#------------------------------------------------------------------------------ #$Date: 2025-01-15 04:30:19 +0200 (Wed, 15 Jan 2025) $ #$Revision: 297321 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/33/2023355.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_2023355 loop_ _publ_author_name 'Groneck, Erin N.' 'Peek, Nathan' 'Lynch, Will E.' 'Padgett, Clifford W.' _publ_section_title ; Crystal structures of zinc(II) coordination complexes with isoquinoline N-oxide ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S2056989025000180 _journal_volume 81 _journal_year 2025 _chemical_formula_iupac '[Zn (C9 H7 N1 O1) (H2 O1)5] (N O3)2, 2C9 H7 N O' _chemical_formula_moiety 'C9 H17 N O6 Zn 2+, 2(N O3 -), 2(C9 H7 N O)' _chemical_formula_sum 'C27 H31 N5 O14 Zn' _chemical_formula_weight 714.94 _chemical_name_systematic 'Pentaaqua(isoquinoline N-oxide-\kO)zinc(II) dinitrate--isoquinoline N-oxide (1/2)' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _cell_angle_alpha 74.352(6) _cell_angle_beta 74.620(7) _cell_angle_gamma 81.633(7) _cell_formula_units_Z 2 _cell_length_a 9.7360(9) _cell_length_b 11.5910(9) _cell_length_c 14.6381(10) _cell_measurement_reflns_used 5791 _cell_measurement_temperature 170 _cell_measurement_theta_max 31.5850 _cell_measurement_theta_min 1.8450 _cell_volume 1528.8(2) _computing_cell_refinement ; CrysAlisPro 1.171.39.46b (Rigaku OD, 2018) ; _computing_data_collection ; CrysAlisPro 1.171.39.46b (Rigaku OD, 2018) ; _computing_data_reduction ; CrysAlisPro 1.171.39.46b (Rigaku OD, 2018) ; _computing_molecular_graphics ; Olex2 1.5 (Dolomanov et al., 2009) ; _computing_publication_material ; Olex2 1.5 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 170 _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device 'abstract diffractometer' _diffrn_measurement_device_type 'XtaLAB Mini' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0467 _diffrn_reflns_av_unetI/netI 0.0592 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 13628 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.345 _diffrn_reflns_theta_min 2.060 _diffrn_source 'fine-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 0.882 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.75162 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlisPro; Rigaku OD, 2019) ; _exptl_crystal_colour 'clear whiteish colourless' _exptl_crystal_density_diffrn 1.553 _exptl_crystal_description plank _exptl_crystal_F_000 740 _exptl_crystal_size_max 0.7 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.04 _refine_diff_density_max 0.507 _refine_diff_density_min -0.477 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 464 _refine_ls_number_reflns 5599 _refine_ls_number_restraints 10 _refine_ls_restrained_S_all 1.039 _refine_ls_R_factor_all 0.0673 _refine_ls_R_factor_gt 0.0444 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0476P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0953 _refine_ls_wR_factor_ref 0.1059 _reflns_number_gt 4252 _reflns_number_total 5599 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file hb8119.cif _cod_data_source_block V _cod_database_code 2023355 _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 0.577 _shelx_estimated_absorpt_t_max 0.966 _shelx_hkl_file ; 0 0 2 37.76 1.39 0 0 -2 33.35 1.82 0 0 2 37.00 1.88 0 0 3 305.23 6.46 0 0 3 307.63 5.01 0 0 -3 319.93 6.71 0 0 -4 169.57 5.81 0 0 4 169.31 4.50 0 0 4 184.19 5.82 0 0 -5 35.66 3.39 0 0 5 30.18 2.36 0 0 5 29.25 2.72 0 0 6 362.47 8.08 0 0 -6 359.67 10.28 0 0 6 376.18 10.05 0 0 -7 205.44 8.64 0 0 7 197.60 6.50 0 0 7 204.04 8.27 0 0 -8 21.71 3.27 0 0 8 13.53 2.72 0 0 8 17.41 2.16 0 0 9 28.48 2.93 0 0 -9 33.87 4.28 0 0 9 24.25 3.69 0 0 10 -2.62 1.69 0 0 10 -1.98 1.93 0 0 -10 0.93 1.90 0 0 11 21.34 3.22 0 0 -11 20.28 3.81 0 0 11 17.30 3.40 0 0 12 495.97 13.73 0 0 -12 536.81 19.29 0 0 12 526.54 17.71 0 0 13 12.13 3.23 0 0 -13 15.27 4.35 0 0 13 10.11 2.45 0 0 -14 7.09 3.81 0 0 14 1.97 2.82 0 0 -15 -5.55 3.80 0 0 15 -1.04 2.93 0 0 -16 -1.80 4.11 0 0 16 1.34 3.32 0 1 -16 -5.44 4.07 0 -1 16 2.49 4.22 0 -1 15 6.91 3.44 0 1 -15 8.00 4.19 0 -1 14 32.97 5.50 0 1 -14 33.26 5.77 0 1 -13 73.93 8.09 0 -1 13 56.88 6.79 0 1 -12 94.70 8.15 0 -1 12 83.61 7.81 0 -1 12 82.45 5.81 0 1 -11 21.26 3.94 0 -1 11 17.39 2.74 0 -1 11 14.39 3.49 0 -1 10 47.72 5.53 0 -1 10 51.67 3.99 0 1 -10 58.08 5.78 0 1 -9 68.15 5.99 0 -1 9 63.86 4.13 0 -1 9 72.10 6.21 0 1 -8 201.31 9.05 0 -1 8 204.92 9.23 0 -1 8 195.36 6.69 0 -1 7 150.57 5.46 0 1 -7 161.51 7.66 0 -1 7 164.00 7.90 0 1 -6 401.40 11.22 0 -1 6 391.21 8.09 0 -1 5 431.97 10.71 0 -1 5 419.61 7.60 0 1 -5 414.29 10.28 0 1 -4 103.61 4.70 0 -1 4 102.32 3.39 0 -1 4 107.21 4.95 0 -1 3 61.01 2.30 0 1 -3 70.11 3.69 0 -1 3 65.30 3.45 0 1 -2 156.82 4.29 0 -1 2 149.34 3.16 0 1 -2 146.23 2.97 0 -1 2 156.58 4.59 0 1 -1 17.44 1.22 0 -1 1 18.39 1.40 0 -1 0 -0.76 0.42 0 -1 0 -0.42 0.35 0 -1 -1 -0.49 0.38 0 1 1 0.26 0.44 0 1 2 10.61 1.19 0 -1 -2 9.87 1.24 0 1 3 42.76 2.33 0 1 3 35.27 1.87 0 -1 -3 35.94 2.51 0 -1 -4 11.97 1.73 0 1 4 15.00 1.66 0 1 4 18.08 1.88 0 -1 -5 5.48 1.36 0 1 5 4.71 1.24 0 -1 -6 67.88 4.84 0 1 6 65.65 3.91 0 1 6 78.77 3.86 0 1 7 317.95 9.39 0 1 7 344.40 8.69 0 -1 -7 331.67 11.02 0 1 8 96.79 5.81 0 1 8 87.45 4.90 0 -1 -8 87.32 6.13 0 1 9 30.98 3.08 0 1 9 23.59 3.29 0 -1 -9 30.66 4.43 0 1 10 13.20 2.79 0 -1 -10 14.76 3.06 0 1 10 15.22 2.87 0 -1 -11 4.69 2.87 0 1 11 2.02 1.74 0 1 11 1.60 1.90 0 1 12 20.14 3.79 0 1 12 12.99 2.55 0 -1 -12 15.18 4.16 0 1 13 13.86 3.39 0 1 13 10.33 3.21 0 1 14 14.07 3.99 0 1 14 8.89 2.62 0 -1 -14 9.38 3.05 0 -1 -15 0.58 3.55 0 1 15 2.26 2.35 0 -1 -16 -0.90 3.61 0 1 16 2.10 2.95 0 -2 15 8.32 3.92 0 2 -15 9.66 4.93 0 -2 14 2.07 2.57 0 2 -14 -0.33 2.96 0 -2 13 5.90 3.03 0 2 -13 16.04 5.05 0 2 -12 69.80 7.12 