#------------------------------------------------------------------------------ #$Date: 2021-10-01 01:16:56 +0300 (Fri, 01 Oct 2021) $ #$Revision: 269405 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/47/1564771.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_1564771 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 92.168(10) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 14.176(3) _cell_length_b 16.361(3) _cell_length_c 9.6086(11) _cell_measurement_reflns_used 926 _cell_measurement_temperature 293 _cell_measurement_theta_max 21 _cell_measurement_theta_min 3 _cell_volume 2227.0(7) _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 2100000 _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full 0.697 _diffrn_measured_fraction_theta_max 0.646 _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 0.183 _diffrn_reflns_av_unetI/netI 0.239 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2069 _diffrn_reflns_theta_full 15.631 _diffrn_reflns_theta_max 20.842 _diffrn_reflns_theta_min 2.889 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.17 _exptl_absorpt_correction_T_max 0.95 _exptl_absorpt_correction_T_min 0.71 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Siemens, 1996)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.678 _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 1.46 _refine_diff_density_min -1.83 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.2985 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 50 _refine_ls_number_reflns 747 _refine_ls_number_restraints 86 _refine_ls_R_factor_all 0.2172 _refine_ls_R_factor_gt 0.1765 _refine_ls_shift/su_max 0.0033672 _refine_ls_shift/su_mean 0.0004517 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.20P)^2^ + 0.00P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.4931 _refine_ls_wR_factor_gt 0.4515 _refine_ls_wR_factor_ref 0.3770 _reflns_limit_h_max 11 _reflns_limit_h_min -12 _reflns_limit_k_max 13 _reflns_limit_k_min 0 _reflns_limit_l_max 9 _reflns_limit_l_min 0 _reflns_number_gt 511 _reflns_number_total 769 _reflns_threshold_expression I>2.0\s(I) _oxford_diffrn_Wilson_B_factor 0.27 _oxford_diffrn_Wilson_scale 35.56 _oxford_refine_ls_r_factor_ref 0.1922 _oxford_refine_ls_scale 0.313(3) _oxford_reflns_number_all 796 _iucr_refine_instructions_details ; # # Punched on 25/05/21 at 22:42:17 # #LIST 12 BLOCK CONT SCALE CONT ZN ( 1 ,X'S,U'S) 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 ( 52,X'S) H ( 51,X'S) REM TOO MANY H ATOMS ON C ( 7), - 5 RIDE C ( 7,X'S) H ( 82,X'S) H ( 71,X'S) H ( 72,X'S) H ( 61,X'S) RIDE C ( 8,X'S) RIDE C ( 6,X'S) H ( 62,X'S) END # # Punched on 25/05/21 at 22:42:17 # #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(5,2,1,1) 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(1) TO C(1) 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, 0.00500 = C(2) TO C(3,-1,2,1,0,1) 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(2) VIBR .0, 0.00500 = O(1) TO C(2) VIBR .0, 0.00500 = O(1) TO O(2) VIBR .0, 0.00500 = C(2) TO C(4,-1,2,1,0,1) 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 = C(6,-2) TO C(8,-1,1,1) VIBR .0, 0.00500 = N(1) TO C(8,-1,1,1) VIBR .0, 0.00500 = N(1) TO C(6,-2) VIBR .0, 0.00500 = C(6) TO C(8,-1,1,1) VIBR .0, 0.00500 = C(6) TO C(6,-2) VIBR .0, 0.00500 = C(6) TO N(1) 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 = N(1) 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 N(1) VIBR .0, 0.00500 = C(7,-2) TO C(5,-1,1,1) VIBR .0, 0.00500 = C(7,-2) TO N(1) VIBR .0, 0.00500 = C(7,-2) TO C(7) VIBR .0, 0.00500 = C(5) TO C(7,2,1,1) VIBR .0, 0.00500 = N(1) TO C(7,2,1,1) VIBR .0, 0.00500 = N(1) TO C(5) VIBR .0, 0.00500 = C(7) TO C(7,2,1,1) VIBR .0, 0.00500 = C(7) TO C(5) VIBR .0, 0.00500 = C(7) TO N(1) REM DELU END (DO NOT REMOVE THIS LINE) REM THERMSIM START (DO NOT REMOVE THIS LINE) U(IJ) .0, 0.08000 = O(2) TO C(1) U(IJ) .0, 0.08000 = O(1) TO C(1) 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(2) TO C(1) U(IJ) .0, 0.04000 = C(2) 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_210GPa _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 2227.1(6) _cod_original_sg_symbol_H-M 'C 1 2/m 1 ' _cod_original_formula_sum 'C45.8 H97.4 O19.9 N2 Zn2' _cod_database_code 1564771 _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 0 753.15 21.24 0. 