#------------------------------------------------------------------------------ #$Date: 2019-08-20 07:07:28 +0300 (Tue, 20 Aug 2019) $ #$Revision: 217609 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021748.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_2021748 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 '[Zn6 (C16 H10 O7)2 (C16 H9 O7)2 (O H)2 (H2 O)5], 3H2 O' _chemical_formula_moiety 'C64 H50 O35 Zn6, 3(H2 O)' _chemical_formula_sum 'C64 H56 O38 Zn6' _chemical_formula_weight 1825.30 _chemical_name_systematic ; \ Poly[[pentaaquabis[\m~3~-5-(4-carboxybenzyloxy)isophthalato]bis[\m~6~-5-(4-\ carboxylatobenzyloxy)isophthalato]di-\m~3~-hydroxido-hexazinc(II)] trihydrate] ; _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 106.232(2) _cell_angle_beta 94.712(2) _cell_angle_gamma 100.804(2) _cell_formula_units_Z 2 _cell_length_a 11.1726(8) _cell_length_b 17.3565(12) _cell_length_c 18.1282(12) _cell_measurement_reflns_used 9998 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 28.35 _cell_measurement_theta_min 3.02 _cell_volume 3281.5(4) _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 0.994 _diffrn_measured_fraction_theta_max 0.994 _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 0.0210 _diffrn_reflns_av_unetI/netI 0.0168 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 51284 _diffrn_reflns_theta_full 25.091 _diffrn_reflns_theta_max 25.091 _diffrn_reflns_theta_min 2.991 _exptl_absorpt_coefficient_mu 2.265 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.5540 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2001) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.847 _exptl_crystal_description sheet _exptl_crystal_F_000 1848 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _refine_diff_density_max 2.731 _refine_diff_density_min -1.863 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 968 _refine_ls_number_reflns 11623 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.026 _refine_ls_R_factor_all 0.0371 _refine_ls_R_factor_gt 0.0335 _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^)+(0.0457P)^2^+7.2292P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0888 _refine_ls_wR_factor_ref 0.0917 _reflns_number_gt 10655 _reflns_number_total 11623 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file sk3729sup1.cif _cod_data_source_block I _cod_database_code 2021748 _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 0.660 _shelx_estimated_absorpt_t_max 0.805 _shelx_hkl_file ; -3 0 0 10.28 0.35 -3 0 0 9.86 0.31 3 0 0 10.17 0.33 3 0 0 10.28 0.30 -4 0 0 2.33 0.23 -4 0 0 1.83 0.18 -4 0 0 1.98 0.19 4 0 0 1.79 0.21 4 0 0 2.21 0.17 4 0 0 1.62 0.18 -5 0 0 35.87 0.95 -5 0 0 37.10 0.95 -5 0 0 35.97 1.00 5 0 0 35.55 0.95 5 0 0 37.74 0.93 5 0 0 36.14 1.00 5 0 0 36.48 0.95 -6 0 0 1.58 0.18 -6 0 0 1.87 0.20 -6 0 0 1.37 0.21 6 0 0 1.75 0.21 6 0 0 1.90 0.23 6 0 0 1.32 0.18 6 0 0 2.12 0.31 -7 0 0 20.07 0.72 -7 0 0 19.83 0.66 -7 0 0 21.41 0.67 7 0 0 20.89 0.72 7 0 0 20.35 0.63 7 0 0 20.31 0.61 7 0 0 19.37 0.66 -8 0 0 59.40 1.58 -8 0 0 60.07 1.57 -8 0 0 59.98 1.65 8 0 0 60.24 1.65 8 0 0 59.69 1.54 8 0 0 60.10 1.52 8 0 0 59.27 1.57 -9 0 0 10.89 0.58 -9 0 0 10.58 0.65 -9 0 0 10.89 0.53 -9 0 0 11.07 0.66 9 0 0 9.60 0.48 9 0 0 10.19 0.55 9 0 0 9.46 0.48 9 0 0 9.97 0.62 -10 0 0 5.80 0.54 -10 0 0 6.66 0.48 -10 0 0 6.29 0.51 10 0 0 6.15 0.44 10 0 0 7.28 0.54 10 0 0 6.66 0.43 10 0 0 7.20 0.76 -11 0 0 8.77 0.63 11 0 0 8.27 0.62 11 0 0 8.11 0.51 11 0 0 7.77 0.62 -12 0 0 1.25 0.40 12 0 0 0.81 0.27 12 0 0 0.91 0.35 13 -1 0 34.51 1.10 13 -1 0 36.24 1.22 -13 1 0 34.10 1.25 12 -1 0 6.44 0.50 12 -1 0 6.67 0.64 -12 1 0 5.59 0.65 11 -1 0 26.29 0.89 11 -1 0 28.51 0.98 11 -1 0 28.77 0.87 -11 1 0 27.91 0.99 -11 1 0 27.24 1.08 10 -1 0 1.49 0.24 10 -1 0 1.48 0.30 10 -1 0 1.34 0.33 10 -1 0 1.51 0.24 -10 1 0 1.31 0.27 -10 1 0 1.32 0.31 -10 1 0 1.27 0.28 -10 1 0 1.53 0.34 9 -1 0 208.67 5.12 9 -1 0 210.08 5.10 9 -1 0 212.87 5.07 9 -1 0 222.32 5.22 -9 1 0 205.07 5.12 -9 1 0 208.06 5.20 -9 1 0 215.19 5.12 -9 1 0 213.54 5.12 8 -1 0 26.15 0.78 8 -1 0 25.83 0.82 8 -1 0 26.23 0.77 8 -1 0 27.22 0.90 -8 1 0 26.28 0.83 -8 1 0 27.14 0.82 -8 1 0 27.29 0.81 -8 1 0 25.92 0.91 7 -1 0 41.31 1.17 7 -1 0 40.33 1.08 7 -1 0 40.68 1.06 7 -1 0 39.26 1.10 -7 1 0 40.41 1.17 -7 1 0 41.45 1.11 -7 1 0 41.10 1.11 -7 1 0 40.33 1.10 6 -1 0 9.78 0.53 6 -1 0 11.08 0.41 6 -1 0 11.02 0.48 6 -1 0 11.53 0.38 -6 1 0 11.03 0.40 -6 1 0 10.63 0.48 -6 1 0 10.68 0.41 5 -1 0 193.96 4.62 5 -1 0 194.77 4.62 5 -1 0 198.85 4.68 -5 1 0 196.56 4.62 -5 1 0 196.07 4.67 -5 1 0 187.18 4.62 4 -1 0 8.50 0.29 4 -1 0 8.53 0.34 4 -1 0 8.32 0.30 -4 1 0 8.82 0.35 -4 1 0 8.59 0.29 -4 1 0 8.92 0.30 3 -1 0 116.76 3.00 3 -1 0 127.91 2.98 -3 1 0 129.39 3.01 -3 1 0 121.50 2.97 2 -1 0 20.24 0.52 2 -1 0 21.29 0.52 -2 1 0 20.66 0.55 -2 1 0 20.37 0.52 -2 1 0 21.44 0.52 -2 -1 0 18.45 0.48 -2 -1 0 17.34 0.47 -2 -1 0 18.29 0.46 2 1 0 18.07 0.49 2 1 0 18.08 0.47 2 1 0 18.51 0.46 -4 -1 0 3.59 0.22 -4 -1 0 3.58 0.26 -4 -1 0 3.56 0.23 4 1 0 3.43 0.20 4 1 0 3.59 0.20 4 1 0 3.78 0.25 -5 -1 0 31.02 0.88 -5 -1 0 31.75 0.85 5 1 0 30.79 0.87 5 1 0 32.85 0.86 5 1 0 31.24 0.82 5 1 0 30.37 0.90 -6 -1 0 47.75 1.25 -6 -1 0 48.98 1.24 -6 -1 0 47.64 1.29 6 1 0 46.21 1.21 6 1 0 48.41 1.30 6 1 0 47.52 1.23 6 1 0 46.53 1.24 -7 -1 0 245.94 5.89 -7 -1 0 251.07 5.94 -7 -1 0 243.51 5.90 7 1 0 240.31 5.85 7 1 0 251.86 5.95 7 1 0 246.54 5.87 7 1 0 245.72 5.89 -8 -1 0 0.42 0.21 -8 -1 0 0.38 0.24 8 1 0 0.43 0.23 8 1 0 0.34 0.19 8 1 0 0.36 0.24 8 1 0 0.66 0.19 -9 -1 0 19.71 0.71 -9 -1 0 19.20 0.76 -9 -1 0 20.29 0.73 9 1 0 20.72 0.80 9 1 0 19.56 0.68 9 1 0 18.71 0.67 9 1 0 19.50 0.74 -10 -1 0 31.86 1.06 -10 -1 0 33.14 1.01 10 1 0 32.09 0.95 10 1 0 32.45 1.02 -11 -1 0 13.51 1.20 -11 -1 0 18.67 0.87 11 1 0 17.61 0.67 11 1 0 16.36 0.78 -12 -1 0 0.81 0.40 12 1 0 0.21 0.36 12 1 0 0.71 0.29 13 -2 0 15.61 0.81 13 -2 0 13.22 0.66 -13 2 0 14.28 0.84 12 -2 0 21.42 0.75 12 -2 0 20.38 0.87 -12 2 0 21.52 0.90 -12 2 0 21.23 1.01 11 -2 0 0.23 0.31 11 -2 0 0.11 0.22 11 -2 0 0.20 0.23 -11 2 0 0.31 0.34 -11 2 0 0.19 0.31 10 -2 0 57.81 1.55 10 -2 0 58.32 1.58 10 -2 0 58.74 1.52 10 -2 0 57.57 1.70 -10 2 0 58.09 1.60 -10 2 0 58.75 1.61 -10 2 0 59.06 1.70 9 -2 0 13.65 0.59 9 -2 0 13.55 0.67 9 -2 0 13.24 0.52 9 -2 0 12.77 0.53 -9 2 0 13.32 0.57 -9 2 0 14.44 0.71 -9 2 0 13.58 0.60 -9 2 0 14.18 0.61 8 -2 0 77.04 1.91 8 -2 0 76.71 1.89 8 -2 0 75.90 1.93 8 -2 0 75.33 2.02 -8 2 0 76.71 1.94 -8 2 0 74.92 1.93 -8 2 0 77.58 1.93 -8 2 0 73.34 2.01 7 -2 0 13.38 0.50 7 -2 0 14.64 0.48 7 -2 0 13.31 0.57 -7 2 0 13.40 0.51 -7 2 0 13.59 0.59 -7 2 0 13.56 0.51 -7 2 0 13.19 0.48 6 -2 0 213.18 5.13 6 -2 0 228.54 5.21 -6 2 0 209.19 5.13 -6 2 0 221.36 5.15 -6 2 0 214.59 5.20 -6 2 0 208.16 5.24 5 -2 0 20.76 0.60 5 -2 0 21.62 0.59 -5 2 0 21.79 0.60 -5 2 0 21.26 0.59 -5 2 0 21.50 0.62 4 -2 0 2.69 0.22 4 -2 0 2.50 0.18 4 -2 0 2.56 0.17 -4 2 0 2.63 0.17 -4 2 0 2.25 0.19 -4 2 0 2.69 0.25 -4 2 0 2.65 0.18 3 -2 0 42.93 1.13 3 -2 0 45.43 1.08 -3 2 0 44.40 1.08 -3 2 0 44.57 1.11 -3 2 0 44.11 1.10 2 -2 0 1.60 0.14 2 -2 0 1.53 0.09 2 -2 0 1.35 0.12 -2 2 0 1.80 0.12 -2 2 0 1.55 0.09 -2 2 0 1.47 0.14 -1 -2 0 12.19 0.30 -1 -2 0 11.42 0.34 -1 -2 0 11.84 0.32 1 2 0 10.14 0.33 1 2 0 12.79 0.32 1 2 0 13.01 0.32 -2 -2 0 5.65 0.30 -2 -2 0 6.50 0.21 -2 -2 0 5.94 0.25 2 2 0 6.39 0.22 2 2 0 6.07 0.28 -3 -2 0 0.23 0.09 -3 -2 0 0.24 0.12 -3 -2 0 0.29 0.09 3 2 0 0.30 0.09 3 2 0 0.33 0.10 3 2 0 0.40 0.11 3 2 0 0.33 0.10 -4 -2 0 389.52 9.07 -4 -2 0 395.10 9.08 -4 -2 0 383.69 9.09 4 2 0 367.93 9.07 4 2 0 386.59 9.08 4 2 0 391.97 9.11 4 2 0 383.96 9.06 -5 -2 0 50.24 1.26 -5 -2 0 49.67 1.27 5 2 0 45.75 1.45 5 2 0 49.12 1.23 5 2 0 48.22 1.28 5 2 0 50.39 1.25 -6 -2 0 126.97 3.05 -6 -2 0 123.35 3.06 6 2 0 121.42 3.04 6 2 0 123.53 3.03 6 2 0 123.96 3.01 6 2 0 130.59 3.10 -7 -2 0 0.61 0.20 -7 -2 0 0.35 0.23 7 2 0 0.27 0.24 7 2 0 0.70 0.22 7 2 0 0.63 0.21 7 2 0 0.51 0.18 -8 -2 0 46.79 1.29 -8 -2 0 45.33 1.30 8 2 0 44.86 1.21 8 2 0 43.93 1.24 8 2 0 46.13 1.33 8 2 0 45.24 1.27 -9 -2 0 8.23 0.58 -9 -2 0 8.16 0.51 9 2 0 8.31 0.54 9 2 0 7.94 0.45 9 2 0 8.00 0.46 9 2 0 7.41 0.56 -10 -2 0 1.29 0.35 -10 -2 0 2.02 0.27 10 2 0 1.89 0.28 10 2 0 1.74 0.27 10 2 0 1.96 0.33 -11 -2 0 0.20 0.32 -11 -2 0 0.11 0.35 11 2 0 0.63 0.27 11 2 0 0.35 0.33 -12 -2 0 15.61 0.90 12 2 0 15.97 0.84 12 2 0 16.20 0.71 13 -3 0 46.88 1.44 13 -3 0 46.04 1.31 -13 3 0 45.70 1.47 -13 3 0 46.12 1.59 12 -3 0 1.46 0.35 12 -3 0 1.33 0.28 -12 3 0 1.83 0.42 -12 3 0 1.21 0.35 11 -3 0 11.43 0.52 11 -3 0 10.41 0.74 -11 3 0 11.31 0.78 -11 3 0 10.92 0.64 10 -3 0 10.00 0.67 10 -3 0 11.61 0.57 10 -3 0 10.74 0.49 -10 3 0 11.33 0.70 -10 3 0 11.34 0.55 -10 3 0 10.69 0.58 -10 3 0 11.49 0.59 9 -3 0 3.45 0.42 9 -3 0 2.61 0.35 9 -3 0 3.17 0.35 -9 3 0 3.87 0.53 -9 3 0 3.25 0.42 -9 3 0 3.37 0.39 -9 3 0 3.47 0.43 8 -3 0 10.26 0.43 8 -3 0 10.03 0.46 8 -3 0 10.24 0.56 -8 3 0 10.16 0.48 -8 3 0 10.27 0.58 -8 3 0 10.35 0.49 -8 3 0 10.31 0.45 7 -3 0 35.28 0.95 7 -3 0 35.57 1.05 7 -3 0 35.23 0.96 -7 3 0 35.53 0.95 -7 3 0 33.41 1.05 -7 3 0 35.87 0.99 -7 3 0 35.16 0.97 6 -3 0 30.02 0.90 6 -3 0 30.13 0.82 -6 3 0 29.25 0.90 -6 3 0 29.71 0.82 -6 3 0 30.13 0.84 -6 3 0 30.87 0.81 5 -3 0 14.86 0.53 5 -3 0 14.04 0.44 -5 3 0 14.48 0.47 -5 3 0 14.17 0.44 -5 3 0 15.63 0.54 -5 3 0 14.32 0.45 4 -3 0 7.67 0.27 -4 3 0 8.20 0.35 -4 3 0 7.67 0.30 -4 3 0 7.85 0.28 -4 3 0 7.39 0.26 3 -3 0 250.84 6.11 3 -3 0 251.00 6.14 -3 3 0 262.77 6.10 -3 3 0 263.89 6.14 -3 3 0 266.25 6.08 2 -3 0 20.15 0.53 2 -3 0 20.40 0.49 2 -3 0 18.36 0.55 -2 3 0 20.20 0.54 -2 3 0 18.84 0.55 -2 3 0 20.96 0.49 1 -3 0 13.45 0.39 1 -3 0 14.08 0.37 1 -3 0 13.41 0.37 -1 3 0 13.83 0.37 -1 3 0 13.93 0.40 -1 3 0 13.95 0.36 0 -3 0 2.61 0.11 