0 -2 12 52.21 6.53 0 -2 11 23.12 4.40 0 2 -11 27.65 4.60 0 -2 11 18.53 2.91 0 -2 10 36.38 5.14 0 -2 10 33.69 3.44 0 2 -10 33.83 4.80 0 -2 9 10.61 2.06 0 -2 9 12.17 2.71 0 -2 8 19.04 3.34 0 2 -8 25.28 3.51 0 -2 8 19.09 2.29 0 2 -7 98.09 6.21 0 -2 7 99.99 6.64 0 -2 7 93.75 4.39 0 -2 6 7.77 1.49 0 2 -6 11.50 2.37 0 -2 6 5.95 1.88 0 2 -5 35.34 3.53 0 -2 5 36.03 3.65 0 -2 5 34.72 2.43 0 -2 4 308.42 9.08 0 -2 4 317.49 6.35 0 2 -4 317.51 8.75 0 -2 3 19.06 2.27 0 2 -3 15.02 1.91 0 -2 3 19.57 1.55 0 -2 2 45.38 3.12 0 -2 2 54.03 2.44 0 2 -2 48.59 3.01 0 -2 1 1193.50 10.96 0 -2 1 1171.92 12.67 0 -2 1 1181.40 12.56 0 -2 0 191.38 4.70 0 -2 0 186.11 4.10 0 -2 0 195.09 4.87 0 -2 -1 23.67 1.95 0 -2 -1 23.77 1.92 0 2 2 980.32 11.79 0 -2 -2 937.08 12.15 0 -2 -3 695.64 5.87 0 2 3 708.53 5.81 0 -2 -3 680.22 11.13 0 -2 -4 10.53 1.80 0 2 4 7.93 1.47 0 2 4 6.30 0.91 0 2 5 1.97 1.05 0 -2 -5 3.80 1.54 0 2 5 2.59 0.97 0 2 6 10.23 1.59 0 2 6 11.60 2.01 0 -2 -6 9.49 2.07 0 2 7 137.46 5.77 0 -2 -7 132.72 7.24 0 2 8 54.17 4.13 0 -2 -8 58.38 5.43 0 2 9 36.58 3.56 0 2 9 46.21 3.80 0 -2 -9 40.63 4.91 0 -2 -10 29.37 4.28 0 2 10 32.56 3.83 0 2 10 33.58 3.97 0 2 11 5.17 2.14 0 2 11 8.86 2.16 0 2 12 0.23 1.80 0 2 12 -0.80 1.94 0 -2 -12 1.08 2.68 0 2 13 6.67 2.48 0 2 13 7.48 2.40 0 -2 -13 6.73 3.11 0 2 14 -1.70 2.30 0 -2 -14 -0.61 3.25 0 2 14 3.25 2.55 0 2 15 32.04 4.59 0 2 15 45.34 5.87 0 -2 -15 52.06 7.47 0 -2 -16 20.55 5.40 0 2 16 25.33 4.74 0 3 -15 5.56 4.15 0 -3 15 -2.89 4.13 0 3 -14 8.93 3.89 0 -3 14 14.30 4.94 0 -3 13 114.47 9.76 0 3 -13 118.89 9.71 0 -3 12 26.74 4.90 0 3 -12 23.37 5.09 0 -3 11 90.33 8.31 0 3 -11 88.55 7.65 0 -3 10 24.53 4.34 0 3 -10 23.84 4.28 0 -3 9 14.61 2.14 0 -3 9 21.28 3.90 0 3 -9 21.75 3.72 0 -3 8 3.28 2.42 0 3 -8 2.87 1.84 0 -3 8 2.65 1.37 0 -3 7 176.41 6.01 0 3 -7 177.98 8.60 0 -3 7 169.10 9.06 0 -3 6 72.58 3.66 0 3 -6 81.47 5.64 0 -3 6 77.10 5.97 0 3 -5 65.35 4.65 0 -3 5 73.35 3.59 0 -3 4 9.27 1.47 0 3 -4 6.69 1.51 0 -3 3 245.25 6.10 0 -3 3 253.57 8.26 0 3 -3 259.56 8.08 0 -3 2 201.83 6.69 0 3 -2 206.53 6.61 0 -3 2 203.27 5.56 0 -3 1 9999.00 41.96 0 -3 1 9777.33 39.35 0 -3 0 404.22 7.36 0 -3 0 409.99 8.47 0 -3 0 400.13 8.56 0 -3 -1 995.71 14.02 0 -3 -1 981.71 9.60 0 -3 -1 1018.39 14.10 0 -3 -2 4.80 1.45 0 3 2 2.99 1.53 0 3 2 4.15 0.68 0 3 2 3.70 0.59 0 -3 -3 384.62 9.57 0 3 3 410.48 9.55 0 3 4 0.31 1.19 0 3 4 1.41 0.47 0 -3 -4 0.78 1.25 0 3 5 48.02 2.21 0 -3 -5 41.72 3.83 0 3 5 47.88 3.68 0 -3 -6 50.40 4.55 0 3 6 57.26 4.26 0 3 6 48.64 2.73 0 -3 -7 173.26 8.59 0 3 7 173.42 5.76 0 3 7 195.10 7.70 0 3 8 96.39 5.72 0 3 8 89.21 4.68 0 -3 -8 97.70 6.88 0 -3 -9 394.18 14.46 0 3 9 400.15 10.72 0 3 9 429.91 12.64 0 3 10 68.32 4.76 0 -3 -10 68.51 6.36 0 3 10 74.34 5.53 0 -3 -11 976.77 25.31 0 3 11 946.90 20.37 0 3 11 950.84 18.99 0 3 12 78.34 5.91 0 3 12 73.37 6.03 0 -3 -12 83.77 7.80 0 3 13 34.46 4.90 0 3 13 34.58 4.57 0 -3 -13 47.57 6.80 0 3 14 18.42 3.84 0 -3 -14 25.56 5.13 0 3 14 25.59 4.43 0 3 15 8.74 3.51 0 -3 -15 9.43 3.45 0 3 15 15.02 3.45 0 -3 -16 38.62 7.44 0 3 16 43.51 5.84 0 3 16 46.78 6.16 0 -4 14 14.82 4.92 0 4 -14 18.16 4.99 0 -4 13 94.45 9.24 0 4 -13 111.68 9.62 0 4 -12 20.39 3.92 0 -4 12 22.84 5.06 0 4 -11 12.59 2.81 0 -4 11 6.34 3.15 0 -4 10 0.63 1.98 0 4 -10 2.01 2.28 0 4 -9 5.66 2.45 0 -4 9 4.50 2.24 0 4 -8 1.38 2.11 0 -4 8 1.93 1.98 0 -4 8 3.19 1.37 0 -4 7 3.38 1.30 0 -4 7 1.66 1.83 0 4 -7 1.58 2.03 0 -4 6 0.90 0.97 0 -4 6 -1.17 1.80 0 4 -6 1.47 1.82 0 -4 5 39.50 4.21 0 -4 5 33.36 2.77 0 4 -5 35.40 3.84 0 -4 4 87.51 4.31 0 -4 4 84.56 5.77 0 4 -4 94.25 5.42 0 -4 3 52.06 3.38 0 4 -3 52.97 4.16 0 -4 3 59.49 4.42 0 -4 2 8.30 1.91 0 -4 2 10.09 1.62 0 -4 2 13.75 2.17 0 -4 1 2.21 1.04 0 -4 1 2.45 1.18 0 -4 0 127.09 4.83 0 -4 0 140.46 5.89 0 -4 0 139.49 5.76 0 -4 -1 690.37 13.28 0 -4 -1 708.10 9.87 0 -4 -2 852.15 15.43 0 4 2 851.11 14.80 0 -4 -2 888.19 9.60 0 -4 -3 738.06 14.69 0 4 3 728.16 14.29 0 4 3 715.86 6.34 0 -4 -4 142.22 6.77 0 4 4 140.17 6.61 0 4 5 62.58 4.59 0 4 5 64.47 1.87 0 -4 -5 67.46 5.12 0 4 6 699.10 8.05 0 -4 -6 694.08 16.52 0 4 7 491.87 13.11 0 -4 -7 456.77 14.10 0 4 7 458.39 7.92 0 4 8 93.11 6.00 0 4 8 87.20 4.06 0 -4 -9 225.58 11.16 0 4 9 233.56 9.66 0 4 9 231.68 7.30 0 4 10 108.86 7.22 0 -4 -10 109.48 8.46 0 4 10 109.22 5.59 0 4 11 3.67 2.03 0 4 11 5.16 1.85 0 -4 -11 5.07 2.66 0 -4 -12 0.40 2.48 0 4 12 3.01 3.04 0 4 12 -0.06 1.54 0 4 13 11.46 3.10 0 4 13 6.72 1.93 0 4 14 29.22 4.42 0 -4 -14 24.53 4.94 0 4 14 23.87 4.61 0 4 15 22.52 3.91 0 4 15 19.98 4.81 0 -4 -15 23.34 5.06 0 4 16 0.53 3.00 0 -4 -16 6.34 4.61 0 -5 13 1.23 3.22 0 5 -13 -0.91 3.66 0 5 -12 2.81 2.59 0 -5 12 0.81 3.24 0 -5 11 7.30 3.22 0 5 -11 0.24 2.68 0 -5 10 0.97 2.36 0 5 -10 -2.03 2.44 0 -5 9 3.98 2.84 0 5 -9 5.15 2.42 0 -5 8 45.12 5.71 0 5 -8 42.71 5.08 0 -5 7 2.56 1.30 0 -5 7 0.10 2.13 0 5 -7 1.66 1.89 0 -5 6 1.95 1.83 0 -5 6 0.31 1.22 0 5 -6 4.83 2.12 0 -5 5 157.91 6.43 0 5 -5 166.09 8.38 0 -5 5 157.79 8.77 0 5 -4 144.40 7.68 0 -5 4 150.60 8.08 0 -5 4 144.92 6.12 0 -5 3 43.78 4.22 0 -5 3 49.64 3.77 0 5 -3 48.01 4.28 0 -5 2 123.99 6.44 0 -5 2 125.39 5.97 0 -5 2 128.89 6.78 0 -5 1 89.61 5.08 0 -5 1 97.56 5.37 0 -5 1 89.01 5.53 0 -5 0 16.27 2.70 0 -5 0 15.26 2.39 0 -5 0 18.53 2.30 0 -5 -1 264.60 9.19 0 -5 -1 266.05 7.09 0 -5 -1 272.06 9.52 0 -5 -2 158.77 4.93 0 5 2 156.11 7.18 0 -5 -2 152.29 7.27 0 -5 -3 17.18 2.78 0 5 3 15.53 1.32 0 5 3 15.53 2.91 0 5 4 42.93 4.30 0 -5 -4 34.59 3.78 0 -5 -5 6.60 2.07 0 5 5 1.08 1.62 0 -5 -6 11.91 2.79 0 5 6 16.66 2.97 0 5 7 10.55 1.00 0 5 7 9.21 2.54 0 -5 -7 11.61 2.83 0 5 8 40.94 4.29 0 -5 -8 42.83 5.06 0 5 8 42.12 2.37 0 5 9 125.52 4.69 0 5 9 138.36 8.12 0 -5 -9 123.52 8.79 0 5 10 92.97 4.60 0 -5 -10 95.30 7.89 0 5 10 90.75 6.82 0 5 11 2.87 2.11 0 -5 -11 -0.26 2.62 0 5 11 0.51 1.37 0 5 12 42.22 3.78 0 -5 -12 47.70 6.56 0 5 12 54.91 5.74 0 5 13 59.21 6.12 0 5 13 57.19 4.76 0 -5 -13 61.12 7.24 0 -5 -14 63.29 7.59 0 5 14 58.76 6.98 0 5 15 26.45 5.10 0 -5 -15 27.45 5.48 0 -5 -16 24.76 5.81 0 5 16 17.10 4.59 0 6 -13 -1.50 3.77 0 -6 13 4.10 4.04 0 -6 12 60.65 7.93 0 6 -12 60.23 7.51 0 -6 11 6.03 3.21 0 6 -11 2.27 2.84 0 -6 10 66.90 7.73 0 6 -10 78.39 7.59 0 6 -9 54.92 6.07 0 -6 9 58.24 6.85 0 -6 8 12.29 3.52 0 6 -8 10.47 3.11 0 -6 7 32.21 5.11 0 -6 7 27.89 2.90 0 6 -7 30.97 4.46 0 -6 6 9.43 2.00 0 -6 6 14.33 3.44 0 6 -6 8.50 2.69 0 -6 5 -0.61 1.96 0 6 -5 -0.20 1.59 0 -6 5 -0.41 1.22 0 -6 4 11.85 2.42 0 -6 4 8.48 2.84 0 6 -4 15.07 3.24 0 -6 3 2.79 1.78 0 6 -3 0.43 1.44 0 -6 3 1.57 1.16 0 -6 2 1120.15 20.18 0 -6 2 1061.44 21.09 0 -6 2 1105.51 19.17 0 -6 1 4.88 1.60 0 -6 1 6.07 1.59 0 -6 1 9.39 2.23 0 -6 0 2232.54 29.56 0 -6 0 2235.61 24.84 0 -6 0 2295.21 28.76 0 -6 -1 26.68 2.55 0 -6 -1 28.25 3.63 0 -6 -2 1038.82 20.73 0 -6 -2 1048.10 14.32 0 6 2 1036.41 19.94 0 -6 -3 529.53 14.90 0 6 3 506.16 8.47 0 6 4 730.11 8.13 0 -6 -4 765.41 18.11 0 6 4 780.80 17.91 0 6 5 520.06 14.70 0 -6 -5 455.41 14.42 0 -6 -6 351.37 13.25 0 6 6 368.84 12.68 0 6 7 13.32 2.68 0 -6 -7 17.15 3.51 0 6 8 354.26 13.11 0 -6 -8 334.70 14.15 0 6 9 168.59 9.46 0 -6 -9 157.42 10.22 0 6 10 600.50 17.97 0 -6 -10 615.96 20.83 0 6 11 248.87 11.96 0 -6 -11 244.06 13.53 0 6 12 202.18 11.06 0 -6 -12 221.95 13.31 0 -6 -13 8.05 2.56 0 6 13 9.83 3.39 0 -6 -14 38.61 6.79 0 6 14 43.18 6.49 0 -6 -15 14.19 5.23 0 6 15 18.89 4.62 0 -6 -16 1.51 3.53 0 6 16 -0.73 3.72 0 -7 12 7.48 4.39 0 7 -12 3.50 3.95 0 -7 11 3.30 2.92 0 7 -11 5.52 3.31 0 7 -10 21.72 4.88 0 -7 10 18.83 5.29 0 7 -9 32.33 4.79 0 -7 9 35.04 5.65 0 -7 8 6.79 2.70 0 7 -8 6.61 3.36 0 -7 7 12.56 3.46 0 7 -7 9.86 3.63 0 -7 6 110.90 8.56 0 7 -6 113.89 8.04 0 -7 6 105.29 6.38 0 -7 5 83.37 7.13 0 7 -5 73.79 6.69 0 -7 5 81.47 5.68 0 7 -4 124.16 8.13 0 -7 4 106.27 7.53 0 -7 4 123.17 6.82 0 -7 3 293.24 10.69 0 7 -3 294.02 12.27 0 -7 3 288.95 11.70 0 -7 2 221.94 10.58 0 -7 2 226.56 9.56 0 -7 2 229.30 9.82 0 -7 1 15.93 2.74 0 -7 1 16.32 3.13 0 -7 1 16.86 2.89 0 -7 0 63.33 5.39 0 -7 0 64.17 4.76 0 -7 0 66.44 5.89 0 7 1 93.21 6.59 0 -7 -1 96.21 6.82 0 -7 -1 103.86 5.61 0 -7 -2 42.18 4.44 0 7 2 41.89 4.46 0 -7 -2 40.78 3.24 0 7 3 104.30 4.44 0 -7 -3 96.65 7.04 0 7 3 98.15 6.89 0 -7 -4 65.58 5.95 0 7 4 59.50 2.87 0 7 4 58.40 5.68 0 7 5 4.39 1.91 0 -7 -5 3.22 2.52 0 -7 -6 1.11 1.73 0 7 6 4.97 3.07 0 -7 -7 1.16 2.32 0 7 7 -0.38 1.76 0 7 8 -0.73 2.12 0 -7 -8 -0.27 1.96 0 7 9 7.32 2.98 0 -7 -9 2.88 2.92 0 -7 -10 3.69 3.34 0 7 10 5.47 2.90 0 -7 -11 79.33 8.52 0 7 11 82.69 7.32 0 -7 -12 88.95 9.39 0 7 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8 13.02 4.34 -10 0 -8 9.60 3.48 10 0 9 16.11 4.56 -10 0 -9 16.23 4.34 10 0 10 -3.36 3.98 -10 0 -10 1.41 2.81 10 0 11 4.00 3.42 -10 0 -11 8.74 3.57 -10 -1 4 16.44 4.84 10 1 -4 7.43 3.75 -10 -1 3 1.13 3.53 10 1 -3 0.25 3.56 -10 -1 2 18.58 5.05 10 1 -2 22.78 5.33 -10 -1 1 6.78 4.31 10 1 -1 9.18 3.34 10 1 0 -5.05 4.51 -10 -1 0 7.94 3.28 10 1 1 3.39 3.23 -10 -1 -1 6.59 3.76 -10 -1 -2 16.25 4.27 10 1 2 19.43 4.64 10 1 3 72.53 8.06 -10 -1 -3 66.56 7.67 -10 -1 -4 36.47 5.79 10 1 4 46.19 7.24 10 1 5 79.33 8.23 -10 -1 -5 69.55 7.31 -10 -1 -6 25.32 4.44 10 1 6 29.84 5.47 -10 -1 -7 18.21 3.63 10 1 7 25.27 4.42 -10 -1 -7 17.73 3.56 10 1 8 54.88 8.25 -10 -1 -8 39.84 4.94 -10 -1 -8 42.71 5.51 -10 -1 -9 18.72 4.29 10 1 9 24.82 5.49 -10 -1 -9 23.02 4.63 10 1 10 10.83 3.98 -10 -1 -10 15.38 4.20 10 1 11 3.40 3.52 -10 -1 -11 3.55 3.39 10 1 12 3.74 3.97 -10 -1 -12 2.50 3.61 -10 -2 4 2.37 3.77 10 2 -4 4.13 3.25 10 2 -3 74.45 8.44 -10 -2 3 62.27 8.81 10 2 -2 104.71 9.78 -10 -2 2 92.14 9.72 -10 -2 1 13.68 4.75 10 2 -1 8.59 4.52 -10 -2 0 21.76 4.58 10 2 0 27.60 5.57 10 2 1 56.41 7.59 -10 -2 -1 62.42 7.80 10 2 2 63.13 7.52 -10 -2 -2 71.75 8.01 10 2 3 84.38 9.07 -10 -2 -3 76.05 8.20 -10 -2 -4 -3.75 3.46 10 2 4 -2.29 3.37 -10 -2 -5 4.76 2.59 10 2 5 2.45 3.03 -10 -2 -6 -5.23 3.66 10 2 6 12.27 4.67 -10 -2 -7 -0.43 2.72 10 2 7 -5.05 4.23 -10 -2 -8 3.65 2.39 10 2 8 2.06 3.79 -10 -2 -8 4.17 2.36 -10 -2 -9 2.68 2.57 10 2 9 -1.35 3.49 -10 -2 -9 2.42 2.17 -10 -2 -10 22.73 4.27 10 2 10 20.27 5.35 -10 -2 -10 12.99 3.51 10 2 11 2.25 4.44 -10 -2 -11 2.73 2.91 10 2 12 -0.99 3.95 -10 -2 -12 3.60 2.73 -10 -3 4 15.18 5.20 10 3 -4 11.19 4.82 -10 -3 3 -0.36 3.08 10 3 -3 4.33 3.99 -10 -3 2 0.26 2.99 10 3 -2 -2.00 3.71 -10 -3 1 10.75 4.03 10 3 -1 7.21 3.78 -10 -3 0 7.22 3.31 10 3 0 14.36 5.12 -10 -3 -1 -5.03 3.75 10 3 1 -3.14 4.06 -10 -3 -2 4.88 3.78 10 3 2 2.30 3.56 10 3 3 11.72 4.42 -10 -3 -3 12.19 4.49 10 3 4 12.57 5.18 -10 -3 -4 -0.74 2.46 -10 -3 -5 7.51 2.78 10 3 5 7.97 4.12 -10 -3 -6 31.11 5.56 10 3 6 18.99 4.88 -10 -3 -7 32.25 5.43 10 3 7 19.15 3.88 10 3 8 45.91 6.98 -10 -3 -8 51.49 6.73 -10 -3 -9 27.88 5.21 10 3 9 30.09 5.80 -10 -3 -10 7.00 2.81 -10 -3 -10 7.26 3.58 -10 -3 -11 17.61 4.81 10 3 11 18.25 5.39 -10 -3 -11 15.38 3.58 10 3 12 0.25 3.61 -10 -3 -12 4.40 2.92 -10 -4 3 52.25 8.38 10 4 -3 47.68 7.77 -10 -4 2 13.81 4.89 10 4 -2 7.51 4.13 -10 -4 1 18.75 5.08 10 4 -1 8.00 4.06 -10 -4 0 25.01 5.99 10 4 0 32.42 6.18 -10 -4 -1 21.61 5.23 10 4 1 20.58 5.62 -10 -4 -2 50.09 6.98 10 4 2 54.17 7.77 10 4 3 39.79 6.62 -10 -4 -3 52.47 7.41 10 4 4 37.44 6.30 -10 -4 -4 39.53 5.76 -10 -4 -5 8.85 3.79 10 4 5 0.85 3.42 -10 -4 -6 -1.88 3.05 10 4 6 1.24 3.69 -10 -4 -7 11.21 4.34 10 4 7 13.57 4.77 -10 -4 -8 -1.93 2.74 10 4 8 1.72 4.04 -10 -4 -9 1.51 3.61 10 4 9 -2.64 3.44 -10 -4 -10 3.32 3.54 10 4 10 -2.41 3.91 -10 -4 -11 5.23 4.01 10 4 11 3.14 4.21 -10 -4 -12 2.27 3.20 10 4 12 -0.38 4.50 -10 -4 -12 1.36 2.93 -10 -5 2 1.85 3.84 10 5 -2 -2.16 3.28 -10 -5 1 7.98 2.95 10 5 -1 7.14 3.59 -10 -5 0 4.37 3.87 10 5 0 5.13 4.68 -10 -5 -1 13.93 5.14 10 5 1 3.36 