1.0000 0. 4 2 0 585.12 12.60 0. 1.0000 0. 6 2 0 509.76 72.17 0. 1.0000 0. 1 3 0 356.84 9.19 0. 1.0000 0. 3 3 0 9999.99 338.84 0. 1.0000 0. 5 3 0 1014.83 21.41 0. 1.0000 0. 7 3 0 204.09 5.24 0. 1.0000 0. 9 3 0 807.28 787.12 0. 1.0000 0. 2 4 0 396.75 11.87 0. 1.0000 0. 4 4 0 2310.34 63.20 0. 1.0000 0. 6 4 0 2106.46 44.04 0. 1.0000 0. 8 4 0 248.79 7.14 0. 1.0000 0. 3 5 0 947.89 19.50 0. 1.0000 0. 5 5 0 2532.32 70.26 0. 1.0000 0. 7 5 0 871.46 37.19 0. 1.0000 0. 9 5 0 355.62 9.86 0. 1.0000 0. 4 6 0 3323.86 57.15 0. 1.0000 0. 6 6 0 1207.30 41.90 0. 1.0000 0. 8 6 0 958.09 48.71 0. 1.0000 0. 3 7 0 288.35 7.60 0. 1.0000 0. 5 7 0 756.94 33.47 0. 1.0000 0. 7 7 0 967.45 41.34 0. 1.0000 0. 4 8 0 411.21 10.39 0. 1.0000 0. 6 8 0 969.34 49.16 0. 1.0000 0. 5 9 0 546.48 15.19 0. 1.0000 0. 4 10 0 540.03 812.86 0. 1.0000 0. 6 10 0 383.97 62.12 0. 1.0000 0. -2 0 1 266.67 10.31 0. 1.0000 0. 2 0 1 38.31 5.05 0. 1.0000 0. -3 1 1 143.74 18.51 0. 1.0000 0. 1 1 1 347.41 10.20 0. 1.0000 0. 3 1 1 130.03 8.46 0. 1.0000 0. 5 1 1 546.48 16.74 0. 1.0000 0. -6 2 1 14.90 12.84 0. 1.0000 0. -4 2 1 655.68 26.40 0. 1.0000 0. -2 2 1 873.60 30.96 0. 1.0000 0. 0 2 1 72.44 3.41 0. 1.0000 0. 2 2 1 852.18 30.93 0. 1.0000 0. 4 2 1 60.84 9.75 0. 1.0000 0. 6 2 1 66.00 10.84 0. 1.0000 0. -9 3 1 195.11 804.22 0. 1.0000 0. -7 3 1 572.69 23.56 0. 1.0000 0. -5 3 1 98.03 28.42 0. 1.0000 0. -3 3 1 432.76 32.02 0. 1.0000 0. -1 3 1 4.72 4.06 0. 1.0000 0. 1 3 1 29.36 18.71 0. 1.0000 0. 3 3 1 1130.66 31.87 0. 1.0000 0. 5 3 1 75.39 12.58 0. 1.0000 0. 7 3 1 58.30 15.44 0. 1.0000 0. -10 4 1 215.49 806.25 0. 1.0000 0. -8 4 1 200.89 21.07 0. 1.0000 0. -6 4 1 877.65 40.21 0. 1.0000 0. -4 4 1 815.51 46.03 0. 1.0000 0. -2 4 1 96.10 9.74 0. 1.0000 0. 2 4 1 54.96 26.89 0. 1.0000 0. 4 4 1 944.26 45.28 0. 1.0000 0. 6 4 1 320.64 27.44 0. 1.0000 0. 8 4 1 0.00 37.53 0. 1.0000 0. -9 5 1 86.98 24.65 0. 1.0000 0. -7 5 1 126.51 39.72 0. 1.0000 0. -5 5 1 2090.68 72.36 0. 1.0000 0. -3 5 1 311.87 17.95 0. 1.0000 0. 1 5 1 345.83 9.24 0. 1.0000 0. 3 5 1 114.18 28.96 0. 1.0000 0. 5 5 1 2627.11 72.97 0. 1.0000 0. 7 5 1 41.03 22.44 0. 1.0000 0. 9 5 1 685.13 27.06 0. 1.0000 0. -10 6 1 18.61 37.26 0. 1.0000 0. -8 6 1 13.22 159.56 0. 1.0000 0. -6 6 1 285.41 30.60 0. 1.0000 0. -4 6 1 933.76 29.15 0. 1.0000 0. -2 6 1 303.26 11.65 0. 1.0000 0. 2 6 1 687.54 29.73 0. 1.0000 0. 4 6 1 661.49 40.08 0. 1.0000 0. 6 6 1 211.65 30.77 0. 1.0000 0. 8 6 1 53.07 30.71 0. 1.0000 0. 10 6 1 24.97 59.30 0. 1.0000 0. -9 7 1 56.02 77.90 0. 1.0000 0. -7 7 1 138.54 36.15 0. 1.0000 0. -5 7 1 520.96 30.85 0. 1.0000 0. -3 7 1 202.63 35.35 0. 1.0000 0. 3 7 1 81.49 14.18 0. 1.0000 0. 5 7 1 281.60 39.16 0. 1.0000 0. 7 7 1 113.58 36.19 0. 1.0000 0. 9 7 1 38.55 57.80 0. 1.0000 0. -8 8 1 108.22 62.57 0. 1.0000 0. -6 8 1 147.91 29.55 0. 1.0000 0. -4 8 1 390.42 43.92 0. 1.0000 0. 4 8 1 123.78 15.40 0. 1.0000 0. 6 8 1 108.99 167.34 0. 1.0000 0. 8 8 1 58.17 65.64 0. 1.0000 0. -7 9 1 39.32 47.97 0. 1.0000 0. -5 9 1 406.58 19.00 0. 1.0000 0. 5 9 1 44.77 16.53 0. 1.0000 0. 7 9 1 103.22 81.73 0. 1.0000 0. -6 10 1 62.49 41.36 0. 1.0000 0. 4 10 1 0.00 828.36 0. 1.0000 0. 6 10 1 34.96 33.11 0. 1.0000 0. -7 11 1 33.92 63.27 0. 1.0000 0. 5 11 1 97.69 831.61 0. 1.0000 0. -4 0 2 401.68 15.66 0. 1.0000 0. -2 0 2 1426.33 30.13 0. 