#------------------------------------------------------------------------------ #$Date: 2021-10-01 01:16:56 +0300 (Fri, 01 Oct 2021) $ #$Revision: 269405 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/47/1564772.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1564772 loop_ _publ_author_name 'Turner, Gemma F.' 'McKellar, Scott C.' 'Allan, David R.' 'Cheetham, Anthony K.' 'Henke, Sebastian' 'Moggach, Stephen A.' _publ_section_title ; Guest-mediated phase transitions in a flexible pillared-layered metal--organic framework under high-pressure ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D1SC03108B _journal_year 2021 _chemical_formula_moiety '(C22 H26 N2 O8 Zn2)n 7.8 (C2 O H6)' _chemical_formula_sum 'C37.6 H72.8 N2 O15.8 Zn2' _chemical_formula_weight 936.56 _space_group_IT_number 123 _space_group_name_Hall '-P 4 2' _space_group_name_H-M_alt 'P 4/m m m' _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-P 4 2' _symmetry_space_group_name_H-M 'P 4/m m m' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary other _audit_creation_date 2021-05-26 _audit_creation_method CRYSTALS_ver_14.61_build_6999 _audit_update_record ; 2021-06-03 deposited with the CCDC. 2021-09-29 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 10.9805(16) _cell_length_b 10.9805(16) _cell_length_c 9.7220(19) _cell_measurement_reflns_used 3660 _cell_measurement_temperature 298 _cell_measurement_theta_max 25 _cell_measurement_theta_min 3 _cell_volume 1172.2(3) _computing_cell_refinement 'Apex2 (Bruker AXS, 2006)' _computing_data_collection 'Apex2 (Bruker AXS, 2006)' _computing_data_reduction 'Apex2 (Bruker AXS, 2006)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_solution 'Superflip (Palatinus & Chapuis, 2007)' _diffrn_ambient_pressure 310000 _diffrn_ambient_temperature 298 _diffrn_measured_fraction_theta_full 0.581 _diffrn_measured_fraction_theta_max 0.581 _diffrn_measurement_device Area _diffrn_measurement_device_type 'Bruker Kappa Apex2' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.048 _diffrn_reflns_av_unetI/netI 0.064 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 4042 _diffrn_reflns_theta_full 25.031 _diffrn_reflns_theta_max 25.031 _diffrn_reflns_theta_min 2.798 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.09 _exptl_absorpt_correction_T_max 0.95 _exptl_absorpt_correction_T_min 0.82 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Siemens, 1996)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.329 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 498.8 _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.050 _platon_squeeze_details ; see text for details ; _refine_diff_density_max 1.89 _refine_diff_density_min -1.17 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.0161 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 31 _refine_ls_number_reflns 379 _refine_ls_number_restraints 78 _refine_ls_R_factor_all 0.0976 _refine_ls_R_factor_gt 0.0762 _refine_ls_shift/su_max 0.0091720 _refine_ls_shift/su_mean 0.0003097 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.00P)^2^ +23.55P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.2024 _refine_ls_wR_factor_gt 0.1709 _refine_ls_wR_factor_ref 0.1895 _reflns_limit_h_max 5 _reflns_limit_h_min 0 _reflns_limit_k_max 11 _reflns_limit_k_min 0 _reflns_limit_l_max 11 _reflns_limit_l_min 0 _reflns_number_gt 333 _reflns_number_total 386 _reflns_threshold_expression I>2.0\s(I) _oxford_diffrn_Wilson_B_factor 0.24 _oxford_diffrn_Wilson_scale 37.55 _oxford_refine_ls_r_factor_ref 0.0938 _oxford_refine_ls_scale 0.2422(9) _oxford_reflns_number_all 386 _iucr_refine_instructions_details ; # # Punched on 25/05/21 at 17:18:21 # #LIST 12 BLOCK CONT SCALE CONT ZN ( 1 ,X'S,U'S) UNTIL C ( 3 ) CONT O ( 1 ,X'S,U'S) RIDE C ( 3,X'S) H ( 32,X'S) RIDE C ( 