#------------------------------------------------------------------------------ #$Date: 2025-02-11 05:41:48 +0200 (Tue, 11 Feb 2025) $ #$Revision: 297679 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/38/1573876.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_1573876 loop_ _publ_author_name 'Vlahakis, Niko' 'Clauss, Arden' 'Rodriguez, Jose A.' _publ_section_title ; Accounting for electron-beam-induced warping of molecular nanocrystals in MicroED structure determination. ; _journal_coeditor_code NF5001SUP1 _journal_issue 2 _journal_name_full IUCrJ _journal_paper_doi 10.1107/S2052252524012132 _journal_volume 12 _journal_year 2025 _chemical_absolute_configuration rm _chemical_formula_sum 'C12 H16 N6 O4 Zn' _chemical_formula_weight 373.69 _chemical_name_common Zn(II)-histidine _space_group_crystal_system tetragonal _space_group_IT_number 96 _space_group_name_Hall 'P 4nw 2abw' _space_group_name_H-M_alt 'P 43 21 2' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2019/3 _audit_update_record ; 2024-04-12 # Formatted by publCIF ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.090(2) _cell_length_b 7.0900(19) _cell_length_c 29.070(3) _cell_measurement_reflns_used 5251 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 0.897 _cell_measurement_theta_min 0.099 _cell_volume 1461.3(6) _computing_structure_refinement 'SHELXL-2019/2 (Sheldrick, 2019)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.921 _diffrn_measured_fraction_theta_max 0.916 _diffrn_measurement_device_type TEM _diffrn_radiation_type Electron _diffrn_radiation_wavelength 0.0251 _diffrn_reflns_av_R_equivalents 0.1808 _diffrn_reflns_av_unetI/netI 0.1652 _diffrn_reflns_Laue_measured_fraction_full 0.921 _diffrn_reflns_Laue_measured_fraction_max 0.916 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_number 5251 _diffrn_reflns_point_group_measured_fraction_full 0.917 _diffrn_reflns_point_group_measured_fraction_max 0.909 _diffrn_reflns_theta_full 0.863 _diffrn_reflns_theta_max 0.897 _diffrn_reflns_theta_min 0.099 _diffrn_source FEG _exptl_absorpt_coefficient_mu 0.000 _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 1.699 _exptl_crystal_description Plate _exptl_crystal_F_000 263 _refine_diff_density_max 0.220 _refine_diff_density_min -0.205 _refine_diff_density_rms 0.052 _refine_ls_abs_structure_details ; All