#------------------------------------------------------------------------------ #$Date: 2021-10-01 01:16:56 +0300 (Fri, 01 Oct 2021) $ #$Revision: 269405 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/47/1564778.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_1564778 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 11.9(C2 O H6)' _chemical_formula_sum 'C45.8 H97.4 N2 O19.9 Zn2' _chemical_formula_weight 1125.44 _space_group_IT_number 12 _space_group_name_Hall '-C 2y' _space_group_name_H-M_alt 'C 1 2/m 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _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 92.158(4) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 14.4123(12) _cell_length_b 16.3757(13) _cell_length_c 9.7030(4) _cell_measurement_reflns_used 2067 _cell_measurement_temperature 293 _cell_measurement_theta_max 23 _cell_measurement_theta_min 3 _cell_volume 2288.4(3) _computing_cell_refinement 'Apex2 (Bruker AXS, 2006)' _computing_data_collection 'Apex2 (Bruker AXS, 2006)' _computing_data_reduction 'SAINT (Siemens ,1995)' _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 1190000 _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full 0.673 _diffrn_measured_fraction_theta_max 0.636 _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 0.088 _diffrn_reflns_av_unetI/netI 0.087 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 8127 _diffrn_reflns_theta_full 17.446 _diffrn_reflns_theta_max 23.262 _diffrn_reflns_theta_min 2.781 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.14 _exptl_absorpt_correction_T_max 0.95 _exptl_absorpt_correction_T_min 0.70 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Siemens, 1996)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.633 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 1210.8 _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 1.34 _refine_diff_density_min -1.38 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.5129 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 44 _refine_ls_number_reflns 1038 _refine_ls_number_restraints 121 _refine_ls_R_factor_all 0.1699 _refine_ls_R_factor_gt 0.1332 _refine_ls_shift/su_max 0.0038954 _refine_ls_shift/su_mean 0.0005072 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.00P)^2^ +85.30P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.3100 _refine_ls_wR_factor_gt 0.2881 _refine_ls_wR_factor_ref 0.2762 _reflns_limit_h_max 13 _reflns_limit_h_min -14 _reflns_limit_k_max 14 _reflns_limit_k_min 0 _reflns_limit_l_max 10 _reflns_limit_l_min 0 _reflns_number_gt 824 _reflns_number_total 1089 _reflns_threshold_expression I>2.0\s(I) _oxford_diffrn_Wilson_B_factor 1.06 _oxford_diffrn_Wilson_scale 386.49 _oxford_refine_ls_r_factor_ref 0.1541 _oxford_refine_ls_scale 0.10530(10) _oxford_reflns_number_all 1089 _iucr_refine_instructions_details ; # # Punched on 25/05/21 at 21:50:58 # #LIST 12 BLOCK CONT SCALE CONT O ( 2 ,X'S,U[ISO]) UNTIL C ( 6 ) RIDE C ( 4,X'S) H ( 41,X'S) RIDE C ( 3,X'S) H ( 31,X'S) RIDE C ( 5,X'S) H ( 51,X'S) H ( 52,X'S) H ( 62,X'S) RIDE C ( 7,X'S) H ( 71,X'S) H ( 72,X'S) H ( 61,X'S) RIDE C ( 8,X'S) H ( 82,X'S) H ( 81,X'S) RIDE C ( 6,X'S) END # # Punched on 25/05/21 at 21:50:58 # #LIST 16 DIST 1.501,.01= C(1) TO C(2) DIST 1.247,.01= C(1) TO O(1) DIST 1.247,.01= C(1) TO O(2) DIST 1.368,.01= C(2) TO C(3) DIST 1.383,.01= C(2) TO C(4) DIST 1.383,.01= C(4) TO C(3,-1,2,1,0,1) DIST 1.383,.01= C(3) TO C(4,-1,2,1,0,1) DIST 1.472,.01= C(5) TO N(1) DIST 1.472,.01= C(6) TO N(1) DIST 1.472,.01= C(7) TO N(1) DIST 1.472,.01= C(8) TO N(1) DIST 1.523, 0.001 = C(8) TO C(5,-1,1,1) DIST 1.523, 0.001 = C(5) TO C(8,-2,1,1) DIST 1.523, 0.001 = C(6) TO C(7,-2,1,1) DIST 1.523, 0.001 = C(7) TO C(6,-2,1,1) 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 = O(2) TO C(1) VIBR .0, 0.00200 = O(2) TO C(2) VIBR .0, 0.00200 = O(2) TO C(4) VIBR .0, 0.00500 = C(2) TO C(1) VIBR .0, 0.00500 = C(4) TO C(1) VIBR .0, 0.00500 = C(4) TO C(2) VIBR .0, 0.00200 = O(1) TO C(1) VIBR .0, 0.00200 = O(1) TO