#------------------------------------------------------------------------------ #$Date: 2021-10-01 01:16:56 +0300 (Fri, 01 Oct 2021) $ #$Revision: 269405 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/47/1564775.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_1564775 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 H20 N2 O8 Zn2)n. 4(C3H7NO)' _chemical_formula_sum 'C34 H48 N6 O12 Zn2' _chemical_formula_weight 863.55 _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 10.6890(6) _cell_length_b 10.6890(6) _cell_length_c 9.6506(5) _cell_measurement_reflns_used 4883 _cell_measurement_temperature 298 _cell_measurement_theta_max 17 _cell_measurement_theta_min 2 _cell_volume 1102.63(10) _computing_cell_refinement 'USER DEFINED CELL REFINEMENT' _computing_data_collection 'USER DEFINED DATA COLLECTION' _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 330000 _diffrn_ambient_temperature 298 _diffrn_measured_fraction_theta_full 0.837 _diffrn_measured_fraction_theta_max 0.837 _diffrn_measurement_device Area _diffrn_measurement_device_type Synchrotron _diffrn_measurement_method \w _diffrn_radiation_monochromator 'focussing mirrors' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.48590 _diffrn_reflns_av_R_equivalents 0.093 _diffrn_reflns_av_unetI/netI 0.130 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 5314 _diffrn_reflns_theta_full 17.687 _diffrn_reflns_theta_max 17.687 _diffrn_reflns_theta_min 2.340 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.114 _exptl_absorpt_correction_T_max 0.95 _exptl_absorpt_correction_T_min 0.58 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Siemens, 1996)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.301 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 1800 _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 1.74 _refine_diff_density_min -0.79 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.0063 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 51 _refine_ls_number_reflns 557 _refine_ls_number_restraints 167 _refine_ls_R_factor_all 0.1292 _refine_ls_R_factor_gt 0.1169 _refine_ls_shift/su_max 0.0001492 _refine_ls_shift/su_mean 0.0000141 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.17P)^2^ + 0.75P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.4487 _refine_ls_wR_factor_gt 0.4331 _refine_ls_wR_factor_ref 0.2030 _reflns_limit_h_max 8 _reflns_limit_h_min 0 _reflns_limit_k_max 13 _reflns_limit_k_min 0 _reflns_limit_l_max 12 _reflns_limit_l_min 0 _reflns_number_gt 506 _reflns_number_total 600 _reflns_threshold_expression I>2.0\s(I) _oxford_diffrn_Wilson_B_factor 1.77 _oxford_diffrn_Wilson_scale 17.49 _oxford_refine_ls_r_factor_ref 0.0800 _oxford_refine_ls_scale 0.546(6) _oxford_reflns_number_all 600 _iucr_refine_instructions_details ; # # Punched on 26/05/21 at 00:29:13 # #LIST 12 BLOCK SCALE X'S U'S RIDE C ( 3,X'S) H ( 32,X'S) RIDE C ( 4,X'S) H ( 41,X'S) RIDE C ( 5,X'S) H ( 51,X'S) END # # Punched on 26/05/21 at 00:29:13 # #LIST 16 DIST 1.472,.01= N(1) TO C(4) DIST 1.472,.01= N(1) TO C(5) DIST 1.472,.01= N(1) TO C(4,2) DIST 1.472,.01= N(1) TO C(4,3) DIST 1.472,.01= N(1) TO C(4,4) DIST 1.252,.01= O(1) TO C(1) DIST 1.499,.01= C(1) TO C(2) DIST 1.375,.01= C(2) TO C(3) DIST 1.375,.01= C(2) TO C(3,-3,1,0,0,1) DIST 1.397,.01= C(3) TO C(3,5,1,1) DIST 1.540,.01= C(4) TO C(4,-3,1,0,0,2) DIST 1.540,.01= C(5) TO C(5,-7,1,0,0,2) ANGL 120,1= C(2) TO C(1) TO O(1) ANGL 120,1= C(3) TO C(2) TO C(1) ANGL 120, 1 = C(3) TO C(2) TO C(3,-3,1,0,0,1) REM HREST START (DO NOT REMOVE THIS LINE) REM HREST END (DO NOT REMOVE THIS LINE) PLANAR 0.010000 O(1) C(1) C(2) C(3) PLANAR 0.010000 C(4) N(1) C(4,3) C(4,-8,1,0,0,2) PLANAR 0.010000 C(5) N(1) C(5,7) C(5,-7,1,0,0,2) REM DELU START (DO NOT REMOVE THIS LINE) VIBR .0, 0.00200 = N(1) TO C(5,2) VIBR .0, 0.00200 = N(1) TO C(5,3) VIBR .0, 0.00200 = N(1) TO C(5,4) VIBR .0, 0.00200 = N(1) TO C(4,2) VIBR .0, 0.00200 = N(1) TO C(4,7) VIBR .0, 0.00200 = N(1) TO C(4,3) VIBR .0, 0.00200 = N(1) TO C(4) VIBR .0, 0.00200 = N(1) TO C(5) VIBR .0, 0.00500 = C(5,3) TO C(5,2) VIBR .0, 0.00500 = C(5,4) TO C(5,2) VIBR .0, 0.00500 = C(5,4) TO C(5,3) VIBR .0, 0.00500 = C(4,2) TO C(5,2) VIBR .0, 0.00500 = C(4,2) TO C(5,3) VIBR .0, 0.00500 = C(4,2) TO C(5,4) VIBR .0, 0.00500 = C(4,7) TO C(5,2) VIBR .0, 0.00500 = C(4,7) TO C(5,3) VIBR .0, 0.00500 = C(4,7) TO C(5,4) VIBR .0, 0.00500 = C(4,7) TO C(4,2) VIBR .0, 0.00500 = C(4,3) TO C(5,2) VIBR .0, 0.00500 = C(4,3) TO C(5,3) VIBR .0, 0.00500 = C(4,3) TO C(5,4) VIBR .0, 0.00500 = C(4,3) TO C(4,2) VIBR .0, 0.00500 = C(4,3) TO C(4,7) VIBR .0, 0.00500 = C(4) TO C(5,2) VIBR .0, 0.00500 = C(4) TO C(5,3) VIBR .0, 0.00500 = C(4) TO C(5,4) VIBR .0, 0.00500 = C(4) TO C(4,2) VIBR .0, 0.00500 = C(4) TO C(4,7) VIBR .0, 0.00500 = C(4) TO C(4,3) VIBR .0, 