4.13 -10 -5 -2 14.71 5.30 10 5 2 20.21 5.30 -10 -5 -3 6.38 3.06 10 5 3 6.34 3.74 10 5 4 55.56 8.02 -10 -5 -4 56.53 7.47 10 5 5 26.61 5.64 -10 -5 -5 16.34 4.14 -10 -5 -6 26.35 5.32 10 5 6 31.22 6.09 -10 -5 -7 10.98 4.36 10 5 7 12.90 4.45 -10 -5 -8 39.18 6.50 10 5 8 23.13 6.08 10 5 9 76.44 8.75 -10 -5 -9 70.91 7.91 -10 -5 -10 26.05 5.11 10 5 10 36.40 6.46 -10 -5 -11 20.09 5.27 10 5 11 21.69 5.87 10 5 12 15.11 4.98 -10 -5 -12 10.29 3.87 -10 -6 1 16.48 5.44 10 6 -1 10.88 3.64 -10 -6 0 12.89 5.03 10 6 0 10.22 4.39 -10 -6 -1 3.77 3.23 10 6 1 2.34 3.76 -10 -6 -2 38.31 7.24 10 6 2 49.30 7.75 -10 -6 -3 36.58 6.58 10 6 3 53.60 8.17 -10 -6 -4 34.65 6.38 10 6 4 31.14 5.78 10 6 5 57.20 7.81 -10 -6 -5 71.36 8.56 10 6 6 38.81 6.42 -10 -6 -6 41.33 7.03 -10 -6 -7 31.91 6.56 10 6 7 28.34 5.46 -10 -6 -8 19.84 5.27 10 6 8 9.81 4.66 -10 -6 -9 14.46 4.49 10 6 9 10.79 4.17 -10 -6 -10 38.01 6.82 10 6 10 30.47 6.26 -10 -6 -11 2.60 2.99 10 6 11 -1.14 4.40 10 6 12 5.71 4.92 -10 -6 -12 3.24 3.70 -10 -7 0 2.92 4.09 10 7 0 4.53 3.60 -10 -7 -1 6.74 3.19 10 7 1 8.87 3.61 -10 -7 -2 2.49 3.81 10 7 2 4.42 4.14 -10 -7 -3 4.32 3.87 10 7 3 0.81 3.68 -10 -7 -4 1.86 3.30 10 7 4 4.09 3.87 -10 -7 -5 12.04 4.41 10 7 5 20.95 5.78 -10 -7 -6 7.81 4.06 10 7 6 10.82 4.50 10 7 7 18.63 5.57 -10 -7 -7 11.61 3.99 -10 -7 -8 24.99 5.99 10 7 8 21.77 5.42 -10 -7 -9 34.88 6.61 10 7 9 28.33 6.09 -10 -7 -10 48.47 7.74 10 7 10 38.86 6.99 -10 -7 -11 15.72 4.54 10 7 11 25.64 6.71 -10 -8 -2 25.92 6.35 10 8 2 44.96 7.43 10 8 3 112.09 11.28 -10 -8 -3 107.11 11.65 -10 -8 -4 38.32 7.63 10 8 4 43.18 6.79 -10 -8 -5 39.69 7.69 10 8 5 26.33 6.03 -10 -8 -6 22.79 5.15 10 8 6 22.75 6.42 -10 -8 -7 19.56 6.22 10 8 7 13.69 5.50 -10 -8 -8 29.62 6.82 10 8 8 36.07 7.47 -10 -8 -9 10.26 4.43 10 8 9 -0.09 4.43 -10 -8 -10 -1.66 4.45 10 8 10 2.50 4.24 -11 2 0 -5.28 4.04 11 -2 0 7.36 4.62 -11 2 -1 5.44 4.24 11 -2 1 4.79 3.80 -11 2 -2 5.68 3.69 11 -2 2 4.38 3.38 -11 2 -3 18.54 5.35 11 -2 3 11.69 4.46 -11 2 -4 -3.40 4.13 11 -2 4 -6.44 5.32 -11 2 -5 6.77 2.99 11 -2 5 2.53 3.68 -11 2 -6 11.28 3.94 11 -2 6 20.17 5.77 -11 2 -6 17.26 4.69 -11 1 1 10.88 4.92 11 -1 -1 2.12 3.90 -11 1 0 12.32 4.95 11 -1 0 10.75 5.00 -11 1 -1 23.16 5.93 11 -1 1 23.91 5.21 -11 1 -2 22.62 5.84 11 -1 2 24.23 5.73 -11 1 -3 10.25 3.69 11 -1 3 8.55 3.87 -11 1 -4 5.18 3.48 11 -1 4 7.65 3.82 -11 1 -5 -2.80 3.38 11 -1 5 -1.79 3.62 -11 1 -6 19.60 4.49 11 -1 6 26.08 5.81 -11 1 -7 3.53 2.86 11 -1 7 6.90 3.51 11 -1 8 3.71 3.43 -11 1 -8 2.61 3.04 11 0 -1 28.93 6.76 -11 0 1 30.41 6.67 -11 0 0 1.88 3.20 11 0 0 12.61 4.85 -11 0 -1 -1.68 3.76 11 0 1 -2.01 4.94 -11 0 -2 -6.12 3.83 11 0 2 6.27 4.22 -11 0 -3 3.09 3.31 11 0 3 3.06 3.57 -11 0 -4 2.17 2.97 11 0 4 3.41 3.42 -11 0 -5 15.58 4.89 11 0 5 20.97 5.42 -11 0 -6 12.78 4.85 11 0 6 12.96 4.92 -11 0 -7 7.40 3.10 11 0 7 11.19 4.24 -11 0 -8 24.82 4.75 11 0 8 27.46 5.84 11 0 9 28.90 6.53 11 1 -1 39.29 7.03 -11 -1 1 38.78 7.45 11 1 0 11.97 4.96 -11 -1 0 4.81 3.28 -11 -1 -1 7.36 4.05 11 1 1 15.48 5.41 -11 -1 -2 43.29 7.08 11 1 2 49.96 7.97 -11 -1 -3 15.61 4.55 11 1 3 13.18 4.43 -11 -1 -4 13.14 4.53 11 1 4 8.75 4.01 -11 -1 -5 25.87 5.30 11 1 5 30.95 6.29 -11 -1 -6 10.22 4.09 11 1 6 4.66 3.36 -11 -1 -7 19.32 4.96 11 1 7 17.20 4.56 -11 -1 -8 1.82 2.77 11 1 8 10.50 4.77 -11 -1 -9 2.17 3.10 11 1 9 -8.66 4.08 -11 -2 1 -3.50 4.81 11 2 -1 -4.94 4.32 -11 -2 0 4.58 3.76 11 2 0 7.60 4.17 11 2 1 13.25 4.75 -11 -2 -1 6.62 3.56 11 2 2 9.58 4.25 -11 -2 -2 11.57 4.92 -11 -2 -3 5.31 3.63 11 2 3 7.06 4.55 -11 -2 -4 7.09 3.22 11 2 4 16.10 5.14 -11 -2 -5 4.55 3.76 11 2 5 3.18 3.69 -11 -2 -6 -1.05 2.69 11 2 6 1.12 4.39 -11 -2 -7 3.27 2.91 11 2 7 6.66 3.69 -11 -2 -8 17.06 4.39 11 2 8 21.95 5.92 -11 -2 -9 12.92 4.42 11 2 9 22.01 6.45 11 2 10 17.79 4.79 -11 -3 0 10.61 5.22 11 3 0 18.53 4.59 -11 -3 -1 24.28 5.33 11 3 1 21.60 5.96 11 3 2 23.17 5.82 -11 -3 -2 28.70 6.36 11 3 3 28.09 6.52 -11 -3 -3 14.93 4.74 -11 -3 -4 33.20 5.85 11 3 4 36.80 6.87 -11 -3 -5 28.27 5.47 11 3 5 19.46 6.28 -11 -3 -6 1.86 3.41 11 3 6 -0.75 4.38 -11 -3 -7 3.97 2.80 11 3 7 5.51 3.82 -11 -3 -8 19.63 5.09 11 3 8 4.46 3.53 -11 -3 -9 7.40 2.85 11 3 9 5.37 4.90 -11 -3 -10 3.90 3.05 11 3 10 2.95 3.49 -11 -4 0 -3.84 3.79 11 4 0 -2.72 4.69 -11 -4 -1 16.90 5.75 11 4 1 18.31 5.36 -11 -4 -2 5.39 3.65 11 4 2 2.14 4.12 11 4 3 0.04 3.54 -11 -4 -3 1.08 3.33 11 4 4 8.10 5.42 -11 -4 -4 9.07 3.98 -11 -4 -5 -0.04 2.96 11 4 5 -24.16 5.82 -11 -4 -6 6.18 3.63 11 4 6 4.12 4.32 -11 -4 -7 -1.93 3.33 11 4 7 9.33 5.20 -11 -4 -8 12.50 4.36 11 4 8 18.10 5.91 -11 -4 -9 -2.41 3.15 11 4 9 4.48 3.61 -11 -4 -10 11.69 4.11 11 4 10 9.53 4.46 -11 -5 -1 0.24 3.50 11 5 1 12.25 4.51 -11 -5 -2 10.63 4.55 11 5 2 6.23 3.56 -11 -5 -3 26.17 5.99 11 5 3 22.05 6.85 -11 -5 -4 6.70 3.54 11 5 4 12.32 5.48 11 5 5 0.64 3.79 -11 -5 -5 9.86 4.57 -11 -5 -6 19.89 5.46 11 5 6 14.64 4.87 -11 -5 -7 29.19 6.03 11 5 7 51.39 8.13 -11 -5 -8 16.35 4.26 11 5 8 17.21 6.08 -11 -5 -9 9.35 4.64 11 5 9 6.83 4.68 -11 -6 -3 33.62 6.99 11 6 3 33.41 6.57 -11 -6 -4 34.66 7.34 11 6 4 27.51 6.50 -11 -6 -5 15.25 5.09 11 6 5 1.08 3.92 -11 -6 -6 2.63 3.87 11 6 6 -0.48 4.48 -11 -6 -7 0.04 3.14 11 6 7 9.35 4.98 -11 -6 -8 1.86 4.06 11 6 8 -8.09 4.76 0 0 0 0.00 0.00 TITL X229a WL in P-1 REM P-1 (#2 in standard setting) CELL 0.71073 9.736003 11.591033 14.638053 74.3518 74.6197 81.6328 ZERR 7.00 0.000879 0.000886 0.001022 0.0064 0.0069 0.0069 LATT 1 SFAC C H N O UNIT 77.00 70.00 7.00 7.