C(3) VIBR .0, 0.00200 = O(1) TO C(2) VIBR .0, 0.00500 = C(3) TO C(1) VIBR .0, 0.00500 = C(2) TO C(1) VIBR .0, 0.00500 = C(2) TO C(3) VIBR .0, 0.00200 = N(1) TO C(6,2) VIBR .0, 0.00200 = N(1) TO C(7,2) VIBR .0, 0.00200 = N(1) TO C(5) VIBR .0, 0.00200 = N(1) TO C(7) VIBR .0, 0.00200 = N(1) TO C(8) VIBR .0, 0.00200 = N(1) TO C(6) VIBR .0, 0.00500 = C(7,2) TO C(6,2) VIBR .0, 0.00500 = C(5) TO C(6,2) VIBR .0, 0.00500 = C(5) TO C(7,2) VIBR .0, 0.00500 = C(7) TO C(6,2) VIBR .0, 0.00500 = C(7) TO C(7,2) VIBR .0, 0.00500 = C(7) TO C(5) VIBR .0, 0.00500 = C(8) TO C(6,2) VIBR .0, 0.00500 = C(8) TO C(7,2) VIBR .0, 0.00500 = C(8) TO C(5) VIBR .0, 0.00500 = C(8) TO C(7) VIBR .0, 0.00500 = C(6) TO C(6,2) VIBR .0, 0.00500 = C(6) TO C(7,2) VIBR .0, 0.00500 = C(6) TO C(5) VIBR .0, 0.00500 = C(6) TO C(7) VIBR .0, 0.00500 = C(6) TO C(8) VIBR .0, 0.00200 = C(4) TO C(3,-1,2,1,0,1) VIBR .0, 0.00200 = C(4) TO C(2) VIBR .0, 0.00200 = C(4) TO C(1) VIBR .0, 0.00500 = C(2) TO C(3,-1,2,1,0,1) VIBR .0, 0.00500 = C(1) TO C(3,-1,2,1,0,1) VIBR .0, 0.00500 = C(1) TO C(2) VIBR .0, 0.00500 = O(2) TO C(3,-1,2,1,0,1) VIBR .0, 0.00500 = O(2) TO C(2) VIBR .0, 0.00500 = O(2) TO C(1) VIBR .0, 0.00200 = C(2) TO C(1) VIBR .0, 0.00200 = C(2) TO C(3) VIBR .0, 0.00500 = C(1) TO C(4) VIBR .0, 0.00500 = C(3) TO C(4) VIBR .0, 0.00500 = C(3) TO C(1) VIBR .0, 0.00500 = O(2) TO C(4) VIBR .0, 0.00500 = O(2) TO C(1) VIBR .0, 0.00500 = O(2) TO C(3) VIBR .0, 0.00500 = O(1) TO C(4) VIBR .0, 0.00500 = O(1) TO C(1) VIBR .0, 0.00500 = O(1) TO C(3) VIBR .0, 0.00500 = O(1) TO O(2) VIBR .0, 0.00200 = C(1) TO C(3) VIBR .0, 0.00500 = O(1) TO C(2) VIBR .0, 0.00500 = O(2) TO C(2) VIBR .0, 0.00500 = O(2) TO O(1) VIBR .0, 0.00500 = C(3) TO C(2) VIBR .0, 0.00500 = C(3) TO O(1) VIBR .0, 0.00500 = C(3) TO O(2) VIBR .0, 0.00500 = C(4) TO C(2) VIBR .0, 0.00500 = C(4) TO O(1) VIBR .0, 0.00500 = C(4) TO O(2) VIBR .0, 0.00500 = C(4) TO C(3) VIBR .0, 0.00500 = C(2) TO C(4,-1,2,1,0,1) VIBR .0, 0.00500 = O(1) TO C(4,-1,2,1,0,1) VIBR .0, 0.00500 = O(1) TO C(2) VIBR .0, 0.00500 = C(1) TO C(4,-1,2,1,0,1) VIBR .0, 0.00500 = C(1) TO C(2) VIBR .0, 0.00500 = C(1) TO O(1) VIBR .0, 0.00200 = C(5) TO C(8,-1,1,1) VIBR .0, 0.00200 = C(5) TO C(6,2) VIBR .0, 0.00200 = C(5) TO C(6) VIBR .0, 0.00500 = N(1) TO C(8,-1,1,1) VIBR .0, 0.00500 = C(6,2) TO C(8,-1,1,1) VIBR .0, 0.00500 = C(6,2) TO N(1) VIBR .0, 0.00500 = C(6) TO C(8,-1,1,1) VIBR .0, 0.00500 = C(6) TO N(1) VIBR .0, 0.00500 = C(6) TO C(6,2) VIBR .0, 0.00200 = C(7) TO C(6,-2,1,1) VIBR .0, 0.00200 = C(7) TO C(8) VIBR .0, 0.00200 = C(7) TO C(6) VIBR .0, 0.00500 = N(1) TO C(6,-2,1,1) VIBR .0, 0.00500 = C(8) TO C(6,-2,1,1) VIBR .0, 0.00500 = C(8) TO N(1) VIBR .0, 0.00500 = C(6) TO C(6,-2,1,1) VIBR .0, 0.00500 = C(6) TO N(1) VIBR .0, 0.00500 = C(6) TO C(8) VIBR .0, 0.00500 = C(7,2) TO C(5,-1,1,1) VIBR .0, 0.00500 = C(7) TO C(5,-1,1,1) VIBR .0, 0.00500 = C(7) TO C(7,2) VIBR .0, 0.00500 = N(1) TO C(5,-1,1,1) VIBR .0, 0.00500 = N(1) TO C(7,2) VIBR .0, 0.00500 = N(1) TO C(7) VIBR .0, 0.00500 = N(1) TO C(7,-2,1,1) VIBR .0, 0.00500 = C(5) TO C(7,-2,1,1) VIBR .0, 0.00500 = C(5) TO N(1) VIBR .0, 0.00500 = C(7) TO C(7,-2,1,1) VIBR .0, 0.00500 = C(7) TO N(1) VIBR .0, 0.00500 = C(7) TO C(5) REM DELU END (DO NOT REMOVE THIS LINE) REM THERMSIM START (DO NOT REMOVE THIS LINE) U(IJ) .0, 0.04000 = O(2) TO C(1) U(IJ) .0, 0.04000 = O(2) TO C(2) U(IJ) .0, 0.04000 = O(2) TO C(4) U(IJ) .0, 0.04000 = O(1) TO C(1) U(IJ) .0, 0.04000 = O(1) TO C(3) U(IJ) .0, 0.04000 = O(1) TO C(2) U(IJ) .0, 0.04000 = N(1) TO C(6,2) U(IJ) .0, 0.04000 = N(1) TO C(7,2) U(IJ) .0, 0.04000 = N(1) TO C(5) U(IJ) .0, 0.04000 = N(1) TO C(7) U(IJ) .0, 0.04000 = N(1) TO C(8) U(IJ) .0, 0.04000 = N(1) TO C(6) U(IJ) .0, 0.04000 = C(4) TO C(3,-1,2,1,0,1) U(IJ) .0, 0.04000 = C(4) TO C(2) U(IJ) .0, 0.04000 = C(4) TO C(1) U(IJ) .0, 0.04000 = C(2) TO C(1) U(IJ) .0, 0.04000 = C(2) TO C(3) U(IJ) .0, 0.04000 = C(1) TO C(3) U(IJ) .0, 0.04000 = C(5) TO C(8,-1,1,1) U(IJ) .0, 0.04000 = C(5) TO C(6,2) U(IJ) .0, 0.04000 = C(5) TO C(6) U(IJ) .0, 0.04000 = C(7) TO C(6,-2,1,1) U(IJ) .0, 0.04000 = C(7) TO C(8) U(IJ) .0, 0.04000 = C(7) TO C(6) REM THERMSIM END (DO NOT REMOVE THIS LINE) PLANAR 0.0010000 O(2) O(1) C(4) C(2) C(1) C(3) PLANAR 0.010000 ZN(1) N(1) C(7) C(6,-2,1,1) END ; _cod_data_source_file d1sc03108b2.cif _cod_data_source_block 1_EtOH_119GPa _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_sg_symbol_H-M 'C 2/m ' _cod_original_formula_sum 'C45.8 H97.4 O19.9 N2 Zn2' _cod_database_code 1564778 _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 -4 -2 0 428.22 21.43 0. 