1.0000 0. 0 0 2 490.33 26.55 0. 1.0000 0. 2 0 2 2492.27 35.72 0. 1.0000 0. 4 0 2 25.13 19.11 0. 1.0000 0. -5 1 2 173.64 16.36 0. 1.0000 0. -3 1 2 187.51 5.30 0. 1.0000 0. -1 1 2 121.07 5.91 0. 1.0000 0. 1 1 2 530.98 7.07 0. 1.0000 0. 3 1 2 132.61 12.40 0. 1.0000 0. 5 1 2 845.36 27.88 0. 1.0000 0. 7 1 2 43.66 47.00 0. 1.0000 0. -8 2 2 110.44 792.17 0. 1.0000 0. -6 2 2 2.27 14.33 0. 1.0000 0. -4 2 2 127.23 24.45 0. 1.0000 0. -2 2 2 1000.53 26.38 0. 1.0000 0. 0 2 2 171.75 7.43 0. 1.0000 0. 2 2 2 295.87 26.25 0. 1.0000 0. 4 2 2 378.54 16.85 0. 1.0000 0. 6 2 2 300.65 47.10 0. 1.0000 0. 8 2 2 128.90 63.98 0. 1.0000 0. -9 3 2 38.32 795.59 0. 1.0000 0. -7 3 2 114.69 18.23 0. 1.0000 0. -5 3 2 386.83 34.75 0. 1.0000 0. -3 3 2 307.16 22.34 0. 1.0000 0. -1 3 2 1292.66 22.35 0. 1.0000 0. 1 3 2 351.21 13.03 0. 1.0000 0. 3 3 2 87.80 22.24 0. 1.0000 0. 5 3 2 325.89 23.16 0. 1.0000 0. 7 3 2 304.49 48.55 0. 1.0000 0. 9 3 2 399.95 138.42 0. 1.0000 0. -10 4 2 0.00 812.44 0. 1.0000 0. -8 4 2 91.86 25.12 0. 1.0000 0. -6 4 2 46.38 41.88 0. 1.0000 0. -4 4 2 116.45 28.78 0. 1.0000 0. -2 4 2 99.47 14.36 0. 1.0000 0. 0 4 2 217.50 7.16 0. 1.0000 0. 2 4 2 429.45 24.82 0. 1.0000 0. 4 4 2 10.32 29.08 0. 1.0000 0. 6 4 2 41.67 19.23 0. 1.0000 0. 8 4 2 165.04 59.27 0. 1.0000 0. -11 5 2 19.08 827.38 0. 1.0000 0. -9 5 2 49.85 28.98 0. 1.0000 0. -7 5 2 41.36 51.01 0. 1.0000 0. -5 5 2 59.37 30.56 0. 1.0000 0. -3 5 2 33.52 11.37 0. 1.0000 0. -1 5 2 188.37 18.98 0. 1.0000 0. 1 5 2 104.82 14.03 0. 1.0000 0. 3 5 2 109.43 35.14 0. 1.0000 0. 5 5 2 334.16 30.45 0. 1.0000 0. 7 5 2 237.36 27.70 0. 1.0000 0. 9 5 2 187.13 77.61 0. 1.0000 0. -10 6 2 5.26 49.63 0. 1.0000 0. -8 6 2 20.18 52.87 0. 1.0000 0. -6 6 2 147.79 39.52 0. 1.0000 0. -4 6 2 11.49 15.90 0. 1.0000 0. -2 6 2 316.93 25.60 0. 1.0000 0. 2 6 2 574.03 25.07 0. 1.0000 0. 4 6 2 182.59 42.22 0. 1.0000 0. 6 6 2 190.37 39.80 0. 1.0000 0. 8 6 2 111.01 35.01 0. 1.0000 0. 10 6 2 26.46 127.53 0. 1.0000 0. -11 7 2 68.48 41.74 0. 1.0000 0. -9 7 2 79.54 88.95 0. 1.0000 0. -7 7 2 57.90 47.81 0. 1.0000 0. -5 7 2 77.58 21.41 0. 1.0000 0. -3 7 2 144.86 46.30 0. 1.0000 0. 3 7 2 23.04 17.12 0. 1.0000 0. 5 7 2 113.72 51.37 0. 1.0000 0. 7 7 2 132.27 48.13 0. 1.0000 0. 9 7 2 7.97 68.33 0. 1.0000 0. -10 8 2 11.84 98.15 0. 1.0000 0. -8 8 2 63.67 81.28 0. 1.0000 0. -6 8 2 23.41 29.93 0. 1.0000 0. -4 8 2 90.01 48.45 0. 1.0000 0. -2 8 2 31.41 49.94 0. 1.0000 0. 4 8 2 317.81 33.00 0. 1.0000 0. 6 8 2 127.80 52.71 0. 1.0000 0. 8 8 2 85.79 85.27 0. 1.0000 0. 10 8 2 96.88 58.86 0. 1.0000 0. -9 9 2 4.23 127.39 0. 1.0000 0. -7 9 2 23.91 42.49 0. 1.0000 0. -5 9 2 29.44 58.86 0. 1.0000 0. -3 9 2 89.92 67.98 0. 1.0000 0. 3 9 2 135.33 817.09 0. 1.0000 0. 5 9 2 87.45 24.13 0. 1.0000 0. 7 9 2 50.13 93.30 0. 1.0000 0. 9 9 2 35.69 133.62 0. 1.0000 0. -8 10 2 8.24 60.65 0. 1.0000 0. -6 10 2 110.78 77.24 0. 1.0000 0. -4 10 2 286.61 147.07 0. 1.0000 0. 4 10 2 185.20 818.11 0. 1.0000 0. 6 10 2 54.41 30.97 0. 1.0000 0. 8 10 2 98.75 102.96 0. 1.0000 0. -7 11 2 11.60 121.34 0. 1.0000 0. 5 11 2 0.00 831.76 0. 1.0000 0. 7 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521.91 43.11 0. 1.0000 0. 6 4 4 293.15 28.70 0. 1.0000 0. 8 4 4 404.87 68.25 0. 1.0000 0. 10 4 4 510.83 789.39 0. 1.0000 0. -11 5 4 124.56 54.64 0. 1.0000 0. -9 5 4 539.50 134.27 0. 1.0000 0. -7 5 4 558.75 55.09 0. 1.0000 0. -5 5 4 1012.37 57.86 0. 1.0000 0. -3 5 4 499.04 32.38 0. 1.0000 0. -1 5 4 28.41 36.89 0. 1.0000 0. 1 5 4 144.27 18.25 0. 1.0000 0. 3 5 4 504.80 39.83 0. 1.0000 0. 5 5 4 1053.31 58.20 0. 1.0000 0. 7 5 4 279.16 33.40 0. 1.0000 0. 9 5 4 80.68 74.30 0. 1.0000 0. 11 5 4 330.71 106.34 0. 1.0000 0. -12 6 4 402.28 150.63 0. 1.0000 0. -10 6 4 9.80 101.91 0. 1.0000 0. -8 6 4 323.48 49.16 0. 1.0000 0. -6 6 4 765.21 59.36 0. 1.0000 0. -4 6 4 392.40 30.48 0. 