#------------------------------------------------------------------------------ #$Date: 2021-10-01 01:16:56 +0300 (Fri, 01 Oct 2021) $ #$Revision: 269405 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/47/1564777.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_1564777 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 8.1 (C2 O H6)' _chemical_formula_sum 'C38.2 H74.6 N2 O16.1 Zn2' _chemical_formula_weight 950.39 _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 10.9830(16) _cell_length_b 10.9830(16) _cell_length_c 9.727(2) _cell_measurement_reflns_used 3661 _cell_measurement_temperature 298 _cell_measurement_theta_max 25 _cell_measurement_theta_min 3 _cell_volume 1173.3(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 690000 _diffrn_ambient_temperature 298 _diffrn_measured_fraction_theta_full 0.681 _diffrn_measured_fraction_theta_max 0.642 _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 0.044 _diffrn_reflns_av_unetI/netI 0.058 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 4233 _diffrn_reflns_theta_full 18.315 _diffrn_reflns_theta_max 24.420 _diffrn_reflns_theta_min 2.797 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.09 _exptl_absorpt_correction_T_max 0.95 _exptl_absorpt_correction_T_min 0.83 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Siemens, 1996)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.348 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 506.6 _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 1.26 _refine_diff_density_min -1.03 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.0403 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 31 _refine_ls_number_reflns 399 _refine_ls_number_restraints 69 _refine_ls_R_factor_all 0.0916 _refine_ls_R_factor_gt 0.0761 _refine_ls_shift/su_max 0.0180922 _refine_ls_shift/su_mean 0.0005979 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.04P)^2^ +24.92P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.2126 _refine_ls_wR_factor_gt 0.1909 _refine_ls_wR_factor_ref 0.2126 _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 346 _reflns_number_total 399 _reflns_threshold_expression I>2.0\s(I) _oxford_diffrn_Wilson_B_factor 0.24 _oxford_diffrn_Wilson_scale 53.57 _oxford_refine_ls_r_factor_ref 0.0916 _oxford_refine_ls_scale 0.2005(7) _oxford_reflns_number_all 399 _iucr_refine_instructions_details ; # # Punched on 25/05/21 at 17:21:32 # #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 ( 53,X'S) RIDE C ( 5,X'S) END # # Punched on 25/05/21 at 17:21:32 # #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(5,8,1,1,1) TO C(4,4,1,0,1) VIBR .0, 