1.0000 0. -4 -2 0 395.40 21.31 0. 1.0000 0. 4 2 0 391.23 21.26 0. 1.0000 0. 4 2 0 411.72 21.23 0. 1.0000 0. 1 3 0 50.33 2.47 0. 1.0000 0. -3 -3 0 9894.69 479.39 0. 1.0000 0. -3 -3 0 9999.99 479.03 0. 1.0000 0. -3 -3 0 9439.88 479.24 0. 1.0000 0. 3 3 0 9854.68 479.10 0. 1.0000 0. 3 3 0 9895.46 479.12 0. 1.0000 0. 3 3 0 9765.08 478.98 0. 1.0000 0. -5 -3 0 476.31 25.59 0. 1.0000 0. -5 -3 0 493.43 25.77 0. 1.0000 0. 5 3 0 471.78 25.27 0. 1.0000 0. 5 3 0 502.72 25.63 0. 1.0000 0. -7 -3 0 466.09 30.74 0. 1.0000 0. 7 3 0 606.83 29.13 0. 1.0000 0. -2 -4 0 180.58 10.71 0. 1.0000 0. -2 -4 0 204.16 10.57 0. 1.0000 0. 2 4 0 176.03 10.01 0. 1.0000 0. 2 4 0 160.60 9.94 0. 1.0000 0. -4 -4 0 2727.84 136.73 0. 1.0000 0. -4 -4 0 2865.27 136.46 0. 1.0000 0. -4 -4 0 2827.57 136.41 0. 1.0000 0. -4 -4 0 2749.96 136.64 0. 1.0000 0. 4 4 0 2850.73 136.48 0. 1.0000 0. 4 4 0 2673.58 136.25 0. 1.0000 0. 4 4 0 2763.99 136.24 0. 1.0000 0. 4 4 0 2760.87 136.41 0. 1.0000 0. -6 -4 0 884.13 48.04 0. 1.0000 0. -6 -4 0 985.12 48.38 0. 1.0000 0. 6 4 0 967.33 48.00 0. 1.0000 0. 6 4 0 948.09 48.16 0. 1.0000 0. -8 -4 0 128.24 14.68 0. 1.0000 0. 8 4 0 160.26 14.68 0. 1.0000 0. -3 -5 0 443.75 25.08 0. 1.0000 0. -3 -5 0 481.69 25.33 0. 1.0000 0. -3 -5 0 490.95 24.45 0. 1.0000 0. 3 5 0 490.61 24.31 0. 1.0000 0. 3 5 0 466.95 24.38 0. 1.0000 0. 3 5 0 448.16 24.45 0. 1.0000 0. -5 -5 0 2991.72 149.33 0. 1.0000 0. -5 -5 0 3036.13 149.74 0. 1.0000 0. -5 -5 0 3340.34 149.53 0. 1.0000 0. -5 -5 0 2996.37 149.75 0. 1.0000 0. 5 5 0 3020.51 149.28 0. 1.0000 0. 5 5 0 3143.83 149.47 0. 1.0000 0. 5 5 0 2866.53 149.13 0. 1.0000 0. 5 5 0 2895.05 149.07 0. 1.0000 0. -7 -5 0 406.22 24.25 0. 1.0000 0. -7 -5 0 417.89 23.68 0. 1.0000 0. 7 5 0 435.61 23.64 0. 1.0000 0. 7 5 0 379.80 23.41 0. 1.0000 0. 9 5 0 132.43 15.92 0. 1.0000 0. -4 -6 0 1697.18 83.75 0. 1.0000 0. -4 -6 0 1646.30 82.84 0. 1.0000 0. -4 -6 0 1755.66 83.97 0. 1.0000 0. 4 6 0 1653.10 82.87 0. 1.0000 0. 4 6 0 1601.05 82.87 0. 1.0000 0. 4 6 0 1680.30 83.06 0. 1.0000 0. -6 -6 0 1665.03 82.11 0. 1.0000 0. -6 -6 0 1636.39 82.05 0. 1.0000 0. -6 -6 0 1573.22 82.38 0. 1.0000 0. -6 -6 0 1654.84 82.81 0. 1.0000 0. 6 6 0 1713.72 82.20 0. 1.0000 0. 6 6 0 1677.41 81.72 0. 1.0000 0. 6 6 0 1553.40 81.53 0. 1.0000 0. 6 6 0 1674.20 82.07 0. 1.0000 0. -8 -6 0 303.07 21.24 0. 1.0000 0. -8 -6 0 295.33 22.22 0. 1.0000 0. 8 6 0 321.97 19.98 0. 1.0000 0. 8 6 0 292.01 20.31 0. 1.0000 0. 3 7 0 1482.13 73.81 0. 1.0000 0. -5 -7 0 407.21 25.52 0. 1.0000 0. -5 -7 0 440.53 25.80 0. 1.0000 0. -5 -7 0 443.02 24.04 0. 1.0000 0. 5 7 0 450.15 23.76 0. 1.0000 0. 5 7 0 421.65 23.81 0. 1.0000 0. 5 7 0 430.98 24.60 0. 1.0000 0. 5 7 0 429.72 23.71 0. 1.0000 0. -7 -7 0 1153.06 61.74 0. 1.0000 0. -7 -7 0 1220.25 60.80 0. 1.0000 0. 7 7 0 1170.75 60.38 0. 1.0000 0. 7 7 0 1190.26 60.82 0. 1.0000 0. -4 -8 0 236.38 15.59 0. 1.0000 0. 4 8 0 178.74 14.17 0. 1.0000 0. -6 -8 0 519.50 28.16 0. 1.0000 0. -6 -8 0 503.05 29.64 0. 1.0000 0. 6 8 0 439.41 27.30 0. 1.0000 0. 6 8 0 540.50 28.52 0. 1.0000 0. -4 -10 0 304.73 21.98 0. 1.0000 0. 4 10 0 300.22 22.07 0. 1.0000 0. 5 11 0 42.70 13.11 0. 1.0000 0. -2 0 -1 14.04 2.03 0. 1.0000 0. 2 0 1 11.35 2.21 0. 1.0000 0. 2 0 1 10.19 1.78 0. 1.0000 0. -3 -1 1 100.60 6.87 0. 1.0000 0. -3 -1 1 97.31 7.03 0. 1.0000 0. 3 1 -1 92.51 6.26 0. 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32.19 0. 1.0000 0. -2 -4 9 2.11 24.12 0. 1.0000 0. 2 -4 -9 65.68 24.39 0. 1.0000 0. -2 4 9 105.72 28.83 0. 