0 -3 0 2.13 0.09 0 3 0 2.48 0.11 -1 -3 0 97.57 2.26 -1 -3 0 92.05 2.28 -1 -3 0 97.25 2.27 -1 -3 0 91.79 2.30 1 3 0 93.77 2.30 1 3 0 99.69 2.27 1 3 0 96.94 2.26 1 3 0 94.94 2.29 -2 -3 0 0.18 0.13 -2 -3 0 0.22 0.08 -2 -3 0 0.16 0.08 -2 -3 0 0.17 0.07 2 3 0 0.32 0.11 2 3 0 0.16 0.09 2 3 0 0.20 0.09 -3 -3 0 40.63 1.04 -3 -3 0 42.21 1.05 -3 -3 0 41.66 1.08 3 3 0 41.53 1.06 3 3 0 41.47 1.04 -4 -3 0 28.20 0.77 -4 -3 0 28.57 0.80 -4 -3 0 28.84 0.76 4 3 0 28.77 0.81 4 3 0 28.67 0.76 -5 -3 0 85.69 2.07 -5 -3 0 84.75 2.05 -5 -3 0 83.52 2.09 5 3 0 78.59 2.06 5 3 0 86.35 2.11 5 3 0 81.41 2.04 -6 -3 0 20.90 0.70 -6 -3 0 21.41 0.67 6 3 0 20.30 0.67 6 3 0 21.21 0.65 6 3 0 20.50 0.69 6 3 0 21.64 0.72 -7 -3 0 333.20 7.65 -7 -3 0 321.24 7.67 7 3 0 327.90 7.71 7 3 0 312.33 7.64 7 3 0 325.10 7.64 7 3 0 308.26 7.61 -8 -3 0 51.66 1.39 -8 -3 0 50.24 1.42 8 3 0 49.20 1.47 8 3 0 49.70 1.33 8 3 0 49.55 1.44 8 3 0 49.96 1.38 -9 -3 0 8.84 0.53 -9 -3 0 9.18 0.62 9 3 0 9.34 0.49 9 3 0 9.73 0.58 9 3 0 9.15 0.61 9 3 0 8.58 0.49 -10 -3 0 7.36 0.50 -10 -3 0 8.94 0.67 10 3 0 6.67 0.49 10 3 0 8.03 0.50 10 3 0 7.35 0.60 -11 -3 0 2.24 0.42 -11 -3 0 1.42 0.30 11 3 0 0.80 0.35 11 3 0 1.52 0.31 -12 -3 0 10.21 0.85 12 3 0 11.12 0.66 12 3 0 10.95 0.76 13 -4 0 6.42 0.53 13 -4 0 6.36 0.65 -13 4 0 6.61 0.71 -13 4 0 6.29 0.83 12 -4 0 10.02 0.54 12 -4 0 9.81 0.65 -12 4 0 9.57 0.68 -12 4 0 10.84 0.83 11 -4 0 20.71 0.70 11 -4 0 20.48 0.79 -11 4 0 20.43 0.95 -11 4 0 19.90 0.76 -11 4 0 21.22 0.82 10 -4 0 19.73 0.73 -10 4 0 20.65 0.76 -10 4 0 20.49 0.88 -10 4 0 19.75 0.70 -10 4 0 20.31 0.76 9 -4 0 10.73 0.61 9 -4 0 10.13 0.51 -9 4 0 11.25 0.54 -9 4 0 10.02 0.47 -9 4 0 10.56 0.53 -9 4 0 10.45 0.65 8 -4 0 0.10 0.19 -8 4 0 0.12 0.24 -8 4 0 0.24 0.20 -8 4 0 0.32 0.25 7 -4 0 9.46 0.40 7 -4 0 9.71 0.49 -7 4 0 9.88 0.39 -7 4 0 9.16 0.41 -7 4 0 9.30 0.43 -7 4 0 9.03 0.52 6 -4 0 165.90 3.92 6 -4 0 156.79 3.82 -6 4 0 161.08 3.82 -6 4 0 155.69 3.83 -6 4 0 157.28 3.91 -6 4 0 162.32 3.85 5 -4 0 47.01 1.20 5 -4 0 46.34 1.16 -5 4 0 46.63 1.18 -5 4 0 46.59 1.16 -5 4 0 46.16 1.26 4 -4 0 7.58 0.35 4 -4 0 8.10 0.31 4 -4 0 8.18 0.27 -4 4 0 8.04 0.26 -4 4 0 7.72 0.36 -4 4 0 7.63 0.31 -4 4 0 8.18 0.29 3 -4 0 0.70 0.12 3 -4 0 0.54 0.07 3 -4 0 0.39 0.10 -3 4 0 0.74 0.14 -3 4 0 0.38 0.09 -3 4 0 0.44 0.07 2 -4 0 110.29 2.66 2 -4 0 108.75 2.66 2 -4 0 110.96 2.59 2 -4 0 113.11 2.63 -2 4 0 113.78 2.67 -2 4 0 109.52 2.59 -2 4 0 101.75 2.67 -2 4 0 112.89 2.63 1 -4 0 9.47 0.29 -1 4 0 9.46 0.29 0 -4 0 142.28 3.24 0 -4 0 138.06 3.23 0 -4 0 135.45 3.26 0 4 0 134.09 3.27 0 4 0 131.32 3.26 0 4 0 142.11 3.25 -1 -4 0 1.76 0.16 -1 -4 0 1.69 0.17 -1 -4 0 1.89 0.16 -1 -4 0 1.69 0.21 1 4 0 1.82 0.17 1 4 0 1.83 0.21 1 4 0 1.66 0.17 1 4 0 1.90 0.14 -2 -4 0 116.78 2.77 -2 -4 0 117.74 2.80 -2 -4 0 117.36 2.78 -2 -4 0 117.84 2.75 2 4 0 114.01 2.78 2 4 0 115.48 2.80 2 4 0 112.64 2.77 -3 -4 0 13.57 0.41 -3 -4 0 13.90 0.41 -3 -4 0 12.75 0.47 -3 -4 0 12.11 0.46 3 4 0 13.11 0.44 3 4 0 13.44 0.42 3 4 0 13.11 0.41 -4 -4 0 134.20 3.35 -4 -4 0 136.33 3.38 -4 -4 0 137.72 3.32 4 4 0 140.48 3.34 4 4 0 135.97 3.31 4 4 0 143.54 3.36 4 4 0 138.47 3.32 -5 -4 0 14.18 0.56 -5 -4 0 14.46 0.56 -5 -4 0 15.03 0.51 5 4 0 14.67 0.52 5 4 0 16.00 0.57 5 4 0 15.10 0.50 5 4 0 15.22 0.52 -6 -4 0 164.57 3.93 -6 -4 0 158.52 3.96 -6 -4 0 161.77 3.91 6 4 0 158.18 3.90 6 4 0 162.42 3.93 6 4 0 170.95 3.98 6 4 0 158.82 3.92 -7 -4 0 29.80 0.88 -7 -4 0 29.24 0.97 7 4 0 27.91 0.88 7 4 0 29.14 0.94 7 4 0 27.93 0.85 7 4 0 28.62 0.87 -8 -4 0 36.19 1.09 -8 -4 0 38.62 1.17 8 4 0 36.16 1.05 8 4 0 37.79 1.16 8 4 0 36.04 1.20 -9 -4 0 15.89 0.76 9 4 0 16.59 0.64 9 4 0 14.27 0.76 9 4 0 17.29 0.64 -10 -4 0 1.93 0.42 10 4 0 1.92 0.30 10 4 0 1.82 0.34 -11 -4 0 1.83 0.43 -11 -4 0 1.98 0.31 11 4 0 2.06 0.34 11 4 0 1.92 0.38 -12 -4 0 3.55 0.54 12 4 0 3.64 0.56 12 4 0 4.57 0.60 13 -5 0 14.19 0.64 13 -5 0 14.17 0.77 -13 5 0 13.70 0.97 -13 5 0 15.46 0.82 12 -5 0 10.80 0.56 12 -5 0 10.92 0.59 12 -5 0 11.22 0.66 -12 5 0 11.63 0.86 -12 5 0 10.42 0.69 11 -5 0 8.64 0.57 11 -5 0 10.21 0.54 -11 5 0 8.59 0.59 -11 5 0 8.30 0.52 -11 5 0 8.94 0.95 10 -5 0 5.88 0.47 10 -5 0 5.75 0.71 10 -5 0 7.39 0.45 -10 5 0 5.66 0.65 -10 5 0 5.71 0.51 -10 5 0 5.91 0.42 -10 5 0 6.12 0.50 9 -5 0 0.13 0.25 9 -5 0 0.28 0.21 9 -5 0 0.08 0.20 -9 5 0 0.07 0.19 -9 5 0 0.33 0.29 -9 5 0 0.72 0.23 -9 5 0 -0.22 0.20 8 -5 0 5.89 0.40 8 -5 0 5.58 0.48 8 -5 0 6.19 0.38 -8 5 0 5.19 0.41 -8 5 0 5.81 0.40 -8 5 0 6.03 0.53 -8 5 0 6.04 0.36 7 -5 0 13.12 0.57 7 -5 0 12.42 0.45 7 -5 0 12.56 0.49 -7 5 0 11.98 0.49 -7 5 0 12.35 0.47 -7 5 0 12.01 0.59 6 -5 0 8.59 0.39 6 -5 0 8.25 0.44 6 -5 0 8.83 0.34 -6 5 0 8.78 0.37 -6 5 0 8.60 0.39 -6 5 0 8.56 0.33 -6 5 0 9.11 0.48 5 -5 0 60.60 1.55 5 -5 0 59.84 1.60 5 -5 0 62.49 1.50 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-5 -5 0 332.96 7.87 -5 -5 0 331.57 7.83 5 5 0 339.14 7.85 5 5 0 322.07 7.82 5 5 0 320.74 7.81 5 5 0 337.27 7.87 -6 -5 0 13.40 0.54 -6 -5 0 13.10 0.62 -6 -5 0 14.20 0.51 6 5 0 14.54 0.53 6 5 0 14.65 0.59 6 5 0 13.35 0.54 6 5 0 13.28 0.54 -7 -5 0 9.58 0.51 -7 -5 0 8.14 0.58 7 5 0 9.39 0.46 7 5 0 7.79 0.47 7 5 0 8.25 0.54 7 5 0 8.83 0.50 -8 -5 0 29.60 1.03 -8 -5 0 27.61 1.02 8 5 0 31.32 1.11 8 5 0 29.97 0.92 8 5 0 29.33 0.96 8 5 0 30.48 1.03 -9 -5 0 28.14 1.04 9 5 0 28.35 0.91 9 5 0 29.21 1.19 9 5 0 28.83 0.97 9 5 0 28.42 0.93 -10 -5 0 7.53 0.71 10 5 0 7.61 0.54 10 5 0 6.82 0.62 -11 -5 0 4.21 0.51 -11 -5 0 4.78 0.54 11 5 0 4.75 0.65 11 5 0 6.14 0.57 13 -6 0 2.28 0.31 13 -6 0 2.50 0.45 -13 6 0 2.43 0.42 -13 6 0 2.54 0.50 12 -6 0 0.69 0.27 12 -6 0 0.33 0.32 12 -6 0 0.06 0.25 -12 6 0 0.21 0.39 -12 6 0 0.04 0.32 11 -6 0 12.45 0.61 11 -6 0 12.86 0.61 -11 6 0 12.23 0.56 -11 6 0 11.71 0.82 -11 6 0 12.71 0.66 10 -6 0 1.65 0.26 10 -6 0 1.77 0.27 -10 6 0 1.28 0.39 -10 6 0 1.74 0.24 -10 6 0 1.43 0.28 -10 6 0 0.86 0.57 9 -6 0 0.70 0.22 9 -6 0 0.60 0.28 9 -6 0 1.01 0.22 -9 6 0 0.66 0.31 -9 6 0 0.70 0.19 -9 6 0 0.80 0.23 -9 6 0 0.62 0.26 8 -6 0 200.76 4.89 8 -6 0 184.02 4.96 8 -6 0 200.47 4.73 -8 6 0 198.81 4.78 -8 6 0 200.42 4.72 -8 6 0 195.58 4.75 -8 6 0 201.58 4.88 7 -6 0 29.55 0.87 7 -6 0 29.31 0.83 -7 6 0 30.00 0.88 -7 6 0 30.31 0.97 -7 6 0 27.04 0.96 -7 6 0 30.89 0.85 6 -6 0 165.52 4.04 6 -6 0 167.63 3.98 6 -6 0 171.04 4.11 -6 6 0 164.40 4.01 -6 6 0 166.17 4.11 -6 6 0 169.21 4.04 5 -6 0 0.95 0.15 5 -6 0 0.68 0.11 5 -6 0 0.71 0.18 -5 6 0 0.54 0.18 -5 6 0 0.63 0.11 -5 6 0 0.63 0.14 4 -6 0 123.50 3.18 4 -6 0 121.68 3.03 4 -6 0 127.31 3.08 4 -6 0 145.60 3.10 -4 6 0 126.49 3.03 -4 6 0 124.65 3.10 -4 6 0 130.72 3.08 -4 6 0 121.09 3.13 3 -6 0 0.04 0.11 3 -6 0 -0.07 0.11 3 -6 0 0.14 0.06 3 -6 0 0.08 0.12 -3 6 0 -0.03 0.13 -3 6 0 0.14 0.14 -3 6 0 0.10 0.11 2 -6 0 87.67 2.18 2 -6 0 89.29 2.13 2 -6 0 86.74 2.14 2 -6 0 88.63 2.08 -2 6 0 88.12 2.18 -2 6 0 88.12 2.15 -2 6 0 87.23 2.13 1 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1.38 -7 -6 0 47.61 1.29 7 6 0 45.15 1.35 7 6 0 45.92 1.27 7 6 0 45.03 1.28 7 6 0 45.54 1.29 -8 -6 0 60.63 1.72 8 6 0 59.56 1.62 8 6 0 61.15 1.72 8 6 0 59.04 1.64 8 6 0 60.68 1.64 -9 -6 0 6.08 0.67 9 6 0 6.25 0.57 9 6 0 6.22 0.51 9 6 0 6.20 0.52 -10 -6 0 33.99 1.25 10 6 0 34.03 1.15 10 6 0 34.90 1.09 -11 -6 0 0.87 0.47 -11 -6 0 1.27 0.29 11 6 0 1.21 0.42 11 6 0 1.26 0.39 13 -7 0 0.26 0.28 13 -7 0 0.66 0.33 -13 7 0 0.45 0.45 -13 7 0 0.53 0.37 12 -7 0 17.86 0.96 12 -7 0 19.69 0.76 -12 7 0 20.43 0.85 -12 7 0 18.41 1.03 11 -7 0 54.88 1.52 11 -7 0 54.89 1.50 -11 7 0 53.58 1.48 -11 7 0 55.07 1.72 -11 7 0 56.38 1.61 10 -7 0 0.40 0.24 10 -7 0 0.35 0.22 -10 7 0 0.20 0.25 -10 7 0 0.09 0.40 -10 7 0 -0.03 0.20 9 -7 0 1.86 0.25 9 -7 0 1.92 0.24 9 -7 0 2.31 0.33 -9 7 0 1.77 0.27 -9 7 0 1.86 0.35 -9 7 0 1.79 0.21 -9 7 0 2.02 0.29 8 -7 0 12.92 0.50 8 -7 0 12.39 0.54 8 -7 0 13.50 0.65 -8 7 0 13.22 0.70 -8 7 0 13.15 0.58 -8 7 0 13.14 0.48 -8 7 0 12.69 0.55 7 -7 0 1.46 0.17 7 -7 0 1.47 0.27 -7 7 0 0.99 0.26 -7 7 0 1.28 0.16 -7 7 0 1.25 0.23 -7 7 0 1.38 0.21 6 -7 0 0.86 0.20 6 -7 0 1.34 0.15 6 -7 0 1.38 0.20 -6 7 0 1.24 0.18 -6 7 0 1.63 0.21 -6 7 0 1.38 0.19 -6 7 0 1.19 0.23 5 -7 0 109.86 2.61 5 -7 0 111.09 2.67 -5 7 0 109.32 2.63 -5 7 0 103.39 2.73 -5 7 0 109.67 2.66 4 -7 0 0.54 0.14 4 -7 0 0.41 0.09 4 -7 0 0.29 0.14 4 -7 0 0.47 0.17 -4 7 0 0.34 0.08 -4 7 0 0.19 0.16 -4 7 0 0.44 0.17 3 -7 0 7.44 0.32 3 -7 0 6.98 0.32 3 -7 0 7.44 0.37 3 -7 0 7.69 0.23 -3 7 0 8.71 0.37 -3 7 0 7.90 0.33 -3 7 0 7.38 0.39 2 -7 0 3.12 0.22 2 -7 0 2.85 0.23 -2 7 0 2.75 0.25 -2 7 0 2.74 0.29 -2 7 0 3.11 0.22 1 -7 0 232.43 5.53 1 -7 0 235.82 5.56 -1 7 0 235.43 5.56 -1 7 0 232.13 5.59 -1 7 0 239.91 5.61 0 -7 0 0.15 0.11 0 -7 0 0.26 0.09 0 -7 0 0.20 0.10 0 7 0 0.26 0.12 0 7 0 0.21 0.13 0 7 0 0.41 0.11 0 7 0 0.21 0.12 -1 -7 0 481.43 11.17 -1 -7 0 462.07 11.22 1 7 0 474.59 11.18 1 7 0 480.11 11.21 1 7 0 480.91 11.23 -2 -7 0 88.85 2.15 -2 -7 0 89.47 2.18 -2 -7 0 88.33 2.15 -2 -7 0 86.06 2.21 2 7 0 88.61 2.15 2 7 0 88.06 2.21 2 7 0 89.87 2.13 2 7 0 87.41 2.18 -3 -7 0 470.59 11.39 -3 -7 0 480.77 11.36 -3 -7 0 490.08 11.34 -3 -7 0 491.81 11.33 3 7 0 488.35 11.39 3 7 0 473.38 11.36 3 7 0 476.63 11.34 -4 -7 0 15.26 0.53 -4 -7 0 15.27 0.52 -4 -7 0 15.29 0.49 -4 -7 0 14.19 0.61 4 7 0 14.93 0.54 4 7 0 15.05 0.53 4 7 0 15.03 0.58 -5 -7 0 9.03 0.42 -5 -7 0 8.28 0.56 -5 -7 0 8.38 0.43 -5 -7 0 8.55 0.38 5 7 0 8.62 0.47 5 7 0 8.91 0.45 5 7 0 8.42 0.44 -6 -7 0 31.40 0.94 -6 -7 0 31.50 0.95 -6 -7 0 32.02 0.88 -6 -7 0 31.60 1.04 6 7 0 31.16 0.97 6 7 0 30.69 0.94 6 7 0 31.30 1.00 6 7 0 30.27 0.94 -7 -7 0 58.58 1.64 -7 -7 0 57.05 1.48 -7 -7 0 56.95 1.53 -7 -7 0 57.47 1.55 7 7 0 55.25 1.54 7 7 0 55.57 1.53 7 7 0 56.92 1.62 7 7 0 57.71 1.57 -8 -7 0 16.04 0.82 -8 -7 0 16.70 0.62 8 7 0 15.85 0.76 8 7 0 15.72 0.69 8 7 0 14.15 0.84 8 7 0 16.70 0.69 -9 -7 0 83.51 