0.00500 = C(5,8,1,1,1) TO C(4,2,1,1) VIBR .0, 0.00500 = C(5,8,1,1,1) TO C(4,3,1,1,1) VIBR .0, 0.00500 = C(5,8,1,1,1) TO C(4) 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(5,8,1,1,1) 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) TO C(5,8,1,1,1) VIBR .0, 0.00500 = C(5) 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_069GPa _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 1173.3(4) _cod_original_sg_symbol_Hall '-P 4 2 ' _cod_original_sg_symbol_H-M 'P 4/m m m ' _cod_original_formula_sum 'C38.2 H74.6 O16.1 N2 Zn2' _cod_database_code 1564777 _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 -1 3 0 2.06 0.28 0. 1.0000 0. 1 -3 0 2.03 0.20 0. 1.0000 0. -1 3 0 2.00 0.23 0. 1.0000 0. 0 3 0 968.55 29.67 0. 1.0000 0. 0 3 0 914.07 29.65 0. 1.0000 0. 0 -3 0 947.34 29.70 0. 1.0000 0. 0 -3 0 1000.00 29.72 0. 1.0000 0. 0 3 0 939.23 29.69 0. 1.0000 0. 1 3 0 1.98 0.23 0. 1.0000 0. 1 3 0 2.13 0.28 0. 1.0000 0. -1 -3 0 1.86 0.22 0. 1.0000 0. -1 -3 0 2.17 0.21 0. 1.0000 0. -1 4 0 53.65 1.78 0. 1.0000 0. 1 -4 0 50.99 1.72 0. 1.0000 0. -1 4 0 52.16 1.76 0. 1.0000 0. 1 -4 0 52.95 1.74 0. 1.0000 0. 0 -4 0 287.90 9.05 0. 1.0000 0. 0 4 0 298.58 9.09 0. 1.0000 0. 0 4 0 281.65 9.06 0. 1.0000 0. 0 4 0 296.12 9.06 0. 1.0000 0. 0 4 0 285.63 9.11 0. 1.0000 0. 0 -4 0 291.76 9.05 0. 1.0000 0. 0 -4 0 298.96 9.08 0. 1.0000 0. 0 -4 0 277.01 9.08 0. 1.0000 0. 1 4 0 52.35 1.75 0. 1.0000 0. 1 4 0 53.25 1.76 0. 1.0000 0. -1 -4 0 53.05 1.76 0. 1.0000 0. -1 -4 0 52.12 1.73 0. 1.0000 0. -1 -4 0 53.34 1.73 0. 1.0000 0. 1 4 0 53.18 1.82 0. 1.0000 0. -2 5 0 189.43 6.08 0. 1.0000 0. 1 -5 0 188.12 6.36 0. 1.0000 0. -1 5 0 215.04 6.41 0. 1.0000 0. -1 5 0 202.46 6.40 0. 1.0000 0. 1 -5 0 199.35 6.34 0. 1.0000 0. 0 -5 0 418.55 12.90 0. 1.0000 0. 0 -5 0 398.25 12.93 0. 1.0000 0. 0 5 0 420.04 12.92 0. 1.0000 0. 0 -5 0 429.75 12.91 0. 1.0000 0. 0 5 0 418.18 12.94 0. 1.0000 0. 0 -5 0 407.36 12.93 0. 1.0000 0. 0 5 0 398.96 12.97 0. 1.0000 0. 0 5 0 414.43 12.92 0. 1.0000 0. 1 5 0 202.48 6.25 0. 1.0000 0. -1 -5 0 191.59 6.18 0. 1.0000 0. -1 -5 0 202.08 6.15 0. 1.0000 0. 1 5 0 194.83 6.18 0. 1.0000 0. 1 5 0 181.75 6.17 0. 1.0000 0. -1 -5 0 197.23 6.15 0. 1.0000 0. 2 5 0 203.11 6.41 0. 1.0000 0. -2 -5 0 201.14 6.39 0. 1.0000 0. -2 6 0 38.37 1.48 0. 1.0000 0. 2 -6 0 36.63 1.38 0. 1.0000 0. 1 -6 0 67.42 2.21 0. 1.0000 0. 1 -6 0 63.12 2.17 0. 1.0000 0. -1 6 0 65.63 2.29 0. 1.0000 0. -1 6 0 63.52 2.23 0. 1.0000 0. 0 -6 0 205.61 6.74 0. 1.0000 0. 0 6 0 213.34 6.73 0. 1.0000 0. 0 -6 0 219.85 6.75 0. 1.0000 0. 0 -6 0 206.53 6.70 0. 1.0000 0. 0 6 0 221.60 6.77 0. 1.0000 0. 0 -6 0 211.32 6.70 0. 1.0000 0. 