1.0000 0. -2 4 9 67.63 19.18 0. 1.0000 0. 2 4 -9 60.54 22.42 0. 1.0000 0. 2 4 -9 88.14 23.87 0. 1.0000 0. 0 -4 -9 275.13 32.73 0. 1.0000 0. 0 -4 9 305.39 40.07 0. 1.0000 0. 0 -4 -9 232.47 29.68 0. 1.0000 0. 0 -4 9 228.50 32.02 0. 1.0000 0. 0 4 -9 231.54 30.31 0. 1.0000 0. 0 4 9 270.27 27.70 0. 1.0000 0. 0 4 -9 313.70 30.18 0. 1.0000 0. 0 4 9 279.68 24.58 0. 1.0000 0. 2 -4 9 155.12 24.52 0. 1.0000 0. 2 -4 9 122.81 31.01 0. 1.0000 0. -2 -4 -9 96.67 25.92 0. 1.0000 0. -2 -4 -9 112.49 21.43 0. 1.0000 0. 2 4 9 101.97 18.32 0. 1.0000 0. 2 4 9 92.84 20.27 0. 1.0000 0. -4 -4 -9 27.07 21.84 0. 1.0000 0. -4 -4 -9 33.72 24.39 0. 1.0000 0. 4 4 9 3.05 21.42 0. 1.0000 0. 4 4 9 37.74 18.38 0. 1.0000 0. -6 -4 -9 81.82 29.00 0. 1.0000 0. -6 -4 -9 35.49 23.54 0. 1.0000 0. 6 4 9 36.40 20.77 0. 1.0000 0. 6 4 9 65.59 23.51 0. 1.0000 0. -7 -5 9 -4.38 28.73 0. 1.0000 0. -7 -5 9 -15.66 23.85 0. 1.0000 0. 7 5 -9 14.70 22.20 0. 1.0000 0. 7 5 -9 24.39 24.16 0. 1.0000 0. -5 -5 9 -19.14 24.60 0. 1.0000 0. -5 -5 9 -17.78 29.35 0. 1.0000 0. 5 5 -9 5.79 21.18 0. 1.0000 0. 5 5 -9 29.25 23.31 0. 1.0000 0. -3 -5 9 113.99 27.98 0. 1.0000 0. -3 -5 9 86.28 35.15 0. 1.0000 0. 3 5 -9 112.29 26.31 0. 1.0000 0. 3 5 -9 87.85 25.60 0. 1.0000 0. -1 -5 9 247.61 31.25 0. 1.0000 0. -1 -5 9 273.28 38.22 0. 1.0000 0. 1 5 -9 253.17 30.67 0. 1.0000 0. 1 5 -9 261.90 29.42 0. 1.0000 0. -1 -5 -9 192.80 26.21 0. 1.0000 0. -1 -5 -9 211.80 25.46 0. 1.0000 0. 1 -5 9 142.79 26.52 0. 1.0000 0. 1 -5 9 105.63 35.72 0. 1.0000 0. -1 5 -9 174.80 24.64 0. 1.0000 0. 1 5 9 189.01 24.96 0. 1.0000 0. 1 5 9 206.47 24.99 0. 1.0000 0. -3 -5 -9 48.44 22.36 0. 1.0000 0. -3 -5 -9 52.66 25.83 0. 1.0000 0. 3 -5 9 86.49 5.34 0. 1.0000 0. 3 5 9 84.25 19.53 0. 1.0000 0. 3 5 9 78.08 21.30 0. 1.0000 0. -5 -5 -9 39.19 25.04 0. 1.0000 0. -5 -5 -9 22.01 25.80 0. 1.0000 0. 5 5 9 6.63 24.17 0. 1.0000 0. 5 5 9 56.28 20.23 0. 1.0000 0. -7 -5 -9 88.37 29.95 0. 1.0000 0. -7 -5 -9 79.68 25.16 0. 1.0000 0. 7 5 9 135.54 25.37 0. 1.0000 0. 7 5 9 65.54 21.35 0. 1.0000 0. -6 -6 9 4.41 32.52 0. 1.0000 0. -6 -6 9 8.45 23.81 0. 1.0000 0. 6 6 -9 -2.52 21.17 0. 1.0000 0. 6 6 -9 30.26 25.42 0. 1.0000 0. -4 -6 9 -8.85 25.84 0. 1.0000 0. -4 -6 9 15.61 32.85 0. 1.0000 0. 4 6 -9 -9.73 23.27 0. 1.0000 0. 4 6 -9 22.63 23.41 0. 1.0000 0. -2 -6 9 115.03 26.79 0. 1.0000 0. -2 -6 9 132.96 35.29 0. 1.0000 0. 2 6 -9 106.56 25.19 0. 1.0000 0. 2 6 -9 155.55 24.43 0. 1.0000 0. 0 -6 9 109.01 34.33 0. 1.0000 0. 0 -6 9 157.47 28.26 0. 1.0000 0. 0 6 -9 108.71 22.99 0. 1.0000 0. 0 6 -9 124.80 25.43 0. 1.0000 0. 0 6 9 109.37 21.86 0. 1.0000 0. 2 -6 9 78.56 8.17 0. 1.0000 0. -2 -6 -9 122.71 26.85 0. 1.0000 0. 2 6 9 142.87 24.64 0. 1.0000 0. 2 6 9 145.25 20.25 0. 1.0000 0. -4 -6 -9 15.12 22.84 0. 1.0000 0. -4 -6 -9 32.17 25.37 0. 1.0000 0. 4 6 9 13.55 18.08 0. 1.0000 0. 4 6 9 27.88 21.83 0. 1.0000 0. -6 -6 -9 88.56 27.84 0. 1.0000 0. -6 -6 -9 105.65 27.83 0. 1.0000 0. 6 6 9 65.76 21.85 0. 1.0000 0. 6 6 9 36.02 26.03 0. 1.0000 0. -5 -7 9 23.61 26.39 0. 1.0000 0. -5 -7 9 2.98 35.22 0. 1.0000 0. 5 7 -9 -6.32 23.16 0. 1.0000 0. 5 7 -9 25.43 23.82 0. 1.0000 0. -3 -7 9 139.39 34.44 0. 1.0000 0. -3 -7 9 92.40 27.58 0. 1.0000 0. 3 7 -9 69.94 22.34 0. 1.0000 0. 3 7 -9 106.36 24.50 0. 1.0000 0. -1 -7 9 149.42 33.36 0. 1.0000 0. -1 -7 9 73.59 26.01 0. 1.0000 0. 1 7 -9 131.59 24.96 0. 1.0000 0. 1 7 -9 128.21 22.15 0. 1.0000 0. 1 -7 9 16.28 13.65 0. 1.0000 0. 1 7 9 42.16 23.90 0. 1.0000 0. 1 7 9 56.23 14.12 0. 1.0000 0. -3 -7 -9 22.94 22.94 0. 1.0000 0. -3 -7 -9 57.68 25.51 0. 1.0000 0. 3 7 9 42.26 18.39 0. 1.0000 0. 3 7 9 15.39 23.89 0. 1.0000 0. -5 -7 -9 53.61 27.86 0. 1.0000 0. -5 -7 -9 73.74 24.04 0. 1.0000 0. 5 7 9 68.32 23.27 0. 1.0000 0. 5 7 9 42.15 20.00 0. 1.0000 0. -4 -8 9 57.91 27.05 0. 1.0000 0. -4 -8 9 108.52 34.44 0. 1.0000 0. 4 8 -9 84.45 22.72 0. 1.0000 0. 4 8 -9 69.86 26.09 0. 1.0000 0. -2 -8 9 9.39 27.39 0. 1.0000 0. -2 -8 9 80.34 32.83 0. 1.0000 0. 2 8 -9 62.33 25.00 0. 1.0000 0. 2 8 -9 31.32 21.27 0. 1.0000 0. 0 -8 9 5.30 19.22 0. 