f" are zero, so absolute structure could not be determined ; _refine_ls_extinction_coef 9764(46) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2019/2 (Sheldrick 2019)' _refine_ls_goodness_of_fit_ref 1.191 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 106 _refine_ls_number_reflns 1352 _refine_ls_number_restraints 174 _refine_ls_restrained_S_all 1.134 _refine_ls_R_factor_all 0.1885 _refine_ls_R_factor_gt 0.1654 _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^)+(0.1655P)^2^+0.6319P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.4000 _refine_ls_wR_factor_ref 0.4190 _reflns_Friedel_coverage 0.540 _reflns_Friedel_fraction_full 0.910 _reflns_Friedel_fraction_max 0.896 _reflns_number_gt 1058 _reflns_number_total 1352 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file nf5001.cif _cod_data_source_block ZnIIhistidine _cod_original_cell_volume 1461.3(8) _cod_database_code 1573876 _shelx_shelxl_version_number 2019/3 _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_res_file ; TITL znhis_rt_spot11_mpass_mov03a_a.res in P4(1)2(1)2 a.res created by SHELXL-2019/3 at 10:31:11 on 12-Apr-2024 REM Old TITL GGYMLG in space group P 1 21 1 . REM SHELXT solution in P4(1)2(1)2: R1 0.281, Rweak 0.278, Alpha 0.095 REM 0.000 for 0 systematic absences, Orientation as input REM Flack x = -9.990 ( 3.634 ) from 264 Parsons' quotients REM Formula found by SHELXT: C22 O CELL 0.02510 7.0900 7.0900 29.0700 90.000 90.000 90.000 ZERR 4.000 0.0020 0.0019 0.0033 0.000 0.000 0.000 LATT -1 SYMM -Y+1/2,X+1/2,Z+3/4 SYMM Y+1/2,-X+1/2,Z+1/4 SYMM X+1/2,-Y+1/2,-Z+1/4 SYMM -X+1/2,Y+1/2,-Z+3/4 SYMM -X,-Y,Z+1/2 SYMM Y,X,-Z SYMM -Y,-X,-Z+1/2 SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0 0 0.76 12.011 SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0 0 0.71 14.007 SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0 0 0.66 15.999 SFAC Zn 1.665 60.120 0.600 0.360 1.776 2.769 2.018 15.492 0 0 0 0 1.22 65.39 SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0 0 0.31 1.008 UNIT 48 24 16 4 64 L.S. 1000 ACTA RIGU 0.004 SIMU 0.01 BOND LIST 4 FMAP 2 PLAN 20 SADI 0.0001 C1 C2 C2 C3 C3 C4 WGHT 0.165500 0.631900 EXTI 9763.611328 FVAR 4.81102 ZN1 4 0.630921 0.369079 0.250000 10.50000 0.05611 0.05611 = 0.01805 -0.00265 -0.00265 0.00018 N1 2 0.855577 0.512676 0.221604 11.00000 0.04622 0.04599 = 0.03444 