0 6 0 212.47 6.80 0. 1.0000 0. 0 6 0 210.17 6.72 0. 1.0000 0. -1 -6 0 61.60 2.21 0. 1.0000 0. 1 6 0 64.96 2.31 0. 1.0000 0. 1 6 0 70.14 2.23 0. 1.0000 0. -1 -6 0 65.90 2.16 0. 1.0000 0. 1 6 0 64.17 2.20 0. 1.0000 0. 1 6 0 66.73 2.16 0. 1.0000 0. -1 -6 0 63.66 2.15 0. 1.0000 0. -1 -6 0 64.27 2.21 0. 1.0000 0. 2 6 0 41.82 1.52 0. 1.0000 0. -2 -6 0 39.54 1.46 0. 1.0000 0. 3 6 0 45.15 1.67 0. 1.0000 0. -2 7 0 30.78 1.36 0. 1.0000 0. -1 7 0 49.43 1.76 0. 1.0000 0. 1 -7 0 47.83 1.74 0. 1.0000 0. -1 7 0 42.05 1.82 0. 1.0000 0. 1 -7 0 46.25 1.69 0. 1.0000 0. 0 -7 0 173.41 5.42 0. 1.0000 0. 0 -7 0 177.42 5.41 0. 1.0000 0. 0 7 0 162.62 5.48 0. 1.0000 0. 0 7 0 159.08 5.42 0. 1.0000 0. 1 7 0 45.70 1.74 0. 1.0000 0. -1 -7 0 47.64 1.73 0. 1.0000 0. -1 -7 0 50.63 1.74 0. 1.0000 0. 1 7 0 44.63 1.85 0. 1.0000 0. 3 7 0 39.29 1.57 0. 1.0000 0. -2 8 0 17.28 1.25 0. 1.0000 0. 1 -8 0 26.34 1.31 0. 1.0000 0. -1 8 0 25.87 1.30 0. 1.0000 0. 1 -8 0 25.84 1.18 0. 1.0000 0. -1 8 0 24.17 1.35 0. 1.0000 0. 0 -8 0 53.01 1.95 0. 1.0000 0. 0 8 0 51.45 2.14 0. 1.0000 0. 0 1 -1 85.80 2.87 0. 1.0000 0. 0 -1 1 95.14 2.86 0. 1.0000 0. 1 1 -1 1.43 0.16 0. 1.0000 0. -1 -1 -1 1.78 0.13 0. 1.0000 0. -1 1 -1 1.37 0.14 0. 1.0000 0. 1 -1 1 1.47 0.12 0. 1.0000 0. -1 -1 1 1.60 0.12 0. 1.0000 0. 1 1 1 1.61 0.15 0. 1.0000 0. -1 2 -1 3.88 0.27 0. 1.0000 0. 1 -2 -1 4.31 0.24 0. 1.0000 0. 1 -2 -1 3.82 0.27 0. 1.0000 0. -1 2 -1 3.69 0.28 0. 1.0000 0. 1 -2 1 3.94 0.25 0. 1.0000 0. -1 2 1 4.06 0.26 0. 1.0000 0. 0 2 -1 50.07 1.67 0. 1.0000 0. 0 -2 -1 50.62 1.66 0. 1.0000 0. 0 -2 -1 52.75 1.67 0. 1.0000 0. 0 2 -1 53.31 1.70 0. 1.0000 0. 0 2 1 51.82 1.66 0. 1.0000 0. 0 -2 1 49.38 1.67 0. 1.0000 0. 1 2 -1 3.69 0.24 0. 1.0000 0. -1 -2 -1 4.05 0.24 0. 1.0000 0. -1 -2 -1 4.10 0.25 0. 1.0000 0. 1 2 -1 4.11 0.30 0. 1.0000 0. 1 2 1 3.91 0.27 0. 1.0000 0. -1 -2 1 3.85 0.25 0. 1.0000 0. 1 -3 -1 0.09 0.19 0. 1.0000 0. -1 3 -1 0.35 0.23 0. 1.0000 0. 1 -3 -1 0.11 0.16 0. 1.0000 0. -1 3 -1 -0.17 0.18 0. 1.0000 0. 1 -3 1 0.16 0.17 0. 1.0000 0. -1 3 1 -0.12 0.17 0. 1.0000 0. 0 -3 -1 115.28 3.64 0. 1.0000 0. 0 -3 -1 113.24 3.64 0. 1.0000 0. 0 3 -1 122.51 3.66 0. 1.0000 0. 0 3 -1 115.36 3.69 0. 1.0000 0. 0 3 1 115.55 3.65 0. 1.0000 0. 0 -3 1 113.97 3.66 0. 1.0000 0. 0 3 1 103.75 3.63 0. 1.0000 0. 0 -3 1 116.98 3.65 0. 1.0000 0. 1 3 -1 0.12 0.26 0. 1.0000 0. -1 -3 -1 0.19 0.17 0. 1.0000 0. 1 3 -1 0.12 0.18 0. 1.0000 0. -1 -3 -1 0.21 0.17 0. 1.0000 0. -1 -3 1 -0.05 0.18 0. 1.0000 0. 1 3 1 0.38 0.21 0. 1.0000 0. -2 -3 -1 5.40 0.17 0. 1.0000 0. -2 4 -1 8.70 0.64 0. 1.0000 0. 1 -4 -1 13.40 0.61 0. 1.0000 0. -1 4 -1 13.66 0.67 0. 1.0000 0. -1 4 -1 13.39 0.65 0. 