1.0000 0. -2 -8 -9 51.74 25.17 0. 1.0000 0. -2 -8 -9 30.46 25.01 0. 1.0000 0. 2 8 9 24.59 17.90 0. 1.0000 0. 2 8 9 37.18 24.99 0. 1.0000 0. -4 -8 -9 99.22 27.21 0. 1.0000 0. -4 -8 -9 117.19 27.72 0. 1.0000 0. 4 8 9 101.82 20.63 0. 1.0000 0. 4 8 9 83.30 26.62 0. 1.0000 0. -3 -9 9 20.83 27.90 0. 1.0000 0. -3 -9 9 22.66 34.31 0. 1.0000 0. 3 9 -9 18.81 21.29 0. 1.0000 0. 3 9 -9 23.45 25.38 0. 1.0000 0. -1 -9 9 2.45 21.83 0. 1.0000 0. 1 9 9 140.19 7.31 0. 1.0000 0. -3 -9 -9 83.59 28.08 0. 1.0000 0. -3 -9 -9 77.25 27.41 0. 1.0000 0. 3 9 9 75.82 19.48 0. 1.0000 0. 3 9 9 26.48 25.46 0. 1.0000 0. 0 -10 9 107.85 6.36 0. 1.0000 0. -6 0 10 -24.11 30.67 0. 1.0000 0. 6 0 -10 47.89 29.04 0. 1.0000 0. 6 0 -10 41.70 13.56 0. 1.0000 0. 4 0 -10 156.97 28.94 0. 1.0000 0. -4 0 10 129.87 29.39 0. 1.0000 0. 4 0 -10 204.53 30.14 0. 1.0000 0. -4 0 10 224.61 38.04 0. 1.0000 0. -2 0 10 124.44 33.27 0. 1.0000 0. -2 0 10 102.83 25.10 0. 1.0000 0. 2 0 -10 106.10 22.56 0. 1.0000 0. 2 0 -10 94.59 23.25 0. 1.0000 0. 0 0 -10 1.84 19.18 0. 1.0000 0. 0 0 -10 48.61 24.38 0. 1.0000 0. 0 0 10 -11.06 31.58 0. 1.0000 0. 0 0 10 -18.49 21.56 0. 1.0000 0. 4 0 10 112.33 26.60 0. 1.0000 0. 4 0 10 133.08 21.40 0. 1.0000 0. -4 0 -10 118.63 30.20 0. 1.0000 0. -4 0 -10 82.15 23.06 0. 1.0000 0. -5 -1 10 153.60 29.17 0. 1.0000 0. -5 -1 10 167.43 35.82 0. 1.0000 0. 5 1 -10 172.99 29.73 0. 1.0000 0. 5 1 -10 118.68 26.01 0. 1.0000 0. -5 1 10 91.16 32.03 0. 1.0000 0. 3 -1 -10 103.13 24.73 0. 1.0000 0. -3 -1 10 80.49 26.50 0. 1.0000 0. 3 -1 -10 155.97 29.55 0. 1.0000 0. -3 -1 10 53.66 31.19 0. 1.0000 0. -3 1 10 73.45 26.78 0. 1.0000 0. -3 1 10 66.19 34.35 0. 1.0000 0. 3 1 -10 62.93 22.67 0. 1.0000 0. 3 1 -10 80.17 24.02 0. 1.0000 0. -1 -1 10 5.33 20.03 0. 1.0000 0. 1 -1 -10 47.52 21.53 0. 1.0000 0. 1 -1 -10 40.09 20.17 0. 1.0000 0. -1 -1 10 126.75 35.30 0. 1.0000 0. -1 1 10 29.27 30.24 0. 1.0000 0. -1 1 10 22.98 22.47 0. 1.0000 0. 1 1 -10 5.44 17.57 0. 1.0000 0. 1 1 -10 26.15 26.56 0. 1.0000 0. 1 -1 10 142.31 34.06 0. 1.0000 0. 1 -1 10 152.18 27.93 0. 1.0000 0. -3 -1 -10 192.62 30.81 0. 1.0000 0. -3 -1 -10 122.68 25.02 0. 1.0000 0. 3 1 10 198.22 23.05 0. 1.0000 0. 3 1 10 167.27 24.95 0. 1.0000 0. 5 -1 10 110.14 24.46 0. 1.0000 0. -5 -1 -10 87.53 24.51 0. 1.0000 0. -5 -1 -10 143.72 31.59 0. 1.0000 0. 5 1 10 155.59 27.75 0. 1.0000 0. 5 1 10 102.19 21.68 0. 1.0000 0. -5 1 -10 144.73 26.52 0. 1.0000 0. -6 -2 10 188.76 40.34 0. 1.0000 0. -6 -2 10 138.32 29.11 0. 1.0000 0. 6 2 -10 212.27 31.34 0. 1.0000 0. 6 2 -10 114.12 27.20 0. 1.0000 0. -4 -2 10 106.60 27.42 0. 1.0000 0. -4 -2 10 124.15 29.25 0. 1.0000 0. 4 2 -10 157.70 26.46 0. 1.0000 0. -4 2 10 108.31 33.55 0. 1.0000 0. 4 2 -10 110.20 24.78 0. 1.0000 0. -2 -2 10 62.22 23.78 0. 1.0000 0. 2 -2 -10 77.37 29.30 0. 1.0000 0. 2 -2 -10 13.40 21.69 0. 1.0000 0. -2 -2 10 134.73 36.29 0. 1.0000 0. 2 2 -10 54.79 19.99 0. 1.0000 0. 2 2 -10 85.05 27.51 0. 1.0000 0. -2 2 10 73.80 35.53 0. 1.0000 0. -2 2 10 78.77 26.01 0. 1.0000 0. 0 -2 10 122.14 24.66 0. 1.0000 0. 0 -2 10 129.80 35.14 0. 1.0000 0. 0 2 -10 104.08 23.13 0. 1.0000 0. 0 2 -10 124.36 24.49 0. 1.0000 0. -2 -2 -10 65.60 24.84 0. 1.0000 0. 2 -2 10 25.41 44.56 0. 1.0000 0. -2 -2 -10 47.39 23.20 0. 1.0000 0. 2 2 10 70.93 20.09 0. 1.0000 0. -2 2 -10 12.61 32.76 0. 1.0000 0. 2 2 10 83.24 22.58 0. 1.0000 0. -4 -2 -10 132.02 25.19 0. 1.0000 0. -4 -2 -10 120.26 29.00 0. 1.0000 0. 4 2 10 126.22 23.96 0. 1.0000 0. 4 2 10 74.82 21.81 0. 1.0000 0. -5 -3 10 61.43 30.34 0. 1.0000 0. -5 -3 10 109.57 28.27 0. 1.0000 0. 5 3 -10 128.61 25.74 0. 1.0000 0. 5 3 -10 67.89 24.93 0. 1.0000 0. -3 -3 10 84.40 34.81 0. 1.0000 0. -3 -3 10 81.51 25.08 0. 1.0000 0. -3 3 10 104.35 32.34 0. 1.0000 0. 3 3 -10 99.94 28.17 0. 1.0000 0. 3 3 -10 41.19 20.85 0. 1.0000 0. -1 -3 10 110.95 27.07 0. 1.0000 0. -1 -3 10 147.74 36.39 0. 1.0000 0. 1 3 -10 128.99 25.38 0. 1.0000 0. 1 3 -10 149.26 24.80 0. 1.0000 0. 1 -3 10 190.46 35.30 0. 1.0000 0. -1 -3 -10 225.10 30.20 0. 1.0000 0. 1 -3 10 151.82 27.10 0. 1.0000 0. -1 -3 -10 187.93 23.24 0. 