4,X'S) H ( 13,X'S) H ( 51,X'S) H ( 52,X'S) RIDE C ( 5,X'S) END # # Punched on 25/05/21 at 17:18:21 # #LIST 16 DIST 1.501,.01= C(1) TO C(2) DIST 1.247,.01= C(1) TO O(1) DIST 1.368,.01= C(2) TO C(3) DIST 1.383,.01= C(3) TO C(3,5) DIST 1.555,.01= C(4) TO C(4,-8) DIST 1.472,.01= C(4) TO N(1) DIST 1.530,.01= C(5) TO C(5,-7,1,1) DIST 1.442,.01= C(5) TO N(1) REM HREST START (DO NOT REMOVE THIS LINE) REM HREST END (DO NOT REMOVE THIS LINE) REM DELU START (DO NOT REMOVE THIS LINE) VIBR .0, 0.00200 = C(1) TO O(1,-3,1,0,0,1) VIBR .0, 0.00200 = C(1) TO C(2) VIBR .0, 0.00200 = C(1) TO O(1) VIBR .0, 0.00500 = C(2) TO O(1,-3,1,0,0,1) VIBR .0, 0.00500 = O(1) TO O(1,-3,1,0,0,1) VIBR .0, 0.00500 = O(1) TO C(2) VIBR .0, 0.00200 = C(2) TO C(3,-3,1,0,0,1) VIBR .0, 0.00200 = C(2) TO C(3) VIBR .0, 0.00500 = C(3,-3,1,0,0,1) TO C(1) VIBR .0, 0.00500 = C(3) TO C(1) VIBR .0, 0.00500 = C(3) TO C(3,-3,1,0,0,1) VIBR .0, 0.00200 = C(3) TO C(3,3,1,0,1) VIBR .0, 0.00500 = C(2) TO C(3,3,1,0,1) VIBR .0, 0.00200 = C(4) TO C(4,-3) VIBR .0, 0.00200 = C(4) TO N(1) VIBR .0, 0.00500 = N(1) TO C(4,-3) VIBR .0, 0.00200 = C(5) TO C(5,-3) VIBR .0, 0.00200 = C(5) TO N(1) VIBR .0, 0.00500 = N(1) TO C(5,-3) VIBR .0, 0.00500 = C(4,2,1,1) TO C(4,4,1,0,1) VIBR .0, 0.00500 = C(4,3,1,1,1) TO C(4,4,1,0,1) VIBR .0, 0.00500 = C(4,3,1,1,1) TO C(4,2,1,1) VIBR .0, 0.00500 = C(4) TO C(4,4,1,0,1) VIBR .0, 0.00500 = C(4) TO C(4,2,1,1) VIBR .0, 0.00500 = C(4) TO C(4,3,1,1,1) VIBR .0, 0.00500 = C(5) TO C(4,4,1,0,1) VIBR .0, 0.00500 = C(5) TO C(4,2,1,1) VIBR .0, 0.00500 = C(5) TO C(4,3,1,1,1) VIBR .0, 0.00500 = C(5) TO C(4) VIBR .0, 0.00500 = C(5,2,1,1) TO C(4,4,1,0,1) VIBR .0, 0.00500 = C(5,2,1,1) TO C(4,2,1,1) VIBR .0, 0.00500 = C(5,2,1,1) TO C(4,3,1,1,1) VIBR .0, 0.00500 = C(5,2,1,1) TO C(4) VIBR .0, 0.00500 = C(5,2,1,1) TO C(5) VIBR .0, 0.00500 = C(5,3,1,1,1) TO C(4,4,1,0,1) VIBR .0, 0.00500 = C(5,3,1,1,1) TO C(4,2,1,1) VIBR .0, 0.00500 = C(5,3,1,1,1) TO C(4,3,1,1,1) VIBR .0, 0.00500 = C(5,3,1,1,1) TO C(4) VIBR .0, 0.00500 = C(5,3,1,1,1) TO C(5) VIBR .0, 0.00500 = C(5,3,1,1,1) TO C(5,2,1,1) VIBR .0, 0.00500 = C(5,4,1,0,1) TO C(4,4,1,0,1) VIBR .0, 0.00500 = C(5,4,1,0,1) TO C(4,2,1,1) VIBR .0, 0.00500 = C(5,4,1,0,1) TO C(4,3,1,1,1) VIBR .0, 0.00500 = C(5,4,1,0,1) TO C(4) VIBR .0, 0.00500 = C(5,4,1,0,1) TO C(5) VIBR .0, 0.00500 = C(5,4,1,0,1) TO C(5,2,1,1) VIBR .0, 0.00500 = C(5,4,1,0,1) TO C(5,3,1,1,1) REM DELU END (DO NOT REMOVE THIS LINE) REM THERMSIM START (DO NOT REMOVE THIS LINE) U(IJ) .0, 0.04000 = C(1) TO O(1,-3,1,0,0,1) U(IJ) .0, 0.04000 = C(1) TO C(2) U(IJ) .0, 0.04000 = C(1) TO O(1) U(IJ) .0, 0.04000 = C(2) TO C(3,-3,1,0,0,1) U(IJ) .0, 0.04000 = C(2) TO C(3) U(IJ) .0, 0.04000 = C(3) TO C(3,3,1,0,1) U(IJ) .0, 0.04000 = C(4) TO C(4,-3) U(IJ) .0, 0.04000 = C(4) TO N(1) U(IJ) .0, 0.04000 = C(5) TO C(5,-3) U(IJ) .0, 0.04000 = C(5) TO N(1) REM THERMSIM END (DO NOT REMOVE THIS LINE) END ; _cod_data_source_file d1sc03108b2.cif _cod_data_source_block 1_EtOH_031GPa _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_crystal_density_meas' value 'not measured' was changed to '?' -- the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_original_cell_volume 1172.2(4) _cod_original_sg_symbol_H-M 'P 4/m m m ' _cod_original_formula_sum 'C37.6 H72.8 O15.8 N2 Zn2' _cod_database_code 1564772 _platon_squeeze_void_probe_radius 1.20 _oxford_refine_reflns_threshold_expression_ref I>-10.0\s(I) _iucr_refine_reflections_details ; # Data was input as F-squared # punching LIST 6 as LIST 6 with all keys set # NBGNXT= 36 #LIST 6 READ NCOEF= 8 TYPE=FIX, F'S = FSQ UNIT=DATA, CHECK=NO L30=NO ARCH=NO STORE NCOEF= 6 OUTPUT INDICES /FO/ SIGMA(/FO/) RATIO/JCODE CORRECTIONS SERIAL CONT INPUT H K L /FO/ SIGMA(/FO/) JCODE CONT CORRECTIONS SERIAL FOR (I4,I4,I4,F10.2,F8.2,F4.0,F7.4,F7.0) END 3 1 0 0.72 0.21 0. 