2.11 -9 -7 0 82.56 2.30 9 7 0 81.90 2.19 9 7 0 81.07 2.16 -10 -7 0 0.29 0.29 -10 -7 0 0.97 0.44 10 7 0 0.57 0.56 10 7 0 0.40 0.36 -11 -7 0 49.26 1.42 -11 -7 0 48.02 1.64 11 7 0 47.37 1.44 11 7 0 47.31 1.50 13 -8 0 10.50 0.67 -13 8 0 10.81 0.75 -13 8 0 10.50 0.94 12 -8 0 0.84 0.30 12 -8 0 1.23 0.29 -12 8 0 1.30 0.44 -12 8 0 0.31 0.26 -12 8 0 0.58 0.34 11 -8 0 1.33 0.27 11 -8 0 1.52 0.26 -11 8 0 1.40 0.41 -11 8 0 1.81 0.58 -11 8 0 1.10 0.24 10 -8 0 151.07 3.65 10 -8 0 146.36 3.60 -10 8 0 149.54 3.60 -10 8 0 146.49 3.65 -10 8 0 145.29 3.81 9 -8 0 3.54 0.37 9 -8 0 4.19 0.38 -9 8 0 3.97 0.44 -9 8 0 3.22 0.40 -9 8 0 3.18 0.33 8 -8 0 284.86 6.79 8 -8 0 288.02 6.90 8 -8 0 281.04 6.72 -8 8 0 274.22 6.90 -8 8 0 293.03 6.72 -8 8 0 289.10 6.81 -8 8 0 274.64 6.77 7 -8 0 11.96 0.42 7 -8 0 11.64 0.59 7 -8 0 11.62 0.50 -7 8 0 10.88 0.52 -7 8 0 12.51 0.41 -7 8 0 10.92 0.62 -7 8 0 11.16 0.49 6 -8 0 196.11 4.65 6 -8 0 169.05 4.73 6 -8 0 188.09 4.48 -6 8 0 194.69 4.48 -6 8 0 189.56 4.65 -6 8 0 196.56 4.57 5 -8 0 46.37 1.35 5 -8 0 50.09 1.20 5 -8 0 48.49 1.29 -5 8 0 49.63 1.29 -5 8 0 49.54 1.20 -5 8 0 47.15 1.36 -5 8 0 48.46 1.32 4 -8 0 0.87 0.17 4 -8 0 0.93 0.10 4 -8 0 1.11 0.18 -4 8 0 1.04 0.22 -4 8 0 1.12 0.21 -4 8 0 1.19 0.17 3 -8 0 0.60 0.16 3 -8 0 0.42 0.14 3 -8 0 0.47 0.08 3 -8 0 0.36 0.14 -3 8 0 0.38 0.14 -3 8 0 0.42 0.17 -3 8 0 0.67 0.18 2 -8 0 79.27 2.36 2 -8 0 87.69 2.13 2 -8 0 87.40 2.17 -2 8 0 88.75 2.17 -2 8 0 91.36 2.14 -2 8 0 90.14 2.21 1 -8 0 0.06 0.11 -1 8 0 0.05 0.16 -1 8 0 0.14 0.11 -1 8 0 -0.01 0.14 -1 8 0 0.09 0.14 0 -8 0 231.34 5.32 0 -8 0 222.28 5.36 0 -8 0 222.33 5.30 0 8 0 218.76 5.36 0 8 0 228.39 5.38 0 8 0 226.42 5.33 0 8 0 223.05 5.36 -1 -8 0 38.60 0.98 -1 -8 0 38.80 0.99 -1 -8 0 38.20 1.03 1 8 0 36.71 0.99 1 8 0 38.03 1.03 1 8 0 38.09 1.05 -2 -8 0 226.52 5.36 -2 -8 0 225.60 5.33 -2 -8 0 222.31 5.33 -2 -8 0 224.17 5.39 2 8 0 222.01 5.33 2 8 0 221.04 5.36 2 8 0 222.61 5.35 2 8 0 230.12 5.40 -3 -8 0 8.63 0.49 -3 -8 0 9.58 0.39 -3 -8 0 9.17 0.42 -3 -8 0 9.47 0.39 3 8 0 9.38 0.40 3 8 0 9.59 0.44 3 8 0 9.16 0.48 -4 -8 0 6.43 0.37 -4 -8 0 6.57 0.37 -4 -8 0 6.02 0.50 -4 -8 0 6.43 0.35 4 8 0 6.09 0.38 4 8 0 6.33 0.43 4 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4.09 0.60 -8 11 0 3.55 0.44 7 -11 0 16.56 0.62 7 -11 0 16.59 0.51 -7 11 0 16.11 0.66 -7 11 0 15.99 0.79 6 -11 0 4.20 0.53 6 -11 0 3.41 0.23 6 -11 0 2.84 0.35 -6 11 0 2.75 0.33 -6 11 0 3.13 0.40 -6 11 0 3.54 0.52 5 -11 0 0.46 0.23 5 -11 0 1.13 0.23 5 -11 0 0.71 0.21 -5 11 0 0.44 0.27 -5 11 0 0.64 0.22 -5 11 0 0.53 0.26 4 -11 0 10.61 0.56 4 -11 0 11.69 0.49 4 -11 0 11.17 0.50 -4 11 0 10.70 0.56 -4 11 0 10.81 0.61 -4 11 0 12.06 0.50 3 -11 0 249.41 5.97 3 -11 0 240.38 5.93 3 -11 0 232.19 5.88 3 -11 0 259.02 6.04 -3 11 0 260.46 6.05 -3 11 0 243.08 5.98 -3 11 0 257.15 5.95 2 -11 0 38.98 0.95 2 -11 0 38.68 1.07 2 -11 0 37.09 1.02 -2 11 0 36.77 1.08 -2 11 0 37.24 1.13 1 -11 0 436.28 10.09 1 -11 0 423.78 9.99 1 -11 0 423.56 10.03 -1 11 0 434.66 10.12 -1 11 0 431.77 10.08 -1 11 0 411.24 10.08 -1 11 0 415.59 10.05 0 -11 0 7.61 0.43 0 -11 0 8.14 0.37 0 -11 0 7.84 0.33 0 11 0 8.09 0.46 0 11 0 8.36 0.39 0 11 0 7.91 0.46 0 11 0 7.36 0.47 -1 -11 0 3.71 0.36 -1 -11 0 3.91 0.30 -1 -11 0 4.66 0.32 1 11 0 4.76 0.42 1 11 0 4.53 0.30 1 11 0 3.80 0.42 -2 -11 0 22.64 0.75 -2 -11 0 23.16 0.68 -2 -11 0 21.85 0.67 2 11 0 21.99 0.65 2 11 0 21.46 0.80 2 11 0 22.12 0.77 -3 -11 0 119.76 2.93 -3 -11 0 119.74 2.91 -3 -11 0 117.91 3.02 -3 -11 0 118.43 2.98 3 11 0 120.56 3.02 3 11 0 118.70 2.99 -4 -11 0 2.55 0.26 -4 -11 0 2.56 0.36 -4 -11 0 3.01 0.43 -4 -11 0 1.69 0.33 4 11 0 3.06 0.46 4 11 0 3.04 0.35 -5 -11 0 114.36 2.95 -5 -11 0 120.24 2.93 -5 -11 0 116.70 2.88 -5 -11 0 116.27 3.02 5 11 0 117.02 3.01 5 11 0 116.96 2.96 -6 -11 0 4.88 0.44 -6 -11 0 6.33 0.84 -6 -11 0 5.36 0.58 6 11 0 5.29 0.51 6 11 0 5.60 0.69 -7 -11 0 17.32 0.68 -7 -11 0 17.36 0.90 7 11 0 16.76 0.75 7 11 0 16.86 0.78 -8 -11 0 4.37 0.52 -8 -11 0 4.93 0.52 8 11 0 5.76 0.60 8 11 0 4.96 0.62 -9 -11 0 16.15 0.72 -9 -11 0 15.79 1.07 9 11 0 15.70 0.84 9 11 0 17.25 0.84 12 -12 0 28.43 1.09 -12 12 0 30.67 1.11 -12 12 0 27.53 1.31 11 -12 0 12.51 0.56 11 -12 0 13.80 0.62 -11 12 0 12.69 0.98 -11 12 0 13.39 0.74 -11 12 0 13.10 0.54 10 -12 0 0.39 0.24 10 -12 0 0.04 0.20 -10 12 0 -0.29 0.38 -10 12 0 -0.18 0.29 -10 12 0 -0.01 0.17 9 -12 0 5.90 0.36 9 -12 0 6.11 0.47 -9 12 0 6.12 0.70 8 -12 0 0.63 0.23 8 -12 0 0.99 0.17 -8 12 0 0.46 0.35 7 -12 0 5.82 0.28 7 -12 0 5.55 0.56 7 -12 0 6.07 0.44 -7 12 0 5.38 0.48 -7 12 0 5.69 0.63 6 -12 0 0.00 0.26 6 -12 0 0.27 0.21 -6 12 0 -0.41 0.27 -6 12 0 -0.07 0.28 -6 12 0 -0.31 0.21 5 -12 0 1.44 0.28 5 -12 0 1.26 0.23 5 -12 0 1.18 0.23 -5 12 0 1.11 0.31 -5 12 0 0.83 0.30 -5 12 0 1.23 0.24 4 -12 0 106.10 2.67 4 -12 0 106.53 2.77 4 -12 0 108.36 2.70 -4 12 0 102.76 2.73 -4 12 0 111.30 2.79 -4 12 0 110.22 2.71 3 -12 0 4.97 0.46 3 -12 0 5.13 0.31 3 -12 0 5.33 0.40 3 -12 0 5.85 0.39 3 -12 0 5.54 0.35 -3 12 0 6.46 0.44 -3 12 0 5.46 0.46 -3 12 0 5.73 0.51 2 -12 0 111.03 2.78 2 -12 0 108.92 2.72 2 -12 0 111.78 2.65 -2 12 0 108.27 2.80 -2 12 0 111.08 2.74 -2 12 0 111.71 2.79 -2 12 0 114.15 2.84 1 -12 0 9.10 0.34 1 -12 0 8.39 0.41 -1 12 0 7.90 0.47 -1 12 0 8.52 0.42 -1 12 0 8.33 0.52 -1 12 0 8.24 0.50 0 -12 0 5.84 0.44 0 -12 0 7.09 0.33 0 -12 0 6.35 0.37 0 12 0 6.74 0.44 0 12 0 6.26 0.47 0 12 0 6.70 0.49 0 12 0 6.19 0.47 -1 -12 0 13.82 0.50 -1 -12 0 13.88 0.49 -1 -12 0 13.08 0.58 1 12 0 13.72 0.50 1 12 0 13.27 0.61 1 12 0 14.09 0.62 1 12 0 14.06 0.63 -2 -12 0 34.66 0.97 -2 -12 0 34.29 1.05 -2 -12 0 34.65 0.96 2 12 0 35.30 1.10 2 12 0 35.40 0.99 2 12 0 34.84 1.07 -3 -12 0 7.95 0.43 -3 -12 0 7.53 0.42 -3 -12 0 7.17 0.50 3 12 0 8.15 0.57 3 12 0 7.46 0.56 -4 -12 0 8.59 0.64 -4 -12 0 7.88 0.53 -4 -12 0 8.20 0.47 -4 -12 0 7.61 0.45 4 12 0 9.10 0.58 4 12 0 8.76 0.60 -5 -12 0 26.19 1.34 -5 -12 0 24.89 0.81 -5 -12 0 25.19 0.85 -6 -12 0 6.13 0.48 -6 -12 0 6.18 0.70 6 12 0 5.64 0.60 -7 -12 0 0.57 0.40 -7 -12 0 -0.26 0.24 7 12 0 0.25 0.40 -8 -12 0 31.01 1.24 -8 -12 0 31.65 1.01 8 12 0 29.43 1.12 11 -13 0 10.76 0.53 11 -13 0 12.86 0.61 -11 13 0 12.26 0.74 -11 13 0 11.02 0.95 10 -13 0 6.72 0.41 10 -13 0 6.82 0.52 -10 13 0 6.24 0.80 -10 13 0 7.16 0.62 9 -13 0 17.23 0.57 9 -13 0 18.73 0.71 -9 13 0 18.52 0.96 -9 13 0 17.77 0.76 8 -13 0 3.66 0.28 8 -13 0 3.57 0.43 -8 13 0 2.53 0.41 7 -13 0 154.41 3.78 -7 13 0 151.93 3.78 -7 13 0 151.31 3.95 6 -13 0 1.86 0.26 6 -13 0 1.99 0.33 -6 13 0 1.54 0.35 -6 13 0 1.94 0.35 -6 13 0 2.44 0.30 5 -13 0 132.26 3.37 5 -13 0 137.17 3.48 5 -13 0 138.13 3.40 -5 13 0 136.96 3.45 -5 13 0 139.10 3.50 4 -13 0 1.76 0.25 4 -13 0 1.97 0.30 4 -13 0 1.74 0.25 -4 13 0 2.69 0.37 -4 13 0 1.77 0.33 -4 13 0 1.82 0.30 3 -13 0 0.15 0.19 3 -13 0 0.40 0.11 3 -13 0 0.53 0.13 3 -13 0 0.24 0.20 -3 13 0 0.27 0.26 -3 13 0 0.17 0.19 -3 13 0 0.48 0.24 2 -13 0 2.42 0.23 2 -13 0 1.93 0.23 2 -13 0 2.09 0.27 -2 13 0 1.63 0.28 -2 13 0 1.80 0.26 -2 13 0 1.56 0.30 -2 13 0 2.00 0.24 1 -13 0 81.05 2.10 1 -13 0 82.93 1.98 1 -13 0 80.07 2.03 -1 13 0 79.18 2.11 -1 13 0 79.52 2.11 -1 13 0 80.39 2.05 -1 13 0 83.29 2.15 0 -13 0 10.24 0.47 0 -13 0 10.04 0.60 0 -13 0 10.96 0.46 0 13 0 10.77 0.58 0 13 0 10.82 0.60 0 13 0 11.69 0.58 0 13 0 11.96 0.48 -1 -13 0 16.81 0.58 -1 -13 0 16.75 0.67 -1 -13 0 16.23 0.56 1 13 0 16.41 0.71 1 13 0 17.26 0.73 1 13 0 16.82 0.75 -2 -13 0 28.75 0.83 -2 -13 0 27.33 0.94 -2 -13 0 27.68 0.84 2 13 0 29.18 0.99 2 13 0 28.78 0.97 2 13 0 28.83 0.97 2 13 0 27.84 0.87 -3 -13 0 373.60 8.74 -3 -13 0 362.82 8.59 -3 -13 0 359.65 8.62 3 13 0 355.14 8.70 3 13 0 363.46 8.74 -4 -13 0 48.68 1.34 -4 -13 0 48.43 1.29 4 13 0 46.95 1.45 -5 -13 0 14.47 0.81 -5 -13 0 13.40 0.76 -5 -13 0 12.74 0.57 5 13 0 13.27 0.72 -6 -13 0 7.84 0.76 -6 -13 0 8.67 0.54 6 13 0 8.55 0.69 -7 -13 0 12.77 0.63 -7 -13 0 12.17 0.91 7 13 0 11.30 0.77 11 -14 0 0.27 0.39 11 -14 0 0.52 0.24 -11 14 0 -0.13 0.35 -11 14 0 0.38 0.46 10 -14 0 9.22 0.60 10 -14 0 9.70 0.43 -10 14 0 9.64 0.67 -10 14 0 9.29 0.87 9 -14 0 5.18 0.32 9 -14 0 3.98 0.48 -9 14 0 4.67 0.58 -9 14 0 5.78 0.75 8 -14 0 108.62 2.79 -8 14 0 110.18 2.96 7 -14 0 5.90 0.49 -7 14 0 6.57 0.69 -7 14 0 6.55 0.61 6 -14 0 13.73 0.62 6 -14 0 14.28 0.97 -6 14 0 13.62 0.65 -6 14 0 13.95 0.81 -6 14 0 13.43 0.74 5 -14 0 0.23 0.24 5 -14 0 0.17 0.26 5 -14 0 0.40 0.22 -5 14 0 0.14 0.29 -5 14 0 -0.07 0.23 -5 14 0 0.14 0.31 4 -14 0 125.78 3.22 4 -14 0 130.43 3.34 4 -14 0 133.76 3.27 -4 14 0 131.03 3.24 -4 14 0 133.26 3.36 -4 14 0 127.59 3.30 3 -14 0 17.82 0.53 3 -14 0 17.72 0.65 3 -14 0 18.40 0.76 -3 14 0 17.21 0.75 -3 14 0 17.14 0.65 -3 14 0 17.57 0.70 -3 14 0 17.19 0.79 2 -14 0 20.37 0.58 2 -14 0 19.99 0.69 -2 14 0 20.16 0.85 -2 14 0 21.10 0.84 -2 14 0 20.67 0.76 -2 14 0 20.28 0.70 1 -14 0 0.92 0.21 1 -14 0 0.83 0.16 1 -14 0 0.93 0.25 -1 14 0 1.00 0.22 -1 14 0 0.83 0.29 -1 14 0 1.09 0.25 -1 14 0 0.76 0.28 0 -14 0 10.94 0.48 0 -14 0 10.94 0.44 0 -14 0 11.09 0.60 0 14 0 11.85 0.62 0 14 0 9.83 0.58 0 14 0 10.63 0.61 0 14 0 10.84 0.64 -1 -14 0 2.89 0.34 -1 -14 0 3.24 0.32 1 14 0 2.96 0.32 1 14 0 2.65 0.35 1 14 0 2.79 0.35 1 14 0 2.48 0.33 -2 -14 0 0.25 0.19 -2 -14 0 0.62 0.20 2 14 0 0.74 0.31 2 14 0 0.42 0.17 -3 -14 0 4.85 0.41 -3 -14 0 4.60 0.40 3 14 0 5.87 0.59 -4 -14 0 27.46 0.91 -4 -14 0 28.57 0.85 4 14 0 27.64 1.02 -5 -14 0 48.10 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3.37 0.50 -4 0 20 3.01 0.39 -4 0 20 4.02 0.50 -4 0 20 3.87 0.52 -4 0 20 4.73 0.67 -3 0 20 8.91 0.54 -3 0 20 8.64 0.71 -3 0 20 7.97 0.62 -3 0 20 7.92 0.57 -3 0 20 7.57 0.64 -2 0 20 -0.45 0.34 -2 0 20 0.25 0.24 -2 0 20 -0.05 0.32 -2 0 20 0.17 0.27 -1 0 20 5.32 0.56 -1 0 20 5.12 0.40 -1 0 20 4.08 0.43 -1 0 20 4.33 0.49 -1 0 20 4.07 0.52 0 0 20 1.06 0.36 0 0 20 0.93 0.37 0 0 20 