1.0000 0. -2 6 4 658.45 42.68 0. 1.0000 0. 0 6 4 0.00 5.67 0. 1.0000 0. 2 6 4 456.98 31.76 0. 1.0000 0. 4 6 4 824.67 51.98 0. 1.0000 0. 6 6 4 440.63 59.49 0. 1.0000 0. 8 6 4 535.51 61.07 0. 1.0000 0. 10 6 4 34.35 80.49 0. 1.0000 0. -11 7 4 74.94 103.00 0. 1.0000 0. -9 7 4 27.22 48.51 0. 1.0000 0. -7 7 4 748.71 81.36 0. 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240.52 33.52 0. 1.0000 0. 6 10 4 1.36 101.94 0. 1.0000 0. 8 10 4 260.13 55.73 0. 1.0000 0. -7 11 4 213.52 80.62 0. 1.0000 0. -5 11 4 387.38 818.62 0. 1.0000 0. 5 11 4 69.80 37.73 0. 1.0000 0. 7 11 4 178.95 104.38 0. 1.0000 0. -6 12 4 219.07 107.36 0. 1.0000 0. 6 12 4 153.85 77.72 0. 1.0000 0. -6 0 5 118.61 71.76 0. 1.0000 0. -4 0 5 75.90 32.39 0. 1.0000 0. -2 0 5 13.98 13.95 0. 1.0000 0. 0 0 5 157.09 10.59 0. 1.0000 0. 2 0 5 203.86 15.55 0. 1.0000 0. 4 0 5 106.79 40.55 0. 1.0000 0. 6 0 5 111.97 58.35 0. 1.0000 0. -7 1 5 13.41 26.66 0. 1.0000 0. -5 1 5 94.44 36.11 0. 1.0000 0. -3 1 5 20.44 17.28 0. 1.0000 0. -1 1 5 129.39 8.48 0. 1.0000 0. 1 1 5 134.63 7.17 0. 1.0000 0. 3 1 5 21.44 9.83 0. 1.0000 0. 5 1 5 94.49 42.81 0. 1.0000 0. 7 1 5 39.05 57.92 0. 1.0000 0. 9 1 5 0.00 28.90 0. 1.0000 0. -8 2 5 32.20 30.93 0. 1.0000 0. -6 2 5 5.66 62.82 0. 1.0000 0. -4 2 5 294.36 36.82 0. 1.0000 0. -2 2 5 15.34 21.67 0. 1.0000 0. 0 2 5 5.44 8.07 0. 1.0000 0. 2 2 5 56.18 11.76 0. 1.0000 0. 4 2 5 105.75 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0. 2 0 6 205.51 20.66 0. 1.0000 0. 4 0 6 1076.90 41.58 0. 1.0000 0. 6 0 6 788.12 74.66 0. 1.0000 0. 8 0 6 0.00 40.55 0. 1.0000 0. -7 1 6 319.70 42.40 0. 1.0000 0. -5 1 6 244.75 29.42 0. 1.0000 0. -3 1 6 163.88 21.25 0. 1.0000 0. -1 1 6 567.34 15.76 0. 1.0000 0. 1 1 6 150.37 10.74 0. 1.0000 0. 3 1 6 182.21 14.57 0. 1.0000 0. 5 1 6 325.97 38.14 0. 1.0000 0. 7 1 6 0.00 30.56 0. 1.0000 0. 9 1 6 0.00 50.27 0. 1.0000 0. -8 2 6 204.38 36.87 0. 1.0000 0. -6 2 6 270.01 60.44 0. 1.0000 0. -4 2 6 257.32 44.74 0. 1.0000 0. -2 2 6 197.90 16.77 0. 1.0000 0. 0 2 6 191.37 15.23 0. 1.0000 0. 2 2 6 759.66 19.27 0. 1.0000 0. 4 2 6 726.33 38.66 0. 1.0000 0. 6 2 6 363.40 57.05 0. 1.0000 0. 8 2 6 360.98 84.38 0. 1.0000 0. 10 2 6 131.52 52.92 0. 1.0000 0. -9 3 6 204.71 46.69 0. 1.0000 0. -7 3 6 504.67 103.07 0. 1.0000 0. -5 3 6 256.23 49.90 0. 1.0000 0. -3 3 6 1053.84 33.11 0. 1.0000 0. -1 3 6 157.13 17.34 0. 1.0000 0. 1 3 6 115.93 19.32 0. 1.0000 0. 3 3 6 455.76 30.95 0. 1.0000 0. 5 3 6 272.44 47.61 0. 1.0000 0. 7 3 6 117.10 64.02 0. 1.0000 0. 9 3 6 542.97 74.08 0. 1.0000 0. -10 4 6 208.35 58.34 0. 1.0000 0. -8 4 6 224.97 93.00 0. 1.0000 0. -6 4 6 295.00 57.05 0. 1.0000 0. -4 4 6 684.11 42.75 0. 1.0000 0. -2 4 6 116.65 30.02 0. 1.0000 0. 0 4 6 159.89 20.64 0. 1.0000 0. 2 4 6 557.01 35.81 0. 1.0000 0. 4 4 6 735.00 44.88 0. 1.0000 0. 6 4 6 817.22 104.75 0. 1.0000 0. 8 4 6 128.91 60.32 0. 1.0000 0. 10 4 6 233.35 93.79 0. 1.0000 0. -9 5 6 123.25 82.64 0. 1.0000 0. -7 5 6 436.02 84.10 0. 1.0000 0. -5 5 6 435.92 59.02 0. 1.0000 0. -3 5 6 248.33 40.72 0. 1.0000 0. -1 5 6 155.66 24.81 0. 1.0000 0. 1 5 6 365.60 37.52 0. 1.0000 0. 3 5 6 292.99 50.02 0. 1.0000 0. 5 5 6 475.20 53.23 0. 1.0000 0. 7 5 6 99.01 82.46 0. 1.0000 0. 9 5 6 193.17 72.04 0. 1.0000 0. -10 6 6 38.43 105.76 0. 1.0000 0. -8 6 6 132.03 64.39 0. 1.0000 0. -6 6 6 189.17 44.85 0. 1.0000 0. -4 6 6 261.17 56.99 0. 1.0000 0. -2 6 6 665.15 48.76 0. 1.0000 0. 0 6 6 388.28 29.18 0. 1.0000 0. 2 6 6 568.17 60.68 0. 1.0000 0. 4 6 6 316.45 57.09 0. 1.0000 0. 6 6 6 281.91 45.38 0. 1.0000 0. 8 6 6 193.37 93.36 0. 1.0000 0. -9 7 6 195.31 78.85 0. 1.0000 0. -7 7 6 210.84 58.44 0. 1.0000 0. -5 7 6 461.57 107.12 0. 1.0000 0. -3 7 6 85.63 55.60 0. 1.0000 0. -1 7 6 163.45 74.69 0. 1.0000 0. 1 7 6 355.39 42.22 0. 1.0000 0. 3 7 6 312.73 108.11 0. 1.0000 0. 5 7 6 302.44 85.48 0. 1.0000 0. 7 7 6 414.16 60.55 0. 