1.0000 0. 3 1 0 0.75 0.17 0. 1.0000 0. -3 -1 0 0.60 0.20 0. 1.0000 0. -3 -1 0 0.38 0.27 0. 1.0000 0. 3 0 0 1000.00 38.64 0. 1.0000 0. -3 0 0 974.06 38.65 0. 1.0000 0. 3 0 0 953.80 38.64 0. 1.0000 0. -3 0 0 993.92 38.63 0. 1.0000 0. 3 0 0 968.52 38.62 0. 1.0000 0. -3 0 0 974.17 38.65 0. 1.0000 0. -4 -2 0 -0.62 0.26 0. 1.0000 0. -4 -1 0 83.69 3.39 0. 1.0000 0. 4 1 0 81.68 3.33 0. 1.0000 0. 4 1 0 77.80 3.33 0. 1.0000 0. -4 -1 0 83.76 3.34 0. 1.0000 0. 4 0 0 402.80 15.37 0. 1.0000 0. -4 0 0 390.53 15.41 0. 1.0000 0. -4 0 0 382.89 15.37 0. 1.0000 0. 4 0 0 377.32 15.39 0. 1.0000 0. -4 0 0 395.32 15.37 0. 1.0000 0. 4 0 0 385.54 15.35 0. 1.0000 0. 4 0 0 376.48 15.37 0. 1.0000 0. -4 1 0 85.06 3.42 0. 1.0000 0. 4 -1 0 83.99 3.39 0. 1.0000 0. -4 1 0 80.26 3.45 0. 1.0000 0. 4 -1 0 85.10 3.46 0. 1.0000 0. 5 2 0 253.48 10.21 0. 1.0000 0. -5 -2 0 257.15 10.29 0. 1.0000 0. 5 1 0 286.89 11.48 0. 1.0000 0. 5 1 0 277.35 11.49 0. 1.0000 0. -5 -1 0 298.43 11.50 0. 1.0000 0. -5 -1 0 289.63 11.55 0. 1.0000 0. 5 0 0 579.55 23.57 0. 1.0000 0. -5 0 0 613.96 23.58 0. 1.0000 0. -5 0 0 594.23 23.58 0. 1.0000 0. 5 0 0 589.96 23.57 0. 1.0000 0. -5 0 0 569.52 23.61 0. 1.0000 0. 5 0 0 587.79 23.61 0. 1.0000 0. 5 0 0 627.42 23.56 0. 1.0000 0. -5 1 0 285.80 11.46 0. 1.0000 0. -5 1 0 296.11 11.51 0. 1.0000 0. 5 -1 0 294.60 11.43 0. 1.0000 0. 5 -1 0 272.01 11.50 0. 1.0000 0. -5 2 0 258.50 10.36 0. 1.0000 0. -6 -2 0 59.24 2.64 0. 1.0000 0. 6 2 0 56.26 2.50 0. 1.0000 0. 6 1 0 90.42 3.65 0. 1.0000 0. -6 -1 0 89.88 3.73 0. 1.0000 0. -6 -1 0 84.56 3.66 0. 1.0000 0. 6 1 0 84.31 3.70 0. 1.0000 0. 6 1 0 86.67 3.64 0. 1.0000 0. -6 -1 0 90.36 3.66 0. 1.0000 0. -6 0 0 317.42 12.71 0. 1.0000 0. -6 0 0 326.10 12.72 0. 1.0000 0. -6 0 0 316.34 12.70 0. 1.0000 0. 6 0 0 320.98 12.70 0. 1.0000 0. 6 0 0 326.47 12.69 0. 1.0000 0. 6 0 0 317.27 12.76 0. 1.0000 0. 6 0 0 305.61 12.70 0. 1.0000 0. -6 0 0 317.27 12.77 0. 1.0000 0. 6 -1 0 90.15 3.70 0. 1.0000 0. -6 1 0 89.69 3.81 0. 1.0000 0. -6 1 0 92.11 3.75 0. 1.0000 0. 6 -1 0 86.67 3.81 0. 1.0000 0. -6 2 0 57.41 2.61 0. 1.0000 0. 6 -2 0 61.19 2.56 0. 1.0000 0. -7 -3 0 -1.41 0.75 0. 1.0000 0. -7 -2 0 48.22 2.41 0. 1.0000 0. 7 1 0 71.34 3.05 0. 1.0000 0. 7 1 0 71.53 3.14 0. 1.0000 0. -7 -1 0 73.15 3.07 0. 1.0000 0. -7 -1 0 68.52 3.15 0. 1.0000 0. -7 0 0 232.34 9.09 0. 1.0000 0. -7 0 0 212.23 9.12 0. 1.0000 0. 7 0 0 234.09 9.07 0. 1.0000 0. 7 0 0 221.67 9.13 0. 1.0000 0. -7 1 0 75.64 3.24 0. 1.0000 0. 7 -1 0 75.40 3.34 0. 1.0000 0. -7 1 0 68.42 3.28 0. 1.0000 0. 7 -1 0 80.78 3.22 0. 1.0000 0. -7 3 0 52.85 2.51 0. 1.0000 0. -8 -3 0 18.71 1.78 0. 1.0000 0. -8 -2 0 22.94 1.71 0. 1.0000 0. 8 1 0 36.27 1.89 0. 1.0000 0. -1 0 -1 128.23 5.07 0. 1.0000 0. 1 0 -1 129.20 5.08 0. 1.0000 0. 1 0 1 122.69 5.06 0. 1.0000 0. 1 -1 -1 1.13 0.16 0. 1.0000 0. -1 -1 -1 1.17 0.15 0. 1.0000 0. -1 -1 -1 1.14 0.17 0. 1.0000 0. 1 1 -1 0.92 0.12 0. 1.0000 0. -1 1 -1 1.16 0.16 0. 1.0000 0. 1 -1 1 1.34 0.17 0. 1.0000 0. -1 1 1 1.19 0.17 0. 1.0000 0. 1 1 1 1.02 0.12 0. 1.0000 0. -2 -1 -1 10.48 0.58 0. 1.0000 0. 2 1 -1 9.62 0.53 0. 1.0000 0. 2 1 -1 10.39 0.55 0. 1.0000 0. -2 -1 -1 10.87 0.53 0. 1.0000 0. -2 -1 1 10.98 0.55 0. 1.0000 0. 2 1 1 9.71 0.52 0. 1.0000 0. -2 0 -1 86.86 3.61 0. 1.0000 0. 2 0 -1 86.38 3.58 0. 1.0000 0. -2 0 -1 93.85 3.59 0. 1.0000 0. 2 0 -1 92.71 3.60 0. 1.0000 0. 2 0 1 89.42 3.60 0. 1.0000 0. -2 0 1 84.61 3.60 0. 1.0000 0. -2 1 -1 9.89 0.57 0. 1.0000 0. 2 -1 -1 10.26 0.55 0. 1.0000 0. 2 -1 -1 10.47 0.52 0. 1.0000 0. -2 1 -1 10.40 0.54 0. 1.0000 0. 2 -1 1 9.42 0.56 0. 1.0000 0. -2 1 1 9.79 0.54 0. 1.0000 0. -3 -1 -1 0.88 0.25 0. 1.0000 0. -3 -1 -1 0.73 0.35 0. 1.0000 0. 3 1 -1 0.75 0.24 0. 1.0000 0. 3 1 -1 1.12 0.28 0. 1.0000 0. -3 -1 1 1.19 0.27 0. 1.0000 0. 3 1 1 1.10 0.24 0. 1.0000 0. -3 0 -1 220.26 8.59 0. 1.0000 0. 3 0 -1 216.28 8.60 0. 