0.71 0.21 0 0 20 1.20 0.31 0 0 20 0.90 0.34 1 0 20 -0.47 0.29 1 0 20 0.44 0.30 1 0 20 0.43 0.35 1 0 20 1.02 0.38 -4 1 20 13.72 0.69 -4 1 20 13.74 0.69 -4 1 20 14.35 0.81 -4 1 20 12.23 0.81 -3 1 20 27.79 1.14 -3 1 20 30.47 0.93 -3 1 20 22.99 1.54 -3 1 20 29.43 1.00 -3 1 20 28.85 1.00 -2 1 20 -0.49 0.34 -2 1 20 0.16 0.29 -2 1 20 -0.26 0.29 -2 1 20 -0.02 0.35 -2 1 20 -0.04 0.24 -1 1 20 7.27 0.64 -1 1 20 7.46 0.48 -1 1 20 7.34 0.62 -1 1 20 7.17 0.62 -1 1 20 8.04 0.66 0 1 20 -0.19 0.34 0 1 20 -0.40 0.30 0 1 20 0.13 0.33 0 1 20 0.39 0.22 0 1 20 0.14 0.31 -3 2 20 14.73 0.79 -3 2 20 14.50 0.66 -3 2 20 14.25 0.76 -3 2 20 11.53 1.09 -3 2 20 15.07 0.77 -2 2 20 2.56 0.37 -2 2 20 2.28 0.37 -2 2 20 2.22 0.38 -2 2 20 2.46 0.30 -2 2 20 2.76 0.39 -1 -10 21 13.15 0.88 -1 -10 21 13.86 0.74 -1 -10 21 13.12 0.95 0 -10 21 -0.32 0.44 0 -10 21 -0.66 0.41 -2 -9 21 36.73 1.32 -2 -9 21 35.13 1.37 -2 -9 21 35.44 1.10 -1 -9 21 3.68 0.51 -1 -9 21 3.81 0.48 -1 -9 21 4.93 0.46 0 -9 21 1.73 0.46 0 -9 21 1.85 0.46 1 -9 21 0.75 0.42 1 -9 21 1.10 0.44 -3 -8 21 0.67 0.44 -3 -8 21 0.40 0.39 -3 -8 21 0.11 0.30 -2 -8 21 18.09 1.03 -2 -8 21 19.66 0.75 -2 -8 21 19.16 0.97 -1 -8 21 6.14 0.78 -1 -8 21 5.92 0.76 -1 -8 21 7.88 0.49 0 -8 21 -0.72 0.39 0 -8 21 0.37 0.43 1 -8 21 8.10 0.81 1 -8 21 11.16 0.85 -3 -7 21 4.31 0.39 -3 -7 21 6.81 0.58 -3 -7 21 5.38 0.80 -3 -7 21 5.85 0.72 -2 -7 21 2.60 0.33 -2 -7 21 1.88 0.45 -2 -7 21 2.08 0.47 -1 -7 21 -0.95 0.41 -1 -7 21 -0.09 0.23 -1 -7 21 0.21 0.41 0 -7 21 0.90 0.44 0 -7 21 0.52 0.42 1 -7 21 6.53 0.79 1 -7 21 6.31 0.77 2 -7 21 2.23 0.46 2 -7 21 1.18 0.44 -4 -6 21 1.79 0.37 -4 -6 21 2.36 0.50 -4 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3.09 0.47 0 -4 21 2.48 0.42 1 -4 21 41.60 1.38 1 -4 21 43.32 1.40 1 -4 21 42.60 1.42 1 -4 21 40.17 1.21 -4 -3 21 6.16 0.77 -4 -3 21 5.59 0.76 -3 -3 21 2.96 0.43 -3 -3 21 2.34 0.33 -3 -3 21 1.82 0.36 -3 -3 21 3.03 0.48 -2 -3 21 9.67 0.80 -2 -3 21 10.76 0.62 -2 -3 21 9.50 0.84 -2 -3 21 8.93 0.75 -2 -3 21 11.17 0.54 -1 -3 21 12.82 0.57 -1 -3 21 12.33 0.52 -1 -3 21 11.94 0.78 -1 -3 21 11.22 0.73 -1 -3 21 11.73 0.83 0 -3 21 20.50 0.94 0 -3 21 18.94 0.90 0 -3 21 20.47 0.76 0 -3 21 20.79 0.99 1 -3 21 11.89 0.62 1 -3 21 11.68 0.78 1 -3 21 12.18 0.80 1 -3 21 11.85 0.98 -3 -2 21 83.70 2.15 -3 -2 21 81.99 2.22 -3 -2 21 85.75 2.35 -3 -2 21 82.22 2.30 -3 -2 21 85.79 2.16 -2 -2 21 18.62 0.89 -2 -2 21 19.72 0.70 -2 -2 21 19.54 0.74 -2 -2 21 19.08 0.92 -2 -2 21 20.22 0.96 -1 -2 21 55.11 1.68 -1 -2 21 56.11 1.55 -1 -2 21 56.70 1.47 -1 -2 21 58.46 1.74 -1 -2 21 54.68 1.64 0 -2 21 13.08 0.84 0 -2 21 14.32 0.81 0 -2 21 13.05 0.65 0 -2 21 13.61 0.79 -2 -1 21 12.50 0.78 -2 -1 21 12.56 0.72 -2 -1 21 13.13 0.57 -2 -1 21 12.65 0.83 -2 -1 21 12.99 0.65 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 93513 _shelx_res_file ; AYY262Zn84-2.res created by SHELXL-2014/7 TITL AYY262Zn84-2 in P-1 CELL 0.71073 11.17260 17.35650 18.12820 106.2323 94.7123 100.8044 ZERR 2.00 0.00080 0.00120 0.00120 0.0021 0.0022 0.0021 LATT 1 SFAC C H O Zn UNIT 128 112 76 12 L.S. 8 ACTA BOND $H EQIV $1 -x+2, -y+1, -z+2 EQIV $2 -x, -y+1, -z EQIV $3 -x+1, -y+1, -z EQIV $4 -x+1, -y+1, -z+1 EQIV $5 -x+2, -y+1, -z+1 EQIV $6 -x+1, -y+2, -z+1 EQIV $7 -x, -y+1, -z+1 EQIV $8 x, y+1, z EQIV $9 x, y, z-1 HTAB O14 O27_$1 HTAB O28 O13_$1 HTAB O29 O36 HTAB O30 O37_$2 HTAB O30 O10_$3 HTAB O31 O9_$3 HTAB O31 O27_$4 HTAB O32 O9 HTAB O33 O13_$5 HTAB O33 O23_$6 HTAB O34 O24_$6 HTAB O34 O38 HTAB O36 O22_$7 HTAB O36 O21 HTAB O37 O15_$8 HTAB O37 O18_$2 HTAB O38 O2 HTAB O38 O28_$9 FMAP 2 PLAN 2 HTAB SIZE 0.2 0.2 0.1 TEMP 298 WGHT 0.045700 7.229199 FVAR 0.11526 MOLE 1 ZN1 4 0.365321 0.398077 0.188397 11.00000 0.02062 0.01275 = 0.01932 0.00308 -0.00635 0.00239 ZN2 4 0.320727 0.576526 0.201683 11.00000 0.01994 0.01224 = 0.01538 0.00459 -0.00419 0.00232 ZN3 4 0.211491 0.455296 0.034438 11.00000 0.02477 0.00988 = 0.01504 0.00400 -0.00283 0.00394 ZN4 4 0.713446 0.962801 0.527677 11.00000 0.02528 0.01015 = 0.01777 0.00343 -0.00533 0.00430 ZN5 4 0.821136 0.080439 0.694749 11.00000 0.02174 0.01372 = 0.01653 0.00441 -0.00531 0.00418 ZN6 4 0.911008 0.914914 0.666173 11.00000 0.03199 0.01500 = 0.02499 -0.00195 -0.01498 0.00889 O1 3 0.423928 0.495322 0.294645 11.00000 0.03543 0.01588 = 0.01942 0.00187 -0.00923 -0.00157 O2 3 0.455104 0.623609 0.288753 11.00000 0.02426 0.01798 = 0.01955 0.00607 -0.00884 0.00259 O3 3 0.697735 0.842562 0.513667 11.00000 0.04615 0.01134 = 0.03179 0.00668 -0.01707 0.00288 O4 3 0.786636 0.814299 0.615258 11.00000 0.04361 0.01654 = 0.02405 0.00384 -0.01499 -0.00080 O5 3 0.664444 0.419867 0.484016 11.00000 0.03788 0.01050 = 0.02249 0.00729 -0.00626 0.00597 O6 3 0.725299 0.083789 0.533427 11.00000 0.04225 0.01339 = 0.02655 0.00703 -0.00138 0.00854 O7 3 0.780127 0.165482 0.656143 11.00000 0.05300 0.01971 = 0.02456 0.00927 -0.00422 0.01440 O8 3 0.529717 0.373375 0.200224 11.00000 0.01713 0.02522 = 0.03632 0.01309 0.00085 0.00456 O9 3 0.602712 0.461240 0.138512 11.00000 0.02139 0.06134 = 0.04869 0.04145 0.00477 0.01193 O10 3 1.072806 0.474708 0.114301 11.00000 0.02011 0.03713 = 0.01691 0.01153 0.00145 0.00427 O11 3 1.172044 0.522272 0.234916 11.00000 0.02049 0.04266 = 0.01955 0.00789 -0.00335 -0.00593 O12 3 0.950568 0.385929 0.431228 11.00000 0.04033 0.02268 = 0.01698 0.00846 -0.00483 0.00827 O13 3 1.152177 0.205221 0.660887 11.00000 0.07285 0.03958 = 0.02572 0.01111 -0.01103 0.02686 O14 3 1.217926 0.338326 0.725877 11.00000 0.07467 0.04388 = 0.02632 0.00888 -0.02198 0.01918 AFIX 3 H14 2 1.248239 0.319593 0.757903 11.00000 -1.50000 AFIX 0 O15 3 0.289204 -0.336959 0.160414 11.00000 0.05394 0.02022 = 0.02398 0.01079 -0.00718 0.01151 O16 3 0.235180 -0.421577 0.039363 11.00000 0.04558 0.01350 = 0.02597 0.00940 0.00198 0.00840 O17 3 0.160723 -0.091806 -0.020951 11.00000 0.03942 0.01152 = 0.02525 0.00833 -0.00877 0.00600 O18 3 -0.047656 0.115277 -0.218082 11.00000 0.02639 0.01590 = 0.02063 0.00631 -0.00953 0.00180 O19 3 -0.074165 -0.016506 -0.221534 11.00000 0.03371 0.01600 = 0.02155 0.00130 -0.00877 0.00191 O20 3 0.176205 0.331349 0.011266 11.00000 0.03988 0.01083 = 0.02641 0.00588 -0.01241 0.00282 O21 3 0.260231 0.298668 0.110852 11.00000 0.06529 0.01478 = 0.02670 0.00595 -0.02335 -0.00618 O22 3 0.045321 0.861881 0.708046 11.00000 0.01957 0.03120 = 0.03660 0.00907 0.00354 0.00202 O23 3 0.109023 0.948989 0.646496 11.00000 0.02106 0.05444 = 0.04159 0.02826 0.00265 0.01310 O24 3 0.577763 0.973392 0.610134 11.00000 0.02135 0.03719 = 0.02008 0.01359 0.00047 0.00290 O25 3 0.682208 1.018827 0.729370 11.00000 0.02224 0.04297 = 0.02513 0.01339 -0.00542 -0.00589 O26 3 0.465442 0.882128 0.932569 11.00000 0.04454 0.02504 = 0.01802 0.01099 -0.00529 0.00912 O27 3 0.674080 0.711793 1.167452 11.00000 0.07743 0.04077 = 0.02608 0.01012 -0.01346 0.02718 O28 3 0.732180 0.845120 1.233090 11.00000 0.06097 0.04443 = 0.02429 0.00965 -0.01615 0.01655 AFIX 3 H28 2 0.767615 0.827283 1.263963 11.00000 -1.50000 AFIX 0 O29 3 0.275029 0.347113 0.265112 11.00000 0.09594 0.05514 = 0.03993 0.00593 0.02159 -0.02935 AFIX 3 H29A 2 0.332102 0.335691 0.288374 11.00000 -1.50000 H29B 2 0.220655 0.305009 0.249731 11.00000 -1.50000 AFIX 0 O30 3 0.066021 0.431627 -0.053376 11.00000 0.03987 0.02664 = 0.02804 0.00618 -0.01323 0.01144 AFIX 3 H30B 2 0.035234 0.383419 -0.083507 11.00000 -1.50000 H30C 2 0.035294 0.465134 -0.071221 11.00000 -1.50000 AFIX 0 O31 3 0.339375 0.442908 -0.045173 11.00000 0.04521 0.02702 = 0.03044 0.01320 0.01386 0.01331 AFIX 3 H31C 2 0.353452 0.475598 -0.070017 11.00000 -1.50000 H31B 2 0.331115 0.397024 -0.076194 11.00000 -1.50000 AFIX 0 O32 3 0.350537 0.477856 0.127059 11.00000 0.01512 0.01471 = 0.01839 0.00433 -0.00044 0.00274 AFIX 3 H32 2 0.419685 0.483921 0.114442 11.00000 -1.50000 AFIX 0 O33 3 0.847115 0.952109 0.445762 11.00000 0.04983 0.02571 = 0.02979 0.01133 0.00615 0.01388 AFIX 3 H33A 2 0.848825 0.904439 0.417064 11.00000 -1.50000 H33B 2 0.841522 0.982436 0.416789 11.00000 -1.50000 AFIX 0 O34 3 0.572287 0.932922 0.439225 11.00000 0.04096 0.02321 = 0.03361 0.00490 -0.01771 0.00921 AFIX 3 H34B 2 0.534280 0.966230 0.430443 11.00000 -1.50000 H34C 2 0.523435 0.888803 0.430893 11.00000 -1.50000 AFIX 0 O35 3 0.868286 0.994057 0.612814 11.00000 0.01926 0.01836 = 0.02186 0.00241 -0.00273 0.00597 AFIX 3 H35A 2 0.926479 1.008334 0.591255 11.00000 -1.50000 AFIX 0 C1 1 0.474745 0.569455 0.320707 11.00000 0.01602 0.01746 = 0.01487 0.00357 -0.00082 0.00399 C2 1 0.560080 0.597558 0.396206 11.00000 0.01635 0.01489 = 0.01546 0.00419 -0.00168 0.00254 C3 1 0.600518 0.679988 0.435992 11.00000 0.01854 0.01415 = 0.01655 0.00778 -0.00279 0.00469 AFIX 43 H3 2 0.577283 0.719259 0.415354 11.00000 -1.20000 AFIX 0 C4 1 0.676524 0.704530 0.507428 11.00000 0.01915 0.01073 = 0.01618 0.00408 0.00020 0.00265 C5 1 0.710717 0.645417 0.537401 11.00000 0.01846 0.01465 = 0.01453 0.00618 -0.00319 0.00280 AFIX 43 H5 2 0.761277 0.661698 0.584911 11.00000 -1.20000 AFIX 0 C6 1 0.670523 0.561908 0.497457 11.00000 0.01884 0.01158 = 0.02019 0.00739 0.00022 0.00333 C7 1 0.594958 0.538383 0.426723 11.00000 0.02082 0.01180 = 0.02152 0.00455 -0.00267 0.00254 AFIX 43 H7 2 0.567406 0.482860 0.399505 11.00000 -1.20000 AFIX 0 C8 1 0.723338 0.794318 0.548923 11.00000 0.02003 0.01291 = 0.01724 0.00325 -0.00204 0.00392 C9 1 0.713171 0.501764 0.533511 11.00000 0.02712 0.01125 = 0.02237 0.00820 -0.00423 0.00259 AFIX 23 H9A 2 0.802405 0.512642 0.541096 11.00000 -1.20000 H9B 2 0.685599 0.508015 0.583793 11.00000 -1.20000 AFIX 0 C10 1 0.685844 0.357792 0.512621 11.00000 0.02137 0.01347 = 0.01998 0.00968 0.00307 0.00599 C11 1 0.634906 0.278234 0.464757 11.00000 0.02942 0.01788 = 0.01582 0.00547 -0.00384 0.00402 AFIX 43 H11 2 0.589569 0.269989 0.416761 11.00000 -1.20000 AFIX 0 C12 1 0.651623 0.211754 0.488449 11.00000 0.02870 0.01260 = 0.01987 0.00349 -0.00009 0.00335 AFIX 43 H12 2 0.617683 0.158671 0.456293 11.00000 -1.20000 AFIX 0 C13 1 0.719375 0.223657 0.560614 11.00000 0.02231 0.01431 = 0.01747 0.00686 0.00387 0.00702 C14 1 0.767723 0.303499 0.608361 11.00000 0.02286 0.01571 = 0.01709 0.00593 0.00072 0.00507 AFIX 43 H14A 2 0.811118 0.311894 0.656989 11.00000 -1.20000 AFIX 0 C15 1 0.752418 0.370362 0.584838 11.00000 0.02513 0.01079 = 0.01809 0.00273 -0.00030 0.00364 AFIX 43 H15 2 0.786312 0.423462 0.616971 11.00000 -1.20000 AFIX 0 C16 1 0.742842 0.152096 0.584209 11.00000 0.02061 0.01405 = 0.02269 0.00935 0.00272 0.00499 C17 1 0.617520 0.418149 0.180913 11.00000 0.01843 0.02358 = 0.01893 0.00536 0.00254 0.00547 C18 1 0.745603 0.415829 0.212640 11.00000 0.01691 0.01996 = 0.01550 0.00425 0.00050 0.00459 C19 1 0.847826 0.451189 0.185327 11.00000 0.02141 0.02055 = 0.01425 0.00683 0.00125 0.00579 AFIX 43 H19 2 0.837642 0.475792 0.146463 11.00000 -1.20000 AFIX 0 C20 1 0.965693 0.449900 0.216021 11.00000 0.01784 0.01856 = 0.01435 0.00415 0.00043 0.00202 C21 1 0.980587 0.412818 0.273777 11.00000 0.01795 0.02485 = 0.01727 0.00729 -0.00214 0.00388 AFIX 43 H21 2 1.059405 0.413478 0.295282 11.00000 -1.20000 AFIX 0 C22 1 0.878498 0.374563 0.299893 11.00000 0.02322 0.02212 = 0.01384 0.00727 0.00039 0.00413 C23 1 0.762071 0.377192 0.269777 11.00000 0.01966 0.02335 = 0.01975 0.00934 0.00434 0.00141 AFIX 43 H23 2 0.693654 0.352922 0.287754 11.00000 -1.20000 AFIX 0 C24 1 1.077878 0.485140 0.185550 11.00000 0.01687 0.01809 = 0.01650 0.00711 0.00115 0.00430 C25 1 0.896027 0.328163 0.357262 11.00000 0.02878 0.02516 = 0.01727 0.00956 -0.00235 0.00169 AFIX 23 H25A 2 0.817229 0.296405 0.361794 11.00000 -1.20000 H25B 2 0.949090 0.290482 0.339645 11.00000 -1.20000 AFIX 0 C26 1 0.991101 0.354570 0.487678 11.00000 0.02182 0.02627 = 0.01485 0.01102 0.00275 0.00883 C27 1 1.050786 0.413064 0.556609 11.00000 0.03045 0.02028 = 0.02057 0.00650 0.00123 0.00831 AFIX 43 H27 2 1.055939 0.468724 0.563108 11.00000 -1.20000 AFIX 0 C28 1 1.102256 0.387933 0.615234 11.00000 0.03071 0.02916 = 0.01602 0.00399 -0.00122 0.00752 AFIX 43 H28A 2 1.143081 0.426887 0.661128 11.00000 -1.20000 AFIX 0 C29 1 1.093465 0.304622 0.606124 11.00000 0.02571 0.03247 = 0.01623 0.01030 0.00325 0.01258 C30 1 1.028968 0.246630 0.538390 11.00000 0.02886 0.02539 = 0.02260 0.01131 0.00322 0.00968 AFIX 43 H30A 2 1.019993 0.190895 0.533050 11.00000 -1.20000 AFIX 0 C31 1 0.977957 0.271040 0.478796 11.00000 0.02534 0.02253 = 0.01623 0.00539 -0.00139 0.00462 AFIX 43 H31A 2 0.935425 0.232074 0.433384 11.00000 -1.20000 AFIX 0 C32 1 1.155657 0.277558 0.666241 11.00000 0.04100 0.03937 = 0.01891 0.01155 0.00253 0.01935 C33 1 0.252342 -0.352292 0.088076 11.00000 0.02021 0.01359 = 0.02379 0.00883 0.00264 0.00373 C34 1 0.228242 -0.282238 0.061668 11.00000 0.02217 0.01474 = 0.01959 0.00858 0.00300 0.00686 C35 1 0.271268 -0.201380 0.108386 11.00000 0.02382 0.01711 = 0.01845 0.00660 -0.00218 0.00443 AFIX 43 H35 2 0.313675 -0.191014 0.157712 11.00000 -1.20000 AFIX 0 C36 1 0.252164 -0.136238 0.082863 11.00000 0.02478 0.01114 = 0.02036 0.00436 -0.00133 0.00269 AFIX 43 H36 2 0.282343 -0.082451 0.114487 11.00000 -1.20000 AFIX 0 C37 1 0.187469 -0.151632 0.009528 11.00000 0.02174 0.01309 = 0.02158 0.00883 0.00088 0.00490 C38 1 0.143281 -0.232224 -0.037678 11.00000 0.03296 0.01818 = 0.01900 0.00771 -0.00383 0.00618 AFIX 43 H38 2 0.100086 -0.242548 -0.086771 11.00000 -1.20000 AFIX 0 C39 1 0.163460 -0.296723 -0.011757 11.00000 0.03233 0.01267 = 0.02022 0.00266 -0.00132 0.00462 AFIX 43 H39 2 0.133592 -0.350480 -0.043529 11.00000 -1.20000 AFIX 0 C40 1 0.206876 -0.009001 0.025877 11.00000 0.02654 0.01170 = 0.02485 0.00798 -0.00473 0.00323 AFIX 23 H40A 2 0.296148 0.003295 0.032589 11.00000 -1.20000 H40B 2 0.181107 -0.001773 0.076728 11.00000 -1.20000 AFIX 0 C41 1 0.160315 0.049229 -0.011049 11.00000 0.01800 0.01329 = 0.02194 0.00951 -0.00072 0.00249 C42 1 0.195737 0.132916 0.030181 11.00000 0.01979 0.01410 = 0.01642 0.00564 -0.00453 0.00181 AFIX 43 H42 2 0.244092 0.149445 0.078493 11.00000 -1.20000 AFIX 0 C43 1 0.159953 0.191653 0.000219 11.00000 0.01848 0.01270 = 0.01654 0.00572 -0.00152 0.00162 C44 1 0.086967 0.167150 -0.071790 11.00000 0.01980 0.01224 = 0.01686 0.00694 -0.00275 0.00397 AFIX 43 H44 2 0.062294 0.206169 -0.092204 11.00000 -1.20000 AFIX 0 C45 1 0.051173 0.084211 -0.112995 11.00000 0.01782 0.01469 = 0.01503 0.00479 -0.00256 0.00328 C46 1 0.088122 0.025126 -0.083080 11.00000 0.02200 0.00950 = 0.02260 0.00292 -0.00217 0.00166 AFIX 43 H46 2 0.064392 -0.030295 -0.111379 11.00000 -1.20000 AFIX 0 C47 1 -0.028623 0.058800 -0.189925 11.00000 0.01549 0.01465 = 0.01635 0.00190 -0.00252 0.00240 C48 1 0.202276 0.281658 0.044467 11.00000 0.01974 0.01188 = 0.01661 0.00406 -0.00167 0.00156 C49 1 0.132088 0.905897 0.688483 11.00000 0.01900 0.02637 = 0.02021 0.00181 0.00184 0.00417 C50 1 0.261705 0.905257 0.715552 11.00000 0.02000 0.02139 = 0.01590 0.00445 0.00077 0.00419 C51 1 0.359530 0.941672 0.685245 11.00000 0.02317 0.01952 = 0.01634 0.00667 -0.00085 0.00490 AFIX 43 H51 2 0.344866 0.965526 0.646356 11.00000 -1.20000 AFIX 0 C52 1 0.479443 0.942312 0.713284 11.00000 0.01945 0.02028 = 0.01555 0.00514 -0.00108 0.00250 C53 1 0.500776 0.905574 0.770885 11.00000 0.02156 0.02742 = 0.02174 0.00917 -0.00485 0.00430 AFIX 43 H53 2 0.581177 0.907360 0.790465 11.00000 -1.20000 AFIX 0 C54 1 0.402966 0.866214 0.799438 11.00000 0.03093 0.02209 = 0.01627 0.00851 -0.00038 0.00308 C55 1 0.284147 0.867127 0.772131 11.00000 0.02446 0.02359 = 0.02049 0.00818 0.00271 0.00058 AFIX 43 H55 2 0.218325 0.842041 0.791674 11.00000 -1.20000 AFIX 0 C56 1 0.587232 0.980940 0.681242 11.00000 0.01924 0.01775 = 0.02058 0.00815 -0.00151 0.00556 C57 1 0.425558 0.821957 0.857786 11.00000 0.03737 0.02498 = 0.01827 0.00937 -0.00433 0.00247 AFIX 23 H57A 2 0.350543 0.783988 0.858962 11.00000 -1.20000 H57B 2 0.488247 0.790843 0.843804 11.00000 -1.20000 AFIX 0 C58 1 0.504873 0.853269 0.991209 11.00000 0.02294 0.02672 = 0.01785 0.01149 0.00176 0.00826 C59 1 0.556401 0.913500 1.061045 11.00000 0.03312 0.02067 = 0.02373 0.00771 0.00283 0.00983 AFIX 43 H59 2 0.555538 0.968391 1.067112 11.00000 -1.20000 AFIX 0 C60 1 0.608625 0.890828 1.120986 11.00000 0.03051 0.03065 = 0.01628 0.00397 -0.00084 0.00613 AFIX 43 H60 2 0.645444 0.930874 1.167203 11.00000 -1.20000 AFIX 0 C61 1 0.606730 0.808361 1.112927 11.00000 0.02552 0.03333 = 0.01809 0.01080 0.00253 0.01139 C62 1 0.547911 0.748390 1.044585 11.00000 0.02906 0.02363 = 0.02440 0.01113 0.00095 0.00784 AFIX 43 H62 2 0.542659 0.693110 1.040065 11.00000 -1.20000 AFIX 0 C63 1 0.497205 0.770428 0.983332 11.00000 0.02768 0.02312 = 0.01832 0.00738 -0.00186 0.00583 AFIX 43 H63 2 0.458542 0.730369 0.937541 11.00000 -1.20000 AFIX 0 C64 1 0.672352 0.783319 1.173069 11.00000 0.03839 0.03837 = 0.01932 0.01047 0.00200 0.01657 O36 3 0.086016 0.217531 0.201833 11.00000 0.16315 0.09781 = 0.09766 0.03189 0.05663 -0.04598 AFIX 3 H36A 2 0.050954 0.175237 0.209868 11.00000 -1.50000 H36B 2 0.105978 0.204881 0.158360 11.00000 -1.50000 AFIX 0 O37 3 0.021607 0.699723 0.189168 11.00000 0.07684 AFIX 3 H37A 2 0.091477 0.692193 0.184149 11.00000 -1.50000 H37B 2 0.025918 0.750235 0.195576 11.00000 -1.50000 AFIX 0 O38 3 0.483044 0.798706 0.311042 11.00000 0.06001 0.03615 = 0.04722 0.00666 0.00156 -0.00172 AFIX 3 H38A 2 0.467389 0.750835 0.316003 11.00000 -1.50000 H38B 2 0.556458 0.809105 0.302044 11.00000 -1.50000 AFIX 0 HKLF 4 REM AYY262Zn84-2 in P-1 REM R1 = 0.0335 for 10655 Fo > 4sig(Fo) and 0.0371 for all 11623 data REM 968 parameters refined using 0 restraints END WGHT 0.0462 7.1331 REM Instructions for potential hydrogen bonds HTAB O14 O27_$1 HTAB O28 O13_$1 HTAB O29 O36 HTAB O30 O37_$2 HTAB O30 O10_$3 HTAB O31 O9_$3 HTAB O31 O27_$4 HTAB O32 O9 HTAB O33 O13_$5 HTAB O33 O23_$6 HTAB O34 O24_$6 HTAB O34 O38 HTAB O36 O22_$7 HTAB O36 O21 HTAB O37 O15_$8 HTAB O37 O18_$2 HTAB O38 O2 HTAB O38 O28_$9 REM Highest difference peak 2.731, deepest hole -1.863, 1-sigma level 0.081 Q1 1 0.8589 0.8996 0.6964 11.00000 0.05 2.73 Q2 1 0.4564 0.3098 0.3245 11.00000 0.05 1.93 ; _shelx_res_checksum 39914 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 Zn Zn1 0.36532(3) 0.39808(2) 0.18840(2) 0.01865(9) Uani d 1 Zn Zn2 0.32073(3) 0.57653(2) 0.20168(2) 0.01633(8) Uani d 1 Zn Zn3 0.21149(3) 0.45530(2) 0.03444(2) 0.01683(8) Uani d 1 Zn Zn4 0.71345(3) 0.96280(2) 0.52768(2) 0.01834(9) Uani d 1 Zn Zn5 0.82114(3) 0.08044(2) 0.69475(2) 0.01780(8) Uani d 1 Zn Zn6 0.91101(3) 0.91491(2) 0.66617(2) 0.02628(10) Uani d 1 O O1 0.4239(2) 0.49532(12) 0.29465(12) 0.0261(5) Uani d 1 O O2 0.45510(18) 0.62361(12) 0.28875(11) 0.0215(4) Uani d 1 O O3 0.6977(2) 0.84256(12) 0.51367(13) 0.0315(5) Uani d 1 O O4 0.7866(2) 0.81430(13) 0.61526(13) 0.0307(5) Uani d 1 O O5 0.6644(2) 0.41987(12) 0.48402(12) 0.0237(4) Uani d 1 O O6 0.7253(2) 0.08379(12) 0.53343(12) 0.0272(5) Uani d 1 O O7 0.7801(2) 0.16548(13) 0.65614(13) 0.0316(5) Uani d 1 O O8 0.52972(18) 0.37337(13) 0.20022(13) 0.0256(5) Uani d 1 O O9 0.6027(2) 0.46124(17) 0.13851(15) 0.0382(6) Uani d 1 O O10 1.07281(18) 0.47471(14) 0.11430(11) 0.0244(5) Uani d 1 O O11 1.17204(19) 0.52227(15) 0.23492(12) 0.0300(5) Uani d 1 O O12 0.9506(2) 0.38593(13) 0.43123(12) 0.0265(5) Uani d 1 O O13 1.1522(3) 0.20522(16) 0.66089(14) 0.0449(7) Uani d 1 O O14 1.2179(3) 0.33833(17) 0.72588(14) 0.0495(7) Uani d 1 H H14 1.2482 0.3196 0.7579 0.074 Uiso d 1 O O15 0.2892(2) -0.33696(13) 0.16041(13) 0.0321(5) Uani d 1 O O16 0.2352(2) -0.42158(12) 0.03936(12) 0.0276(5) Uani d 1 O O17 0.1607(2) -0.09181(12) -0.02095(12) 0.0255(5) Uani d 1 O O18 -0.04766(19) 