1.0000 0. -8 8 6 239.89 63.16 0. 1.0000 0. -6 8 6 56.15 81.71 0. 1.0000 0. -4 8 6 914.31 62.22 0. 1.0000 0. -2 8 6 747.48 77.15 0. 1.0000 0. 2 8 6 172.52 29.89 0. 1.0000 0. 4 8 6 595.38 92.03 0. 1.0000 0. 6 8 6 80.50 65.13 0. 1.0000 0. 8 8 6 443.77 75.15 0. 1.0000 0. -7 9 6 328.37 92.01 0. 1.0000 0. -5 9 6 162.23 59.84 0. 1.0000 0. -3 9 6 253.34 82.70 0. 1.0000 0. -1 9 6 14.75 35.95 0. 1.0000 0. 3 9 6 166.81 33.05 0. 1.0000 0. 5 9 6 251.56 82.27 0. 1.0000 0. 7 9 6 291.74 79.44 0. 1.0000 0. -6 10 6 279.98 71.53 0. 1.0000 0. -4 10 6 125.73 74.17 0. 1.0000 0. -2 10 6 0.00 43.27 0. 1.0000 0. 4 10 6 431.52 50.09 0. 1.0000 0. 6 10 6 221.39 107.81 0. 1.0000 0. -5 11 6 187.51 95.70 0. 1.0000 0. -3 11 6 0.00 50.43 0. 1.0000 0. 5 11 6 206.43 54.17 0. 1.0000 0. -6 0 7 167.45 26.00 0. 1.0000 0. -4 0 7 3.67 50.23 0. 1.0000 0. -2 0 7 507.21 39.91 0. 1.0000 0. 0 0 7 2385.07 33.75 0. 1.0000 0. 2 0 7 244.89 47.09 0. 1.0000 0. 4 0 7 0.00 36.33 0. 1.0000 0. 6 0 7 79.13 78.81 0. 1.0000 0. 8 0 7 26.73 56.91 0. 1.0000 0. -7 1 7 114.62 34.14 0. 1.0000 0. -5 1 7 194.99 33.34 0. 1.0000 0. -3 1 7 442.14 29.66 0. 1.0000 0. -1 1 7 460.06 17.96 0. 1.0000 0. 1 1 7 439.81 20.75 0. 1.0000 0. 3 1 7 23.86 29.10 0. 1.0000 0. 5 1 7 97.12 33.80 0. 1.0000 0. 7 1 7 0.00 42.17 0. 1.0000 0. -8 2 7 382.99 49.37 0. 1.0000 0. -6 2 7 78.02 61.68 0. 1.0000 0. -4 2 7 173.46 29.87 0. 1.0000 0. -2 2 7 679.15 29.30 0. 1.0000 0. 0 2 7 298.03 25.15 0. 1.0000 0. 2 2 7 410.87 20.58 0. 1.0000 0. 4 2 7 58.20 40.89 0. 1.0000 0. 6 2 7 137.21 52.16 0. 1.0000 0. 8 2 7 428.03 91.48 0. 1.0000 0. -9 3 7 261.55 54.68 0. 1.0000 0. -7 3 7 32.70 78.47 0. 1.0000 0. -5 3 7 296.19 54.78 0. 1.0000 0. -3 3 7 783.63 33.60 0. 1.0000 0. -1 3 7 9.71 32.64 0. 1.0000 0. 1 3 7 116.62 22.29 0. 1.0000 0. 3 3 7 211.39 27.33 0. 1.0000 0. 5 3 7 73.41 74.41 0. 1.0000 0. 7 3 7 18.79 57.45 0. 1.0000 0. -8 4 7 129.63 72.98 0. 1.0000 0. -6 4 7 237.81 59.63 0. 1.0000 0. -4 4 7 275.23 35.78 0. 1.0000 0. -2 4 7 448.20 34.02 0. 1.0000 0. 0 4 7 305.01 27.28 0. 1.0000 0. 2 4 7 35.91 21.27 0. 1.0000 0. 4 4 7 341.04 37.57 0. 1.0000 0. 6 4 7 48.89 77.59 0. 1.0000 0. 8 4 7 61.99 52.34 0. 1.0000 0. -9 5 7 69.19 140.53 0. 1.0000 0. -7 5 7 130.58 73.01 0. 1.0000 0. -5 5 7 411.94 44.66 0. 1.0000 0. -3 5 7 125.31 61.61 0. 1.0000 0. -1 5 7 87.96 21.15 0. 1.0000 0. 1 5 7 95.50 37.48 0. 1.0000 0. 3 5 7 334.97 55.38 0. 1.0000 0. 5 5 7 372.73 41.35 0. 1.0000 0. 7 5 7 92.97 96.03 0. 1.0000 0. -8 6 7 330.08 83.56 0. 1.0000 0. -6 6 7 196.73 47.80 0. 1.0000 0. -4 6 7 158.85 73.27 0. 1.0000 0. -2 6 7 83.39 40.87 0. 1.0000 0. 0 6 7 67.95 23.24 0. 1.0000 0. 2 6 7 39.99 62.07 0. 1.0000 0. 4 6 7 194.57 60.19 0. 1.0000 0. 6 6 7 67.59 46.18 0. 1.0000 0. -7 7 7 176.56 51.39 0. 1.0000 0. -5 7 7 217.37 76.74 0. 1.0000 0. -3 7 7 139.95 50.75 0. 1.0000 0. -1 7 7 53.45 78.54 0. 1.0000 0. 1 7 7 149.16 29.80 0. 1.0000 0. 3 7 7 102.70 78.93 0. 1.0000 0. 5 7 7 90.54 73.50 0. 1.0000 0. 7 7 7 324.15 76.19 0. 1.0000 0. -6 8 7 168.32 95.00 0. 1.0000 0. -4 8 7 56.80 55.80 0. 1.0000 0. -2 8 7 220.65 83.16 0. 1.0000 0. 2 8 7 273.45 42.33 0. 1.0000 0. 4 8 7 156.96 72.53 0. 1.0000 0. 6 8 7 199.09 84.07 0. 1.0000 0. -5 9 7 161.38 51.32 0. 1.0000 0. -3 9 7 152.41 92.16 0. 1.0000 0. 3 9 7 266.08 47.86 0. 1.0000 0. 5 9 7 90.98 143.57 0. 1.0000 0. -4 10 7 105.55 67.01 0. 1.0000 0. 4 10 7 304.61 71.07 0. 1.0000 0. -6 0 8 196.78 54.13 0. 1.0000 0. -4 0 8 53.81 46.05 0. 1.0000 0. -2 0 8 0.00 47.71 0. 1.0000 0. 0 0 8 883.48 34.52 0. 1.0000 0. 2 0 8 96.58 45.33 0. 1.0000 0. 4 0 8 1.15 66.24 0. 1.0000 0. 6 0 8 75.18 47.68 0. 1.0000 0. -7 1 8 0.01 3.51 0. 1.0000 0. -5 1 8 158.19 64.72 0. 1.0000 0. -3 1 8 18.44 29.68 0. 1.0000 0. -1 1 8 158.73 18.51 0. 1.0000 0. 1 1 8 18.78 17.27 0. 1.0000 0. 3 1 8 0.00 32.28 0. 1.0000 0. 5 1 8 55.80 35.79 0. 1.0000 0. 