1.0000 0. 3 0 -1 214.09 8.58 0. 1.0000 0. -3 0 -1 214.99 8.62 0. 1.0000 0. 3 0 1 211.37 8.61 0. 1.0000 0. -3 0 1 213.65 8.60 0. 1.0000 0. 3 -1 -1 0.69 0.23 0. 1.0000 0. -3 1 -1 0.94 0.34 0. 1.0000 0. -3 1 -1 0.79 0.27 0. 1.0000 0. 3 -1 -1 0.78 0.29 0. 1.0000 0. 3 -1 1 0.45 0.31 0. 1.0000 0. -3 1 1 0.95 0.24 0. 1.0000 0. -3 2 -1 4.44 0.19 0. 1.0000 0. -4 -1 -1 21.29 1.13 0. 1.0000 0. 4 1 -1 19.78 1.04 0. 1.0000 0. -4 -1 -1 21.11 1.04 0. 1.0000 0. 4 1 -1 22.10 1.03 0. 1.0000 0. 4 1 1 21.07 1.03 0. 1.0000 0. -4 -1 1 20.86 1.00 0. 1.0000 0. -4 -1 1 20.73 1.04 0. 1.0000 0. 4 0 -1 225.13 9.16 0. 1.0000 0. 4 0 -1 239.14 9.20 0. 1.0000 0. -4 0 -1 229.78 9.21 0. 1.0000 0. 4 0 -1 234.77 9.22 0. 1.0000 0. 4 0 -1 232.07 9.14 0. 1.0000 0. -4 0 -1 233.25 9.26 0. 1.0000 0. -4 0 1 229.36 9.14 0. 1.0000 0. 4 0 1 218.99 9.19 0. 1.0000 0. -4 0 1 229.19 9.17 0. 1.0000 0. -4 0 1 230.38 9.23 0. 1.0000 0. 4 0 1 229.59 9.24 0. 1.0000 0. 4 -1 -1 21.34 1.04 0. 1.0000 0. -4 1 -1 21.35 1.06 0. 1.0000 0. 4 -1 -1 21.73 1.08 0. 1.0000 0. -4 1 -1 22.91 1.16 0. 1.0000 0. 4 -1 1 18.55 1.14 0. 1.0000 0. -4 1 1 22.11 0.96 0. 1.0000 0. -4 1 1 19.48 1.09 0. 1.0000 0. 4 -2 -1 3.30 0.15 0. 1.0000 0. -5 -2 -1 71.74 3.06 0. 1.0000 0. -5 -2 -1 71.74 3.16 0. 1.0000 0. 5 2 -1 70.78 3.04 0. 1.0000 0. 5 2 1 72.41 3.04 0. 1.0000 0. 5 1 -1 110.40 4.50 0. 1.0000 0. 5 1 -1 113.85 4.50 0. 1.0000 0. -5 -1 -1 110.21 4.58 0. 1.0000 0. -5 -1 -1 114.26 4.50 0. 1.0000 0. 5 1 1 106.85 4.49 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-9 9.01 1.75 0. 1.0000 0. 5 -2 9 9.12 1.63 0. 1.0000 0. -5 2 9 6.54 2.28 0. 1.0000 0. 5 -2 9 11.74 2.32 0. 1.0000 0. 5 -3 -9 10.81 2.05 0. 1.0000 0. -5 3 -9 6.57 1.56 0. 1.0000 0. -5 3 -9 4.10 1.54 0. 1.0000 0. 5 -3 -9 6.97 1.62 0. 1.0000 0. -5 3 9 11.89 2.30 0. 1.0000 0. -6 -3 -9 14.61 2.38 0. 1.0000 0. 6 3 -9 14.15 2.22 0. 1.0000 0. -6 -3 -9 13.25 1.72 0. 1.0000 0. 6 3 9 14.28 2.01 0. 1.0000 0. 6 3 9 11.77 2.03 0. 1.0000 0. 6 2 -9 14.07 1.84 0. 1.0000 0. -6 -2 -9 17.09 1.84 0. 1.0000 0. 6 2 -9 15.73 2.27 0. 1.0000 0. 6 2 9 18.45 1.95 0. 1.0000 0. -6 -2 9 20.20 2.73 0. 1.0000 0. -6 -2 9 12.33 1.94 0. 1.0000 0. 6 2 9 10.86 2.19 0. 1.0000 0. -6 -1 -9 8.09 2.01 0. 1.0000 0. 6 1 -9 16.43 2.22 0. 1.0000 0. -6 -1 -9 18.23 1.80 0. 1.0000 0. 6 1 -9 10.69 1.74 0. 1.0000 0. -6 -1 9 13.39 2.60 0. 1.0000 0. -6 -1 9 13.59 1.92 0. 1.0000 0. 6 1 9 13.26 1.80 0. 1.0000 0. 6 1 9 11.96 2.18 0. 1.0000 0. 6 0 -9 1.94 1.51 0. 1.0000 0. -6 0 -9 1.26 1.86 0. 1.0000 0. -6 0 -9 2.09 1.73 0. 1.0000 0. 6 0 -9 5.17 1.84 0. 1.0000 0. -6 0 9 1.62 2.34 0. 1.0000 0. 6 0 9 2.79 1.80 0. 1.0000 0. 6 0 9 6.05 1.93 0. 1.0000 0. -6 0 9 2.21 1.69 0. 1.0000 0. 6 -1 -9 13.37 2.09 0. 1.0000 0. -6 1 -9 8.92 1.93 0. 1.0000 0. 6 -1 -9 9.95 1.75 0. 1.0000 0. -6 1 -9 13.73 1.89 0. 1.0000 0. 6 -1 9 13.12 2.23 0. 1.0000 0. 6 -1 9 13.97 1.85 0. 1.0000 0. -6 1 9 16.67 2.58 0. 1.0000 0. 6 -2 -9 14.24 1.85 0. 1.0000 0. -6 2 -9 17.41 1.98 0. 1.0000 0. 6 -2 -9 15.94 2.28 0. 1.0000 0. -6 2 -9 15.62 2.15 0. 1.0000 0. 6 -2 9 13.97 1.94 0. 1.0000 0. -6 2 9 13.09 2.51 0. 1.0000 0. 6 -2 9 11.97 2.28 0. 1.0000 0. -6 3 -9 15.97 1.92 0. 1.0000 0. 6 -3 -9 11.47 1.83 0. 1.0000 0. -6 3 -9 11.76 1.77 0. 1.0000 0. 6 -3 -9 17.39 2.35 0. 1.0000 0. -6 3 9 14.31 2.55 0. 1.0000 0. -7 -3 -9 11.96 1.71 0. 1.0000 0. -7 -3 -9 11.50 2.37 0. 1.0000 0. 7 3 9 14.78 2.28 0. 1.0000 0. -7 -2 -9 13.54 2.29 0. 1.0000 0. 7 2 -9 8.41 2.19 0. 1.0000 0. 7 2 -9 6.58 1.80 0. 1.0000 0. -7 -2 -9 9.88 1.74 0. 1.0000 0. -7 -2 9 13.07 1.89 0. 1.0000 0. 7 2 9 13.45 2.05 0. 1.0000 0. -7 -1 -9 10.88 2.20 0. 1.0000 0. 7 1 -9 10.98 1.91 0. 1.0000 0. -7 -1 -9 11.31 1.76 0. 1.0000 0. 7 1 -9 13.91 2.28 0. 1.0000 0. 7 1 9 12.07 2.34 0. 1.0000 0. 7 1 9 9.93 1.94 0. 1.0000 0. -7 -1 9 12.14 2.03 0. 1.0000 0. -7 0 -9 0.99 1.92 0. 