1.0000 0. -1 3 -10 171.95 24.71 0. 1.0000 0. -1 3 -10 133.62 24.91 0. 1.0000 0. 1 3 10 146.39 23.90 0. 1.0000 0. 1 3 10 165.22 22.49 0. 1.0000 0. -3 -3 -10 260.50 32.66 0. 1.0000 0. 3 3 10 97.08 22.69 0. 1.0000 0. 3 3 10 182.75 27.21 0. 1.0000 0. -4 -4 10 44.95 25.98 0. 1.0000 0. -4 -4 10 86.11 35.91 0. 1.0000 0. 4 4 -10 58.92 20.63 0. 1.0000 0. 4 4 -10 39.38 27.42 0. 1.0000 0. -2 -4 10 114.67 28.16 0. 1.0000 0. 2 4 -10 147.54 26.19 0. 1.0000 0. 0 -4 -10 152.18 28.11 0. 1.0000 0. 0 -4 10 104.36 34.03 0. 1.0000 0. 0 -4 -10 117.54 24.09 0. 1.0000 0. 0 -4 10 84.14 26.39 0. 1.0000 0. 0 4 -10 148.51 25.25 0. 1.0000 0. 0 4 -10 76.60 25.11 0. 1.0000 0. 0 4 10 133.08 25.91 0. 1.0000 0. 2 -4 10 108.02 26.81 0. 1.0000 0. -2 -4 -10 104.12 23.67 0. 1.0000 0. -2 -4 -10 98.80 27.60 0. 1.0000 0. 2 -4 10 35.54 22.22 0. 1.0000 0. 2 4 10 133.29 24.00 0. 1.0000 0. 2 4 10 106.78 20.99 0. 1.0000 0. -2 4 -10 76.89 23.62 0. 1.0000 0. -4 -4 -10 52.83 25.11 0. 1.0000 0. -4 -4 -10 140.52 29.87 0. 1.0000 0. 4 4 10 12.79 25.92 0. 1.0000 0. 4 4 10 56.84 21.01 0. 1.0000 0. -3 -5 10 101.40 26.90 0. 1.0000 0. -3 -5 10 94.05 35.18 0. 1.0000 0. 3 5 -10 133.45 25.84 0. 1.0000 0. 3 5 -10 73.50 25.37 0. 1.0000 0. -1 -5 10 161.93 29.79 0. 1.0000 0. -1 -5 10 200.67 39.97 0. 1.0000 0. 1 5 -10 172.23 28.82 0. 1.0000 0. -1 5 10 191.54 28.57 0. 1.0000 0. 1 5 -10 218.79 30.01 0. 1.0000 0. -1 5 10 252.25 11.40 0. 1.0000 0. -1 -5 -10 65.14 25.99 0. 1.0000 0. 1 -5 10 129.43 36.40 0. 1.0000 0. 1 -5 10 71.13 27.79 0. 1.0000 0. -1 -5 -10 140.43 27.59 0. 1.0000 0. 1 5 10 92.52 25.96 0. 1.0000 0. 1 5 10 112.81 22.20 0. 1.0000 0. -1 5 -10 81.04 24.81 0. 1.0000 0. -1 5 -10 96.28 23.08 0. 1.0000 0. -3 -5 -10 60.66 23.86 0. 1.0000 0. -3 -5 -10 84.89 28.87 0. 1.0000 0. 3 5 10 50.61 21.08 0. 1.0000 0. 3 5 10 64.00 23.90 0. 1.0000 0. -2 -6 10 98.93 28.55 0. 1.0000 0. -2 -6 10 179.92 39.86 0. 1.0000 0. 2 6 -10 187.98 28.46 0. 1.0000 0. 2 6 -10 151.25 28.41 0. 1.0000 0. 0 -6 10 84.70 36.84 0. 1.0000 0. 0 -6 10 88.71 27.32 0. 1.0000 0. 0 -6 -10 51.77 27.29 0. 1.0000 0. 0 6 10 91.02 26.76 0. 1.0000 0. 0 6 -10 137.59 25.95 0. 1.0000 0. 0 6 -10 67.05 25.68 0. 1.0000 0. -2 -6 -10 151.28 30.72 0. 1.0000 0. -2 -6 -10 136.78 28.34 0. 1.0000 0. 2 6 10 121.16 28.45 0. 1.0000 0. 2 6 10 133.10 22.07 0. 1.0000 0. -512 # 3940 reflections output ; loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x+1/2,y+1/2,z -x+1/2,-y+1/2,-z x,-y,z -x,y,-z x+1/2,-y+1/2,z -x+1/2,y+1/2,-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 0.4966 0.0000 0.3466 0.0236 1.0000 Uani . . . . . . O2 O 0.6008(5) 0.0842(6) 0.6255(10) 0.0484(18) 1.0000 Uiso D U . . . . O1 O 0.5990(6) 0.0867(6) 0.3914(9) 0.0480(18) 1.0000 Uiso D U . . . . N1 N 0.5023(6) 0.0000 0.1303(14) 0.026(3) 1.0000 Uiso DS U . . . . C4 C 0.7219(6) 0.2168(7) 0.6246(14) 0.0489(18) 1.0000 Uiso D U . . . . C2 C 0.6893(5) 0.1834(6) 0.5006(13) 0.0485(18) 1.0000 Uiso D U . . . . C1 C 0.6239(5) 0.1117(6) 0.5107(10) 0.0487(18) 1.0000 Uiso D U . . . . C3 C 0.7178(7) 0.2169(7) 0.3806(14) 0.0492(18) 1.0000 Uiso D U . . . . C5 C 0.4070(11) 0.0000 0.068(2) 0.027(3) 0.5000 Uiso DS U . . . . C7 C 0.5479(7) 0.0745(7) 0.0841(17) 0.027(3) 0.5000 Uiso D U . . . . C8 C 0.5991(10) -0.0000 0.089(2) 0.027(3) 0.5000 Uiso DS U . . . . C6 C 0.4504(7) 0.0703(8) 0.0726(17) 0.027(3) 0.5000 Uiso D U . . . . H41 H 0.7011 0.1966 0.7099 0.0598 1.0000 Uiso R . . . . . H31 H 0.6923 0.1959 0.2962 0.0607 1.0000 Uiso R . . . . . H81 H 0.6308 -0.0479 0.1229 0.0588 0.5000 Uiso R . . . . . H82 H 0.6308 0.0479 0.1229 0.0588 0.5000 Uiso R . . . . . H71 H 0.6097 0.0800 0.1236 0.0550 0.5000 Uiso R . . . . . H72 H 0.5111 0.1203 0.1109 0.0550 0.5000 Uiso R . . . . . H51 H 0.3757 0.0479 0.0999 0.0513 0.5000 Uiso R . . . . . H52 H 0.3757 -0.0479 0.0999 0.0513 0.5000 Uiso R . . . . . H61 H 0.4904 0.1193 0.1154 0.0443 0.5000 Uiso R . . . . . H62 H 0.3910 0.0722 0.1028 0.0443 0.5000 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 0.0216 0.0353 0.0139 0.0000 0.0006 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_656 Zn1 . O1 5_555 78.1(3) yes Zn1 2_656 Zn1 . O2 6_656 82.0(3) yes O1 5_555 Zn1 . O2 6_656 160.1(4) yes Zn1 2_656 Zn1 . O2 2_656 82.0(3) yes O1 5_555 Zn1 . O2 2_656 89.86(8) yes O2 6_656 Zn1 . O2 2_656 87.50(14) yes Zn1 2_656 Zn1 . O1 . 