . 166.85(19) C21 N1 C17 C18 . -1.2(3) Zn1 N1 C17 C18 . 179.65(19) N1 C17 C18 C19 . 1.2(4) C17 C18 C19 C20 . 0.0(4) C18 C19 C20 C21 . -1.1(3) C18 C19 C20 C25 . 179.2(2) C17 N1 C21 C20 . -0.1(3) Zn1 N1 C21 C20 . 179.23(13) C17 N1 C21 C22 . 179.93(17) Zn1 N1 C21 C22 . -0.77(18) C19 C20 C21 N1 . 1.2(3) C25 C20 C21 N1 . -179.08(17) C19 C20 C21 C22 . -178.81(18) C25 C20 C21 C22 . 0.9(3) C28 N2 C22 C23 . -0.1(2) Zn1 N2 C22 C23 . -176.94(13) C28 N2 C22 C21 . 179.69(16) Zn1 N2 C22 C21 . 2.85(18) N1 C21 C22 N2 . -1.4(2) C20 C21 C22 N2 . 178.62(15) N1 C21 C22 C23 . 178.42(15) C20 C21 C22 C23 . -1.6(2) N2 C22 C23 C26 . 0.3(3) C21 C22 C23 C26 . -179.45(17) N2 C22 C23 C24 . -178.98(16) C21 C22 C23 C24 . 1.2(2) C22 C23 C24 C25 . -0.3(3) C26 C23 C24 C25 . -179.5(2) C23 C24 C25 C20 . -0.4(3) C19 C20 C25 C24 . 179.8(2) C21 C20 C25 C24 . 0.1(3) C22 C23 C26 C27 . -0.2(3) C24 C23 C26 C27 . 179.0(2) C23 C26 C27 C28 . -0.1(4) C22 N2 C28 C27 . -0.2(3) Zn1 N2 C28 C27 . 176.16(16) C26 C27 C28 N2 . 0.3(4) _cod_database_fobs_code 2021749