0.00528 0.00677 0.02923 AFIX 23 H1A 5 0.908675 0.443736 0.199538 11.00000 -1.20000 H1B 5 0.816326 0.620774 0.209333 11.00000 -1.20000 AFIX 0 N2 2 0.610621 0.589593 0.296408 11.00000 0.04101 0.06217 = 0.02583 -0.00887 0.00042 -0.00045 N3 2 0.529447 0.728081 0.358535 11.00000 0.05403 0.06901 = 0.02393 -0.00767 0.00657 0.00525 AFIX 43 H5 5 0.463018 0.760067 0.382026 11.00000 -1.20000 AFIX 0 C4 1 0.749259 0.704568 0.308489 11.00000 0.05266 0.06515 = 0.02753 -0.01405 0.00395 -0.00745 O1 3 1.142795 0.362706 0.313411 11.00000 0.06115 0.10368 = 0.03636 0.02390 -0.00934 -0.00221 C6 1 0.481345 0.611053 0.327004 11.00000 0.05054 0.06998 = 0.02699 -0.00659 0.00728 0.00100 AFIX 43 H6 5 0.365965 0.548719 0.326338 11.00000 -1.20000 AFIX 0 C1 1 1.001732 0.384906 0.289816 11.00000 0.04843 0.07161 = 0.03275 0.01999 0.00820 0.00768 O2 3 0.862428 0.279744 0.291361 11.00000 0.05558 0.07002 = 0.03755 0.02356 0.00543 0.00636 C5 1 0.706557 0.792834 0.347852 11.00000 0.05557 0.06168 = 0.02394 -0.01094 0.00623 0.00247 AFIX 43 H4 5 0.780021 0.878367 0.364200 11.00000 -1.20000 AFIX 0 C2 1 0.986361 0.548215 0.256745 11.00000 0.04581 0.06178 = 0.03195 0.00934 0.01762 0.00797 AFIX 13 H2 5 1.110257 0.568346 0.242628 11.00000 -1.20000 AFIX 0 C3 1 0.933216 0.724346 0.282838 11.00000 0.05395 0.07031 = 0.03864 -0.00943 0.00660 -0.00615 AFIX 23 H3A 5 1.032618 0.754074 0.304589 11.00000 -1.20000 H3B 5 0.923333 0.828685 0.261390 11.00000 -1.20000 AFIX 0 HKLF 4 REM znhis_rt_spot11_mpass_mov03a_a.res in P4(1)2(1)2 REM wR2 = 0.4190, GooF = S = 1.191, Restrained GooF = 1.134 for all data REM R1 = 0.1654 for 1058 Fo > 4sig(Fo) and 0.1885 for all 1352 data REM 106 parameters refined using 174 restraints END WGHT 0.1650 0.7000 REM Highest difference peak 0.220, deepest hole -0.205, 1-sigma level 0.052 Q1 1 0.7088 0.2912 0.2500 10.50000 0.05 0.22 Q2 1 0.7051 0.4519 0.2568 11.00000 0.05 0.21 Q3 1 0.5626 0.2822 0.2556 11.00000 0.05 0.20 Q4 1 0.6276 0.8517 0.3352 11.00000 0.05 0.20 Q5 1 0.5611 0.4437 0.2572 11.00000 0.05 0.17 Q6 1 0.6585 0.6197 0.3147 11.00000 0.05 0.17 Q7 1 0.4593 0.6197 0.3511 11.00000 0.05 0.14 Q8 1 1.0860 0.4346 0.3225 11.00000 0.05 0.13 Q9 1 1.1936 0.4216 0.3016 11.00000 0.05 0.13 Q10 1 1.1020 0.4582 0.3029 11.00000 0.05 0.13 Q11 1 0.9143 0.5357 0.1926 11.00000 0.05 0.13 Q12 1 0.7965 0.5093 0.1900 11.00000 0.05 0.12 Q13 