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 22110 _shelx_res_file ; TITL x229a_a.res in P-1 x229a.res created by SHELXL-2018/3 at 14:55:24 on 13-Nov-2024 REM Old TITL X229a WL in P-1 REM SHELXT solution in P-1 REM R1 0.143, Rweak 0.010, Alpha 0.047, Orientation as input REM Formula found by SHELXT: C30 N4 O14 Br CELL 0.71073 9.736 11.591 14.6381 74.352 74.62 81.633 ZERR 2 0.0009 0.0009 0.001 0.006 0.007 0.007 LATT 1 SFAC C H N O Zn UNIT 54 62 10 28 2 DFIX 0.84 O4 H4a O4 H4b O5 H5a O5 H5b O6 H6a O6 H6b O7 H7a O7 H7b O8 H8a O8 = H8B L.S. 10 PLAN 5 SIZE 0.04 0.2 0.7 TEMP -103.15 CONF list 4 MORE -1 BOND $H fmap 2 acta OMIT 0 1 0 REM REM REM WGHT 0.047600 FVAR 0.33174 ZN1 5 0.389570 0.275979 0.473213 11.00000 0.02893 0.02464 = 0.02717 -0.00943 -0.00874 -0.00353 O5 4 0.297190 0.198632 0.621105 11.00000 0.04410 0.03117 = 0.02571 -0.00941 -0.00486 -0.00519 O2 4 0.223347 -0.036616 0.455469 11.00000 0.03612 0.03619 = 0.02861 -0.01544 -0.00668 -0.00912 O8 4 0.506843 0.348247 0.328398 11.00000 0.03761 0.03321 = 0.03101 -0.01089 -0.00188 -0.01267 O6 4 0.413938 0.110908 0.445321 11.00000 0.02652 0.02992 = 0.04367 -0.02068 -0.00043 -0.00736 O1 4 0.188116 0.315112 0.439017 11.00000 0.02908 0.05213 = 0.02767 -0.02404 -0.01358 0.00482 O3 4 0.221644 0.636010 0.436811 11.00000 0.03533 0.03621 = 0.03330 -0.01843 -0.01768 0.00109 O7 4 0.597301 0.241916 0.508612 11.00000 0.03652 0.03339 = 0.06691 -0.02475 -0.02817 0.00003 O4 4 0.366322 0.436203 0.507046 11.00000 0.06175 0.02668 = 0.03468 -0.01382 -0.02961 0.00510 O9 4 0.665715 0.052838 0.325529 11.00000 0.04890 0.04519 = 0.02895 -0.00961 -0.00679 0.00842 N2 3 0.195947 -0.050656 0.374168 11.00000 0.03084 0.02085 = 0.02680 -0.00768 -0.00671 -0.00590 O10 4 0.623554 0.195713 0.202388 11.00000 0.06307 0.03881 = 0.03847 -0.00385 -0.00962 0.00557 N1 3 0.147536 0.288610 0.367175 11.00000 0.02698 0.02918 = 0.02531 -0.01045 -0.01018 0.00069 N3 3 0.184319 0.618401 0.359691 11.00000 0.02914 0.02041 = 0.02763 -0.00956 -0.01214 0.00067 O14 4 0.684595 0.567762 0.156354 11.00000 0.06368 0.06821 = 0.02929 -0.02472 -0.00405 -0.02328 N5 3 0.668828 0.614372 0.224658 11.00000 0.02682 0.04601 = 0.02716 -0.00893 -0.01184 -0.00626 O12 4 0.623877 0.553840 0.310658 11.00000 0.08268 0.06680 = 0.02228 -0.00803 -0.00458 -0.04737 N4 3 0.654738 0.087925 0.237573 11.00000 0.03540 0.03547 = 0.02940 -0.00578 0.00064 -0.00899 O13 4 0.698363 0.718745 0.212422 11.00000 0.09691 0.03609 = 0.04241 -0.00652 -0.02650 -0.01486 C21 1 0.098060 0.577979 0.205505 11.00000 0.02881 0.02260 = 0.03131 -0.00704 -0.01316 0.00119 C8 1 0.192806 0.251976 0.208768 11.00000 0.03893 0.02098 = 0.02452 -0.00463 -0.01214 -0.00272 C27 1 0.281919 0.609226 0.279184 11.00000 0.02418 0.02779 = 0.03667 -0.01097 -0.01006 0.00021 AFIX 43 H27 2 0.379243 0.616684 0.275509 11.00000 -1.20000 AFIX 0 C18 1 0.300753 -0.063916 0.297478 11.00000 0.02464 0.02756 = 0.03441 -0.00749 -0.00145 -0.00551 AFIX 43 H18 2 0.396900 -0.061642 0.299782 11.00000 -1.20000 AFIX 0 C10 1 0.054501 -0.054503 0.374458 11.00000 0.02471 0.03107 = 0.03361 -0.00668 -0.00417 -0.00615 AFIX 43 H10 2 -0.019054 -0.045432 0.430116 11.00000 -1.20000 AFIX 0 O11 4 0.676747 0.013305 0.188753 11.00000 0.16837 0.04884 = 0.04411 -0.02026 -0.02771 -0.01002 C26 1 0.244204 0.588545 0.198544 11.00000 0.02453 0.02349 = 0.03290 -0.01035 -0.00888 0.00240 C12 1 0.128235 -0.085256 0.211217 11.00000 0.03180 0.02452 = 0.03229 -0.00472 -0.00751 -0.00479 C17 1 0.272321 -0.081339 0.212512 11.00000 0.03061 0.02203 = 0.03153 -0.00687 -0.00368 -0.00337 C19 1 0.041912 0.608913 0.368962 11.00000 0.02526 0.03043 = 0.03134 -0.00916 -0.00690 -0.00191 AFIX 43 H19 2 -0.026227 0.616785 0.427344 11.00000 -1.20000 AFIX 0 C1 1 0.002789 0.279594 0.381329 11.00000 0.02929 0.03734 = 0.02752 -0.00981 -0.00659 -0.00565 AFIX 43 H1 2 -0.061138 0.287856 0.441167 11.00000 -1.20000 AFIX 0 C3 1 0.044807 0.245259 0.220012 11.00000 0.03594 0.02787 = 0.02918 -0.00353 -0.01341 -0.00902 C9 1 0.238354 0.274713 0.285289 11.00000 0.02510 0.03491 = 0.02952 -0.01111 -0.00938 0.00089 AFIX 43 H9 2 0.337290 0.280238 0.277881 11.00000 -1.20000 AFIX 0 C11 1 0.021393 -0.071283 0.294906 11.00000 0.02193 0.03766 = 0.03905 -0.00961 -0.00854 -0.00189 AFIX 43 H11 2 -0.075967 -0.073691 0.295508 11.00000 -1.20000 AFIX 0 C20 1 -0.000449 0.588301 0.294394 11.00000 0.02463 0.03455 = 0.03367 -0.01148 -0.00938 -0.00347 AFIX 43 H20 2 -0.098808 0.580508 0.301656 11.00000 -1.20000 AFIX 0 C2 1 -0.047947 0.258890 0.309517 11.00000 0.03350 0.03879 = 0.03299 -0.00682 -0.01152 -0.01015 AFIX 43 H2 2 -0.147556 0.253496 0.319718 11.00000 -1.20000 AFIX 0 C4 1 -0.000962 0.227759 0.140871 11.00000 0.04522 0.04112 = 0.03384 -0.00896 -0.01845 -0.01216 AFIX 43 H4 2 -0.099689 0.223752 0.146368 11.00000 -1.20000 AFIX 0 C22 1 0.059734 0.558886 0.124800 11.00000 0.03181 0.03784 = 0.03238 -0.01447 -0.01255 0.00154 AFIX 43 H22 2 -0.037509 0.551670 0.128068 11.00000 -1.20000 AFIX 0 C23 1 0.162037 0.550677 0.041625 11.00000 0.04662 0.03866 = 0.03362 -0.01757 -0.01802 0.00673 AFIX 43 H23 2 0.135062 0.536953 -0.012121 11.00000 -1.20000 AFIX 0 C25 1 0.347521 0.580443 0.111672 11.00000 0.03077 0.03612 = 0.04340 -0.01608 -0.00735 0.00155 AFIX 43 H25 2 0.445364 0.587591 0.106691 11.00000 -1.20000 AFIX 0 C6 1 0.242453 0.220508 0.046722 11.00000 0.05819 0.03063 = 0.02475 -0.00957 -0.01219 0.00264 AFIX 43 H6 2 0.308229 0.210789 -0.012074 11.00000 -1.20000 AFIX 0 C16 1 0.382500 -0.094358 0.130431 11.00000 0.03475 0.03869 = 0.03779 -0.01179 0.00150 -0.00652 AFIX 43 H16 2 0.479439 -0.092808 0.131277 11.00000 -1.20000 AFIX 0 C13 1 0.098191 -0.102211 0.126524 11.00000 0.04528 0.03885 = 0.03473 -0.00921 -0.01377 -0.00587 AFIX 43 H13 2 0.002163 -0.105780 0.124593 11.00000 -1.20000 AFIX 0 C5 1 0.096352 0.216670 0.056918 11.00000 0.06027 0.03609 = 0.03050 -0.00976 -0.02247 -0.00883 AFIX 43 H5 2 0.064065 0.206086 0.004116 11.00000 -1.20000 AFIX 0 C7 1 0.291578 0.238235 0.121131 11.00000 0.03818 0.03558 = 0.02599 -0.00822 -0.00856 0.00218 AFIX 43 H7 2 0.390965 0.241266 0.113941 11.00000 -1.20000 AFIX 0 C24 1 0.305810 0.562227 0.034693 11.00000 0.04222 0.04223 = 0.03404 -0.01907 -0.00167 0.00360 AFIX 43 H24 2 0.375070 0.557385 -0.023941 11.00000 -1.20000 AFIX 0 C14 1 0.207031 -0.113483 0.047391 11.00000 0.06129 0.04031 = 0.02877 -0.01387 -0.01027 -0.00650 AFIX 43 H14 2 0.185987 -0.124268 -0.009398 11.00000 -1.20000 AFIX 0 C15 1 0.348984 -0.109264 0.049403 11.00000 0.05600 0.04210 = 0.02975 -0.01330 0.00036 -0.00833 AFIX 43 H15 2 0.423278 -0.116850 -0.006267 11.00000 -1.20000 AFIX 0 H6A 2 0.487293 0.088091 0.409819 11.00000 0.05680 H5A 2 0.295110 0.233027 0.664665 11.00000 0.04627 H8A 2 0.556231 0.307467 0.291235 11.00000 0.05486 H5B 2 0.313122 0.124815 0.641428 11.00000 0.05638 H6B 2 0.356094 0.066126 0.446083 11.00000 0.03858 H7A 2 0.627554 0.285504 0.532902 11.00000 0.04147 H8B 2 0.543241 0.411045 0.323195 11.00000 0.06246 H7B 2 0.648922 0.179243 0.515252 11.00000 0.07331 H4A 2 0.317834 0.496786 0.486139 11.00000 0.07885 H4B 2 0.379958 0.435626 0.559173 11.00000 0.06218 HKLF 4 REM x229a_a.res in P-1 REM wR2 = 0.1059, GooF = S = 1.039, Restrained GooF = 1.039 for all data REM R1 = 0.0444 for 4252 Fo > 4sig(Fo) and 0.0673 for all 5599 data REM 464 parameters refined using 10 restraints END WGHT 0.0476 0.0000 REM Highest difference peak 0.507, deepest hole -0.477, 1-sigma level 0.070 Q1 1 0.2751 0.2890 0.4599 11.00000 0.05 0.51 Q2 1 0.1770 -0.1749 0.4190 11.00000 0.05 0.36 Q3 1 0.7511 0.0369 0.1854 11.00000 0.05 0.35 Q4 1 0.5029 0.2697 0.4866 11.00000 0.05 0.33 Q5 1 0.4569 0.2352 0.5222 11.00000 0.05 0.33 ; _shelx_res_checksum 55458 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 0.38957(4) 0.27598(3) 0.47321(2) 0.02573(12) Uani d 1 . . O O5 0.2972(3) 0.1986(2) 0.62110(16) 0.0336(5) Uani d 1 . . O O2 0.2233(2) -0.03662(19) 0.45547(14) 0.0317(5) Uani d 1 . . O O8 0.5068(3) 0.3482(2) 0.32840(17) 0.0335(5) Uani d 1 . . O O6 0.4139(3) 0.1109(2) 0.44532(17) 0.0320(5) Uani d 1 . . O O1 0.1881(2) 0.3151(2) 0.43902(14) 0.0329(5) Uani d 1 . . O O3 0.2216(2) 0.63601(19) 0.43681(15) 0.0315(5) Uani d 1 . . O O7 0.5973(3) 0.2419(2) 0.5086(2) 0.0403(6) Uani d 1 . . O O4 0.3663(3) 0.4362(2) 0.50705(18) 0.0371(6) Uani d 1 . . O O9 0.6657(2) 0.0528(2) 0.32553(16) 0.0426(6) Uani d 1 . . N N2 0.1959(3) -0.0507(2) 0.37417(17) 0.0254(6) Uani d 1 . . O O10 0.6236(3) 0.1957(2) 0.20239(17) 0.0494(7) Uani d 1 . . N N1 0.1475(3) 0.2886(2) 0.36717(17) 0.0259(6) Uani d 1 . . N N3 0.1843(3) 0.6184(2) 0.35969(17) 0.0242(6) Uani d 1 . . O O14 0.6846(3) 0.5678(2) 0.15635(16) 0.0506(7) Uani d 1 . . N N5 0.6688(3) 0.6144(3) 0.22466(18) 0.0319(6) Uani d 1 . . O O12 0.6239(3) 0.5538(2) 0.31066(16) 0.0550(8) Uani d 1 . . N N4 0.6547(3) 0.0879(3) 0.23757(19) 0.0348(7) Uani d 1 . . O O13 0.6984(3) 0.7187(2) 0.21242(18) 0.0561(7) Uani d 1 . . C C21 0.0981(3) 0.5780(3) 0.2055(2) 0.0266(7) Uani d 1 . . C C8 0.1928(3) 0.2520(3) 0.2088(2) 0.0274(7) Uani d 1 . . C C27 0.2819(3) 0.6092(3) 0.2792(2) 0.0286(7) Uani d 1 . . H H27 0.379243 0.616684 0.275509 0.034 Uiso calc 1 . . C C18 0.3008(3) -0.0639(3) 0.2975(2) 0.0296(7) Uani d 1 . . H H18 0.396900 -0.061642 0.299782 0.036 Uiso calc 1 . . C C10 0.0545(3) -0.0545(3) 0.3745(2) 0.0302(7) Uani d 1 . . H H10 -0.019054 -0.045432 0.430116 0.036 Uiso calc 1 . . O O11 0.6767(4) 0.0133(3) 0.1888(2) 0.0847(11) Uani d 1 . . C C26 0.2442(3) 0.5885(3) 0.1985(2) 0.0263(7) Uani d 1 . . C C12 0.1282(3) -0.0853(3) 0.2112(2) 0.0297(7) Uani d 1 . . C C17 0.2723(3) -0.0813(3) 0.2125(2) 0.0286(7) Uani d 1 . . C C19 0.0419(3) 0.6089(3) 0.3690(2) 0.0287(7) Uani d 1 . . H H19 -0.026227 0.616785 0.427344 0.034 Uiso calc 1 . . C C1 0.0028(3) 0.2796(3) 0.3813(2) 0.0307(7) Uani d 1 . . H H1 -0.061138 0.287856 0.441167 0.037 Uiso calc 1 . . C C3 0.0448(3) 0.2453(3) 0.2200(2) 0.0299(7) Uani d 1 . . C C9 0.2384(3) 0.2747(3) 0.2853(2) 0.0290(7) Uani d 1 . . H H9 0.337290 0.280238 0.277881 0.035 Uiso calc 1 . . C C11 0.0214(3) -0.0713(3) 0.2949(2) 0.0326(8) Uani d 1 . . H H11 -0.075967 -0.073691 0.295508 0.039 Uiso calc 1 . . C C20 -0.0004(3) 0.5883(3) 0.2944(2) 0.0297(7) Uani d 1 . . H H20 -0.098808 0.580508 0.301656 0.036 Uiso calc 1 . . C C2 -0.0479(4) 0.2589(3) 0.3095(2) 0.0340(8) Uani d 1 . . H H2 -0.147556 0.253496 0.319718 0.041 Uiso calc 1 . . C C4 -0.0010(4) 0.2278(3) 0.1409(2) 0.0374(8) Uani d 1 . . H H4 -0.099689 0.223752 0.146368 0.045 Uiso calc 1 . . C C22 0.0597(3) 0.5589(3) 0.1248(2) 0.0323(7) Uani d 1 . . H H22 -0.037509 0.551670 0.128068 0.039 Uiso calc 1 . . C C23 0.1620(4) 0.5507(3) 0.0416(2) 0.0373(8) Uani d 1 . . H H23 0.135062 0.536953 -0.012121 0.045 Uiso calc 1 . . C C25 0.3475(3) 0.5804(3) 0.1117(2) 0.0362(8) Uani d 1 . . H H25 0.445364 0.587591 0.106691 0.043 Uiso calc 1 . . C C6 0.2425(4) 0.2205(3) 0.0467(2) 0.0375(8) Uani d 1 . . H H6 0.308229 0.210789 -0.012074 0.045 Uiso calc 1 . . C C16 0.3825(4) -0.0944(3) 0.1304(2) 0.0382(8) Uani d 1 . . H H16 0.479439 -0.092808 0.131277 0.046 Uiso calc 1 . . C C13 0.0982(4) -0.1022(3) 0.1265(2) 0.0385(8) Uani d 1 . . H H13 0.002163 -0.105780 0.124593 0.046 Uiso calc 1 . . C C5 0.0964(4) 0.2167(3) 0.0569(2) 0.0391(9) Uani d 1 . . H H5 0.064065 0.206086 0.004116 0.047 Uiso calc 1 . . C C7 0.2916(4) 0.2382(3) 0.1211(2) 0.0334(8) Uani d 1 . . H H7 0.390965 0.241266 0.113941 0.040 Uiso calc 1 . . C C24 0.3058(4) 0.5622(3) 0.0347(2) 0.0397(8) Uani d 1 . . H H24 0.375070 0.557385 -0.023941 0.048 Uiso calc 1 . . C C14 0.2070(4) -0.1135(3) 0.0474(2) 0.0422(9) Uani d 1 . . H H14 0.185987 -0.124268 -0.009398 0.051 Uiso calc 1 . . C C15 0.3490(4) -0.1093(3) 0.0494(2) 0.0433(9) Uani d 1 . . H H15 0.423278 -0.116850 -0.006267 0.052 Uiso calc 1 . . H H6A 0.487(3) 0.088(3) 0.410(2) 0.057(13) Uiso d 1 . . H H5A 0.295(4) 0.233(3) 0.665(2) 0.046(11) Uiso d 1 . . H H8A 0.556(3) 0.307(3) 0.291(2) 0.055(13) Uiso d 1 . . H H5B 0.313(4) 0.1248(18) 0.641(3) 0.056(13) Uiso d 1 . . H H6B 