7 1 8 137.61 62.01 0. 1.0000 0. -8 2 8 20.54 788.21 0. 1.0000 0. -6 2 8 38.34 55.55 0. 1.0000 0. -4 2 8 255.85 53.74 0. 1.0000 0. -2 2 8 119.84 11.61 0. 1.0000 0. 0 2 8 39.22 31.78 0. 1.0000 0. 2 2 8 96.41 21.24 0. 1.0000 0. 4 2 8 27.67 34.33 0. 1.0000 0. 6 2 8 38.29 63.90 0. 1.0000 0. -7 3 8 215.66 64.68 0. 1.0000 0. -5 3 8 21.41 82.29 0. 1.0000 0. -3 3 8 239.74 26.95 0. 1.0000 0. -1 3 8 22.22 28.99 0. 1.0000 0. 1 3 8 26.61 30.61 0. 1.0000 0. 3 3 8 126.86 26.11 0. 1.0000 0. 5 3 8 1.52 99.22 0. 1.0000 0. -6 4 8 237.14 78.39 0. 1.0000 0. -4 4 8 329.03 37.63 0. 1.0000 0. -2 4 8 275.95 51.78 0. 1.0000 0. 0 4 8 64.61 29.09 0. 1.0000 0. 2 4 8 0.00 28.46 0. 1.0000 0. 4 4 8 38.70 37.60 0. 1.0000 0. 6 4 8 76.54 77.72 0. 1.0000 0. -7 5 8 194.94 56.45 0. 1.0000 0. -5 5 8 338.37 44.24 0. 1.0000 0. -3 5 8 148.99 71.05 0. 1.0000 0. -1 5 8 124.29 45.62 0. 1.0000 0. 1 5 8 0.00 69.43 0. 1.0000 0. 3 5 8 256.95 82.22 0. 1.0000 0. 5 5 8 256.66 43.80 0. 1.0000 0. -6 6 8 194.75 47.46 0. 1.0000 0. -4 6 8 170.00 97.54 0. 1.0000 0. -2 6 8 0.00 56.47 0. 1.0000 0. 0 6 8 0.00 47.09 0. 1.0000 0. 2 6 8 80.43 55.45 0. 1.0000 0. 4 6 8 143.73 78.91 0. 1.0000 0. -5 7 8 88.83 76.75 0. 1.0000 0. -3 7 8 164.38 68.47 0. 1.0000 0. -1 7 8 32.82 47.27 0. 1.0000 0. 1 7 8 152.68 108.78 0. 1.0000 0. 3 7 8 119.89 64.78 0. 1.0000 0. -4 8 8 164.43 46.96 0. 1.0000 0. -2 8 8 82.50 51.49 0. 1.0000 0. 0 8 8 342.57 119.50 0. 1.0000 0. 2 8 8 58.01 816.89 0. 1.0000 0. -4 0 9 1.09 48.15 0. 1.0000 0. -2 0 9 0.00 157.55 0. 1.0000 0. 0 0 9 10.91 42.08 0. 1.0000 0. 2 0 9 245.06 56.40 0. 1.0000 0. 4 0 9 28.66 65.10 0. 1.0000 0. -5 1 9 121.25 27.81 0. 1.0000 0. -3 1 9 101.97 34.20 0. 1.0000 0. -1 1 9 100.24 43.15 0. 1.0000 0. 1 1 9 71.44 33.58 0. 1.0000 0. 3 1 9 246.31 44.94 0. 1.0000 0. -4 2 9 465.62 77.55 0. 1.0000 0. -2 2 9 48.84 29.91 0. 1.0000 0. 0 2 9 405.50 72.87 0. 1.0000 0. 2 2 9 206.22 28.46 0. 1.0000 0. 4 2 9 339.06 35.96 0. 1.0000 0. -3 3 9 191.02 28.26 0. 1.0000 0. -1 3 9 343.96 33.25 0. 1.0000 0. 1 3 9 128.96 45.39 0. 1.0000 0. 3 3 9 93.67 30.79 0. 1.0000 0. -4 4 9 75.74 46.05 0. 1.0000 0. -2 4 9 325.87 56.96 0. 1.0000 0. 0 4 9 453.84 39.01 0. 1.0000 0. 2 4 9 144.84 37.02 0. 1.0000 0. -3 5 9 536.42 98.14 0. 1.0000 0. -1 5 9 563.82 31.08 0. 1.0000 0. 1 5 9 269.50 39.34 0. 1.0000 0. -512 # 796 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 0.4950(3) 0.0000 0.3468(3) 0.0215 1.0000 Uani S T . . . . O2 O 0.6016(7) 0.0846(8) 0.6262(12) 0.039(3) 1.0000 Uiso D U . . . . O1 O 0.5996(7) 0.0871(8) 0.3895(12) 0.039(3) 1.0000 Uiso D U . . . . N1 N 0.4939(7) 0.0000 0.1301(18) 0.016(4) 1.0000 Uiso DS U . . . . C4 C 0.7228(8) 0.2180(9) 0.6283(17) 0.040(3) 1.0000 Uiso D U . . . . C2 C 0.6891(7) 0.1834(7) 0.5043(16) 0.040(3) 1.0000 Uiso D U . . . . C1 C 0.6235(7) 0.1111(7) 0.5087(12) 0.039(3) 1.0000 Uiso D U . . . . C3 C 0.7164(8) 0.2159(9) 0.3807(18) 0.040(3) 1.0000 Uiso D U . . . . C5 C 0.3983(13) 0.0000 0.065(3) 0.016(4) 0.5000 Uiso DS U . . . . C7 C 0.5420(7) 0.0748(8) 0.086(2) 0.016(4) 0.5000 Uiso D U . . . . C8 C 0.5936(12) -0.0000 0.093(3) 0.016(4) 0.5000 Uiso DS U . . . . C6 C 0.4577(8) 0.0774(8) 0.072(2) 0.016(4) 0.5000 Uiso D U . . . . H41 H 0.7060 0.1981 0.7158 0.0479 1.0000 Uiso R . . . . . H31 H 0.6920 0.1912 0.2975 0.0479 1.0000 Uiso R . . . . . H71 H 0.6056 0.0736 0.1244 0.0183 0.5000 Uiso R . . . . . H72 H 0.5101 0.1220 0.1207 0.0183 0.5000 Uiso R . . . . . H51 H 0.3651 0.0479 0.0934 0.0182 0.5000 Uiso R . . . . . H52 H 0.3651 -0.0479 0.0934 0.0182 0.5000 Uiso R . . . . . H61 H 0.4965 0.1218 0.1053 0.0189 0.5000 Uiso R . . . . . H62 H 0.3943 0.0859 0.1009 0.0189 0.5000 Uiso R . . . . . H81 H 0.6237 0.0479 0.1310 0.0188 0.5000 Uiso . . . . . . H82 H 0.6235 -0.0476 0.1310 0.0188 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 0.025(3) 0.026(4) 0.0133(19) 0.0000 0.0026(15) 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 6_555 78.3(3) yes Zn1 2_656 Zn1 . O2 2_656 82.9(4) yes O1 6_555 Zn1 . O2 2_656 89.22(9) yes Zn1 2_656 Zn1 . O2 5_656 82.9(4) yes O1 6_555 Zn1 . O2 5_656 161.1(5) yes O2 2_656 Zn1 . O2 5_656 89.2(2) yes Zn1 2_656 Zn1 . O1 . 