0.11528(12) -0.21808(12) 0.0220(4) Uani d 1 O O19 -0.0742(2) -0.01651(12) -0.22153(12) 0.0259(5) Uani d 1 O O20 0.1762(2) 0.33135(12) 0.01127(12) 0.0270(5) Uani d 1 O O21 0.2602(3) 0.29867(13) 0.11085(13) 0.0395(6) Uani d 1 O O22 0.04532(19) 0.86188(14) 0.70805(13) 0.0299(5) Uani d 1 O O23 0.1090(2) 0.94899(16) 0.64650(14) 0.0356(6) Uani d 1 O O24 0.57776(19) 0.97339(14) 0.61013(12) 0.0258(5) Uani d 1 O O25 0.6822(2) 1.01883(15) 0.72937(13) 0.0318(5) Uani d 1 O O26 0.4654(2) 0.88213(13) 0.93257(12) 0.0286(5) Uani d 1 O O27 0.6741(3) 0.71179(16) 1.16745(14) 0.0474(7) Uani d 1 O O28 0.7322(3) 0.84512(16) 1.23309(14) 0.0440(7) Uani d 1 H H28 0.7676 0.8273 1.2640 0.066 Uiso d 1 O O29 0.2750(3) 0.34711(19) 0.26511(17) 0.0710(11) Uani d 1 H H29A 0.3321 0.3357 0.2884 0.107 Uiso d 1 H H29B 0.2207 0.3050 0.2497 0.107 Uiso d 1 O O30 0.0660(2) 0.43163(14) -0.05338(13) 0.0325(5) Uani d 1 H H30B 0.0352 0.3834 -0.0835 0.049 Uiso d 1 H H30C 0.0353 0.4651 -0.0712 0.049 Uiso d 1 O O31 0.3394(2) 0.44291(14) -0.04517(13) 0.0320(5) Uani d 1 H H31C 0.3535 0.4756 -0.0700 0.048 Uiso d 1 H H31B 0.3311 0.3970 -0.0762 0.048 Uiso d 1 O O32 0.35054(17) 0.47786(11) 0.12706(11) 0.0165(4) Uani d 1 H H32 0.4197 0.4839 0.1144 0.025 Uiso d 1 O O33 0.8471(2) 0.95211(14) 0.44576(13) 0.0337(5) Uani d 1 H H33A 0.8488 0.9044 0.4171 0.051 Uiso d 1 H H33B 0.8415 0.9824 0.4168 0.051 Uiso d 1 O O34 0.5723(2) 0.93292(14) 0.43922(13) 0.0344(6) Uani d 1 H H34B 0.5343 0.9662 0.4304 0.052 Uiso d 1 H H34C 0.5234 0.8888 0.4309 0.052 Uiso d 1 O O35 0.86829(18) 0.99406(12) 0.61281(11) 0.0207(4) Uani d 1 H H35A 0.9265 1.0083 0.5913 0.031 Uiso d 1 C C1 0.4747(2) 0.56945(17) 0.32071(15) 0.0165(6) Uani d 1 C C2 0.5601(2) 0.59756(16) 0.39621(15) 0.0160(5) Uani d 1 C C3 0.6005(2) 0.67999(16) 0.43599(15) 0.0159(5) Uani d 1 H H3 0.5773 0.7193 0.4154 0.019 Uiso calc 1 C C4 0.6765(2) 0.70453(16) 0.50743(15) 0.0156(5) Uani d 1 C C5 0.7107(2) 0.64542(16) 0.53740(16) 0.0160(5) Uani d 1 H H5 0.7613 0.6617 0.5849 0.019 Uiso calc 1 C C6 0.6705(2) 0.56191(16) 0.49746(16) 0.0165(5) Uani d 1 C C7 0.5950(3) 0.53838(17) 0.42672(16) 0.0186(6) Uani d 1 H H7 0.5674 0.4829 0.3995 0.022 Uiso calc 1 C C8 0.7233(3) 0.79432(16) 0.54892(16) 0.0172(6) Uani d 1 C C9 0.7132(3) 0.50176(16) 0.53351(17) 0.0203(6) Uani d 1 H H9A 0.8024 0.5126 0.5411 0.024 Uiso calc 1 H H9B 0.6856 0.5080 0.5838 0.024 Uiso calc 1 C C10 0.6858(3) 0.35779(16) 0.51262(16) 0.0170(5) Uani d 1 C C11 0.6349(3) 0.27823(18) 0.46476(16) 0.0215(6) Uani d 1 H H11 0.5896 0.2700 0.4168 0.026 Uiso calc 1 C C12 0.6516(3) 0.21175(17) 0.48845(17) 0.0211(6) Uani d 1 H H12 0.6177 0.1587 0.4563 0.025 Uiso calc 1 C C13 0.7194(3) 0.22366(17) 0.56061(16) 0.0171(6) Uani d 1 C C14 0.7677(3) 0.30350(17) 0.60836(16) 0.0184(6) Uani d 1 H H14A 0.8111 0.3119 0.6570 0.022 Uiso calc 1 C C15 0.7524(3) 0.37036(17) 0.58484(16) 0.0186(6) Uani d 1 H H15 0.7863 0.4235 0.6170 0.022 Uiso calc 1 C C16 0.7428(3) 0.15210(17) 0.58421(16) 0.0182(6) Uani d 1 C C17 0.6175(3) 0.41815(18) 0.18091(16) 0.0204(6) Uani d 1 C C18 0.7456(2) 0.41583(17) 0.21264(16) 0.0177(6) Uani d 1 C C19 0.8478(3) 0.45119(17) 0.18533(16) 0.0183(6) Uani d 1 H H19 0.8376 0.4758 0.1465 0.022 Uiso calc 1 C C20 0.9657(3) 0.44990(17) 0.21602(15) 0.0175(6) Uani d 1 C C21 0.9806(3) 0.41282(18) 0.27378(16) 0.0202(6) Uani d 1 H H21 1.0594 0.4135 0.2953 0.024 Uiso calc 1 C C22 0.8785(3) 0.37456(18) 0.29989(16) 0.0196(6) Uani d 1 C C23 0.7621(3) 0.37719(18) 0.26978(16) 0.0207(6) Uani d 1 H H23 0.6937 0.3529 0.2878 0.025 Uiso calc 1 C C24 1.0779(2) 0.48514(17) 0.18555(16) 0.0168(6) Uani d 1 C C25 0.8960(3) 0.32816(19) 0.35726(17) 0.0240(6) Uani d 1 H H25A 0.8172 0.2964 0.3618 0.029 Uiso calc 1 H H25B 0.9491 0.2905 0.3396 0.029 Uiso calc 1 C C26 0.9911(3) 0.35457(18) 0.48768(16) 0.0195(6) Uani d 1 C C27 1.0508(3) 0.41306(19) 0.55661(17) 0.0235(6) Uani d 1 H H27 1.0559 0.4687 0.5631 0.028 Uiso calc 1 C C28 1.1023(3) 0.3879(2) 0.61523(17) 0.0260(7) Uani d 1 H H28A 1.1431 0.4269 0.6611 0.031 Uiso calc 1 C C29 1.0935(3) 0.3046(2) 0.60612(17) 0.0233(6) Uani d 1 C C30 1.0290(3) 0.24663(19) 0.53839(17) 0.0243(6) Uani d 1 H H30A 1.0200 0.1909 0.5330 0.029 Uiso calc 1 C C31 0.9780(3) 0.27104(18) 0.47880(17) 0.0218(6) Uani d 1 H H31A 0.9354 0.2321 0.4334 0.026 Uiso calc 1 C C32 1.1557(3) 0.2776(2) 0.66624(18) 0.0312(7) Uani d 1 C C33 0.2523(3) -0.35229(17) 0.08808(17) 0.0186(6) Uani d 1 C C34 0.2282(3) -0.28224(17) 0.06167(16) 0.0177(6) Uani d 1 C C35 0.2713(3) -0.20138(17) 0.10839(17) 0.0199(6) Uani d 1 H H35 0.3137 -0.1910 0.1577 0.024 Uiso calc 1 C C36 0.2522(3) -0.13624(17) 0.08286(16) 0.0193(6) Uani d 1 H H36 0.2823 -0.0825 0.1145 0.023 Uiso calc 1 C C37 0.1875(3) -0.15163(17) 0.00953(16) 0.0180(6) Uani d 1 C C38 0.1433(3) -0.23222(18) -0.03768(17) 0.0233(6) Uani d 1 H H38 0.1001 -0.2425 -0.0868 0.028 Uiso calc 1 C C39 0.1635(3) -0.29672(17) -0.01176(17) 0.0226(6) Uani d 1 H H39 0.1336 -0.3505 -0.0435 0.027 Uiso calc 1 C C40 0.2069(3) -0.00900(17) 0.02588(17) 0.0211(6) Uani d 1 H H40A 0.2961 0.0033 0.0326 0.025 Uiso calc 1 H H40B 0.1811 -0.0018 0.0767 0.025 Uiso calc 1 C C41 0.1603(2) 0.04923(17) -0.01105(16) 0.0172(6) Uani d 1 C C42 0.1957(2) 0.13292(16) 0.03018(16) 0.0172(6) Uani d 1 H H42 0.2441 0.1494 0.0785 0.021 Uiso calc 1 C C43 0.1600(2) 0.19165(16) 0.00022(16) 0.0161(5) Uani d 1 C C44 0.0870(2) 0.16715(16) -0.07179(16) 0.0160(5) Uani d 1 H H44 0.0623 0.2062 -0.0922 0.019 Uiso calc 1 C C45 0.0512(2) 0.08421(16) -0.11300(15) 0.0161(5) Uani d 1 C C46 0.0881(3) 0.02513(17) -0.08308(17) 0.0190(6) Uani d 1 H H46 0.0644 -0.0303 -0.1114 0.023 Uiso calc 1 C C47 -0.0286(2) 0.05880(16) -0.18992(16) 0.0165(6) Uani d 1 C C48 0.2023(2) 0.28166(16) 0.04447(16) 0.0166(6) Uani d 1 C C49 0.1321(3) 0.90590(19) 0.68848(17) 0.0231(6) Uani d 1 C C50 0.2617(3) 0.90526(18) 0.71555(16) 0.0195(6) Uani d 1 C C51 0.3595(3) 0.94167(17) 0.68525(16) 0.0196(6) Uani d 1 H H51 0.3449 0.9655 0.6464 0.024 Uiso calc 1 C C52 0.4794(3) 0.94231(17) 0.71328(16) 0.0189(6) Uani d 1 C C53 0.5008(3) 0.90557(19) 0.77089(17) 0.0238(6) Uani d 1 H H53 0.5812 0.9074 0.7905 0.029 Uiso calc 1 C C54 0.4030(3) 0.86621(18) 0.79944(17) 0.0231(6) Uani d 1 C C55 0.2841(3) 0.86713(18) 0.77213(17) 0.0232(6) Uani d 1 H H55 0.2183 0.8420 0.7917 0.028 Uiso calc 1 C C56 0.5872(3) 0.98094(17) 0.68124(16) 0.0187(6) Uani d 1 C C57 0.4256(3) 0.82196(19) 0.85779(17) 0.0274(7) Uani d 1 H H57A 0.3505 0.7840 0.8590 0.033 Uiso calc 1 H H57B 0.4882 0.7908 0.8438 0.033 Uiso calc 1 C C58 0.5049(3) 0.85327(19) 0.99121(17) 0.0212(6) Uani d 1 C C59 0.5564(3) 0.91350(19) 1.06105(18) 0.0252(6) Uani d 1 H H59 0.5555 0.9684 1.0671 0.030 Uiso calc 1 C C60 0.6086(3) 0.8908(2) 1.12099(17) 0.0268(7) Uani d 1 H H60 0.6454 0.9309 1.1672 0.032 Uiso calc 1 C C61 0.6067(3) 0.8084(2) 1.11293(17) 0.0244(6) Uani d 1 C C62 0.5479(3) 0.74839(19) 1.04458(18) 0.0248(6) Uani d 1 H H62 0.5427 0.6931 1.0401 0.030 Uiso calc 1 C C63 0.4972(3) 0.77043(19) 0.98333(17) 0.0231(6) Uani d 1 H H63 0.4585 0.7304 0.9375 0.028 Uiso calc 1 C C64 0.6724(3) 0.7833(2) 1.17307(18) 0.0307(7) Uani d 1 O O36 0.0860(5) 0.2175(3) 0.2018(3) 0.127(2) Uani d 1 H H36A 0.0510 0.1752 0.2099 0.191 Uiso d 1 H H36B 0.1060 0.2049 0.1584 0.191 Uiso d 1 O O37 0.0216(4) 0.6997(2) 0.1892(2) 0.0768(10) Uiso d 1 H H37A 0.0915 0.6922 0.1841 0.115 Uiso d 1 H H37B 0.0259 0.7502 0.1956 0.115 Uiso d 1 O O38 0.4830(3) 0.79871(17) 0.31104(16) 0.0511(7) Uani d 1 H H38A 0.4674 0.7508 0.3160 0.077 Uiso d 1 H H38B 0.5565 0.8091 0.3020 0.077 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 0.02062(17) 0.01275(16) 0.01932(17) 0.00239(12) -0.00635(13) 0.00308(13) Zn2 0.01994(17) 0.01224(16) 0.01538(16) 0.00232(12) -0.00419(12) 0.00459(12) Zn3 0.02477(17) 0.00988(16) 0.01504(16) 0.00394(12) -0.00283(13) 0.00400(12) Zn4 0.02528(18) 0.01015(16) 0.01777(17) 0.00430(13) -0.00533(13) 0.00343(12) Zn5 0.02174(17) 0.01372(16) 0.01653(16) 0.00418(13) -0.00531(13) 0.00441(13) Zn6 0.0320(2) 0.01500(17) 0.02499(19) 0.00889(14) -0.01498(15) -0.00195(14) O1 0.0354(12) 0.0159(10) 0.0194(10) -0.0016(9) -0.0092(9) 0.0019(8) O2 0.0243(10) 0.0180(10) 0.0196(10) 0.0026(8) -0.0088(8) 0.0061(8) O3 0.0462(14) 0.0113(10) 0.0318(12) 0.0029(9) -0.0171(10) 0.0067(9) O4 0.0436(13) 0.0165(11) 0.0240(11) -0.0008(9) -0.0150(10) 0.0038(9) O5 0.0379(12) 0.0105(9) 0.0225(10) 0.0060(8) -0.0063(9) 0.0073(8) O6 0.0423(13) 0.0134(10) 0.0265(11) 0.0085(9) -0.0014(10) 0.0070(9) O7 0.0530(15) 0.0197(11) 0.0246(11) 0.0144(10) -0.0042(10) 0.0093(9) O8 0.0171(10) 0.0252(11) 0.0363(12) 0.0046(8) 0.0008(9) 0.0131(10) O9 0.0214(11) 0.0613(17) 0.0487(15) 0.0119(11) 0.0048(10) 0.0415(14) O10 0.0201(10) 0.0371(12) 0.0169(10) 0.0043(9) 0.0014(8) 0.0115(9) O11 0.0205(11) 0.0427(14) 0.0195(11) -0.0059(9) -0.0033(9) 0.0079(10) O12 0.0403(13) 0.0227(11) 0.0170(10) 0.0083(9) -0.0048(9) 0.0085(9) O13 0.0729(19) 0.0396(15) 0.0257(12) 0.0269(13) -0.0110(12) 0.0111(11) O14 0.075(2) 0.0439(15) 0.0263(13) 0.0192(14) -0.0220(13) 0.0089(12) O15 0.0539(15) 0.0202(11) 0.0240(11) 0.0115(10) -0.0072(10) 0.0108(9) O16 0.0456(13) 0.0135(10) 0.0260(11) 0.0084(9) 0.0020(10) 0.0094(9) O17 0.0394(12) 0.0115(10) 0.0253(11) 0.0060(9) -0.0088(9) 0.0083(8) O18 0.0264(11) 0.0159(10) 0.0206(10) 0.0018(8) -0.0095(8) 0.0063(8) O19 0.0337(12) 0.0160(10) 0.0216(11) 0.0019(9) -0.0088(9) 0.0013(8) O20 0.0399(13) 0.0108(10) 0.0264(11) 0.0028(9) -0.0124(9) 0.0059(9) O21 0.0653(17) 0.0148(11) 0.0267(12) -0.0062(11) -0.0233(12) 0.0059(9) O22 0.0196(11) 0.0312(12) 0.0366(13) 0.0020(9) 0.0035(9) 0.0091(10) O23 0.0211(11) 0.0544(16) 0.0416(14) 0.0131(11) 0.0027(10) 0.0283(12) O24 0.0213(10) 0.0372(12) 0.0201(11) 0.0029(9) 0.0005(8) 0.0136(9) O25 0.0222(11) 0.0430(14) 