78.1(3) yes O1 5_555 Zn1 . O1 . 85.96(16) yes O2 6_656 Zn1 . O1 . 89.86(8) yes O2 2_656 Zn1 . O1 . 160.1(4) yes Zn1 2_656 Zn1 . N1 . 175.9(2) yes O1 5_555 Zn1 . N1 . 98.9(3) yes O2 6_656 Zn1 . N1 . 100.9(3) yes O2 2_656 Zn1 . N1 . 100.9(3) yes O1 . Zn1 . N1 . 98.9(3) yes Zn1 2_656 O2 . C1 . 125.4(9) yes Zn1 . O1 . C1 . 125.9(9) yes C6 5_555 N1 . C7 5_555 57.3(5) yes C6 5_555 N1 . Zn1 . 110.0(9) yes C7 5_555 N1 . Zn1 . 109.9(9) yes C6 5_555 N1 . C5 . 52.7(6) yes C7 5_555 N1 . C5 . 107.3(9) yes Zn1 . N1 . C5 . 109.6(11) yes C6 5_555 N1 . C7 . 139.7(12) yes C7 5_555 N1 . C7 . 112.8(13) yes Zn1 . N1 . C7 . 109.9(9) yes C5 . N1 . C7 . 107.3(9) yes C6 5_555 N1 . C8 . 111.7(9) yes C7 5_555 N1 . C8 . 58.2(6) yes Zn1 . N1 . C8 . 110.3(11) yes C5 . N1 . C8 . 140.1(12) yes C7 . N1 . C8 . 58.2(6) yes C6 5_555 N1 . C6 . 102.9(12) yes C7 5_555 N1 . C6 . 139.7(12) yes Zn1 . N1 . C6 . 110.0(9) yes C5 . N1 . C6 . 52.7(6) yes C7 . N1 . C6 . 57.3(5) yes C8 . N1 . C6 . 111.7(9) yes C3 4_656 C4 . C2 . 117.9(14) yes C3 4_656 C4 . H41 . 121.4 no C2 . C4 . H41 . 120.6 no C4 . C2 . C1 . 116.3(12) yes C4 . C2 . C3 . 118.5(11) yes C1 . C2 . C3 . 125.2(12) yes C2 . C1 . O1 . 110.4(10) yes C2 . C1 . O2 . 121.4(11) yes O1 . C1 . O2 . 128.2(12) yes C4 4_656 C3 . C2 . 123.6(14) yes C4 4_656 C3 . H31 . 118.3 no C2 . C3 . H31 . 118.0 no C8 2_655 C5 . N1 . 115.2(18) yes C8 2_655 C5 . H51 5_555 107.9 no N1 . C5 . H51 5_555 108.1 no C8 2_655 C5 . H52 5_555 107.9 no N1 . C5 . H52 5_555 108.1 no H51 5_555 C5 . H52 5_555 109.5 no C8 2_655 C5 . H62 5_555 105.2 no N1 . C5 . H62 5_555 94.0 no H51 5_555 C5 . H62 5_555 18.4 no H52 5_555 C5 . H62 5_555 126.3 no C8 2_655 C5 . C6 5_555 92.3(15) yes N1 . C5 . C6 5_555 63.4(6) yes H51 5_555 C5 . C6 5_555 60.1 no H52 5_555 C5 . C6 5_555 159.6 no H62 5_555 C5 . C6 5_555 41.8 no C8 2_655 C5 . C6 . 92.3(15) yes N1 . C5 . C6 . 63.4(6) yes H51 5_555 C5 . C6 . 159.6 no H52 5_555 C5 . C6 . 60.1 no H62 5_555 C5 . C6 . 156.1 no C8 2_655 C5 . H51 . 107.9 no N1 . C5 . H51 . 108.1 no H51 5_555 C5 . H51 . 109.5 no H62 5_555 C5 . H51 . 126.3 no C8 2_655 C5 . H52 . 107.9 no N1 . C5 . H52 . 108.1 no H52 5_555 C5 . H52 . 109.5 no H62 5_555 C5 . H52 . 18.4 no C8 2_655 C5 . H62 . 105.2 no N1 . C5 . H62 . 94.0 no H51 5_555 C5 . H62 . 126.3 no H52 5_555 C5 . H62 . 18.4 no H62 5_555 C5 . H62 . 141.5 no C6 5_555 C5 . C6 . 123.0(14) yes C6 5_555 C5 . H51 . 159.6 no C6 . C5 . H51 . 60.1 no C6 5_555 C5 . H52 . 60.1 no C6 . C5 . H52 . 159.6 no H51 . C5 . H52 . 109.5 no C6 5_555 C5 . H62 . 156.1 no C6 . C5 . H62 . 41.8 no H51 . C5 . H62 . 18.4 no H52 . C5 . H62 . 126.3 no C6 6_655 C7 . N1 . 106.9(14) yes C6 6_655 C7 . H81 5_555 102.9 no N1 . C7 . H81 5_555 92.9 no C6 6_655 C7 . C8 . 87.9(14) yes N1 . C7 . C8 . 61.0(5) yes H81 5_555 C7 . C8 . 40.8 no C6 6_655 C7 . C6 . 88.4(16) yes N1 . C7 . C6 . 61.6(5) yes H81 5_555 C7 . C6 . 154.3 no C8 . C7 . C6 . 118.3(11) yes C6 6_655 C7 . H82 . 102.9 no N1 . C7 . H82 . 92.9 no C8 . C7 . H82 . 40.8 no C6 . C7 . H82 . 154.3 no C6 6_655 C7 . H71 . 110.7 no N1 . C7 . H71 . 112.1 no H81 5_555 C7 . H71 . 25.5 no C8 . C7 . H71 . 66.2 no C6 . C7 . H71 . 160.8 no C6 6_655 C7 . H72 . 109.6 no N1 . C7 . H72 . 107.9 no H81 5_555 C7 . H72 . 133.5 no C8 . C7 . H72 . 161.9 no C6 . C7 . H72 . 59.9 no C6 6_655 C7 . H61 . 109.3 no N1 . C7 . H61 . 96.5 no H81 5_555 C7 . H61 . 142.1 no C8 . C7 . H61 . 155.5 no C6 . C7 . H61 . 47.8 no H82 . C7 . H71 . 25.5 no H82 . C7 . H72 . 133.5 no H71 . C7 . H72 . 109.5 no H82 . C7 . H61 . 142.1 no H71 . C7 . H61 . 119.9 no H72 . C7 . H61 . 12.6 no C5 2_655 C8 . N1 . 104.8(18) yes C5 2_655 C8 . C7 . 87.6(14) yes N1 . C8 . C7 . 