0.00500 = C(5) TO C(5,2) VIBR .0, 0.00500 = C(5) TO C(5,3) VIBR .0, 0.00500 = C(5) TO C(5,4) VIBR .0, 0.00500 = C(5) TO C(4,2) VIBR .0, 0.00500 = C(5) TO C(4,7) VIBR .0, 0.00500 = C(5) TO C(4,3) VIBR .0, 0.00500 = C(5) TO C(4) VIBR .0, 0.00200 = O(1) TO O(1,6) VIBR .0, 0.00200 = O(1) TO O(1,7) VIBR .0, 0.00200 = O(1) TO C(1) VIBR .0, 0.00500 = O(1,7) TO O(1,6) VIBR .0, 0.00500 = C(1) TO O(1,6) VIBR .0, 0.00500 = C(1) TO O(1,7) VIBR .0, 0.00200 = C(1) TO C(1,7) VIBR .0, 0.00200 = C(1) TO C(2) VIBR .0, 0.00500 = O(1,-3,1,0,0,1) TO C(1,7) VIBR .0, 0.00500 = O(1) TO C(1,7) VIBR .0, 0.00500 = O(1) TO O(1,-3,1,0,0,1) VIBR .0, 0.00500 = C(2) TO C(1,7) VIBR .0, 0.00500 = C(2) TO O(1,-3,1,0,0,1) VIBR .0, 0.00500 = C(2) TO O(1) VIBR .0, 0.00200 = C(2) TO C(3,-3,1,0,0,1) VIBR .0, 0.00200 = C(2) TO C(2,-5,1,0,0,1) 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(2,-5,1,0,0,1) TO C(1) VIBR .0, 0.00500 = C(2,-5,1,0,0,1) TO C(3,-3,1,0,0,1) 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, 0.00500 = C(3) TO C(2,-5,1,0,0,1) VIBR .0, 0.00200 = C(3) TO C(3,5,1,1) VIBR .0, 0.00500 = C(2) TO C(3,5,1,1) VIBR .0, 0.00200 = C(4) TO C(4,-3,1,0,0,2) VIBR .0, 0.00500 = N(1) TO C(4,-3,1,0,0,2) VIBR .0, 0.00200 = C(5) TO C(5,-3,1,0,0,2) VIBR .0, 0.00500 = N(1) TO C(5,-3,1,0,0,2) REM DELU END (DO NOT REMOVE THIS LINE) REM THERMSIM START (DO NOT REMOVE THIS LINE) U(IJ) .0, 0.04000 = N(1) TO C(5,2) U(IJ) .0, 0.04000 = N(1) TO C(5,3) U(IJ) .0, 0.04000 = N(1) TO C(5,4) U(IJ) .0, 0.04000 = N(1) TO C(4,2) U(IJ) .0, 0.04000 = N(1) TO C(4,7) U(IJ) .0, 0.04000 = N(1) TO C(4,3) U(IJ) .0, 0.04000 = N(1) TO C(4) U(IJ) .0, 0.04000 = N(1) TO C(5) U(IJ) .0, 0.04000 = O(1) TO O(1,6) U(IJ) .0, 0.04000 = O(1) TO O(1,7) U(IJ) .0, 0.04000 = O(1) TO C(1) U(IJ) .0, 0.04000 = C(1) TO C(1,7) U(IJ) .0, 0.04000 = C(1) TO C(2) U(IJ) .0, 0.04000 = C(2) TO C(3,-3,1,0,0,1) U(IJ) .0, 0.04000 = C(2) TO C(2,-5,1,0,0,1) U(IJ) .0, 0.04000 = C(2) TO C(3) U(IJ) .0, 0.04000 = C(3) TO C(3,5,1,1) U(IJ) .0, 0.04000 = C(4) TO C(4,-3,1,0,0,2) U(IJ) .0, 0.04000 = C(5) TO C(5,-3,1,0,0,2) REM THERMSIM END (DO NOT REMOVE THIS LINE) END ; _cod_data_source_file d1sc03108b2.cif _cod_data_source_block 2_DMF_033GPa _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 1102.63(14) _cod_original_sg_symbol_H-M 'P 4/m m m ' _cod_database_code 1564775 _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 0 -3 0 228.07 15.98 0. 