0.356(3) 0.066(3) 0.446(2) 0.039(10) Uiso d 1 . . H H7A 0.628(4) 0.286(3) 0.533(2) 0.041(11) Uiso d 1 . . H H8B 0.543(4) 0.411(2) 0.323(3) 0.062(13) Uiso d 1 . . H H7B 0.649(4) 0.179(2) 0.515(3) 0.073(15) Uiso d 1 . . H H4A 0.318(4) 0.497(3) 0.486(3) 0.079(16) Uiso d 1 . . H H4B 0.380(4) 0.436(4) 0.5592(18) 0.062(13) 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 0.0289(2) 0.0246(2) 0.0272(2) -0.00353(15) -0.00874(15) -0.00943(15) O5 0.0441(14) 0.0312(14) 0.0257(12) -0.0052(11) -0.0049(11) -0.0094(11) O2 0.0361(13) 0.0362(13) 0.0286(12) -0.0091(10) -0.0067(10) -0.0154(10) O8 0.0376(14) 0.0332(14) 0.0310(13) -0.0127(12) -0.0019(11) -0.0109(12) O6 0.0265(13) 0.0299(13) 0.0437(14) -0.0074(11) -0.0004(11) -0.0207(11) O1 0.0291(12) 0.0521(14) 0.0277(12) 0.0048(10) -0.0136(10) -0.0240(11) O3 0.0353(12) 0.0362(13) 0.0333(12) 0.0011(10) -0.0177(10) -0.0184(10) O7 0.0365(14) 0.0334(15) 0.0669(18) 0.0000(12) -0.0282(13) -0.0248(14) O4 0.0617(17) 0.0267(13) 0.0347(14) 0.0051(12) -0.0296(13) -0.0138(11) O9 0.0489(15) 0.0452(15) 0.0289(13) 0.0084(12) -0.0068(11) -0.0096(11) N2 0.0308(14) 0.0208(13) 0.0268(14) -0.0059(11) -0.0067(11) -0.0077(11) O10 0.0631(18) 0.0388(15) 0.0385(14) 0.0056(13) -0.0096(12) -0.0038(12) N1 0.0270(14) 0.0292(14) 0.0253(14) 0.0007(11) -0.0102(11) -0.0104(11) N3 0.0291(14) 0.0204(13) 0.0276(14) 0.0007(11) -0.0121(11) -0.0096(11) O14 0.0637(17) 0.0682(18) 0.0293(13) -0.0233(14) -0.0041(12) -0.0247(13) N5 0.0268(15) 0.0460(18) 0.0272(15) -0.0063(13) -0.0118(12) -0.0089(14) O12 0.083(2) 0.0668(18) 0.0223(13) -0.0474(16) -0.0046(13) -0.0080(12) N4 0.0354(16) 0.0355(17) 0.0294(16) -0.0090(13) 0.0006(12) -0.0058(14) O13 0.097(2) 0.0361(15) 0.0424(15) -0.0149(14) -0.0265(15) -0.0065(12) C21 0.0288(17) 0.0226(16) 0.0313(17) 0.0012(13) -0.0132(14) -0.0070(14) C8 0.0389(19) 0.0210(16) 0.0245(16) -0.0027(14) -0.0121(14) -0.0046(13) C27 0.0242(16) 0.0278(17) 0.0367(18) 0.0002(13) -0.0101(14) -0.0110(15) C18 0.0246(17) 0.0276(17) 0.0344(18) -0.0055(13) -0.0015(14) -0.0075(14) C10 0.0247(17) 0.0311(17) 0.0336(18) -0.0062(14) -0.0042(14) -0.0067(15) O11 0.168(4) 0.0488(18) 0.0441(17) -0.010(2) -0.028(2) -0.0203(15) C26 0.0245(16) 0.0235(16) 0.0329(17) 0.0024(13) -0.0089(13) -0.0104(14) C12 0.0318(18) 0.0245(16) 0.0323(18) -0.0048(14) -0.0075(14) -0.0047(14) C17 0.0306(17) 0.0220(16) 0.0315(17) -0.0034(14) -0.0037(14) -0.0069(14) C19 0.0253(17) 0.0304(17) 0.0313(17) -0.0019(14) -0.0069(14) -0.0092(14) C1 0.0293(17) 0.0373(19) 0.0275(17) -0.0056(15) -0.0066(14) -0.0098(15) C3 0.0359(18) 0.0279(17) 0.0292(17) -0.0090(14) -0.0134(15) -0.0035(14) C9 0.0251(16) 0.0349(18) 0.0295(17) 0.0009(14) -0.0094(14) -0.0111(15) C11 0.0219(16) 0.0377(19) 0.0390(19) -0.0019(14) -0.0085(14) -0.0096(16) C20 0.0246(16) 0.0345(18) 0.0337(18) -0.0035(14) -0.0094(14) -0.0115(15) C2 0.0335(18) 0.0388(19) 0.0330(18) -0.0101(15) -0.0115(15) -0.0068(15) C4 0.045(2) 0.041(2) 0.0338(19) -0.0122(17) -0.0184(16) -0.0090(16) C22 0.0318(18) 0.0378(19) 0.0324(18) 0.0015(15) -0.0126(15) -0.0145(15) C23 0.047(2) 0.039(2) 0.0336(19) 0.0067(16) -0.0180(16) -0.0176(16) C25 0.0308(18) 0.0361(19) 0.043(2) 0.0015(15) -0.0074(15) -0.0161(16) C6 0.058(2) 0.0306(18) 0.0248(17) 0.0026(17) -0.0122(16) -0.0096(15) C16 0.0348(19) 0.039(2) 0.0378(19) -0.0065(16) 0.0015(15) -0.0118(16) C13 0.045(2) 0.039(2) 0.0347(19) -0.0059(17) -0.0138(16) -0.0092(16) C5 0.060(2) 0.0361(19) 0.0305(18) -0.0088(18) -0.0225(18) -0.0098(16) C7 0.0382(19) 0.0356(19) 0.0260(17) 0.0022(15) -0.0086(14) -0.0082(15) C24 0.042(2) 0.042(2) 0.0340(19) 0.0036(17) -0.0017(16) -0.0191(17) C14 0.061(3) 0.040(2) 0.0288(19) -0.0065(18) -0.0103(17) -0.0139(16) C15 0.056(2) 0.042(2) 0.0298(19) -0.0083(18) 0.0004(17) -0.0133(16) 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 _geom_angle_publ_flag O5 Zn1 O8 . . 173.16(9) ? O5 Zn1 O7 . . 88.42(10) ? O8 Zn1 O7 . . 84.75(10) ? O6 Zn1 O5 . . 89.30(10) ? O6 Zn1 O8 . . 90.14(10) ? O6 Zn1 O1 . . 92.38(9) ? O6 Zn1 O7 . . 89.52(9) ? O1 Zn1 O5 . . 91.94(9) ? O1 Zn1 O8 . . 94.90(9) ? O1 Zn1 O7 . . 178.06(9) ? O4 Zn1 O5 . . 88.47(10) ? O4 Zn1 O8 . . 91.93(10) ? O4 Zn1 O6 . . 177.42(10) ? O4 Zn1 O1 . . 88.98(9) ? O4 Zn1 O7 . . 89.13(10) ? Zn1 O5 H5A . . 121(2) ? Zn1 O5 H5B . . 117(3) ? H5A O5 H5B . . 110(4) ? Zn1 O8 H8A . . 125(3) ? Zn1 O8 H8B . . 113(3) ? H8A O8 H8B . . 113(4) ? Zn1 O6 H6A . . 121(3) ? Zn1 O6 H6B . . 132(2) ? H6A O6 H6B . . 103(4) ? N1 O1 Zn1 . . 128.04(16) ? Zn1 O7 H7A . . 123(2) ? Zn1 O7 H7B . . 129(3) ? H7A O7 H7B . . 106(4) ? Zn1 O4 H4A . . 127(3) ? Zn1 O4 H4B . . 116(3) ? H4A O4 H4B . . 112(4) ? O2 N2 C10 . . 117.3(2) ? C18 N2 O2 . . 121.3(2) ? C18 N2 C10 . . 121.3(3) ? O1 N1 C1 . . 116.4(2) ? C9 N1 O1 . . 122.7(2) ? C9 N1 C1 . . 120.8(3) ? O3 N3 C19 . . 117.3(2) ? C27 N3 O3 . . 120.8(2) ? C27 N3 C19 . . 121.9(3) ? O14 N5 O12 . . 119.3(3) ? O14 N5 O13 . . 122.2(3) ? O13 N5 O12 . . 118.5(3) ? O10 N4 O9 . . 120.2(3) ? O11 N4 O9 . . 118.4(3) ? O11 N4 O10 . . 121.4(3) ? C20 C21 C26 . . 117.1(3) ? C22 C21 C26 . . 118.6(3) ? C22 C21 C20 . . 124.3(3) ? C9 C8 C3 . . 118.7(3) ? C9 C8 C7 . . 121.1(3) ? C7 C8 C3 . . 120.2(3) ? N3 C27 H27 . . 119.4 ? N3 C27 C26 . . 121.2(3) ? C26 C27 H27 . . 119.4 ? N2 C18 H18 . . 119.3 ? N2 C18 C17 . . 121.4(3) ? C17 C18 H18 . . 119.3 ? N2 C10 H10 . . 120.2 ? C11 C10 N2 . . 119.6(3) ? C11 C10 H10 . . 120.2 ? C27 C26 C21 . . 118.5(3) ? C27 C26 C25 . . 121.6(3) ? C25 C26 C21 . . 119.9(3) ? C11 C12 C17 . . 117.9(3) ? C11 C12 C13 . . 123.3(3) ? C13 C12 C17 . . 118.8(3) ? C18 C17 C12 . . 118.2(3) ? C16 C17 C18 . . 121.9(3) ? C16 C17 C12 . . 119.9(3) ? N3 C19 H19 . . 120.2 ? C20 C19 N3 . . 119.5(3) ? C20 C19 H19 . . 120.2 ? N1 C1 H1 . . 120.0 ? C2 C1 N1 . . 120.0(3) ? C2 C1 H1 . . 120.0 ? C2 C3 C8 . . 117.4(3) ? C2 C3 C4 . . 