0.0251(11) -0.0059(10) -0.0054(9) 0.0134(10) O26 0.0445(13) 0.0250(11) 0.0180(10) 0.0091(10) -0.0053(9) 0.0110(9) O27 0.077(2) 0.0408(15) 0.0261(13) 0.0272(14) -0.0135(13) 0.0101(11) O28 0.0610(17) 0.0444(15) 0.0243(12) 0.0165(13) -0.0162(12) 0.0097(11) O29 0.096(3) 0.0551(19) 0.0399(16) -0.0294(17) 0.0216(16) 0.0059(14) O30 0.0399(13) 0.0266(12) 0.0280(12) 0.0114(10) -0.0132(10) 0.0062(10) O31 0.0452(14) 0.0270(12) 0.0304(12) 0.0133(10) 0.0139(10) 0.0132(10) O32 0.0151(9) 0.0147(9) 0.0184(9) 0.0027(7) -0.0004(7) 0.0043(8) O33 0.0498(14) 0.0257(12) 0.0298(12) 0.0139(11) 0.0061(11) 0.0113(10) O34 0.0410(13) 0.0232(12) 0.0336(13) 0.0092(10) -0.0177(11) 0.0049(10) O35 0.0193(10) 0.0184(10) 0.0219(10) 0.0060(8) -0.0027(8) 0.0024(8) C1 0.0160(13) 0.0175(14) 0.0149(13) 0.0040(11) -0.0008(10) 0.0036(11) C2 0.0163(13) 0.0149(13) 0.0155(13) 0.0025(10) -0.0017(11) 0.0042(11) C3 0.0185(13) 0.0141(13) 0.0166(13) 0.0047(10) -0.0028(11) 0.0078(11) C4 0.0192(13) 0.0107(13) 0.0162(13) 0.0026(10) 0.0002(11) 0.0041(10) C5 0.0185(13) 0.0147(13) 0.0145(13) 0.0028(10) -0.0032(10) 0.0062(11) C6 0.0188(13) 0.0116(13) 0.0202(14) 0.0033(10) 0.0002(11) 0.0074(11) C7 0.0208(14) 0.0118(13) 0.0215(14) 0.0025(11) -0.0027(11) 0.0045(11) C8 0.0200(14) 0.0129(13) 0.0172(14) 0.0039(11) -0.0020(11) 0.0032(11) C9 0.0271(15) 0.0112(13) 0.0224(14) 0.0026(11) -0.0042(12) 0.0082(11) C10 0.0214(14) 0.0135(13) 0.0200(14) 0.0060(11) 0.0031(11) 0.0097(11) C11 0.0294(16) 0.0179(14) 0.0158(14) 0.0040(12) -0.0038(12) 0.0055(11) C12 0.0287(15) 0.0126(13) 0.0199(14) 0.0033(11) -0.0001(12) 0.0035(11) C13 0.0223(14) 0.0143(13) 0.0175(13) 0.0070(11) 0.0039(11) 0.0069(11) C14 0.0229(14) 0.0157(14) 0.0171(13) 0.0051(11) 0.0007(11) 0.0059(11) C15 0.0251(15) 0.0108(13) 0.0181(14) 0.0036(11) -0.0003(11) 0.0027(11) C16 0.0206(14) 0.0141(14) 0.0227(15) 0.0050(11) 0.0027(11) 0.0093(12) C17 0.0184(14) 0.0236(15) 0.0189(14) 0.0055(11) 0.0025(11) 0.0054(12) C18 0.0169(13) 0.0200(14) 0.0155(13) 0.0046(11) 0.0005(11) 0.0043(11) C19 0.0214(14) 0.0205(14) 0.0142(13) 0.0058(11) 0.0012(11) 0.0068(11) C20 0.0178(13) 0.0186(14) 0.0144(13) 0.0020(11) 0.0004(11) 0.0042(11) C21 0.0179(14) 0.0248(15) 0.0173(14) 0.0039(11) -0.0021(11) 0.0073(12) C22 0.0232(14) 0.0221(15) 0.0138(13) 0.0041(11) 0.0004(11) 0.0073(11) C23 0.0197(14) 0.0233(15) 0.0197(14) 0.0014(11) 0.0043(11) 0.0093(12) C24 0.0169(13) 0.0181(14) 0.0165(14) 0.0043(11) 0.0011(11) 0.0071(11) C25 0.0288(16) 0.0252(16) 0.0173(14) 0.0017(12) -0.0023(12) 0.0096(12) C26 0.0218(14) 0.0263(15) 0.0148(13) 0.0088(12) 0.0028(11) 0.0110(12) C27 0.0304(16) 0.0203(15) 0.0206(15) 0.0083(12) 0.0012(12) 0.0065(12) C28 0.0307(16) 0.0292(17) 0.0160(14) 0.0075(13) -0.0012(12) 0.0040(12) C29 0.0257(15) 0.0325(17) 0.0162(14) 0.0126(13) 0.0033(12) 0.0103(13) C30 0.0289(16) 0.0254(16) 0.0226(15) 0.0097(13) 0.0032(12) 0.0113(13) C31 0.0253(15) 0.0225(15) 0.0162(14) 0.0046(12) -0.0014(11) 0.0054(12) C32 0.0410(19) 0.039(2) 0.0189(15) 0.0194(15) 0.0025(14) 0.0116(14) C33 0.0202(14) 0.0136(14) 0.0238(15) 0.0037(11) 0.0026(11) 0.0088(12) C34 0.0222(14) 0.0147(13) 0.0196(14) 0.0069(11) 0.0030(11) 0.0086(11) C35 0.0238(14) 0.0171(14) 0.0185(14) 0.0044(11) -0.0022(11) 0.0066(11) C36 0.0248(15) 0.0111(13) 0.0204(14) 0.0027(11) -0.0013(11) 0.0044(11) C37 0.0217(14) 0.0131(13) 0.0216(14) 0.0049(11) 0.0009(11) 0.0088(11) C38 0.0330(16) 0.0182(15) 0.0190(14) 0.0062(12) -0.0038(12) 0.0077(12) C39 0.0323(16) 0.0127(14) 0.0202(14) 0.0046(12) -0.0013(12) 0.0027(11) C40 0.0265(15) 0.0117(13) 0.0248(15) 0.0032(11) -0.0047(12) 0.0080(12) C41 0.0180(13) 0.0133(13) 0.0219(14) 0.0025(10) -0.0007(11) 0.0095(11) C42 0.0198(13) 0.0141(13) 0.0164(13) 0.0018(11) -0.0045(11) 0.0056(11) C43 0.0185(13) 0.0127(13) 0.0165(13) 0.0016(10) -0.0015(11) 0.0057(11) C44 0.0198(13) 0.0122(13) 0.0169(13) 0.0040(10) -0.0028(11) 0.0069(11) C45 0.0178(13) 0.0147(13) 0.0150(13) 0.0033(10) -0.0026(11) 0.0048(11) C46 0.0220(14) 0.0095(13) 0.0226(14) 0.0017(11) -0.0022(11) 0.0029(11) C47 0.0155(13) 0.0147(14) 0.0163(13) 0.0024(10) -0.0025(10) 0.0019(11) C48 0.0197(13) 0.0119(13) 0.0166(13) 0.0016(10) -0.0017(11) 0.0041(11) C49 0.0190(14) 0.0264(16) 0.0202(14) 0.0042(12) 0.0018(12) 0.0018(12) C50 0.0200(14) 0.0214(14) 0.0159(13) 0.0042(11) 0.0008(11) 0.0044(11) C51 0.0232(14) 0.0195(14) 0.0163(13) 0.0049(11) -0.0008(11) 0.0067(11) C52 0.0195(14) 0.0203(14) 0.0156(13) 0.0025(11) -0.0011(11) 0.0051(11) C53 0.0216(15) 0.0274(16) 0.0217(15) 0.0043(12) -0.0049(12) 0.0092(12) C54 0.0309(16) 0.0221(15) 0.0163(14) 0.0031(12) -0.0004(12) 0.0085(12) C55 0.0245(15) 0.0236(15) 0.0205(14) 0.0006(12) 0.0027(12) 0.0082(12) C56 0.0192(14) 0.0177(14) 0.0206(14) 0.0056(11) -0.0015(11) 0.0082(11) C57 0.0374(18) 0.0250(16) 0.0183(15) 0.0025(13) -0.0043(13) 0.0094(13) C58 0.0229(14) 0.0267(16) 0.0179(14) 0.0083(12) 0.0018(11) 0.0115(12) C59 0.0331(17) 0.0207(15) 0.0237(15) 0.0098(13) 0.0028(13) 0.0077(12) C60 0.0305(16) 0.0307(17) 0.0163(14) 0.0061(13) -0.0008(12) 0.0040(13) C61 0.0255(15) 0.0333(17) 0.0181(14) 0.0114(13) 0.0025(12) 0.0108(13) C62 0.0291(16) 0.0236(15) 0.0244(15) 0.0078(13) 0.0010(13) 0.0111(13) C63 0.0277(15) 0.0231(15) 0.0183(14) 0.0058(12) -0.0019(12) 0.0074(12) C64 0.0384(19) 0.038(2) 0.0193(15) 0.0166(15) 0.0020(14) 0.0105(14) O36 0.163(5) 0.098(3) 0.098(3) -0.046(3) 0.057(3) 0.032(3) O38 0.0600(18) 0.0361(15) 0.0472(16) -0.0017(13) 0.0016(13) 0.0067(12) 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' 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 O8 Zn1 O21 . . 105.57(10) O8 Zn1 O32 . . 114.76(8) O21 Zn1 O32 . . 97.13(8) O8 Zn1 O29 . . 103.04(13) O21 Zn1 O29 . . 81.98(11) O32 Zn1 O29 . . 140.74(13) O8 Zn1 O1 . . 87.40(9) O21 Zn1 O1 . . 158.89(10) O32 Zn1 O1 . . 92.20(8) O29 Zn1 O1 . . 78.84(10) O15 Zn2 O2 1_565 . 108.58(9) O15 Zn2 O32 1_565 . 116.50(9) O2 Zn2 O32 . . 111.54(8) O15 Zn2 O11 1_565 1_455 111.69(11) O2 Zn2 O11 . 1_455 110.78(9) O32 Zn2 O11 . 1_455 97.38(9) O15 Zn2 Zn3 1_565 . 86.11(7) O2 Zn2 Zn3 . . 150.83(6) O32 Zn2 Zn3 . . 40.26(5) O11 Zn2 Zn3 1_455 . 85.27(6) O20 Zn3 O30 . . 84.62(9) O20 Zn3 O16 . 1_565 170.59(8) O30 Zn3 O16 . 1_565 86.96(9) O20 Zn3 O32 . . 94.62(8) O30 Zn3 O32 . . 176.70(9) O16 Zn3 O32 1_565 . 94.02(8) O20 Zn3 O31 . . 87.65(9) O30 Zn3 O31 . . 92.08(10) O16 Zn3 O31 1_565 . 88.48(9) O32 Zn3 O31 . . 91.09(8) O20 Zn3 O10 . 1_455 95.35(9) O30 Zn3 O10 . 1_455 85.44(9) O16 Zn3 O10 1_565 1_455 88.14(9) O32 Zn3 O10 . 1_455 91.44(7) O31 Zn3 O10 . 1_455 175.90(8) O20 Zn3 Zn2 . . 122.33(6) O30 Zn3 Zn2 . . 140.99(7) O16 Zn3 Zn2 1_565 . 67.06(6) O32 Zn3 Zn2 . . 37.48(5) O31 Zn3 Zn2 . . 114.65(7) O10 Zn3 Zn2 1_455 . 65.99(5) O3 Zn4 O34 . . 88.54(9) O3 Zn4 O6 . 1_565 175.78(9) O34 Zn4 O6 . 1_565 87.86(9) O3 Zn4 O35 . . 91.85(8) O34 Zn4 O35 . . 175.69(9) O6 Zn4 O35 1_565 . 91.58(8) O3 Zn4 O33 . . 87.24(10) O34 Zn4 O33 . . 91.05(10) O6 Zn4 O33 1_565 . 90.63(9) O35 Zn4 O33 . . 84.68(9) O3 Zn4 O24 . . 92.71(10) O34 Zn4 O24 . . 88.74(9) O6 Zn4 O24 1_565 . 89.40(9) O35 Zn4 O24 . . 95.53(8) O33 Zn4 O24 . . 179.79(10) O3 Zn4 Zn5 . 1_565 115.73(6) O34 Zn4 Zn5 . 1_565 144.47(7) O6 Zn4 Zn5 1_565 1_565 68.48(6) O35 Zn4 Zn5 . 1_565 38.40(5) O33 Zn4 Zn5 . 1_565 114.39(6) O24 Zn4 Zn5 . 1_565 65.81(6) O7 Zn5 O18 . 1_656 116.04(9) O7 Zn5 O25 . 1_545 113.57(11) O18 Zn5 O25 1_656 1_545 104.72(9) O7 Zn5 O35 . 1_545 111.65(9) O18 Zn5 O35 1_656 1_545 106.74(8) O25 Zn5 O35 1_545 1_545 103.01(10) O7 Zn5 Zn4 . 1_545 85.39(7) O18 Zn5 Zn4 1_656 1_545 147.96(6) O25 Zn5 Zn4 1_545 1_545 85.87(7) O35 Zn5 Zn4 1_545 1_545 41.26(6) O7 Zn5 Zn6 . 1_545 149.45(7) O18 Zn5 Zn6 1_656 1_545 81.69(6) O25 Zn5 Zn6 1_545 1_545 82.69(8) O35 Zn5 Zn6 1_545 1_545 37.82(6) Zn4 Zn5 Zn6 1_545 1_545 69.574(11) O4 Zn6 O35 . . 103.48(8) O4 Zn6 O19 . 1_666 125.16(10) O35 Zn6 O19 . 1_666 100.23(8) O4 Zn6 O22 . 1_655 98.33(9) O35 Zn6 O22 . 1_655 148.92(9) O19 Zn6 O22 1_666 1_655 84.57(9) O4 Zn6 O23 . 1_655 129.20(10) O35 Zn6 O23 . 1_655 89.45(8) O19 Zn6 O23 1_666 1_655 99.42(9) O22 Zn6 O23 1_655 1_655 59.52(8) O4 Zn6 C49 . 1_655 118.97(10) O35 Zn6 C49 . 1_655 118.96(9) O19 Zn6 C49 1_666 1_655 89.60(9) O22 Zn6 C49 1_655 1_655 29.97(9) O23 Zn6 C49 1_655 1_655 29.79(9) O4 Zn6 Zn5 . 1_565 116.16(7) O35 Zn6 Zn5 . 1_565 37.53(6) O19 Zn6 Zn5 1_666 1_565 63.93(6) O22 Zn6 Zn5 1_655 1_565 142.39(6) O23 Zn6 Zn5 1_655 1_565 103.91(7) C49 Zn6 Zn5 1_655 1_565 124.38(7) C1 O1 Zn1 . . 141.90(19) C1 O2 Zn2 . . 110.82(17) C8 O3 Zn4 . . 141.37(19) C8 O4 Zn6 . . 127.65(19) C10 O5 C9 . . 116.3(2) C16 O6 Zn4 . 1_545 138.38(19) C16 O7 Zn5 . . 121.46(19) C17 O8 Zn1 . . 117.41(19) C24 O10 Zn3 . 1_655 132.17(18) C24 O11 Zn2 . 1_655 119.62(18) C26 O12 C25 . . 117.1(2) C32 O14 H14 . . 109.5 C33 O15 Zn2 . 1_545 120.62(19) C33 O16 Zn3 . 1_545 139.97(19) C37 O17 C40 . . 116.5(2) C47 O18 Zn5 . 1_454 114.72(17) C47 O19 Zn6 . 1_444 129.66(19) C48 O20 Zn3 . . 136.60(18) C48 O21 Zn1 . . 136.6(2) C49 O22 Zn6 . 1_455 93.58(19) C49 O23 Zn6 . 1_455 86.08(18) C56 O24 Zn4 . . 131.94(19) C56 O25 Zn5 . 1_565 118.93(19) C58 O26 C57 . . 116.0(2) C64 O28 H28 . . 109.5 Zn1 O29 H29A . . 101.2 Zn1 O29 H29B . . 121.6 H29A O29 H29B . . 106.3 Zn3 O30 H30B . . 122.1 Zn3 O30 H30C . . 129.4 H30B O30 H30C . . 107.7 Zn3 O31 H31C . . 120.6 Zn3 O31 H31B . . 116.1 H31C O31 H31B . . 106.2 Zn2 O32 Zn1 . . 105.42(9) Zn2 O32 Zn3 . . 102.26(8) Zn1 O32 Zn3 . . 123.54(9) Zn2 O32 H32 . . 113.8 Zn1 O32 H32 . . 99.1 Zn3 O32 H32 . . 113.0 Zn4 O33 H33A . . 118.3 Zn4 O33 H33B . . 111.8 H33A O33 H33B . . 107.9 Zn4 O34 H34B . . 123.2 Zn4 O34 H34C . . 117.3 H34B O34 H34C . . 108.3 Zn5 O35 Zn6 1_565 . 104.65(9) Zn5 O35 Zn4 1_565 . 100.34(8) Zn6 O35 Zn4 . . 122.05(10) Zn5 O35 H35A 1_565 . 117.4 Zn6 O35 H35A . . 108.4 Zn4 O35 H35A . . 104.6 O1 C1 O2 . . 