1 0.7776 0.7137 0.1923 11.00000 0.05 0.12 Q14 1 0.4208 0.5437 0.3379 11.00000 0.05 0.12 Q15 1 0.4207 0.6746 0.3360 11.00000 0.05 0.12 Q16 1 0.5978 0.6597 0.3418 11.00000 0.05 0.12 Q17 1 0.6200 0.9017 0.3687 11.00000 0.05 0.12 Q18 1 0.8526 0.8542 0.3340 11.00000 0.05 0.12 Q19 1 0.8200 0.8840 0.3498 11.00000 0.05 0.11 Q20 1 0.8543 0.8890 0.3581 11.00000 0.05 0.11 ; _shelx_res_checksum 448 _shelx_hkl_file ; 0 0 4 5227.14 991.97 0 0 -4 4878.14 925.98 0 0 8 5197.01 988.16 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7 0 -18 49.40 37.58 7 0 19 43.99 30.70 -7 0 19 47.66 45.58 -7 0 -19 64.01 34.01 7 0 -19 4.10 31.92 7 0 20 38.17 27.68 -7 0 20 14.42 46.15 -7 0 -20 13.80 32.33 7 0 21 43.88 28.48 -7 0 21 33.93 51.62 -7 0 -21 86.89 38.66 7 0 22 29.09 28.14 -7 0 22 23.13 53.56 -7 0 -22 46.21 31.12 7 -1 0 66.30 42.45 -7 1 1 5.12 53.27 7 -1 -1 39.53 45.89 -7 1 2 96.12 70.17 7 -1 -2 20.34 40.63 -7 1 3 60.38 55.62 7 -1 -3 30.70 30.19 -7 1 4 37.28 47.12 7 -1 -4 38.41 35.41 -7 1 5 89.79 49.23 7 -1 -5 24.05 30.68 -7 1 6 -0.75 45.56 7 -1 -6 20.51 29.16 -7 1 7 49.51 46.81 7 -1 -7 81.14 29.25 -7 1 8 11.36 46.34 7 1 -8 110.29 77.57 7 -1 -8 10.25 29.24 -7 1 9 178.15 56.49 7 1 -9 48.69 75.37 -7 -1 9 27.14 72.80 7 -1 -9 165.62 46.18 -7 1 10 121.74 51.19 7 1 -10 230.98 104.31 -7 -1 10 45.89 76.65 -7 1 11 142.30 57.47 7 1 -11 110.81 83.22 -7 -1 11 105.64 85.32 -7 1 12 158.79 59.27 7 1 -12 102.23 70.99 -7 -1 12 139.27 80.48 -7 -1 13 29.03 64.52 7 -1 -13 49.07 42.01 7 -1 14 27.41 18.62 7 1 -14 21.65 47.85 -7 -1 14 70.47 57.00 7 -1 -14 8.79 42.15 -7 1 15 49.75 43.61 7 -1 15 62.33 21.51 7 1 -15 79.27 48.92 -7 -1 15 21.29 51.35 -7 1 -15 29.87 29.94 7 -1 -15 41.39 49.56 -7 1 16 -8.24 51.30 7 -1 16 74.66 23.29 7 1 -16 3.47 45.69 -7 -1 16 24.86 54.95 -7 1 -16 68.71 36.41 7 -1 -16 3.67 32.87 -7 1 17 46.70 55.33 7 -1 17 26.73 16.75 7 1 -17 -29.55 47.99 -7 -1 17 55.33 59.12 -7 1 -17 47.91 27.83 7 -1 -17 59.44 31.36 -7 1 18 -7.02 54.03 7 -1 18 20.07 17.85 7 1 -18 -19.66 45.24 -7 -1 18 4.94 59.51 -7 1 -18 20.48 26.10 7 -1 -18 16.70 30.43 -7 1 19 -18.72 59.98 7 -1 19 55.24 21.18 7 1 -19 13.83 41.39 -7 -1 19 14.74 59.65 -7 1 -19 19.89 22.00 7 -1 -19 8.65 33.65 -7 1 20 -0.37 37.85 7 -1 20 34.74 20.73 7 1 -20 -11.92 40.15 -7 -1 20 1.63 50.49 -7 1 -20 55.48 28.29 7 -1 -20 62.68 47.56 -7 1 21 -11.46 36.76 7 -1 21 28.76 20.99 7 1 -21 -16.75 38.91 -7 -1 21 33.49 53.60 -7 1 -21 79.22 31.84 7 -1 -21 68.26 39.10 -7 2 0 3.58 29.33 -7 2 1 18.96 32.68 7 -2 1 26.71 17.07 -7 2 -1 20.69 35.90 7 -2 2 53.76 22.56 7 -2 -2 4.26 31.54 7 -2 3 32.33 21.88 -7 2 -3 72.96 30.86 7 -2 -3 45.04 26.67 7 -2 4 22.46 29.55 7 -2 -4 92.71 31.57 -7 2 6 51.19 32.11 7 -2 -6 67.96 27.63 -7 2 7 40.14 31.08 7 -2 -7 77.45 28.35 -7 2 8 94.10 36.53 7 -2 -8 76.61 28.82 -7 2 9 100.20 46.91 7 -2 -9 135.72 38.44 -7 2 10 80.57 38.95 7 -2 10 68.72 18.21 7 -2 -10 49.15 28.89 -7 2 11 52.10 38.76 7 -2 11 62.36 15.72 7 2 -11 6.79 61.90 -7 2 -11 89.14 26.38 7 -2 -11 73.40 33.03 -7 2 12 84.98 41.71 7 -2 12 93.47 20.94 7 2 -12 60.47 65.77 -7 2 -12 152.72 36.33 7 -2 -12 116.22 39.03 -7 2 13 36.26 36.46 7 -2 13 62.95 16.15 7 2 -13 14.66 58.90 -7 -2 13 42.93 61.23 -7 2 -13 83.02 26.60 7 -2 -13 63.23 34.27 -7 2 14 58.82 38.39 7 -2 14 26.97 13.25 7 2 -14 34.73 72.42 -7 -2 14 10.36 58.73 -7 2 -14 42.94 21.29 7 -2 -14 51.07 33.71 -7 2 15 53.22 40.34 7 -2 15 96.98 23.49 7 2 -15 54.14 71.31 -7 -2 15 26.29 55.24 -7 2 -15 65.25 27.67 7 -2 -15 48.35 33.66 -7 2 16 66.18 41.66 7 -2 16 60.50 19.58 7 2 -16 23.88 80.64 -7 -2 16 59.43 65.77 -7 2 -16 84.81 32.31 7 -2 -16 32.36 30.20 -7 2 17 80.59 44.39 7 -2 17 40.18 18.56 7 2 -17 83.02 70.48 -7 -2 17 18.58 61.14 -7 2 -17 56.49 35.79 7 -2 -17 10.85 31.60 -7 2 18 37.30 39.55 -7 -2 18 61.87 61.60 -7 2 -18 32.90 28.17 7 -2 -18 52.54 35.15 -7 2 19 0.34 42.99 7 2 -19 40.15 42.85 -7 -2 19 13.18 59.09 -7 2 -19 63.50 30.57 7 -2 -19 106.34 45.51 -7 2 20 14.75 43.37 7 2 -20 13.76 43.04 -7 2 -20 93.50 28.89 -7 3 0 71.69 20.70 7 -3 0 71.21 19.20 -7 3 1 128.45 29.59 7 -3 1 79.35 18.97 -7 3 -1 61.01 20.64 7 -3 -1 76.10 25.13 -7 3 2 41.64 18.40 7 -3 2 30.92 10.38 -7 3 -2 53.38 18.83 -7 3 3 71.70 21.69 7 -3 3 56.08 13.39 -7 3 4 41.83 19.24 7 -3 4 43.12 11.88 -7 3 -4 1.03 7.33 -7 3 5 73.64 23.99 -7 3 -5 5.01 4.58 -7 3 6 133.47 32.98 -7 3 7 73.29 25.86 -7 3 8 130.53 34.12 7 -3 -8 169.42 40.60 -7 3 9 89.01 28.63 7 -3 9 45.62 13.44 -7 3 -9 45.53 13.53 -7 3 10 41.12 24.83 7 -3 10 83.44 21.73 -7 3 -10 41.21 12.54 7 -3 -10 187.83 45.89 -7 3 11 27.46 22.64 -7 3 -11 22.61 11.83 7 -3 -11 125.25 38.25 -7 3 12 68.45 27.27 -7 3 -12 42.67 15.86 -7 3 13 114.81 32.98 -7 3 -13 43.15 17.13 -7 3 14 61.77 27.78 7 -3 14 77.88 23.16 -7 3 -14 38.11 17.80 7 -3 -14 83.65 32.28 -7 3 