124.3(3) ? C4 C3 C8 . . 118.3(3) ? N1 C9 C8 . . 121.9(3) ? N1 C9 H9 . . 119.0 ? C8 C9 H9 . . 119.1 ? C10 C11 C12 . . 121.5(3) ? C10 C11 H11 . . 119.2 ? C12 C11 H11 . . 119.2 ? C21 C20 H20 . . 119.1 ? C19 C20 C21 . . 121.8(3) ? C19 C20 H20 . . 119.1 ? C1 C2 C3 . . 121.2(3) ? C1 C2 H2 . . 119.4 ? C3 C2 H2 . . 119.4 ? C3 C4 H4 . . 119.9 ? C5 C4 C3 . . 120.1(3) ? C5 C4 H4 . . 119.9 ? C21 C22 H22 . . 119.9 ? C23 C22 C21 . . 120.3(3) ? C23 C22 H22 . . 119.9 ? C22 C23 H23 . . 119.5 ? C22 C23 C24 . . 120.9(3) ? C24 C23 H23 . . 119.5 ? C26 C25 H25 . . 120.2 ? C24 C25 C26 . . 119.6(3) ? C24 C25 H25 . . 120.2 ? C5 C6 H6 . . 119.8 ? C7 C6 H6 . . 119.8 ? C7 C6 C5 . . 120.4(3) ? C17 C16 H16 . . 120.2 ? C15 C16 C17 . . 119.6(3) ? C15 C16 H16 . . 120.2 ? C12 C13 H13 . . 119.9 ? C14 C13 C12 . . 120.2(3) ? C14 C13 H13 . . 119.9 ? C4 C5 C6 . . 121.5(3) ? C4 C5 H5 . . 119.2 ? C6 C5 H5 . . 119.2 ? C8 C7 H7 . . 120.3 ? C6 C7 C8 . . 119.4(3) ? C6 C7 H7 . . 120.3 ? C23 C24 H24 . . 119.7 ? C25 C24 C23 . . 120.6(3) ? C25 C24 H24 . . 119.7 ? C13 C14 H14 . . 119.7 ? C13 C14 C15 . . 120.6(3) ? C15 C14 H14 . . 119.7 ? C16 C15 C14 . . 121.0(3) ? C16 C15 H15 . . 119.5 ? C14 C15 H15 . . 119.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Zn1 O5 . 2.110(2) ? Zn1 O8 . 2.130(2) ? Zn1 O6 . 2.030(2) ? Zn1 O1 . 2.1078(19) ? Zn1 O7 . 2.174(2) ? Zn1 O4 . 2.015(2) ? O5 H5A . 0.833(18) ? O5 H5B . 0.833(18) ? O2 N2 . 1.341(3) ? O8 H8A . 0.827(18) ? O8 H8B . 0.832(19) ? O6 H6A . 0.820(18) ? O6 H6B . 0.816(18) ? O1 N1 . 1.337(3) ? O3 N3 . 1.346(3) ? O7 H7A . 0.815(18) ? O7 H7B . 0.819(19) ? O4 H4A . 0.821(19) ? O4 H4B . 0.807(18) ? O9 N4 . 1.270(3) ? N2 C18 . 1.328(4) ? N2 C10 . 1.383(4) ? O10 N4 . 1.242(3) ? N1 C1 . 1.384(4) ? N1 C9 . 1.321(4) ? N3 C27 . 1.322(4) ? N3 C19 . 1.375(4) ? O14 N5 . 1.225(3) ? N5 O12 . 1.261(3) ? N5 O13 . 1.239(3) ? N4 O11 . 1.226(3) ? C21 C26 . 1.420(4) ? C21 C20 . 1.420(4) ? C21 C22 . 1.408(4) ? C8 C3 . 1.418(4) ? C8 C9 . 1.406(4) ? C8 C7 . 1.417(4) ? C27 H27 . 0.9500 ? C27 C26 . 1.412(4) ? C18 H18 . 0.9500 ? C18 C17 . 1.414(4) ? C10 H10 . 0.9500 ? C10 C11 . 1.355(4) ? C26 C25 . 1.413(4) ? C12 C17 . 1.415(4) ? C12 C11 . 1.411(4) ? C12 C13 . 1.415(4) ? C17 C16 . 1.409(4) ? C19 H19 . 0.9500 ? C19 C20 . 1.352(4) ? C1 H1 . 0.9500 ? C1 C2 . 1.361(4) ? C3 C2 . 1.414(4) ? C3 C4 . 1.417(4) ? C9 H9 . 0.9500 ? C11 H11 . 0.9500 ? C20 H20 . 0.9500 ? C2 H2 . 0.9500 ? C4 H4 . 0.9500 ? C4 C5 . 1.363(5) ? C22 H22 . 0.9500 ? C22 C23 . 1.369(4) ? C23 H23 . 0.9500 ? C23 C24 . 1.400(5) ? C25 H25 . 0.9500 ? C25 C24 . 1.369(4) ? C6 H6 . 0.9500 ? C6 C5 . 1.396(5) ? C6 C7 . 1.372(4) ? C16 H16 . 0.9500 ? C16 C15 . 1.369(5) ? C13 H13 . 0.9500 ? C13 C14 . 1.368(4) ? C5 H5 . 0.9500 ? C7 H7 . 0.9500 ? C24 H24 . 0.9500 ? C14 H14 . 0.9500 ? C14 C15 . 1.398(5) ? C15 H15 . 0.9500 ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Cg1 Cg4 3.839(2) . 1_555 y Cg1 Cg7 3.893(2) . 1_555 y Cg1 Cg8 3.8500(19) . 1_555 y Cg2 Cg4 3.6617(19) . 1_555 y Cg2 Cg5 3.823(2) . 1_555 y Cg2 Cg8 3.969(2) . 1_555 y Cg4 Cg7 3.943(2) . 1_545 y Cg5 Cg7 3.7374(19) . 1_545 y Cg5 Cg8 3.968(2) . 1_545 y loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O6 H6A O9 . 0.820(18) 1.907(19) 2.723(3) 173(4) yes O5 H5A O13 2_666 0.833(18) 2.04(2) 2.861(3) 168(3) yes O8 H8A O10 . 0.827(18) 2.00(2) 2.808(3) 164(4) yes O5 H5B O9 2_656 0.833(18) 1.98(2) 2.802(3) 171(4) yes O6 H6B O2 . 0.816(18) 1.837(19) 2.651(3) 177(3) yes O7 H7A O3 2_666 0.815(18) 2.03(2) 2.798(3) 156(3) yes O8 H8B O12 . 0.832(19) 1.878(19) 2.710(3) 179(4) yes O7 H7B O2 2_656 0.819(19) 1.94(2) 2.755(3) 173(4) yes O4 H4A O3 . 0.821(19) 1.81(2) 2.634(3) 176(5) yes O4 H4B O12 2_666 0.807(18) 1.93(2) 2.729(3) 169(4) yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Zn1 O1 N1 C1 . . . . 155.2(2) ? Zn1 O1 N1 C9 . . . . -26.6(4) ? O2 N2 C18 C17 . . . . 178.6(3) ? O2 N2 C10 C11 . . . . -178.5(3) ? O1 N1 C1 C2 . . . . 176.7(3) ? O1 N1 C9 C8 . . . . -177.2(3) ? O3 N3 C27 C26 . . . . 178.8(2) ? O3 N3 C19 C20 . . . . -178.4(3) ? N2 C18 C17 C12 . . . . -0.5(4) ? N2 C18 C17 C16 . . . . 179.4(3) ? N2 C10 C11 C12 . . . . 0.1(5) ? N1 C1 C2 C3 . . . . 0.5(5) ? N3 C27 C26 C21 . . . . 0.2(4) ? N3 C27 C26 C25 . . . . 179.0(3) ? N3 C19 C20 C21 . . . . -1.0(5) ? C21 C26 C25 C24 . . . . -0.1(5) ? C21 C22 C23 C24 . . . . -0.7(5) ? C8 C3 C2 C1 . . . . 1.0(5) ? C8 C3 C4 C5 . . . . 0.6(5) ? C27 N3 C19 C20 . . . . 0.7(4) ? C27 C26 C25 C24 . . . . -179.0(3) ? C18 N2 C10 C11 . . . . -0.5(4) ? C18 C17 C16 C15 . . . . -179.0(3) ? C10 N2 C18 C17 . . . . 0.6(4) ? C26 C21 C20 C19 . . . . 0.9(4) ? C26 C21 C22 C23 . . . . 0.1(5) ? C26 C25 C24 C23 . . . . -0.5(5) ? C12 C17 C16 C15 . . . . 0.8(5) ? C12 C13 C14 C15 . . . . 0.5(5) ? C17 C12 C11 C10 . . . . 0.0(5) ? C17 C12 C13 C14 . . . . -0.6(5) ? C17 C16 C15 C14 . . . . -0.9(5) ? C19 N3 C27 C26 . . . . -0.3(4) ? C1 N1 C9 C8 . . . . 0.9(5) ? C3 C8 C9 N1 . . . . 0.7(5) ? C3 C8 C7 C6 . . . . 1.1(5) ? C3 C4 C5 C6 . . . . 0.9(5) ? C9 N1 C1 C2 . . . . -1.5(5) ? C9 C8 C3 C2 . . . . -1.6(4) ? C9 C8 C3 C4 . . . . 177.2(3) ? C9 C8 C7 C6 . . . . -177.6(3) ? C11 C12 C17 C18 . . . . 0.1(4) ? C11 C12 C17 C16 . . . . -179.7(3) ? C11 C12 C13 C14 . . . . 179.1(3) ? C20 C21 C26 C27 . . . . -0.4(4) ? C20 C21 C26 C25 . . . . -179.3(3) ? C20 C21 C22 C23 . . . . 179.7(3) ? C2 C3 C4 C5 . . . . 179.4(3) ? C4 C3 C2 C1 . . . . -177.7(3) ? C22 C21 C26 C27 . . . . 179.2(3) ? C22 C21 C26 C25 . . . . 0.3(4) ? C22 C21 C20 C19 . . . . -178.7(3) ? C22 C23 C24 C25 . . . . 0.9(5) ? C13 C12 C17 C18 . . . . 179.8(3) ? C13 C12 C17 C16 . . . . -0.1(5) ? C13 C12 C11 C10 . . . . -179.6(3) ? C13 C14 C15 C16 . . . . 0.3(5) ? C5 C6 C7 C8 . . . . 0.3(5) ? C7 C8 C3 C2 . . . . 179.6(3) ? C7 C8 C3 C4 . . . . -1.6(4) ? C7 C8 C9 N1 . . . . 179.5(3) ? C7 C6 C5 C4 . . . . -1.4(5) ?