78.3(3) yes O1 6_555 Zn1 . O1 . 86.2(2) yes O2 2_656 Zn1 . O1 . 161.1(5) yes O2 5_656 Zn1 . O1 . 89.22(9) yes Zn1 2_656 Zn1 . N1 . 177.7(4) yes O1 6_555 Zn1 . N1 . 100.1(4) yes O2 2_656 Zn1 . N1 . 98.7(4) yes O2 5_656 Zn1 . N1 . 98.7(4) yes O1 . Zn1 . N1 . 100.1(4) yes Zn1 2_656 O2 . C1 . 123.8(12) yes Zn1 . O1 . C1 . 124.3(12) yes C7 6_555 N1 . C6 6_555 48.1(6) yes C7 6_555 N1 . Zn1 . 107.4(11) yes C6 6_555 N1 . Zn1 . 111.7(11) yes C7 6_555 N1 . C5 . 107.9(11) yes C6 6_555 N1 . C5 . 62.3(6) yes Zn1 . N1 . C5 . 113.5(14) yes C7 6_555 N1 . C7 . 112.7(14) yes C6 6_555 N1 . C7 . 140.2(15) yes Zn1 . N1 . C7 . 107.4(11) yes C5 . N1 . C7 . 107.9(11) yes C7 6_555 N1 . C8 . 58.0(6) yes C6 6_555 N1 . C8 . 103.4(10) yes Zn1 . N1 . C8 . 105.8(14) yes C5 . N1 . C8 . 140.7(15) yes C7 . N1 . C8 . 58.0(6) yes C7 6_555 N1 . C6 . 140.2(15) yes C6 6_555 N1 . C6 . 119.2(15) yes Zn1 . N1 . C6 . 111.7(11) yes C5 . N1 . C6 . 62.3(6) yes C7 . N1 . C6 . 48.1(6) yes C8 . N1 . C6 . 103.4(10) yes C3 4_656 C4 . C2 . 117.3(17) yes C3 4_656 C4 . H41 . 120.3 no C2 . C4 . H41 . 122.4 no C4 . C2 . C1 . 119.3(15) yes C4 . C2 . C3 . 119.1(14) yes C1 . C2 . C3 . 121.6(15) yes C2 . C1 . O2 . 117.9(13) yes C2 . C1 . O1 . 111.7(13) yes O2 . C1 . O1 . 130.4(16) yes C4 4_656 C3 . C2 . 123.6(18) yes C4 4_656 C3 . H31 . 119.1 no C2 . C3 . H31 . 117.3 no C8 2_655 C5 . C6 6_555 89.0(18) yes C8 2_655 C5 . N1 . 109(2) yes C6 6_555 C5 . N1 . 58.8(5) yes C8 2_655 C5 . H52 6_555 109.9 no C6 6_555 C5 . H52 6_555 160.7 no N1 . C5 . H52 6_555 109.4 no C8 2_655 C5 . H51 6_555 109.9 no C6 6_555 C5 . H51 6_555 65.4 no N1 . C5 . H51 6_555 109.4 no H52 6_555 C5 . H51 6_555 109.5 no C8 2_655 C5 . C6 . 89.0(18) yes C6 6_555 C5 . C6 . 112.8(13) yes N1 . C5 . C6 . 58.8(5) yes H52 6_555 C5 . C6 . 65.4 no H51 6_555 C5 . C6 . 160.7 no C8 2_655 C5 . H51 . 109.9 no C6 6_555 C5 . H51 . 160.7 no N1 . C5 . H51 . 109.4 no H51 6_555 C5 . H51 . 109.5 no C8 2_655 C5 . H52 . 109.9 no C6 6_555 C5 . H52 . 65.4 no N1 . C5 . H52 . 109.4 no H52 6_555 C5 . H52 . 109.5 no C6 . C5 . H51 . 65.4 no C6 . C5 . H52 . 160.7 no H51 . C5 . H52 . 109.5 no C6 5_655 C7 . N1 . 109.1(17) yes C6 5_655 C7 . H82 6_555 107.7 no N1 . C7 . H82 6_555 92.2 no C6 5_655 C7 . C8 . 92.7(17) yes N1 . C7 . C8 . 61.0(6) yes H82 6_555 C7 . C8 . 40.7 no C6 5_655 C7 . C6 . 86(2) yes N1 . C7 . C6 . 65.9(6) yes H82 6_555 C7 . C6 . 157.4 no C8 . C7 . C6 . 122.9(14) yes C6 5_655 C7 . H71 . 110.0 no N1 . C7 . H71 . 108.3 no H82 6_555 C7 . H71 . 19.0 no C8 . C7 . H71 . 59.6 no C6 . C7 . H71 . 164.3 no C6 5_655 C7 . H72 . 109.9 no N1 . C7 . H72 . 110.0 no H82 6_555 C7 . H72 . 126.0 no C8 . C7 . H72 . 157.4 no C6 . C7 . H72 . 62.0 no C6 5_655 C7 . H61 . 100.5 no N1 . C7 . H61 . 105.8 no H82 6_555 C7 . H61 . 139.3 no C8 . C7 . H61 . 164.2 no C6 . C7 . H61 . 50.4 no C6 5_655 C7 . H81 . 107.6 no N1 . C7 . H81 . 92.4 no H82 6_555 C7 . H81 . 0.3 no C8 . C7 . H81 . 40.9 no C6 . C7 . H81 . 157.6 no H71 . C7 . H72 . 109.5 no H71 . C7 . H61 . 122.4 no H72 . C7 . H61 . 13.3 no H71 . C7 . H81 . 18.8 no H72 . C7 . H81 . 125.9 no H61 . C7 . H81 . 139.1 no C5 2_655 C8 . N1 . 111(2) yes C5 2_655 C8 . C7 . 90.8(18) yes N1 . C8 . C7 . 61.0(6) yes C5 2_655 C8 . C7 6_555 90.8(18) yes N1 . C8 . C7 6_555 61.0(6) yes C7 . C8 . C7 6_555 118.2(14) yes C5 2_655 C8 . H81 6_555 109.3 no N1 . C8 . H81 6_555 109.0 no C7 . C8 . H81 6_555 159.8 no C7 6_555 C8 . H81 6_555 62.3 no C5 2_655 C8 . H82 6_555 109.5 no N1 . C8 . H82 6_555 108.9 no C7 . C8 . H82 6_555 62.3 no C7 6_555 C8 . H82 6_555 159.7 no H81 6_555 C8 . H82 6_555 109.6 no C5 2_655 C8 . H71 6_555 103.1 no N1 . C8 . H71 6_555 93.7 no C7 . C8 . H71 6_555 154.3 no C7 6_555 C8 . H71 6_555 41.4 no H81 6_555 C8 . H71 6_555 21.0 no C5 2_655 C8 . H71 . 