1.0000 0. -7 0 -9 0.41 1.68 0. 1.0000 0. 7 0 -9 0.32 1.61 0. 1.0000 0. 7 0 -9 0.86 1.96 0. 1.0000 0. -7 0 9 1.20 1.78 0. 1.0000 0. 7 0 9 -0.09 1.92 0. 1.0000 0. 7 0 9 -0.12 2.07 0. 1.0000 0. -7 1 -9 11.08 1.93 0. 1.0000 0. 7 -1 -9 7.31 1.87 0. 1.0000 0. -7 1 -9 13.17 2.27 0. 1.0000 0. 7 -1 -9 15.16 2.24 0. 1.0000 0. 7 -1 9 13.36 2.42 0. 1.0000 0. 7 -1 9 13.05 1.96 0. 1.0000 0. 7 -2 -9 13.61 1.97 0. 1.0000 0. -7 2 -9 11.16 1.96 0. 1.0000 0. -7 2 -9 12.47 2.14 0. 1.0000 0. 7 -2 -9 13.99 2.32 0. 1.0000 0. 7 -2 9 12.40 1.94 0. 1.0000 0. 7 -4 -9 -1.35 0.92 0. 1.0000 0. 0 0 -10 2.34 1.24 0. 1.0000 0. 0 0 -10 1.74 1.62 0. 1.0000 0. 0 0 10 1.99 1.59 0. 1.0000 0. 0 0 10 2.39 1.47 0. 1.0000 0. 0 1 -10 10.92 1.45 0. 1.0000 0. 1 0 -10 8.94 1.47 0. 1.0000 0. 1 0 -10 10.66 1.86 0. 1.0000 0. 0 -1 -10 13.57 1.89 0. 1.0000 0. 0 -1 -10 8.18 1.43 0. 1.0000 0. 0 1 -10 12.75 1.88 0. 1.0000 0. 0 1 10 13.89 1.72 0. 1.0000 0. -1 0 10 10.94 1.90 0. 1.0000 0. 0 1 10 11.59 1.76 0. 1.0000 0. 0 -1 10 12.57 1.71 0. 1.0000 0. 0 -1 10 11.51 1.74 0. 1.0000 0. -1 0 10 12.09 1.74 0. 1.0000 0. 1 -1 -10 28.75 2.64 0. 1.0000 0. 1 -1 -10 29.72 2.44 0. 1.0000 0. 1 1 -10 36.11 2.77 0. 1.0000 0. 1 1 -10 27.40 2.44 0. 1.0000 0. -1 1 10 31.95 3.21 0. 1.0000 0. -1 -1 10 27.37 2.61 0. 1.0000 0. -1 -1 10 34.11 3.38 0. 1.0000 0. 2 1 -10 30.09 2.85 0. 1.0000 0. 2 1 -10 33.40 2.64 0. 1.0000 0. -2 -1 -10 34.64 2.88 0. 1.0000 0. 1 -2 -10 35.15 2.85 0. 1.0000 0. -2 -1 -10 33.80 2.53 0. 1.0000 0. 1 -2 -10 34.12 2.57 0. 1.0000 0. 2 1 10 32.34 2.48 0. 1.0000 0. -1 2 10 35.99 3.12 0. 1.0000 0. -2 -1 10 30.70 2.80 0. 1.0000 0. 2 1 10 38.20 3.23 0. 1.0000 0. -2 -1 10 36.20 3.38 0. 1.0000 0. 0 -2 -10 11.20 1.54 0. 1.0000 0. 2 0 -10 17.61 2.38 0. 1.0000 0. 0 2 -10 15.72 2.00 0. 1.0000 0. 0 -2 -10 17.16 2.02 0. 1.0000 0. -2 0 -10 21.63 2.61 0. 1.0000 0. 2 0 -10 13.12 1.64 0. 1.0000 0. -2 0 -10 15.57 1.74 0. 1.0000 0. -2 0 10 17.83 2.34 0. 1.0000 0. 0 -2 10 9.77 1.71 0. 1.0000 0. 0 2 10 14.80 1.87 0. 1.0000 0. 2 0 10 23.13 2.39 0. 1.0000 0. -2 0 10 17.39 2.20 0. 1.0000 0. 2 0 10 16.51 1.75 0. 1.0000 0. 1 2 -10 36.40 2.48 0. 1.0000 0. 1 2 -10 30.31 2.84 0. 1.0000 0. -2 1 -10 39.82 2.98 0. 1.0000 0. 2 -1 -10 31.36 2.78 0. 1.0000 0. -2 1 -10 28.22 2.64 0. 1.0000 0. 2 -1 -10 37.28 2.66 0. 1.0000 0. 2 -1 10 35.04 2.69 0. 1.0000 0. -1 -2 10 32.88 3.21 0. 1.0000 0. -2 1 10 35.58 3.44 0. 1.0000 0. -1 -2 10 30.62 2.58 0. 1.0000 0. 2 -1 10 38.92 3.42 0. 1.0000 0. -2 2 -10 32.92 2.77 0. 1.0000 0. 2 -2 -10 33.64 2.74 0. 1.0000 0. -2 -2 -10 38.80 2.60 0. 1.0000 0. 2 2 -10 43.64 2.76 0. 1.0000 0. -2 -2 -10 42.09 3.12 0. 1.0000 0. -2 2 -10 40.28 2.86 0. 1.0000 0. 2 -2 -10 35.14 3.00 0. 1.0000 0. 2 2 -10 38.35 3.06 0. 1.0000 0. -2 2 10 39.29 3.35 0. 1.0000 0. 2 2 10 38.04 2.53 0. 1.0000 0. 2 -2 10 37.22 2.74 0. 1.0000 0. 2 2 10 45.12 3.23 0. 1.0000 0. -2 -2 10 38.35 2.78 0. 1.0000 0. -2 -2 10 39.48 3.62 0. 1.0000 0. 3 2 -10 30.84 3.00 0. 1.0000 0. 2 -3 -10 31.99 2.53 0. 1.0000 0. -2 3 -10 31.88 2.50 0. 1.0000 0. -2 3 -10 31.17 1.37 0. 1.0000 0. -3 -2 -10 35.18 3.17 0. 1.0000 0. 2 -3 -10 33.66 2.97 0. 1.0000 0. 3 2 -10 37.42 2.71 0. 1.0000 0. -3 -2 -10 33.21 2.56 0. 1.0000 0. 3 2 10 33.00 3.23 0. 1.0000 0. 3 2 10 34.91 2.59 0. 1.0000 0. -3 -2 10 35.17 2.71 0. 1.0000 0. -2 3 10 35.79 3.22 0. 1.0000 0. -3 -2 10 35.48 3.57 0. 1.0000 0. 1 -3 -10 30.52 2.89 0. 1.0000 0. -3 -1 -10 34.55 2.63 0. 1.0000 0. -3 -1 -10 34.43 3.06 0. 1.0000 0. 3 1 -10 30.61 2.88 0. 1.0000 0. 1 -3 -10 31.12 2.42 0. 1.0000 0. 3 1 -10 27.06 2.61 0. 1.0000 0. 3 1 10 30.11 2.52 0. 1.0000 0. 3 1 10 30.99 3.31 0. 1.0000 0. -3 -1 10 28.87 2.83 0. 1.0000 0. -1 3 10 32.91 2.92 0. 1.0000 0. -3 -1 10 33.58 3.51 0. 1.0000 0. 3 0 -10 16.62 2.04 0. 1.0000 0. 0 3 -10 15.36 2.32 0. 1.0000 0. -3 0 -10 20.78 2.85 0. 1.0000 0. -3 0 -10 14.99 1.85 0. 1.0000 0. 