1.0000 0. 1 -4 -1 13.25 0.63 0. 1.0000 0. 1 -4 1 14.28 0.63 0. 1.0000 0. -1 4 1 14.59 0.63 0. 1.0000 0. -1 4 1 14.11 0.59 0. 1.0000 0. 0 -4 -1 160.19 5.00 0. 1.0000 0. 0 -4 -1 155.65 5.01 0. 1.0000 0. 0 4 -1 158.91 5.11 0. 1.0000 0. 0 4 -1 162.23 5.08 0. 1.0000 0. 0 -4 -1 164.07 5.05 0. 1.0000 0. 0 -4 -1 161.73 5.05 0. 1.0000 0. 0 -4 1 151.74 5.06 0. 1.0000 0. 0 -4 1 156.50 5.07 0. 1.0000 0. 0 4 1 160.07 5.03 0. 1.0000 0. 0 4 1 158.78 5.06 0. 1.0000 0. 0 4 1 166.72 5.02 0. 1.0000 0. 0 4 1 155.27 5.05 0. 1.0000 0. -1 -4 -1 13.70 0.63 0. 1.0000 0. 1 4 -1 14.06 0.74 0. 1.0000 0. -1 -4 -1 13.72 0.60 0. 1.0000 0. 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1.20 0. 1.0000 0. -2 0 10 11.04 1.51 0. 1.0000 0. 2 0 10 10.33 1.58 0. 1.0000 0. 0 2 10 12.16 1.59 0. 1.0000 0. 0 -2 10 10.35 1.19 0. 1.0000 0. 0 2 10 11.05 1.31 0. 1.0000 0. 2 -1 -10 20.96 1.59 0. 1.0000 0. -1 -2 -10 19.51 1.62 0. 1.0000 0. 1 2 -10 23.04 1.76 0. 1.0000 0. 1 2 -10 21.72 2.11 0. 1.0000 0. -1 -2 -10 22.06 1.71 0. 1.0000 0. 2 -1 -10 19.38 1.77 0. 1.0000 0. -1 -2 10 20.55 1.70 0. 1.0000 0. 1 2 10 23.10 2.11 0. 1.0000 0. -1 -2 10 21.03 1.70 0. 1.0000 0. 1 2 10 22.20 1.88 0. 1.0000 0. -2 1 10 26.50 2.03 0. 1.0000 0. -2 1 10 21.91 1.79 0. 1.0000 0. 2 2 -10 23.06 1.81 0. 1.0000 0. 2 -2 -10 21.15 1.67 0. 1.0000 0. -2 2 -10 27.03 2.22 0. 1.0000 0. -2 -2 -10 24.83 1.69 0. 1.0000 0. 2 2 -10 25.56 2.10 0. 1.0000 0. 2 -2 -10 25.46 1.87 0. 1.0000 0. -2 -2 -10 24.39 1.78 0. 1.0000 0. 2 -2 10 26.90 1.75 0. 1.0000 0. -2 2 10 24.45 1.84 0. 1.0000 0. 2 2 10 25.10 1.94 0. 1.0000 0. 2 2 10 24.66 2.38 0. 1.0000 0. -2 2 10 22.84 2.11 0. 1.0000 0. -2 -2 10 22.27 1.75 0. 1.0000 0. 2 -3 -10 22.20 1.71 0. 1.0000 0. -3 -2 -10 23.35 1.64 0. 1.0000 0. -2 3 -10 23.32 2.25 0. 1.0000 0. -3 -2 -10 22.91 1.82 0. 1.0000 0. -2 3 -10 23.32 1.73 0. 1.0000 0. 2 -3 -10 22.99 1.86 0. 1.0000 0. 3 2 -10 21.31 1.73 0. 1.0000 0. 2 -3 10 24.11 1.87 0. 1.0000 0. 3 2 10 23.90 1.88 0. 1.0000 0. 2 -3 10 20.00 1.67 0. 1.0000 0. 3 2 10 27.44 2.40 0. 1.0000 0. -2 3 10 23.25 2.10 0. 1.0000 0. -2 3 10 22.28 1.86 0. 1.0000 0. -1 3 -10 21.85 1.72 0. 1.0000 0. -3 -1 -10 23.99 1.73 0. 1.0000 0. 1 -3 -10 21.21 1.79 0. 1.0000 0. 1 -3 -10 19.59 1.68 0. 1.0000 0. -1 3 -10 20.59 2.17 0. 1.0000 0. -3 -1 -10 21.85 1.71 0. 1.0000 0. -1 3 10 19.70 2.11 0. 1.0000 0. 3 1 10 18.97 1.79 0. 1.0000 0. 1 -3 10 22.73 1.78 0. 1.0000 0. -1 3 10 17.95 1.84 0. 1.0000 0. 3 1 10 22.21 2.13 0. 1.0000 0. 1 -3 10 19.76 1.65 0. 1.0000 0. 0 -3 -10 8.39 1.17 0. 1.0000 0. 0 3 -10 12.07 1.60 0. 1.0000 0. 0 3 -10 13.81 1.81 0. 1.0000 0. 0 -3 -10 11.03 1.44 0. 1.0000 0. -3 0 -10 8.25 1.19 0. 