103.1 no N1 . C8 . H71 . 93.7 no C7 . C8 . H71 . 41.4 no C7 6_555 C8 . H71 . 154.3 no H81 6_555 C8 . H71 . 129.8 no C5 2_655 C8 . H81 . 109.3 no N1 . C8 . H81 . 109.0 no C7 . C8 . H81 . 62.3 no C7 6_555 C8 . H81 . 159.8 no H81 6_555 C8 . H81 . 109.7 no C5 2_655 C8 . H82 . 109.5 no N1 . C8 . H82 . 108.9 no C7 . C8 . H82 . 159.7 no C7 6_555 C8 . H82 . 62.3 no H81 6_555 C8 . H82 . 0.2 no H82 6_555 C8 . H71 6_555 129.7 no H82 6_555 C8 . H71 . 21.0 no H71 6_555 C8 . H71 . 148.3 no H82 6_555 C8 . H81 . 0.2 no H71 6_555 C8 . H81 . 129.8 no H71 . C8 . H81 . 21.0 no H82 6_555 C8 . H82 . 109.6 no H71 6_555 C8 . H82 . 21.0 no H71 . C8 . H82 . 129.7 no H81 . C8 . H82 . 109.6 no C7 5_655 C6 . C5 . 87.3(16) yes C7 5_655 C6 . N1 . 109.9(16) yes C5 . C6 . N1 . 58.9(5) yes C7 5_655 C6 . C7 . 94(2) yes C5 . C6 . C7 . 121.5(12) yes N1 . C6 . C7 . 66.0(6) yes C7 5_655 C6 . H72 . 113.9 no C5 . C6 . H72 . 155.6 no N1 . C6 . H72 . 100.7 no C7 . C6 . H72 . 48.6 no C7 5_655 C6 . H61 . 109.4 no C5 . C6 . H61 . 162.9 no N1 . C6 . H61 . 109.8 no C7 . C6 . H61 . 55.3 no H72 . C6 . H61 . 9.1 no C7 5_655 C6 . H62 . 109.3 no C5 . C6 . H62 . 67.1 no N1 . C6 . H62 . 109.4 no C7 . C6 . H62 . 155.7 no H72 . C6 . H62 . 113.3 no H61 . C6 . H62 . 109.0 no C7 . H71 . H82 6_555 122.1 no C7 . H71 . C8 . 79.0 no H82 6_555 H71 . C8 . 43.4 no C7 . H71 . H81 . 122.7 no H82 6_555 H71 . H81 . 0.6 no C8 . H71 . H81 . 43.9 no C6 . H72 . C7 . 69.4 no C5 . H51 . H62 . 115.4 no H62 6_555 H52 . C5 . 115.4 no C7 . H61 . C6 . 74.3 no H51 . H62 . C6 . 111.9 no H52 6_555 H62 . C6 . 111.9 no C8 . H81 . H71 . 115.1 no C8 . H81 . C7 . 76.8 no H71 . H81 . C7 . 38.5 no C8 . H82 . H71 6_555 115.6 no C8 . H82 . C7 6_555 77.0 no H71 6_555 H82 . C7 6_555 38.9 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_656 2.941(5) yes Zn1 . O1 6_555 2.086(16) yes Zn1 . O2 2_656 1.972(16) yes Zn1 . O2 5_656 1.972(16) yes Zn1 . O1 . 2.086(16) yes Zn1 . N1 . 2.082(18) yes O2 . C1 . 1.260(9) yes O1 . C1 . 1.245(9) yes N1 . C7 6_555 1.470(9) yes N1 . C6 6_555 1.469(9) yes N1 . C5 . 1.471(9) yes N1 . C7 . 1.470(9) yes N1 . C8 . 1.471(9) yes N1 . C6 . 1.469(9) yes C4 . C3 4_656 1.387(7) yes C4 . C2 . 1.388(9) yes C4 . H41 . 0.940 no C2 . C1 . 1.506(9) yes C2 . C3 . 1.371(9) yes C3 . H31 . 0.950 no C5 . C8 2_655 1.5230(7) yes C5 . C6 6_555 1.521(15) yes C5 . H52 6_555 0.960 no C5 . H51 6_555 0.960 no C5 . C6 . 1.521(15) yes C5 . H51 . 0.960 no C5 . H52 . 0.960 no C7 . C6 5_655 1.5230(7) yes C7 . H82 6_555 1.296 no C7 . C8 . 1.426(15) yes C7 . C6 . 1.198(15) yes C7 . H71 . 0.960 no C7 . H72 . 0.960 no C7 . H61 . 1.024 no C7 . H81 . 1.297 no C8 . H81 6_555 0.959 no C8 . H82 6_555 0.954 no C8 . H71 6_555 1.252 no C8 . H71 . 1.252 no C8 . H81 . 0.959 no C8 . H82 . 0.954 no C6 . H72 . 1.130 no C6 . H61 . 0.959 no C6 . H62 . 0.960 no H71 . H82 6_555 0.498 no H71 . H81 . 0.496 no H51 . H62 . 0.749 no H52 . H62 6_555 0.749 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 0.351 -0.116 1330 617 '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 0 2 1 x . 1 5 1 x . -3 1 1 x . -4 2 1 x . -2 2 2 x . 5 5 2 x . -3 3 2 x . -7 5 6 x . 4 2 0 x . -2 6 1 x . -2 8 2 x . 6 6 2 x . -4 4 7 x . -4 4 2 x . 6 10 3 x . -7 5 1 x . 3 3 0 x . 2 0 2 x . 2 2 3 x . 1 3 0 x . 3 7 0 x . -1 3 3 x . -2 0 3 x . 1 1 3 x . -2 0 1 x . 4 0 2 x . 8 0 6 x . 0 6 3 x . -8 10 3 x . 1 5 3 x . 1 7 3 x . 7 3 0 x . -6 6 1 x . 0 0 5 x . 9 5 1 x . -8 4 1 x . 11 3 5 x . 7 5 0 x . 5 3 0 x . -2 0 2 x . 5 1 1 x . 3 9 7 x . 2 8 3 x . -7 7 1 x . 4 0 3 x . -6 2 1 x . 0 0 6 x . 7 1 6 x . 3 1 4 x .