15 49.81 26.18 7 -3 15 53.62 22.24 7 3 -15 34.33 49.51 -7 3 -15 19.39 20.08 7 -3 -15 92.38 35.93 -7 3 16 29.32 27.25 7 -3 16 28.11 19.07 7 3 -16 39.77 51.91 -7 -3 16 41.02 48.72 -7 3 -16 22.40 21.53 7 -3 -16 70.12 34.42 -7 3 17 35.04 28.22 7 -3 17 30.38 20.24 7 3 -17 0.61 50.03 -7 -3 17 53.49 52.57 7 -3 -17 87.81 38.52 -7 3 18 48.78 31.03 7 -3 18 42.01 23.48 7 3 -18 -13.67 68.39 -7 -3 18 -9.28 61.01 7 -3 -18 50.42 38.20 -7 4 0 34.96 24.14 7 -4 0 45.59 20.58 -7 4 1 83.92 28.71 -7 4 -1 59.27 28.65 7 -4 -1 101.74 29.36 -7 4 2 52.84 23.43 -7 4 -2 35.15 24.67 7 -4 -2 133.88 33.09 -7 4 3 52.46 24.21 7 -4 -3 58.95 22.37 -7 4 4 45.61 29.14 7 -4 -4 23.35 18.18 -7 4 5 107.76 33.47 7 -4 -5 35.04 20.40 -7 4 6 106.91 35.90 7 -4 -6 69.85 24.35 -7 4 7 74.99 33.44 7 -4 -7 31.54 20.54 -7 4 8 50.83 29.25 7 -4 -8 30.06 22.45 -7 4 9 189.57 51.22 7 -4 -9 61.93 26.54 -7 4 10 181.32 50.26 7 -4 -10 108.22 32.74 -7 4 11 63.92 39.88 -7 4 -11 22.81 26.11 7 -4 -11 79.32 28.27 -7 4 12 119.95 46.37 -7 4 -12 46.31 29.09 7 -4 -12 28.76 26.86 -7 4 13 57.36 36.96 7 -4 13 -2.77 24.19 -7 4 -13 27.57 26.60 7 -4 -13 80.64 31.16 -7 4 14 107.84 40.41 7 -4 14 16.86 27.24 -7 4 -14 -33.44 25.75 7 -4 -14 70.63 30.87 -7 5 3 41.42 29.22 -7 5 4 45.85 31.32 7 -5 -4 47.56 26.45 -7 5 5 86.71 33.27 7 -5 -5 77.91 30.57 -7 5 6 43.28 30.76 7 -5 -6 33.14 33.60 -7 5 7 32.30 32.43 7 -5 -7 80.41 36.95 8 0 -4 17.99 38.23 8 0 -5 -14.43 37.36 -8 0 6 3.87 41.42 8 0 -6 35.57 53.67 -8 0 7 -2.70 40.53 8 0 -7 67.44 58.44 -8 0 8 -0.77 44.07 8 0 -8 50.70 51.34 -8 0 9 60.57 46.39 8 0 -9 27.59 38.30 -8 0 10 -4.55 49.26 8 0 -10 25.64 38.55 -8 0 11 31.28 37.50 8 0 -11 26.46 35.71 -8 0 12 21.65 43.78 8 0 -12 3.07 38.12 -8 0 13 54.38 46.89 8 0 -13 -1.21 33.55 -8 0 14 -25.49 55.03 8 0 -14 42.94 35.15 -8 0 15 12.70 43.59 8 0 -15 -10.68 32.58 8 -1 0 -7.10 28.55 8 -1 -1 21.05 30.97 -8 1 2 48.15 37.66 8 -1 -2 11.25 35.60 -8 1 3 83.36 47.02 8 -1 -3 39.09 38.14 -8 1 4 23.76 41.99 8 -1 -4 11.22 31.65 8 -1 -5 38.26 30.32 -8 1 6 -0.04 37.14 8 -1 -6 4.53 30.01 -8 1 7 32.35 38.69 8 -1 -7 42.37 28.68 -8 1 8 15.31 32.81 8 1 -8 40.88 45.81 8 -1 -8 7.70 27.21 -8 1 9 16.21 36.22 8 1 -9 15.08 45.02 -8 -1 9 37.01 41.25 8 -1 -9 10.18 21.86 -8 1 10 34.33 35.38 8 1 -10 32.54 55.62 -8 -1 10 -6.30 43.24 8 -1 -10 28.17 26.25 -8 1 11 37.63 31.39 8 1 -11 18.70 53.24 -8 -1 11 -3.20 46.20 8 -1 -11 