1.0000 0. 0 3 0 234.19 16.18 0. 1.0000 0. 0 3 0 226.90 16.02 0. 1.0000 0. 0 3 0 218.88 16.17 0. 1.0000 0. 0 4 0 228.16 15.98 0. 1.0000 0. 0 4 0 209.37 16.06 0. 1.0000 0. 0 4 0 223.64 16.22 0. 1.0000 0. 0 -4 0 216.40 15.88 0. 1.0000 0. 1 4 0 446.62 31.21 0. 1.0000 0. 1 -4 0 470.76 31.48 0. 1.0000 0. -1 4 0 434.87 31.72 0. 1.0000 0. -1 4 0 454.78 31.43 0. 1.0000 0. 1 4 0 443.66 31.65 0. 1.0000 0. 1 -4 0 454.33 31.76 0. 1.0000 0. -2 4 0 535.90 36.17 0. 1.0000 0. 2 -4 0 497.51 36.09 0. 1.0000 0. -3 4 0 517.06 34.95 0. 1.0000 0. -3 4 0 477.40 34.68 0. 1.0000 0. -4 5 0 444.81 31.81 0. 1.0000 0. 0 6 0 122.79 12.57 0. 1.0000 0. 0 -6 0 133.26 11.85 0. 1.0000 0. 0 6 0 122.81 11.65 0. 1.0000 0. 0 -6 0 160.39 12.29 0. 1.0000 0. -1 6 0 831.85 55.90 0. 1.0000 0. 1 6 0 779.10 56.00 0. 1.0000 0. -2 6 0 620.66 43.48 0. 1.0000 0. 2 6 0 624.87 43.55 0. 1.0000 0. 2 -6 0 617.38 43.62 0. 1.0000 0. -2 6 0 627.68 44.09 0. 1.0000 0. -3 6 0 633.88 43.98 0. 1.0000 0. 3 -6 0 607.63 44.14 0. 1.0000 0. -4 6 0 614.20 43.46 0. 1.0000 0. 0 7 0 56.90 8.51 0. 1.0000 0. 0 -7 0 72.61 10.71 0. 1.0000 0. 0 7 0 71.34 10.79 0. 1.0000 0. 0 -7 0 79.06 10.32 0. 1.0000 0. 1 7 0 452.77 36.59 0. 1.0000 0. -1 7 0 513.23 36.60 0. 1.0000 0. 1 -7 0 514.68 35.88 0. 1.0000 0. 1 7 0 509.47 36.21 0. 1.0000 0. -1 7 0 516.23 36.33 0. 1.0000 0. 1 -7 0 507.56 36.63 0. 1.0000 0. 2 7 0 556.12 40.20 0. 1.0000 0. -2 7 0 545.93 40.04 0. 1.0000 0. 2 -7 0 574.30 39.94 0. 1.0000 0. -2 7 0 553.09 40.13 0. 1.0000 0. 2 -7 0 584.96 40.63 0. 1.0000 0. 3 -7 0 524.05 37.53 0. 1.0000 0. 3 -7 0 538.67 38.39 0. 1.0000 0. -3 7 0 507.11 38.29 0. 1.0000 0. -3 7 0 527.15 37.66 0. 1.0000 0. -4 7 0 257.11 21.25 0. 1.0000 0. -4 7 0 273.66 21.86 0. 1.0000 0. -5 7 0 122.26 14.33 0. 1.0000 0. 0 8 0 106.28 13.99 0. 1.0000 0. 0 8 0 133.02 14.49 0. 1.0000 0. 0 -8 0 129.78 13.74 0. 1.0000 0. 0 -8 0 124.09 14.44 0. 1.0000 0. -1 8 0 169.47 17.18 0. 1.0000 0. 1 -8 0 172.91 17.12 0. 1.0000 0. 1 8 0 195.48 17.63 0. 1.0000 0. -1 8 0 156.86 17.70 0. 1.0000 0. 1 8 0 165.77 16.56 0. 1.0000 0. 1 -8 0 180.27 16.13 0. 1.0000 0. 2 8 0 255.18 22.01 0. 1.0000 0. 2 -8 0 260.68 21.73 0. 1.0000 0. -2 8 0 260.52 21.71 0. 1.0000 0. 2 -8 0 242.34 22.94 0. 1.0000 0. -2 8 0 264.80 23.03 0. 1.0000 0. -3 8 0 335.27 25.01 0. 1.0000 0. 3 -8 0 320.99 26.39 0. 1.0000 0. -3 8 0 303.32 27.05 0. 1.0000 0. 3 -8 0 323.08 25.26 0. 1.0000 0. -4 8 0 279.60 20.75 0. 