3 0 -10 11.50 1.65 0. 1.0000 0. 0 -3 -10 12.85 1.57 0. 1.0000 0. -3 0 10 13.80 1.98 0. 1.0000 0. -3 0 10 14.07 2.31 0. 1.0000 0. 3 0 10 22.92 3.13 0. 1.0000 0. 3 0 10 13.92 1.79 0. 1.0000 0. 3 -1 -10 32.71 2.76 0. 1.0000 0. 1 3 -10 32.34 3.19 0. 1.0000 0. 3 -1 -10 31.03 2.64 0. 1.0000 0. -3 1 -10 32.57 2.66 0. 1.0000 0. -3 1 -10 36.28 3.07 0. 1.0000 0. 3 -1 10 35.15 3.52 0. 1.0000 0. 3 -1 10 27.28 2.69 0. 1.0000 0. -3 1 10 31.15 3.34 0. 1.0000 0. -3 2 -10 35.05 3.08 0. 1.0000 0. 3 -2 -10 35.24 2.93 0. 1.0000 0. 3 -2 -10 36.67 2.78 0. 1.0000 0. 2 3 -10 31.96 3.05 0. 1.0000 0. -3 2 -10 32.29 2.71 0. 1.0000 0. -2 -3 -10 40.13 3.14 0. 1.0000 0. 2 3 10 32.46 3.05 0. 1.0000 0. 3 -2 10 30.71 2.80 0. 1.0000 0. 3 -2 10 31.36 3.47 0. 1.0000 0. -3 2 10 35.93 3.37 0. 1.0000 0. 3 3 -10 25.00 2.85 0. 1.0000 0. 3 -3 -10 29.41 2.92 0. 1.0000 0. 3 -3 -10 26.80 2.55 0. 1.0000 0. -3 3 -10 21.76 2.47 0. 1.0000 0. -3 -3 -10 28.50 3.17 0. 1.0000 0. -3 3 -10 27.69 1.19 0. 1.0000 0. -3 3 10 29.98 3.20 0. 1.0000 0. 3 3 10 36.19 3.08 0. 1.0000 0. -4 -3 -10 19.93 2.96 0. 1.0000 0. 4 3 10 23.51 2.43 0. 1.0000 0. 4 3 10 24.73 3.06 0. 1.0000 0. 4 2 -10 27.54 3.01 0. 1.0000 0. -4 -2 -10 29.02 3.08 0. 1.0000 0. 4 2 -10 32.33 2.69 0. 1.0000 0. -4 -2 -10 32.97 2.60 0. 1.0000 0. -4 -2 10 32.29 3.73 0. 1.0000 0. -4 -2 10 27.18 2.73 0. 1.0000 0. 4 2 10 29.93 3.27 0. 1.0000 0. 4 2 10 31.80 2.73 0. 1.0000 0. -4 -1 -10 25.42 2.50 0. 1.0000 0. 4 1 -10 24.21 2.93 0. 1.0000 0. 1 -4 -10 28.19 1.13 0. 1.0000 0. -4 -1 -10 26.36 2.94 0. 1.0000 0. 4 1 -10 28.02 2.67 0. 1.0000 0. 4 1 10 25.45 2.55 0. 1.0000 0. -4 -1 10 26.92 3.57 0. 1.0000 0. 4 1 10 28.46 3.38 0. 1.0000 0. -4 -1 10 25.18 2.67 0. 1.0000 0. -4 0 -10 11.35 1.93 0. 1.0000 0. 4 0 -10 15.78 2.14 0. 1.0000 0. 4 0 -10 11.43 1.73 0. 1.0000 0. -4 0 10 16.24 2.56 0. 1.0000 0. 4 0 10 17.33 2.76 0. 1.0000 0. -4 0 10 14.66 2.07 0. 1.0000 0. -4 1 -10 26.29 3.10 0. 1.0000 0. 4 -1 -10 22.97 2.57 0. 1.0000 0. 4 -1 -10 22.36 2.73 0. 1.0000 0. -4 1 -10 22.81 2.53 0. 1.0000 0. 4 -1 10 23.48 2.76 0. 1.0000 0. 4 -1 10 26.53 3.45 0. 1.0000 0. -4 1 10 29.81 3.34 0. 1.0000 0. -4 2 -10 28.76 2.87 0. 1.0000 0. -4 2 -10 25.55 2.61 0. 1.0000 0. 4 -2 -10 30.11 3.00 0. 1.0000 0. 4 -2 -10 26.12 2.70 0. 1.0000 0. 4 -2 10 33.38 3.42 0. 1.0000 0. 4 -2 10 24.99 2.89 0. 1.0000 0. -4 2 10 31.79 3.34 0. 1.0000 0. 4 -3 -10 23.44 2.91 0. 1.0000 0. 4 -3 -10 25.91 2.62 0. 1.0000 0. -4 3 10 24.91 3.24 0. 1.0000 0. 4 -4 -10 3.02 0.89 0. 1.0000 0. -5 -3 -10 11.32 2.47 0. 1.0000 0. 5 3 10 15.41 1.83 0. 1.0000 0. -5 -2 -10 18.75 2.48 0. 1.0000 0. 5 2 -10 17.25 1.96 0. 1.0000 0. -5 -2 -10 18.60 1.98 0. 1.0000 0. 5 2 -10 16.92 2.38 0. 1.0000 0. -5 -2 10 16.42 2.07 0. 1.0000 0. 5 2 10 14.83 1.90 0. 1.0000 0. 5 1 -10 13.47 1.89 0. 1.0000 0. 5 1 -10 14.83 2.33 0. 1.0000 0. -5 -1 -10 12.30 2.35 0. 1.0000 0. -5 -1 -10 13.94 1.85 0. 1.0000 0. 5 1 10 19.51 2.67 0. 1.0000 0. 5 1 10 14.39 1.84 0. 1.0000 0. -5 -1 10 14.95 2.14 0. 1.0000 0. -5 -1 10 15.85 2.70 0. 1.0000 0. -5 0 -10 9.45 2.22 0. 1.0000 0. 5 0 -10 4.23 1.62 0. 1.0000 0. 5 0 -10 10.46 2.13 0. 1.0000 0. -5 0 -10 6.58 1.85 0. 1.0000 0. 5 0 10 5.38 1.92 0. 1.0000 0. -5 0 10 12.24 2.55 0. 1.0000 0. -5 0 10 4.22 1.83 0. 1.0000 0. 5 0 10 12.27 2.73 0. 1.0000 0. 5 -1 -10 13.84 1.88 0. 1.0000 0. -5 1 -10 14.04 2.54 0. 1.0000 0. -5 1 -10 10.59 1.97 0. 1.0000 0. 5 -1 -10 16.09 2.28 0. 1.0000 0. 5 -1 10 20.77 2.81 0. 1.0000 0. -5 1 10 19.77 2.60 0. 1.0000 0. 5 -1 10 12.88 2.04 0. 1.0000 0. 5 -2 -10 19.10 2.45 0. 1.0000 0. -5 2 -10 19.48 2.53 0. 1.0000 0. -5 2 -10 17.21 2.11 0. 1.0000 0. 5 -2 -10 17.80 2.02 0. 1.0000 0. 5 -2 10 17.33 2.15 0. 1.0000 0. 5 -3 -10 15.39 2.32 0. 1.0000 0. -5 3 -10 15.83 1.28 0. 1.0000 0. 5 -3 -10 11.07 1.99 0. 1.0000 0. 5 -4 -10 2.62 1.01 0. 1.0000 0. -6 -2 -10 19.82 2.22 0. 