1.0000 0. 0 3 10 9.27 1.59 0. 1.0000 0. 0 -3 10 10.26 1.31 0. 1.0000 0. 3 0 10 7.79 1.21 0. 1.0000 0. 0 3 10 10.24 1.35 0. 1.0000 0. 0 -3 10 7.95 1.28 0. 1.0000 0. 1 3 -10 20.17 2.24 0. 1.0000 0. 1 3 -10 19.31 1.76 0. 1.0000 0. -1 -3 -10 20.06 1.78 0. 1.0000 0. -1 -3 -10 21.66 1.63 0. 1.0000 0. 1 3 10 18.25 1.88 0. 1.0000 0. -1 -3 10 24.28 1.73 0. 1.0000 0. -1 -3 10 19.69 1.73 0. 1.0000 0. 1 3 10 21.15 2.14 0. 1.0000 0. -2 -3 -10 21.81 1.78 0. 1.0000 0. -2 -3 -10 20.10 1.65 0. 1.0000 0. 2 3 -10 21.11 2.23 0. 1.0000 0. 2 3 -10 22.61 1.79 0. 1.0000 0. -2 -3 10 19.00 1.78 0. 1.0000 0. 2 3 10 21.83 1.90 0. 1.0000 0. 2 3 10 25.65 2.47 0. 1.0000 0. -2 -3 10 24.99 1.71 0. 1.0000 0. -3 -3 -10 20.22 1.60 0. 1.0000 0. -3 -3 -10 20.54 1.81 0. 1.0000 0. 3 3 -10 17.86 1.71 0. 1.0000 0. -3 3 -10 18.14 2.13 0. 1.0000 0. 3 3 10 18.48 1.81 0. 1.0000 0. 3 -3 10 20.23 1.90 0. 1.0000 0. 3 3 10 23.48 2.54 0. 1.0000 0. -3 4 -10 17.46 2.10 0. 1.0000 0. 3 -4 10 11.32 1.44 0. 1.0000 0. 3 -4 10 18.02 1.89 0. 1.0000 0. -2 4 -10 16.69 1.85 0. 1.0000 0. -2 4 -10 20.93 2.27 0. 1.0000 0. 2 -4 -10 19.34 1.70 0. 1.0000 0. 2 -4 -10 18.91 1.90 0. 1.0000 0. -4 -2 -10 19.97 0.71 0. 1.0000 0. -2 4 10 20.48 1.85 0. 1.0000 0. 2 -4 10 19.42 1.79 0. 1.0000 0. 2 -4 10 22.86 1.89 0. 1.0000 0. -2 4 10 22.82 2.10 0. 1.0000 0. -4 -1 -10 19.56 0.62 0. 1.0000 0. 1 -4 -10 15.80 1.75 0. 1.0000 0. 1 -4 -10 15.67 1.69 0. 1.0000 0. -1 4 -10 16.55 2.18 0. 1.0000 0. -1 4 -10 15.30 1.68 0. 1.0000 0. -1 4 10 20.10 1.89 0. 1.0000 0. -1 4 10 21.37 2.07 0. 1.0000 0. 1 -4 10 17.16 1.79 0. 1.0000 0. 1 -4 10 19.65 1.75 0. 1.0000 0. 0 -4 -10 9.18 1.23 0. 1.0000 0. 0 -4 -10 7.50 1.24 0. 1.0000 0. 0 4 -10 6.34 1.30 0. 1.0000 0. 0 4 -10 15.67 2.27 0. 1.0000 0. 0 -4 10 9.03 1.35 0. 1.0000 0. 0 4 10 11.05 1.60 0. 1.0000 0. 0 4 10 9.39 1.36 0. 1.0000 0. 1 4 -10 16.52 1.72 0. 1.0000 0. -1 -4 -10 16.09 1.62 0. 1.0000 0. 1 4 -10 15.97 2.22 0. 1.0000 0. -1 -4 -10 14.71 1.72 0. 1.0000 0. 1 4 10 15.73 1.85 0. 1.0000 0. -1 -4 10 13.14 1.76 0. 1.0000 0. -1 -4 10 18.72 1.68 0. 1.0000 0. 1 4 10 15.83 2.12 0. 1.0000 0. -2 -4 -10 17.32 1.76 0. 1.0000 0. -2 -4 -10 18.40 1.68 0. 1.0000 0. 2 4 -10 19.35 1.79 0. 1.0000 0. 2 4 -10 17.25 2.19 0. 1.0000 0. 2 4 10 20.76 2.30 0. 1.0000 0. -2 -4 10 19.38 1.64 0. 1.0000 0. 2 4 10 18.42 1.86 0. 1.0000 0. -2 -4 10 18.91 1.82 0. 1.0000 0. 3 4 -10 17.23 1.83 0. 1.0000 0. -3 -4 -10 19.03 1.69 0. 1.0000 0. -3 -4 -10 17.60 1.88 0. 1.0000 0. 3 4 10 17.28 2.48 0. 1.0000 0. 3 4 10 17.07 1.81 0. 1.0000 0. -4 -4 -10 -2.20 1.19 0. 1.0000 0. -4 -4 -10 1.21 0.52 0. 1.0000 0. -5 -3 -10 14.09 0.46 0. 1.0000 0. -3 5 -10 9.82 1.80 0. 