1.0000 0. -4 8 0 218.69 22.19 0. 1.0000 0. -5 8 0 123.47 15.88 0. 1.0000 0. 0 -9 0 98.95 14.34 0. 1.0000 0. 0 9 0 101.83 14.81 0. 1.0000 0. 0 -9 0 98.57 13.36 0. 1.0000 0. 0 9 0 99.32 15.81 0. 1.0000 0. -1 9 0 131.87 15.69 0. 1.0000 0. 1 -9 0 176.17 17.23 0. 1.0000 0. -1 9 0 134.20 17.50 0. 1.0000 0. 1 9 0 146.31 16.83 0. 1.0000 0. 1 -9 0 144.84 15.79 0. 1.0000 0. 1 9 0 161.78 19.16 0. 1.0000 0. -2 9 0 357.79 27.60 0. 1.0000 0. -2 9 0 330.90 26.28 0. 1.0000 0. 2 -9 0 318.58 27.09 0. 1.0000 0. 2 9 0 325.51 26.67 0. 1.0000 0. 2 -9 0 327.21 26.14 0. 1.0000 0. -3 9 0 238.22 21.94 0. 1.0000 0. 3 -9 0 224.42 20.56 0. 1.0000 0. -3 9 0 257.15 20.90 0. 1.0000 0. 3 -9 0 213.78 22.70 0. 1.0000 0. -4 9 0 118.48 15.31 0. 1.0000 0. -4 9 0 111.77 17.43 0. 1.0000 0. 4 -9 0 117.62 14.12 0. 1.0000 0. -5 9 0 93.76 16.49 0. 1.0000 0. -6 9 0 79.68 11.17 0. 1.0000 0. 0 -10 0 162.99 17.50 0. 1.0000 0. 0 10 0 150.71 18.79 0. 1.0000 0. 0 -10 0 145.99 17.19 0. 1.0000 0. 0 10 0 148.32 17.80 0. 1.0000 0. 1 -10 0 89.22 13.78 0. 1.0000 0. 1 10 0 85.87 10.56 0. 1.0000 0. -1 10 0 103.84 13.88 0. 1.0000 0. 1 -10 0 91.59 16.55 0. 1.0000 0. -1 10 0 79.27 10.20 0. 1.0000 0. -1 -10 0 69.49 13.45 0. 1.0000 0. -2 10 0 154.01 16.49 0. 1.0000 0. 2 -10 0 141.71 17.91 0. 1.0000 0. 2 -10 0 122.17 16.00 0. 1.0000 0. 2 10 0 155.27 19.00 0. 1.0000 0. -2 10 0 162.23 19.38 0. 1.0000 0. 3 -10 0 126.77 18.15 0. 1.0000 0. -3 10 0 145.32 16.45 0. 1.0000 0. -3 10 0 151.33 20.03 0. 1.0000 0. 3 -10 0 135.40 16.44 0. 1.0000 0. 4 -10 0 143.82 17.68 0. 1.0000 0. 4 -10 0 122.83 15.75 0. 1.0000 0. -4 10 0 96.55 13.00 0. 1.0000 0. -4 10 0 120.62 16.90 0. 1.0000 0. 5 -10 0 103.99 14.05 0. 1.0000 0. -5 10 0 89.68 11.94 0. 1.0000 0. -5 10 0 93.36 14.49 0. 1.0000 0. -6 10 0 71.02 12.09 0. 1.0000 0. 0 -11 0 162.14 18.31 0. 1.0000 0. 0 11 0 147.69 21.66 0. 1.0000 0. 0 -11 0 183.32 19.38 0. 1.0000 0. 0 11 0 146.92 19.19 0. 1.0000 0. -1 11 0 144.58 16.54 0. 1.0000 0. 1 11 0 114.77 18.80 0. 1.0000 0. 1 -11 0 136.99 17.81 0. 1.0000 0. 1 11 0 132.89 17.15 0. 1.0000 0. -1 -11 0 116.16 17.51 0. 1.0000 0. 1 -11 0 130.19 19.01 0. 1.0000 0. -2 11 0 141.13 20.41 0. 1.0000 0. 2 -11 0 112.29 15.91 0. 1.0000 0. 2 -11 0 130.85 18.25 0. 1.0000 0. 2 11 0 131.13 17.98 0. 1.0000 0. -2 11 0 142.52 16.38 0. 1.0000 0. -3 11 0 111.33 19.57 0. 1.0000 0. 3 -11 0 103.37 18.06 0. 1.0000 0. -3 11 0 106.51 15.15 0. 1.0000 0. 