60.8(5) yes C5 2_655 C8 . C7 5_555 87.6(14) yes N1 . C8 . C7 5_555 60.8(5) yes C7 . C8 . C7 5_555 117.7(12) yes C5 2_655 C8 . H82 5_555 110.8 no N1 . C8 . H82 5_555 110.4 no C7 . C8 . H82 5_555 161.4 no C7 5_555 C8 . H82 5_555 63.3 no C5 2_655 C8 . H81 5_555 110.8 no N1 . C8 . H81 5_555 110.4 no C7 . C8 . H81 5_555 63.3 no C7 5_555 C8 . H81 5_555 161.4 no H82 5_555 C8 . H81 5_555 109.5 no C5 2_655 C8 . H81 . 110.8 no N1 . C8 . H81 . 110.4 no C7 . C8 . H81 . 161.4 no C7 5_555 C8 . H81 . 63.3 no C5 2_655 C8 . H82 . 110.8 no N1 . C8 . H82 . 110.4 no C7 . C8 . H82 . 63.3 no C7 5_555 C8 . H82 . 161.4 no H82 5_555 C8 . H82 . 109.5 no H81 5_555 C8 . H81 . 109.5 no H81 . C8 . H82 . 109.5 no C7 6_655 C6 . N1 . 112.9(14) yes C7 6_655 C6 . H52 5_555 106.7 no N1 . C6 . H52 5_555 97.2 no C7 6_655 C6 . C7 . 91.4(16) yes N1 . C6 . C7 . 61.1(5) yes H52 5_555 C6 . C7 . 156.4 no C7 6_655 C6 . C5 . 92.0(15) yes N1 . C6 . C5 . 63.9(6) yes H52 5_555 C6 . C5 . 45.0 no C7 . C6 . C5 . 121.3(11) yes C7 6_655 C6 . H72 . 103.4 no N1 . C6 . H72 . 93.4 no H52 5_555 C6 . H72 . 140.9 no C7 . C6 . H72 . 41.9 no C5 . C6 . H72 . 156.4 no C7 6_655 C6 . H51 . 106.7 no N1 . C6 . H51 . 97.2 no C7 . C6 . H51 . 156.4 no C5 . C6 . H51 . 45.0 no C7 6_655 C6 . H61 . 109.1 no N1 . C6 . H61 . 100.4 no H52 5_555 C6 . H61 . 129.4 no C7 . C6 . H61 . 53.6 no C5 . C6 . H61 . 157.8 no C7 6_655 C6 . H62 . 111.6 no N1 . C6 . H62 . 111.8 no H52 5_555 C6 . H62 . 20.7 no C7 . C6 . H62 . 156.3 no C5 . C6 . H62 . 65.7 no H72 . C6 . H51 . 140.9 no H72 . C6 . H61 . 12.1 no H51 . C6 . H61 . 129.4 no H72 . C6 . H62 . 122.4 no H51 . C6 . H62 . 20.7 no H61 . C6 . H62 . 110.4 no H71 5_555 H81 . C8 . 118.7 no H71 5_555 H81 . C7 5_555 42.8 no C8 . H81 . C7 5_555 75.9 no C8 . H82 . C7 . 75.9 no C8 . H82 . H71 . 118.7 no C7 . H82 . H71 . 42.8 no H81 5_555 H71 . C7 . 111.8 no H82 . H71 . C7 . 111.8 no C7 . H72 . C6 . 78.2 no C6 . H51 . C5 . 74.8 no C6 . H51 . H62 . 45.3 no C5 . H51 . H62 . 120.0 no C6 5_555 H52 . C5 . 74.8 no C6 5_555 H52 . H62 5_555 45.3 no C5 . H52 . H62 5_555 120.0 no C6 . H61 . C7 . 78.6 no C5 . H62 . C6 . 72.5 no C5 . H62 . H52 5_555 41.6 no C6 . H62 . H52 5_555 114.0 no C5 . H62 . H51 . 41.6 no C6 . H62 . H51 . 114.0 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_656 2.97517(12) yes Zn1 . O1 5_555 2.082(12) yes Zn1 . O2 6_656 1.994(12) yes Zn1 . O2 2_656 1.994(12) yes Zn1 . O1 . 2.082(12) yes Zn1 . N1 . 2.103(14) yes O2 . C1 . 1.257(8) yes O1 . C1 . 1.266(8) yes N1 . C6 5_555 1.472(9) yes N1 . C7 5_555 1.465(9) yes N1 . C5 . 1.477(9) yes N1 . C7 . 1.465(9) yes N1 . C8 . 1.468(9) yes N1 . C6 . 1.472(9) yes C4 . C3 4_656 1.392(6) yes C4 . C2 . 1.388(9) yes C4 . H41 . 0.950 no C2 . C1 . 1.510(9) yes C2 . C3 . 1.366(8) yes C3 . H31 . 0.950 no C5 . C8 2_655 1.5230(7) yes C5 . H51 5_555 0.960 no C5 . H52 5_555 0.960 no C5 . H62 5_555 1.252 no C5 . C6 5_555 1.309(14) yes C5 . C6 . 1.309(14) yes C5 . H51 . 0.960 no C5 . H52 . 0.960 no C5 . H62 . 1.252 no C7 . C6 6_655 1.5230(7) yes C7 . H81 5_555 1.313 no C7 . C8 . 1.426(14) yes C7 . C6 . 1.408(13) yes C7 . H82 . 1.313 no C7 . H71 . 0.960 no C7 . H72 . 0.960 no C7 . H61 . 1.156 no C8 . H82 5_555 0.960 no C8 . H81 5_555 0.960 no C8 . H81 . 0.960 no C8 . H82 . 0.960 no C6 . H52 5_555 1.177 no C6 . H72 . 1.244 no C6 . H51 . 1.177 no C6 . H61 . 1.064 no C6 . H62 . 0.915 no H81 . H71 5_555 0.608 no H82 . H71 . 0.608 no H51 . H62 . 0.455 no H52 . H62 5_555 0.455 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 -0.013 -0.007 -0.011 1431 620 '11.9(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 4 0 2 x . -9 1 4 x . -4 2 1 x . 1 1 2 x . -2 0 2 x . -2 2 2 x . 2 0 2 x . 6 14 5 x . -1 5 1 x . -11 3 4 x . -2 4 3 x . 10 2 4 x . -2 10 4 x . -6 14 5 x . -13 5 5 x . 0 0 5 x . -1 3 2 x . -3 3 2 x . -9 1 9 x . 3 11 4 x . 2 0 1 x . 1 3 0 x . 4 2 0 x . -1 1 5 x . -2 0 1 x . 1 1 5 x . 4 2 3 x . -1 3 1 x . -1 1 2 x . 5 13 5 x . 5 3 1 x . 1 1 1 x . 0 2 1 x . 9 1 7 x . -5 3 1 x . -1 5 6 x . 2 4 4 x . -3 11 4 x . -7 5 1 x . 8 0 6 x . -1 9 6 x . 9 1 6 x . -4 12 4 x . 8 0 7 x . -8 4 1 x . 2 6 9 x . 5 3 0 x . -6 0 5 x . -5 1 6 x . 0 8 6 x . -2 4 2 x .