1.0000 0. 3 -5 10 16.48 1.85 0. 1.0000 0. 3 -5 10 9.31 1.27 0. 1.0000 0. -2 5 -10 9.68 1.77 0. 1.0000 0. -2 5 -10 10.29 1.37 0. 1.0000 0. 2 -5 -10 11.53 1.51 0. 1.0000 0. 2 -5 -10 12.29 1.54 0. 1.0000 0. -2 5 10 13.03 1.74 0. 1.0000 0. 2 -5 10 10.66 1.49 0. 1.0000 0. 2 -5 10 11.14 1.38 0. 1.0000 0. -1 5 -10 10.92 1.78 0. 1.0000 0. 1 -5 -10 8.74 1.30 0. 1.0000 0. 1 -5 -10 7.50 1.37 0. 1.0000 0. -1 5 -10 6.75 1.24 0. 1.0000 0. -1 5 10 9.65 1.72 0. 1.0000 0. -1 5 10 8.22 1.42 0. 1.0000 0. 1 -5 10 9.99 1.29 0. 1.0000 0. 1 -5 10 8.37 1.40 0. 1.0000 0. 0 5 -10 2.72 1.16 0. 1.0000 0. 0 -5 -10 1.73 1.12 0. 1.0000 0. 0 -5 -10 4.39 1.18 0. 1.0000 0. 0 5 -10 4.34 1.65 0. 1.0000 0. 0 -5 10 4.43 1.31 0. 1.0000 0. 0 -5 10 4.79 1.31 0. 1.0000 0. 0 5 10 4.28 1.27 0. 1.0000 0. 0 5 10 5.64 1.58 0. 1.0000 0. -1 -5 -10 11.55 1.50 0. 1.0000 0. 1 5 -10 8.98 1.78 0. 1.0000 0. -1 -5 -10 8.84 1.30 0. 1.0000 0. 1 5 -10 8.47 1.32 0. 1.0000 0. 1 5 10 11.57 1.68 0. 1.0000 0. 1 5 10 6.31 1.40 0. 1.0000 0. -1 -5 10 10.19 1.39 0. 1.0000 0. -1 -5 10 8.02 1.32 0. 1.0000 0. -2 -5 -10 9.09 1.35 0. 1.0000 0. -2 -5 -10 10.01 1.30 0. 1.0000 0. 2 5 -10 11.48 1.38 0. 1.0000 0. 2 5 -10 12.59 1.86 0. 1.0000 0. -2 -5 10 11.88 1.57 0. 1.0000 0. 2 5 10 9.37 1.46 0. 1.0000 0. -2 -5 10 10.20 1.40 0. 1.0000 0. 3 5 -10 7.02 1.34 0. 1.0000 0. -3 -5 -10 8.70 1.26 0. 1.0000 0. -3 -5 -10 10.07 1.39 0. 1.0000 0. 3 5 10 9.43 1.44 0. 1.0000 0. 0 -1 -11 3.59 1.15 0. 1.0000 0. 0 -1 -11 1.65 1.06 0. 1.0000 0. 0 1 11 0.81 1.18 0. 1.0000 0. 0 1 11 4.47 1.51 0. 1.0000 0. -1 -1 -11 2.41 1.15 0. 1.0000 0. 1 -1 -11 4.93 1.21 0. 1.0000 0. -1 -1 -11 2.98 1.11 0. 1.0000 0. 1 -1 -11 4.41 1.12 0. 1.0000 0. 1 1 11 1.72 1.45 0. 1.0000 0. -1 1 11 2.68 1.27 0. 1.0000 0. 1 1 11 -0.77 1.32 0. 1.0000 0. -1 1 11 1.58 1.50 0. 1.0000 0. 1 -2 -11 2.33 1.10 0. 1.0000 0. -2 -1 -11 3.18 1.18 0. 1.0000 0. 1 -2 -11 3.53 1.19 0. 1.0000 0. -2 -1 -11 3.54 1.14 0. 1.0000 0. -1 2 11 1.66 1.26 0. 1.0000 0. -1 2 11 7.05 1.62 0. 1.0000 0. 2 1 11 2.41 1.33 0. 1.0000 0. 0 -2 -11 3.25 1.14 0. 1.0000 0. 0 -2 -11 2.38 1.12 0. 1.0000 0. 0 2 11 2.07 1.27 0. 1.0000 0. 0 2 11 7.75 1.61 0. 1.0000 0. -1 -2 -11 4.28 1.11 0. 1.0000 0. 2 -1 -11 2.16 1.28 0. 1.0000 0. -1 -2 -11 1.61 1.15 0. 1.0000 0. 1 2 11 0.72 1.36 0. 1.0000 0. 1 2 11 4.49 1.52 0. 1.0000 0. -2 1 11 2.49 1.54 0. 1.0000 0. -2 1 11 1.99 0.81 0. 1.0000 0. 0 -3 -11 0.89 1.15 0. 