1.0000 0. 6 2 -10 20.33 2.65 0. 1.0000 0. 6 2 -10 26.50 2.80 0. 1.0000 0. -6 -2 -10 21.50 3.08 0. 1.0000 0. 6 2 10 17.67 2.22 0. 1.0000 0. -6 -2 10 17.95 2.27 0. 1.0000 0. 1 0 -11 2.35 1.42 0. 1.0000 0. 1 0 -11 2.29 1.86 0. 1.0000 0. -1 0 11 2.97 1.74 0. 1.0000 0. -1 0 11 3.98 2.31 0. 1.0000 0. 1 -1 -11 1.75 1.42 0. 1.0000 0. 1 -1 -11 4.08 1.84 0. 1.0000 0. 1 1 -11 3.12 1.90 0. 1.0000 0. 1 1 -11 1.73 1.38 0. 1.0000 0. -1 -1 11 0.90 1.66 0. 1.0000 0. -1 1 11 2.72 1.95 0. 1.0000 0. -1 -1 11 2.55 1.98 0. 1.0000 0. -1 1 11 2.28 1.74 0. 1.0000 0. 1 -2 -11 3.15 1.94 0. 1.0000 0. 2 1 -11 4.42 1.94 0. 1.0000 0. 2 1 -11 2.12 1.48 0. 1.0000 0. 1 -2 -11 1.78 1.49 0. 1.0000 0. -2 -1 11 5.69 2.05 0. 1.0000 0. -2 -1 11 6.35 1.83 0. 1.0000 0. -1 2 11 7.10 2.06 0. 1.0000 0. 2 0 -11 4.69 1.87 0. 1.0000 0. 2 0 -11 3.23 1.48 0. 1.0000 0. -2 0 11 6.50 2.30 0. 1.0000 0. -2 0 11 4.32 1.85 0. 1.0000 0. 2 -1 -11 2.50 1.50 0. 1.0000 0. 2 -1 -11 2.51 1.91 0. 1.0000 0. 1 2 -11 0.72 1.91 0. 1.0000 0. -1 -2 11 5.36 1.77 0. 1.0000 0. -1 -2 11 1.88 1.27 0. 1.0000 0. -2 1 11 7.11 2.09 0. 1.0000 0. -2 1 11 4.63 1.86 0. 1.0000 0. 2 2 -11 6.52 2.04 0. 1.0000 0. 2 2 -11 4.39 1.47 0. 1.0000 0. 2 -2 -11 6.62 1.96 0. 1.0000 0. 2 -2 -11 5.13 1.58 0. 1.0000 0. -2 -2 11 6.32 1.65 0. 1.0000 0. -3 -1 -11 0.83 1.69 0. 1.0000 0. 3 1 -11 -1.37 1.54 0. 1.0000 0. 3 1 -11 0.35 1.91 0. 1.0000 0. 1 -3 -11 1.00 1.28 0. 1.0000 0. 1 -3 -11 3.31 1.49 0. 1.0000 0. -3 -1 -11 0.43 2.03 0. 1.0000 0. 3 1 11 0.45 1.54 0. 1.0000 0. 3 1 11 4.86 2.57 0. 1.0000 0. -3 0 -11 2.06 1.58 0. 1.0000 0. 3 0 -11 2.48 1.49 0. 1.0000 0. 3 0 -11 1.69 1.92 0. 1.0000 0. -3 0 -11 1.41 2.60 0. 1.0000 0. 3 0 11 -1.14 1.49 0. 1.0000 0. 3 0 11 6.49 2.50 0. 1.0000 0. -3 0 11 0.15 1.79 0. 1.0000 0. -3 1 -11 4.35 2.43 0. 1.0000 0. 3 -2 -11 1.54 1.57 0. 1.0000 0. -3 2 -11 3.65 1.86 0. 1.0000 0. 3 -2 -11 0.10 2.03 0. 1.0000 0. -3 2 -11 1.29 1.86 0. 1.0000 0. 3 -2 11 2.70 1.85 0. 1.0000 0. -4 0 11 128.07 5.99 0. 1.0000 0. -512 # 4042 reflections output ; loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -y,x,z y,-x,-z -x,-y,z x,y,-z y,-x,z -y,x,-z -x,y,z x,-y,-z y,x,z -y,-x,-z x,-y,z -x,y,-z -y,-x,z y,x,-z 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Zn1 Zn 0.5000 0.5000 0.3469(2) 0.0247 1.0000 Uani S T . . . . C1 C 0.2638(10) 0.5000 0.5000 0.0305 1.0000 Uani DS TU . . . . C2 C 0.1273(10) 0.5000 0.5000 0.0300 1.0000 Uani DS TU . . . . C3 C 0.0633(4) 0.5000 0.3777(8) 0.0513 1.0000 Uani DS TU . . . . C4 C 0.4115(6) 0.4115(6) 0.0800(5) 0.0246 0.3750 Uani DS U . . . . C5 C 0.5000 0.3778(9) 0.0787(5) 0.0244 0.3750 Uani DS U . . . . N1 N 0.5000 0.5000 0.1350 0.0236 1.0000 Uani D U . . . . O1 O 0.3177(7) 0.5000 0.3853(6) 0.0383 1.0000 Uani DS TU . . . . H13 H 0.3304 0.4392 0.1006 0.0468 0.3750 Uiso R . . . . . H32 H 0.1059 0.5000 0.2926 0.0597 1.0000 Uiso RS . . . . . H51 H 0.5715 0.3359 0.1104 0.0293 0.3750 Uiso R . . . . . H52 H 0.4288 0.3359 0.1104 0.0293 0.3750 Uiso R . . . . . 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 0.0282(13) 0.0282(13) 0.0177(10) 0.0000 0.0000 0.0000 C1 0.027(4) 0.026(9) 0.039(4) 0.0000 0.0000 0.0000 C2 0.026(4) 0.033(9) 0.031(4) 0.0000 0.0000 0.0000 C3 0.031(5) 0.095(10) 0.028(4) 0.0000 0.001(2) 0.0000 C4 0.0291 0.0291 0.0155 -0.0013 -0.0013 -0.0002 C5 0.0292 0.0289 0.0150 -0.0019 0.0000 0.0000 N1 0.0272 0.0272 0.0165 0.0000 0.0000 0.0000 O1 0.025(4) 0.051(6) 0.039(3) 0.0000 -0.001(3) 0.0000 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Zn 0.2839 1.4301 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097 1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Zn1 2_666 Zn1 . O1 3_655 79.44(18) yes Zn1 2_666 Zn1 . O1 5_665 79.44(18) yes O1 3_655 Zn1 . O1 5_665 88.07(7) yes Zn1 2_666 Zn1 . O1 7_565 79.44(18) yes O1 3_655 Zn1 . O1 7_565 158.9(4) yes O1 5_665 Zn1 . O1 7_565 88.07(7) yes Zn1 2_666 Zn1 . O1 . 