123.9(2) O1 C1 C2 . . 118.0(2) O2 C1 C2 . . 118.1(2) C3 C2 C7 . . 120.3(2) C3 C2 C1 . . 121.0(2) C7 C2 C1 . . 118.7(2) C2 C3 C4 . . 119.9(2) C2 C3 H3 . . 120.0 C4 C3 H3 . . 120.0 C5 C4 C3 . . 119.4(2) C5 C4 C8 . . 121.0(2) C3 C4 C8 . . 119.5(2) C4 C5 C6 . . 121.0(2) C4 C5 H5 . . 119.5 C6 C5 H5 . . 119.5 C7 C6 C5 . . 119.0(2) C7 C6 C9 . . 123.4(2) C5 C6 C9 . . 117.7(2) C6 C7 C2 . . 120.3(3) C6 C7 H7 . . 119.8 C2 C7 H7 . . 119.8 O3 C8 O4 . . 126.0(3) O3 C8 C4 . . 116.2(2) O4 C8 C4 . . 117.7(2) O5 C9 C6 . . 109.6(2) O5 C9 H9A . . 109.7 C6 C9 H9A . . 109.7 O5 C9 H9B . . 109.7 C6 C9 H9B . . 109.7 H9A C9 H9B . . 108.2 O5 C10 C15 . . 124.1(2) O5 C10 C11 . . 115.8(2) C15 C10 C11 . . 120.1(2) C12 C11 C10 . . 120.0(3) C12 C11 H11 . . 120.0 C10 C11 H11 . . 120.0 C11 C12 C13 . . 120.3(3) C11 C12 H12 . . 119.8 C13 C12 H12 . . 119.8 C14 C13 C12 . . 119.0(3) C14 C13 C16 . . 120.8(3) C12 C13 C16 . . 120.2(3) C15 C14 C13 . . 121.1(3) C15 C14 H14A . . 119.5 C13 C14 H14A . . 119.5 C14 C15 C10 . . 119.4(3) C14 C15 H15 . . 120.3 C10 C15 H15 . . 120.3 O6 C16 O7 . . 124.8(3) O6 C16 C13 . . 118.7(3) O7 C16 C13 . . 116.5(2) O9 C17 O8 . . 123.8(3) O9 C17 C18 . . 120.3(3) O8 C17 C18 . . 115.9(3) C19 C18 C23 . . 119.3(3) C19 C18 C17 . . 120.7(2) C23 C18 C17 . . 120.0(2) C18 C19 C20 . . 120.1(3) C18 C19 H19 . . 119.9 C20 C19 H19 . . 119.9 C21 C20 C19 . . 119.8(3) C21 C20 C24 . . 118.9(2) C19 C20 C24 . . 121.2(2) C20 C21 C22 . . 120.7(3) C20 C21 H21 . . 119.7 C22 C21 H21 . . 119.7 C23 C22 C21 . . 119.0(3) C23 C22 C25 . . 121.1(3) C21 C22 C25 . . 119.9(3) C22 C23 C18 . . 121.0(3) C22 C23 H23 . . 119.5 C18 C23 H23 . . 119.5 O10 C24 O11 . . 124.7(3) O10 C24 C20 . . 118.8(2) O11 C24 C20 . . 116.5(2) O12 C25 C22 . . 108.9(2) O12 C25 H25A . . 109.9 C22 C25 H25A . . 109.9 O12 C25 H25B . . 109.9 C22 C25 H25B . . 109.9 H25A C25 H25B . . 108.3 O12 C26 C31 . . 124.3(3) O12 C26 C27 . . 115.1(3) C31 C26 C27 . . 120.6(3) C28 C27 C26 . . 119.6(3) C28 C27 H27 . . 120.2 C26 C27 H27 . . 120.2 C27 C28 C29 . . 120.4(3) C27 C28 H28A . . 119.8 C29 C28 H28A . . 119.8 C30 C29 C28 . . 119.5(3) C30 C29 C32 . . 119.8(3) C28 C29 C32 . . 120.7(3) C31 C30 C29 . . 120.6(3) C31 C30 H30A . . 119.7 C29 C30 H30A . . 119.7 C30 C31 C26 . . 119.2(3) C30 C31 H31A . . 120.4 C26 C31 H31A . . 120.4 O13 C32 O14 . . 122.6(3) O13 C32 C29 . . 123.5(3) O14 C32 C29 . . 113.9(3) O16 C33 O15 . . 124.3(3) O16 C33 C34 . . 118.8(3) O15 C33 C34 . . 116.9(2) C35 C34 C39 . . 118.7(3) C35 C34 C33 . . 121.2(3) C39 C34 C33 . . 120.1(3) C36 C35 C34 . . 121.2(3) C36 C35 H35 . . 119.4 C34 C35 H35 . . 119.4 C35 C36 C37 . . 119.5(3) C35 C36 H36 . . 120.3 C37 C36 H36 . . 120.3 O17 C37 C36 . . 124.4(2) O17 C37 C38 . . 115.6(2) C36 C37 C38 . . 120.0(3) C39 C38 C37 . . 120.0(3) C39 C38 H38 . . 120.0 C37 C38 H38 . . 120.0 C38 C39 C34 . . 120.7(3) C38 C39 H39 . . 119.7 C34 C39 H39 . . 119.7 O17 C40 C41 . . 110.6(2) O17 C40 H40A . . 109.5 C41 C40 H40A . . 109.5 O17 C40 H40B . . 109.5 C41 C40 H40B . . 109.5 H40A C40 H40B . . 108.1 C46 C41 C42 . . 119.1(2) C46 C41 C40 . . 124.2(2) C42 C41 C40 . . 116.7(2) C43 C42 C41 . . 121.1(2) C43 C42 H42 . . 119.5 C41 C42 H42 . . 119.5 C42 C43 C44 . . 119.7(2) C42 C43 C48 . . 120.2(2) C44 C43 C48 . . 120.1(2) C45 C44 C43 . . 119.7(2) C45 C44 H44 . . 120.2 C43 C44 H44 . . 120.2 C44 C45 C46 . . 120.7(2) C44 C45 C47 . . 119.0(2) C46 C45 C47 . . 120.3(2) C41 C46 C45 . . 119.9(2) C41 C46 H46 . . 120.1 C45 C46 H46 . . 120.1 O19 C47 O18 . . 124.4(2) O19 C47 C45 . . 118.2(2) O18 C47 C45 . . 117.4(2) O20 C48 O21 . . 126.7(3) O20 C48 C43 . . 116.9(2) O21 C48 C43 . . 116.4(2) O23 C49 O22 . . 119.9(3) O23 C49 C50 . . 121.0(3) O22 C49 C50 . . 119.1(3) O23 C49 Zn6 . 1_455 64.13(16) O22 C49 Zn6 . 1_455 56.45(15) C50 C49 Zn6 . 1_455 170.6(2) C51 C50 C55 . . 119.8(3) C51 C50 C49 . . 121.0(3) C55 C50 C49 . . 119.1(3) C50 C51 C52 . . 119.7(3) C50 C51 H51 . . 120.1 C52 C51 H51 . . 120.1 C51 C52 C53 . . 119.9(3) C51 C52 C56 . . 120.9(2) C53 C52 C56 . . 119.2(2) C54 C53 C52 . . 120.7(3) C54 C53 H53 . . 119.7 C52 C53 H53 . . 119.7 C55 C54 C53 . . 118.9(3) C55 C54 C57 . . 120.3(3) C53 C54 C57 . . 120.7(3) C54 C55 C50 . . 120.8(3) C54 C55 H55 . . 119.6 C50 C55 H55 . . 119.6 O24 C56 O25 . . 124.6(3) O24 C56 C52 . . 119.2(2) O25 C56 C52 . . 116.2(2) O26 C57 C54 . . 108.2(2) O26 C57 H57A . . 110.1 C54 C57 H57A . . 110.1 O26 C57 H57B . . 110.1 C54 C57 H57B . . 110.1 H57A C57 H57B . . 108.4 O26 C58 C63 . . 123.9(3) O26 C58 C59 . . 115.2(3) C63 C58 C59 . . 120.9(3) C60 C59 C58 . . 119.3(3) C60 C59 H59 . . 120.4 C58 C59 H59 . . 120.4 C59 C60 C61 . . 120.5(3) C59 C60 H60 . . 119.7 C61 C60 H60 . . 119.7 C62 C61 C60 . . 119.5(3) C62 C61 C64 . . 118.9(3) C60 C61 C64 . . 121.5(3) C63 C62 C61 . . 120.5(3) C63 C62 H62 . . 119.7 C61 C62 H62 . . 119.7 C62 C63 C58 . . 119.1(3) C62 C63 H63 . . 120.5 C58 C63 H63 . . 120.5 O27 C64 O28 . . 122.5(3) O27 C64 C61 . . 123.2(3) O28 C64 C61 . . 114.2(3) H36A O36 H36B . . 108.0 H37A O37 H37B . . 106.3 H38A O38 H38B . . 108.3 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Zn1 O8 . 1.971(2) Zn1 O21 . 1.986(2) Zn1 O32 . 2.0242(19) Zn1 O29 . 2.078(3) Zn1 O1 . 2.133(2) Zn2 O15 1_565 1.929(2) Zn2 O2 . 1.9603(19) Zn2 O32 . 1.9663(19) Zn2 O11 1_455 1.976(2) Zn2 Zn3 . 3.1578(5) Zn3 O20 . 2.027(2) Zn3 O30 . 2.074(2) Zn3 O16 1_565 2.079(2) Zn3 O32 . 2.0885(18) Zn3 O31 . 2.110(2) Zn3 O10 1_455 2.214(2) Zn4 O3 . 2.002(2) Zn4 O34 . 2.035(2) Zn4 O6 1_565 2.052(2) Zn4 O35 . 2.1001(19) Zn4 O33 . 2.187(2) Zn4 O24 . 2.211(2) Zn4 Zn5 1_565 3.1325(5) Zn5 O7 . 1.912(2) Zn5 O18 1_656 1.9403(19) Zn5 O25 1_545 1.965(2) Zn5 O35 1_545 1.978(2) Zn5 Zn4 1_545 3.1325(5) Zn5 Zn6 1_545 3.1409(5) Zn6 O4 . 1.952(2) Zn6 O35 . 1.991(2) Zn6 O19 1_666 2.026(2) Zn6 O22 1_655 2.097(2) Zn6 O23 1_655 2.265(2) Zn6 C49 1_655 2.511(3) Zn6 Zn5 1_565 3.1409(5) O1 C1 . 1.242(3) O2 C1 . 1.276(3) O3 C8 . 1.245(3) O4 C8 . 1.266(3) O5 C10 . 1.369(3) O5 C9 . 1.428(3) O6 C16 . 1.251(4) O6 Zn4 1_545 2.052(2) O7 C16 . 1.278(4) O8 C17 . 1.269(4) O9 C17 . 1.235(4) O10 C24 . 1.248(3) O10 Zn3 1_655 2.214(2) O11 C24 . 1.262(3) O11 Zn2 1_655 1.976(2) O12 C26 . 1.370(3) O12 C25 . 1.435(4) O13 C32 . 1.225(4) O14 C32 . 1.315(4) O14 H14 . 0.8198 O15 C33 . 1.279(4) O15 Zn2 1_545 1.929(2) O16 C33 . 1.247(4) O16 Zn3 1_545 2.079(2) O17 C37 . 1.372(3) O17 C40 . 1.421(3) O18 C47 . 1.268(3) O18 Zn5 1_454 1.9403(19) O19 C47 . 1.257(3) O19 Zn6 1_444 2.026(2) O20 C48 . 1.244(3) O21 C48 . 1.248(3) O22 C49 . 1.257(4) O22 Zn6 1_455 2.097(2) O23 C49 . 1.250(4) O23 Zn6 1_455 2.265(2) O24 C56 . 1.252(4) O25 C56 . 1.259(4) O25 Zn5 1_565 1.965(2) O26 C58 . 1.371(3) O26 C57 . 1.436(4) O27 C64 . 1.221(4) O28 C64 . 1.319(4) O28 H28 . 0.8199 O29 H29A . 0.8208 O29 H29B . 0.8202 O30 H30B . 0.8500 O30 H30C . 0.8500 O31 H31C . 0.8189 O31 H31B . 0.8201 O32 H32 . 0.8199 O33 H33A . 0.8500 O33 H33B . 0.8475 O34 H34B . 0.8199 O34 H34C . 0.8199 O35 Zn5 1_565 1.978(2) O35 H35A . 0.8200 C1 C2 . 1.503(4) C2 C3 . 1.378(4) C2 C7 . 1.395(4) C3 C4 . 1.398(4) C3 H3 . 0.9300 C4 C5 . 1.385(4) C4 C8 . 1.497(4) C5 C6 . 1.394(4) C5 H5 . 0.9300 C6 C7 . 1.387(4) C6 C9 . 1.504(4) C7 H7 . 0.9300 C9 H9A . 0.9700 C9 H9B . 0.9700 C10 C15 . 1.391(4) C10 C11 . 1.392(4) C11 C12 . 1.377(4) C11 H11 . 0.9300 C12 C13 . 1.398(4) C12 H12 . 0.9300 C13 C14 . 1.390(4) C13 C16 . 1.482(4) C14 C15 . 1.377(4) C14 H14A . 0.9300 C15 H15 . 0.9300 C17 C18 . 1.510(4) C18 C19 . 1.388(4) C18 C23 . 1.400(4) C19 C20 . 1.394(4) C19 H19 . 0.9300 C20 C21 . 1.388(4) C20 C24 . 1.505(4) C21 C22 . 1.395(4) C21 H21 . 0.9300 C22 C23 . 1.383(4) C22 C25 . 1.504(4) C23 H23 . 0.9300 C25 H25A . 0.9700 C25 H25B . 0.9700 C26 C31 . 1.391(4) C26 C27 . 1.392(4) C27 C28 . 1.380(4) C27 H27 . 0.9300 C28 C29 . 1.392(5) C28 H28A . 0.9300 C29 C30 . 1.390(4) C29 C32 . 1.475(4) C30 C31 . 1.384(4) C30 H30A . 0.9300 C31 H31A . 0.9300 C33 C34 . 1.486(4) C34 C35 . 1.391(4) C34 C39 . 1.395(4) C35 C36 . 1.380(4) C35 H35 . 0.9300 C36 C37 . 1.390(4) C36 H36 . 0.9300 C37 C38 . 1.391(4) C38 C39 . 1.377(4) C38 H38 . 0.9300 C39 H39 . 0.9300 C40 C41 . 1.503(4) C40 H40A . 0.9700 C40 H40B . 0.9700 C41 C46 . 1.388(4) C41 C42 . 1.398(4) C42 C43 . 1.386(4) C42 H42 . 0.9300 C43 C44 . 1.391(4) C43 C48 . 1.506(4) C44 C45 . 1.387(4) C44 H44 . 0.9300 C45 C46 . 1.396(4) C45 C47 . 1.496(4) C46 H46 . 0.9300 C49 C50 . 1.493(4) C49 Zn6 1_455 2.511(3) C50 C51 . 1.389(4) C50 C55 . 1.397(4) C51 C52 . 1.390(4) C51 H51 . 0.9300 C52 C53 . 1.394(4) C52 C56 . 1.506(4) C53 C54 . 1.393(4) C53 H53 . 0.9300 C54 C55 . 1.383(4) C54 C57 . 1.502(4) C55 H55 . 0.9300 C57 H57A . 0.9700 C57 H57B . 0.9700 C58 C63 . 1.390(4) C58 C59 . 1.393(4) C59 C60 . 1.377(4) C59 H59 . 0.9300 C60 C61 . 1.393(5) C60 H60 . 0.9300 C61 C62 . 1.393(4) C61 C64 . 1.472(4) C62 C63 . 1.384(4) C62 H62 . 0.9300 C63 H63 . 0.9300 O36 H36A . 0.8215 O36 H36B . 0.8182 O37 H37A . 0.8234 O37 H37B . 0.8431 O38 H38A . 0.8479 O38 H38B . 0.8455 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 O14 H14 O27 2_767 0.82 1.81 2.627(3) 174.2 O28 H28 O13 2_767 0.82 1.84 2.661(3) 175.6 O29 H29B O36 . 0.82 1.87 2.686(5) 169.8 O30 H30B O37 2_565 0.85 2.02 2.801(4) 153.1 O30 H30C O10 2_665 0.85 1.98 2.817(3) 166.7 O31 H31C O9 2_665 0.82 1.91 2.720(3) 170.8 O31 H31B O27 2_666 0.82 2.12 2.935(3) 170.8 O32 H32 O9 . 0.82 2.19 2.882(3) 142.8 O33 H33A O13 2_766 0.85 2.03 2.873(3) 174.0 O33 H33B O23 2_676 0.85 1.91 2.722(3) 159.2 O34 H34B O24 2_676 0.82 1.99 2.801(3) 167.6 O34 H34C O38 . 0.82 2.25 2.746(3) 119.7 O36 H36A O22 2_566 0.82 2.08 2.760(4) 140.0 O36 H36B O21 . 0.82 2.52 3.048(5) 123.7 O37 H37A O15 1_565 0.82 2.40 3.225(5) 175.8 O37 H37B O18 2_565 0.84 2.22 3.058(4) 176.3 O38 H38A O2 . 0.85 2.10 2.904(3) 158.5 O38 H38B O28 1_554 0.85 2.49 3.292(4) 159.2 _cod_database_fobs_code 2021748