38.91 26.98 -8 1 12 36.63 39.87 8 1 -12 60.08 60.25 -8 -1 12 0.53 51.29 8 -1 -12 41.61 28.52 -8 1 13 -18.09 38.33 8 1 -13 -20.61 54.86 -8 -1 13 24.29 50.38 -8 1 14 49.80 43.56 -8 -1 14 20.92 48.99 -8 2 0 4.31 28.75 8 -2 0 45.53 21.72 -8 2 -1 -7.64 31.58 8 -2 -1 17.45 16.64 -8 2 2 4.86 26.91 8 -2 2 69.69 29.14 -8 2 -2 -1.85 25.95 8 -2 -2 99.53 28.02 -8 2 3 38.71 24.48 8 -2 3 36.41 24.95 -8 2 4 49.13 29.62 -8 2 5 16.02 29.68 8 -2 -6 25.13 35.66 8 -2 -7 30.55 30.20 -8 2 8 21.43 31.92 8 -2 -8 12.89 22.34 -8 2 9 42.74 41.52 8 -2 -9 11.59 22.92 -8 2 10 -1.73 31.70 8 -2 -10 37.85 28.08 -8 2 11 25.51 27.10 8 -2 -11 32.55 31.68 -8 2 12 -5.72 28.78 8 2 -12 -16.78 46.67 8 -2 -12 37.12 30.55 -8 2 13 27.54 36.76 -8 3 1 12.37 20.51 -8 3 -1 25.24 15.07 8 -3 -1 26.21 15.62 -8 3 -2 28.73 15.05 8 -3 -2 9.04 13.32 8 -3 -3 2.39 13.75 8 -3 -4 19.81 14.14 8 -3 -5 14.41 14.38 8 -3 -6 20.62 15.73 8 -3 -7 13.28 17.36 8 -3 -8 18.23 18.15 8 -3 -9 42.20 27.71 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 6778 _publcif_funding_html ; ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-y+1/2, x+1/2, z+3/4' 'y+1/2, -x+1/2, z+1/4' 'x+1/2, -y+1/2, -z+1/4' '-x+1/2, y+1/2, -z+3/4' '-x, -y, z+1/2' 'y, x, -z' '-y, -x, -z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.6309(8) 0.3691(8) 0.250000 0.0434(18) Uani 1 2 d S T P . . N1 N 0.856(2) 0.513(2) 0.2216(4) 0.042(3) Uani 1 1 d . U . . . H1A H 0.908675 0.443736 0.199538 0.051 Uiso 1 1 calc R U . . . H1B H 0.816326 0.620774 0.209333 0.051 Uiso 1 1 calc R U . . . N2 N 0.611(2) 0.590(2) 0.2964(4) 0.043(3) Uani 1 1 d . U . . . N3 N 0.529(2) 0.728(3) 0.3585(4) 0.049(3) Uani 1 1 d . U . . . H5 H 0.463018 0.760067 0.382026 0.059 Uiso 1 1 calc R U . . . C4 C 0.7493(6) 0.705(3) 0.3085(2) 0.048(3) Uani 1 1 d D U . . . O1 O 1.143(3) 0.363(3) 0.3134(4) 0.067(4) Uani 1 1 d . U . . . C6 C 0.481(3) 0.611(3) 0.3270(4) 0.049(3) Uani 1 1 d . U . . . H6 H 0.365965 0.548719 0.326338 0.059 Uiso 1 1 calc R U . . . C1 C 1.002(2) 0.3849(7) 0.28982(19) 0.051(3) Uani 1 1 d D U . . . O2 O 0.862(2) 0.280(2) 0.2914(4) 0.054(3) Uani 1 1 d . U . . . C5 C 0.707(3) 0.793(3) 0.3479(4) 0.047(3) Uani 1 1 d . U . . . H4 H 0.780021 0.878367 0.364200 0.056 Uiso 1 1 calc R U . . . C2 C 0.9864(15) 0.5482(4) 0.2567(2) 0.047(3) Uani 1 1 d D U . . . H2 H 1.110257 0.568346 0.242628 0.056 Uiso 1 1 calc R U . . . C3 C 0.9332(5) 0.7243(7) 0.28284(15) 0.054(3) Uani 1 1 d D U . . . H3A H 1.032618 0.754074 0.304589 0.065 Uiso 1 1 calc R U . . . H3B H 0.923333 0.828685 0.261390 0.065 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.056(3) 0.056(3) 0.018(2) -0.0026(18) -0.0026(18) 0.000(4) N1 0.046(7) 0.046(7) 0.034(5) 0.005(4) 0.007(5) 0.029(6) N2 0.041(6) 0.062(7) 0.026(4) -0.009(4) 0.000(4) 0.000(5) N3 0.054(7) 0.069(8) 0.024(4) -0.008(5) 0.007(5) 0.005(6) C4 0.053(6) 0.065(7) 0.028(5) -0.014(5) 0.004(4) -0.007(5) O1 0.061(8) 0.104(12) 0.036(6) 0.024(7) -0.009(6) -0.002(9) C6 0.051(7) 0.070(8) 0.027(5) -0.007(5) 0.007(5) 0.001(6) C1 0.048(6) 0.072(7) 0.033(5) 0.020(6) 0.008(5) 0.008(6) O2 0.056(6) 0.070(8) 0.038(5) 0.024(5) 0.005(5) 0.006(6) C5 0.056(7) 0.062(7) 0.024(5) -0.011(5) 0.006(5) 0.002(6) C2 0.046(6) 0.062(7) 0.032(5) 0.009(5) 0.018(4) 0.008(5) C3 0.054(7) 0.070(7) 0.039(6) -0.009(6) 0.007(5) -0.006(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.0000 0.0000 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Zn1 N1 157.3(9) 8_665 . ? N1 Zn1 N2 86.7(6) 8_665 8_665 ? N1 Zn1 N2 106.7(5) . 8_665 ? N1 Zn1 N2 106.7(5) 8_665 . ? N1 Zn1 N2 86.7(6) . . ? N2 Zn1 N2 108.6(9) 8_665 . ? N1 Zn1 O2 85.7(6) 8_665 . ? N1 Zn1 O2 77.2(6) . . ? N2 Zn1 O2 166.0(7) 8_665 . ? N2 Zn1 O2 84.9(6) . . ? N1 Zn1 O2 77.2(6) 8_665 8_665 ? N1 Zn1 O2 85.7(6) . 8_665 ? N2 Zn1 O2 84.9(6) 8_665 8_665 ? N2 Zn1 O2 166.0(7) . 8_665 ? O2 Zn1 O2 82.0(10) . 8_665 ? C2 N1 Zn1 107.9(7) . . ? C6 N2 C4 105.8(12) . . ? C6 N2 Zn1 126.1(13) . . ? C4 N2 Zn1 125.9(10) . . ? C6 N3 C5 107.3(14) . . ? N2 C4 C5 110.3(11) . . ? N2 C4 C3 124.6(10) . . ? C5 C4 C3 125.1(12) . . ? N3 C6 N2 112.4(18) . . ? O1 C1 O2 123.7(11) . . ? O1 C1 C2 121.0(13) . . ? O2 C1 C2 115.3(12) . . ? C1 O2 Zn1 114.5(10) . . ? C4 C5 N3 104.1(14) . . ? N1 C2 C3 110.5(8) . . ? N1 C2 C1 112.0(9) . . ? C3 C2 C1 109.4(5) . . ? C4 C3 C2 112.8(8) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 N1 2.063(16) 8_665 ? Zn1 N1 2.063(16) . ? Zn1 N2 2.070(15) 8_665 ? Zn1 N2 2.070(15) . ? Zn1 O2 2.131(17) . ? Zn1 O2 2.131(17) 8_665 ? N1 C2 1.402(17) . ? N2 C6 1.29(2) . ? N2 C4 1.324(18) . ? N3 C6 1.28(2) . ? N3 C5 1.37(2) . ? C4 C5 1.339(18) . ? C4 C3 1.509(4) . ? O1 C1 1.22(2) . ? C1 O2 1.24(2) . ? C1 C2 1.509(4) . ? C2 C3 1.509(4) . ? loop_ _publcif_info_cif.paper_type ?