1.0000 0. -512 # 4233 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 0.3463(2) 0.0243 1.0000 Uani S T . . . . C1 C 0.2633(11) 0.5000 0.5000 0.0395 1.0000 Uani DS TU . . . . C2 C 0.1267(11) 0.5000 0.5000 0.0318 1.0000 Uani DS TU . . . . C3 C 0.0630(4) 0.5000 0.3768(9) 0.0506 1.0000 Uani DS TU . . . . C4 C 0.4118(6) 0.4118(6) 0.0801(5) 0.0363 0.3750 Uani DS U . . . . C5 C 0.5000 0.3790(9) 0.0788(5) 0.0336 0.3750 Uani DS U . . . . N1 N 0.5000 0.5000 0.1359 0.0202 1.0000 Uani D U . . . . O1 O 0.3160(8) 0.5000 0.3847(7) 0.0427 1.0000 Uani DS TU . . . . H13 H 0.3308 0.4395 0.1007 0.0468 0.3750 Uiso R . . . . . H51 H 0.5714 0.3370 0.1104 0.0403 0.3750 Uiso R . . . . . H53 H 0.4287 0.3370 0.1104 0.0403 0.3750 Uiso R . . . . . H32 H 0.1059 0.5000 0.2920 0.0598 1.0000 Uiso RS . . . . . 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 0.0269(13) 0.0269(13) 0.0192(12) 0.0000 0.0000 0.0000 C1 0.025(5) 0.050(11) 0.044(4) 0.0000 0.0000 0.0000 C2 0.025(4) 0.036(10) 0.034(4) 0.0000 0.0000 0.0000 C3 0.028(5) 0.090(11) 0.034(5) 0.0000 -0.001(3) 0.0000 C4 0.0444 0.0444 0.0200 0.0003 0.0003 -0.0220 C5 0.0634 0.0231 0.0143 -0.0010 0.0000 0.0000 N1 0.0221 0.0221 0.0164 0.0000 0.0000 0.0000 O1 0.020(4) 0.066(7) 0.042(4) 0.0000 -0.003(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 79.52(19) yes Zn1 2_666 Zn1 . O1 5_665 79.52(19) yes O1 3_655 Zn1 . O1 5_665 88.10(7) yes Zn1 2_666 Zn1 . O1 7_565 79.52(19) yes O1 3_655 Zn1 . O1 7_565 159.0(4) yes O1 5_665 Zn1 . O1 7_565 88.10(7) yes Zn1 2_666 Zn1 . O1 . 79.52(19) yes O1 3_655 Zn1 . O1 . 88.10(7) yes O1 5_665 Zn1 . O1 . 159.0(4) yes O1 7_565 Zn1 . O1 . 88.10(7) yes Zn1 2_666 Zn1 . N1 . 179.99 yes O1 3_655 Zn1 . N1 . 100.48(19) yes O1 5_665 Zn1 . N1 . 100.48(19) yes O1 7_565 Zn1 . N1 . 100.48(19) yes O1 . Zn1 . N1 . 100.48(19) yes O1 6_556 C1 . C2 . 117.3(6) yes O1 6_556 C1 . O1 . 125.5(12) yes C2 . C1 . O1 . 117.3(6) yes C1 . C2 . C3 6_556 120.3(5) yes C1 . C2 . C3 . 120.3(5) yes C3 6_556 C2 . C3 . 119.5(11) yes C2 . C3 . C3 5_565 120.3(5) yes C2 . C3 . H32 . 120.0 no C3 5_565 C3 . H32 . 119.7 no C4 6_555 C4 . H13 11_555 102.0 no C4 6_555 C4 . H53 11_555 109.2 no H13 11_555 C4 . H53 11_555 114.5 no C4 6_555 C4 . H51 9_655 109.3 no H13 11_555 C4 . H51 9_655 9.4 no H53 11_555 C4 . H51 9_655 105.8 no C4 6_555 C4 . H51 7_565 109.3 no H13 11_555 C4 . H51 7_565 114.4 no H53 11_555 C4 . H51 7_565 0.1 no H51 9_655 C4 . H51 7_565 105.7 no C4 6_555 C4 . N1 . 111.6(2) yes H13 11_555 C4 . N1 . 108.9 no H53 11_555 C4 . N1 . 110.4 no H51 9_655 C4 . N1 . 110.4 no H51 7_565 C4 . N1 . 110.4 no C4 6_555 C4 . H13 . 102.0 no H13 11_555 C4 . H13 . 122.8 no H53 11_555 C4 . H13 . 9.4 no H51 9_655 C4 . H13 . 114.4 no H51 7_565 C4 . H13 . 9.4 no C4 6_555 C4 . H53 . 109.2 no H13 11_555 C4 . H53 . 9.4 no H53 11_555 C4 . H53 . 105.9 no H51 9_655 C4 . H53 . 0.1 no H51 7_565 C4 . H53 . 