79.44(18) yes O1 3_655 Zn1 . O1 . 88.07(7) yes O1 5_665 Zn1 . O1 . 158.9(4) yes O1 7_565 Zn1 . O1 . 88.07(7) yes O1 6_556 C1 . C2 . 118.0(6) yes O1 6_556 C1 . O1 . 124.1(11) yes C2 . C1 . O1 . 118.0(6) yes C1 . C2 . C3 6_556 120.6(5) yes C1 . C2 . C3 . 120.6(5) yes C3 6_556 C2 . C3 . 118.8(10) yes C3 5_565 C3 . C2 . 120.6(5) yes C3 5_565 C3 . H32 . 119.5 no C2 . C3 . H32 . 119.9 no C4 6_555 C4 . H13 11_555 102.0 no C4 6_555 C4 . H52 11_555 109.1 no H13 11_555 C4 . H52 11_555 114.7 no C4 6_555 C4 . H51 7_565 109.1 no H13 11_555 C4 . H51 7_565 114.5 no H52 11_555 C4 . H51 7_565 0.2 no C4 6_555 C4 . H51 9_655 109.1 no H13 11_555 C4 . H51 9_655 9.3 no H52 11_555 C4 . H51 9_655 106.1 no H51 7_565 C4 . H51 9_655 105.9 no C4 6_555 C4 . N1 . 111.2(2) yes H13 11_555 C4 . N1 . 109.0 no H52 11_555 C4 . N1 . 110.5 no H51 7_565 C4 . N1 . 110.6 no H51 9_655 C4 . N1 . 110.6 no C4 6_555 C4 . H13 . 102.0 no H13 11_555 C4 . H13 . 122.9 no H52 11_555 C4 . H13 . 9.2 no H51 7_565 C4 . H13 . 9.3 no H51 9_655 C4 . H13 . 114.5 no C4 6_555 C4 . H52 . 109.1 no H13 11_555 C4 . H52 . 9.2 no H52 11_555 C4 . H52 . 106.3 no H51 7_565 C4 . H52 . 106.1 no H51 9_655 C4 . H52 . 0.2 no N1 . C4 . H13 . 109.0 no N1 . C4 . H52 . 110.5 no H13 . C4 . H52 . 114.7 no C5 6_555 C5 . H51 9_655 108.7 no C5 6_555 C5 . H52 9_655 108.8 no H51 9_655 C5 . H52 9_655 109.5 no C5 6_555 C5 . N1 . 112.2(2) yes H51 9_655 C5 . N1 . 108.8 no H52 9_655 C5 . N1 . 108.8 no C5 6_555 C5 . H51 . 108.7 no H51 9_655 C5 . H51 . 109.6 no H52 9_655 C5 . H51 . 0.1 no N1 . C5 . H51 . 108.8 no C5 6_555 C5 . H52 . 108.8 no H51 9_655 C5 . H52 . 0.1 no H52 9_655 C5 . H52 . 109.3 no N1 . C5 . H52 . 108.8 no H51 . C5 . H52 . 109.5 no C4 5_665 N1 . C4 7_565 82.45(15) yes C4 5_665 N1 . C4 3_655 82.45(15) yes C4 7_565 N1 . C4 3_655 137.5(5) yes C4 5_665 N1 . C4 . 137.5(5) yes C4 7_565 N1 . C4 . 82.45(15) yes C4 3_655 N1 . C4 . 82.45(15) yes C4 5_665 N1 . C5 11_555 118.2(2) yes C4 7_565 N1 . C5 11_555 41.66(5) yes C4 3_655 N1 . C5 11_555 118.2(2) yes C4 . N1 . C5 11_555 41.66(5) yes C4 5_665 N1 . C5 . 118.2(2) yes C4 7_565 N1 . C5 . 118.2(2) yes C4 3_655 N1 . C5 . 41.66(5) yes C4 . N1 . C5 . 41.66(5) yes C5 11_555 N1 . C5 . 81.78(17) yes C4 5_665 N1 . C5 3_655 41.66(5) yes C4 7_565 N1 . C5 3_655 118.2(2) yes C4 3_655 N1 . C5 3_655 41.66(5) yes C4 . N1 . C5 3_655 118.2(2) yes C5 11_555 N1 . C5 3_655 135.6(5) yes C4 5_665 N1 . C5 5_665 41.66(5) yes C4 7_565 N1 . C5 5_665 41.66(5) yes C4 3_655 N1 . C5 5_665 118.2(2) yes C4 . N1 . C5 5_665 118.2(2) yes C5 11_555 N1 . C5 5_665 81.78(17) yes C5 . N1 . C5 3_655 81.78(17) yes C5 . N1 . C5 5_665 135.6(5) yes C5 3_655 N1 . C5 5_665 81.78(17) yes Zn1 . O1 . C1 . 128.5(7) yes C5 . H51 . C4 3_655 67.8 no C5 . H52 . C4 . 67.9 no loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Zn1 . Zn1 2_666 2.977(4) yes Zn1 . O1 3_655 2.036(8) yes Zn1 . O1 5_665 2.036(8) yes Zn1 . O1 7_565 2.036(8) yes Zn1 . O1 . 2.036(8) yes C1 . O1 6_556 1.262(6) yes C1 . C2 . 1.499(8) yes C1 . O1 . 1.262(6) yes C2 . C3 6_556 1.381(7) yes C2 . C3 . 1.381(7) yes C3 . C3 5_565 1.390(9) yes C3 . H32 . 0.950 no C4 . C4 6_555 1.556(9) yes C4 . H13 11_555 0.962 no C4 . H52 11_555 0.901 no C4 . H51 7_565 0.901 no C4 . H51 9_655 0.901 no C4 . N1 . 1.475(9) yes C4 . H13 . 0.962 no C4 . H52 . 0.901 no C5 . C5 6_555 1.529(9) yes C5 . H51 9_655 0.961 no C5 . H52 9_655 0.959 no C5 . N1 . 1.449(9) yes C5 . H51 . 0.961 no C5 . H52 . 0.959 no loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.002 -0.002 -0.020 719 202 '7.8 (C2 O H6)' loop_ _oxford_refln_omitted_index_h _oxford_refln_omitted_index_k _oxford_refln_omitted_index_l _oxford_refln_omitted_flag _oxford_refln_omitted_details 0 4 0 x . 3 11 5 x . 4 7 9 x . 4 6 5 x . 0 3 2 x . 0 4 11 x . 0 0 2 x .