105.8 no N1 . C4 . H13 . 108.9 no N1 . C4 . H53 . 110.4 no H13 . C4 . H53 . 114.5 no C5 6_555 C5 . H51 9_655 108.6 no C5 6_555 C5 . H53 9_655 108.7 no H51 9_655 C5 . H53 9_655 109.4 no C5 6_555 C5 . H51 . 108.6 no H51 9_655 C5 . H51 . 109.5 no H53 9_655 C5 . H51 . 0.0 no C5 6_555 C5 . H53 . 108.7 no H51 9_655 C5 . H53 . 0.0 no H53 9_655 C5 . H53 . 109.4 no H51 . C5 . H53 . 109.4 no C5 6_555 C5 . N1 . 112.7(2) yes H51 9_655 C5 . N1 . 108.7 no H53 9_655 C5 . N1 . 108.7 no H51 . C5 . N1 . 108.7 no H53 . C5 . N1 . 108.7 no C4 5_665 N1 . C4 . 136.8(5) yes C4 5_665 N1 . C4 3_655 82.21(16) yes C4 . N1 . C4 3_655 82.21(16) yes C4 5_665 N1 . C4 13_565 82.21(16) yes C4 . N1 . C4 13_565 82.21(16) yes C4 3_655 N1 . C4 13_565 136.8(5) yes C4 5_665 N1 . C5 3_655 41.54(5) yes C4 . N1 . C5 3_655 117.7(2) yes C4 3_655 N1 . C5 3_655 41.54(5) yes C4 13_565 N1 . C5 3_655 117.7(2) yes C4 5_665 N1 . C5 5_665 41.54(5) yes C4 . N1 . C5 5_665 117.7(2) yes C4 3_655 N1 . C5 5_665 117.7(2) yes C4 13_565 N1 . C5 5_665 41.54(5) yes C5 3_655 N1 . C5 5_665 81.46(17) yes C4 5_665 N1 . C5 11_555 117.7(2) yes C4 . N1 . C5 11_555 41.54(5) yes C4 3_655 N1 . C5 11_555 117.7(2) yes C4 13_565 N1 . C5 11_555 41.54(5) yes C5 3_655 N1 . C5 11_555 134.7(5) yes C4 5_665 N1 . Zn1 . 111.6(2) yes C4 . N1 . Zn1 . 111.6(2) yes C4 3_655 N1 . Zn1 . 111.6(2) yes C4 13_565 N1 . Zn1 . 111.6(2) yes C5 3_655 N1 . Zn1 . 112.7(2) yes C4 5_665 N1 . C5 . 117.7(2) yes C4 . N1 . C5 . 41.54(5) yes C4 3_655 N1 . C5 . 41.54(5) yes C4 13_565 N1 . C5 . 117.7(2) yes C5 3_655 N1 . C5 . 81.46(17) yes C5 5_665 N1 . C5 11_555 81.46(17) yes C5 5_665 N1 . Zn1 . 112.7(2) yes C5 11_555 N1 . Zn1 . 112.7(2) yes C5 5_665 N1 . C5 . 134.7(5) yes C5 11_555 N1 . C5 . 81.46(17) yes Zn1 . N1 . C5 . 112.7(2) yes Zn1 . O1 . C1 . 127.7(7) yes C5 . H51 . C4 9_655 67.7 no C5 . H53 . C4 . 67.7 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 2.991(4) yes Zn1 . O1 3_655 2.056(8) yes Zn1 . O1 5_665 2.056(8) yes Zn1 . O1 7_565 2.056(8) yes Zn1 . O1 . 2.056(8) yes Zn1 . N1 . 2.047(2) yes C1 . O1 6_556 1.262(7) yes C1 . C2 . 1.501(9) yes C1 . O1 . 1.262(7) yes C2 . C3 6_556 1.388(7) yes C2 . C3 . 1.388(7) yes C3 . C3 5_565 1.384(9) yes C3 . H32 . 0.950 no C4 . C4 6_555 1.559(9) yes C4 . H13 11_555 0.962 no C4 . H53 11_555 0.893 no C4 . H51 9_655 0.892 no C4 . H51 7_565 0.892 no C4 . N1 . 1.473(9) yes C4 . H13 . 0.962 no C4 . H53 . 0.893 no C5 . C5 6_555 1.533(9) yes C5 . H51 9_655 0.961 no C5 . H53 9_655 0.960 no C5 . H51 . 0.961 no C5 . H53 . 0.960 no C5 . N1 . 1.440(9) yes 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 -0.020 720 211 '8.1 (C2 O H6)'