3 -11 0 98.53 15.40 0. 1.0000 0. -4 11 0 52.99 11.18 0. 1.0000 0. -4 11 0 33.45 8.39 0. 1.0000 0. 4 -11 0 31.82 8.50 0. 1.0000 0. 4 -11 0 61.58 11.84 0. 1.0000 0. 5 -11 0 46.84 9.86 0. 1.0000 0. -5 11 0 43.10 8.77 0. 1.0000 0. 6 -11 0 14.62 8.48 0. 1.0000 0. -6 11 0 13.72 10.17 0. 1.0000 0. 0 12 0 60.84 10.71 0. 1.0000 0. 0 12 0 89.67 13.98 0. 1.0000 0. 0 -12 0 99.08 17.29 0. 1.0000 0. 1 -12 0 57.27 10.96 0. 1.0000 0. -1 12 0 64.48 12.35 0. 1.0000 0. 1 12 0 82.69 15.93 0. 1.0000 0. -1 -12 0 52.44 11.24 0. 1.0000 0. -1 12 0 40.37 8.60 0. 1.0000 0. 1 12 0 43.57 10.97 0. 1.0000 0. 1 -12 0 50.39 9.51 0. 1.0000 0. 2 -12 0 58.32 11.32 0. 1.0000 0. -2 12 0 59.10 12.02 0. 1.0000 0. 2 -12 0 65.93 10.39 0. 1.0000 0. 2 12 0 62.93 10.92 0. 1.0000 0. -2 -12 0 56.42 10.27 0. 1.0000 0. -2 12 0 50.99 9.13 0. 1.0000 0. -3 12 0 54.45 9.78 0. 1.0000 0. 3 -12 0 48.97 9.65 0. 1.0000 0. -3 12 0 49.00 12.37 0. 1.0000 0. 3 -12 0 38.66 10.58 0. 1.0000 0. -4 12 0 40.63 9.93 0. 1.0000 0. 4 -12 0 24.59 11.28 0. 1.0000 0. -4 12 0 24.59 12.19 0. 1.0000 0. 4 -12 0 25.51 9.63 0. 1.0000 0. -5 12 0 46.28 12.33 0. 1.0000 0. 5 -12 0 26.01 9.31 0. 1.0000 0. -5 12 0 26.43 8.66 0. 1.0000 0. 0 13 0 30.59 8.70 0. 1.0000 0. 0 13 0 79.65 15.66 0. 1.0000 0. 0 -13 0 50.74 11.40 0. 1.0000 0. -1 13 0 49.92 12.48 0. 1.0000 0. 1 13 0 42.21 11.20 0. 1.0000 0. -1 13 0 16.87 7.95 0. 1.0000 0. -1 -13 0 19.00 9.82 0. 1.0000 0. 1 -13 0 27.72 10.13 0. 1.0000 0. 1 13 0 55.59 16.88 0. 1.0000 0. 1 -13 0 37.07 10.22 0. 1.0000 0. 2 -13 0 21.08 9.98 0. 1.0000 0. 2 -13 0 21.34 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72.76 16.01 0. 1.0000 0. 4 -3 -10 75.23 10.26 0. 1.0000 0. 3 -4 10 66.16 11.82 0. 1.0000 0. -4 -3 10 100.07 8.45 0. 1.0000 0. 4 -3 -10 79.58 10.12 0. 1.0000 0. 3 -4 -10 81.83 12.60 0. 1.0000 0. -3 -4 10 120.58 19.77 0. 1.0000 0. -3 4 -10 76.25 13.78 0. 1.0000 0. -3 -4 10 97.50 8.25 0. 1.0000 0. -4 3 10 99.32 15.57 0. 1.0000 0. 3 4 10 81.88 11.06 0. 1.0000 0. 3 -4 -10 70.04 9.75 0. 1.0000 0. 4 -3 10 97.74 17.67 0. 1.0000 0. 3 4 10 66.43 13.21 0. 1.0000 0. 4 -4 10 46.17 10.21 0. 1.0000 0. 4 4 -10 31.57 8.57 0. 1.0000 0. -4 4 10 39.70 7.78 0. 1.0000 0. -4 4 10 74.89 14.19 0. 1.0000 0. 4 -4 -10 44.08 8.13 0. 1.0000 0. 4 -4 -10 49.53 8.39 0. 1.0000 0. -4 4 -10 52.90 12.95 0. 1.0000 0. 0 5 -10 77.49 11.49 0. 1.0000 0. 0 -5 10 116.33 9.24 0. 1.0000 0. -5 0 10 107.69 9.65 0. 1.0000 0. 0 5 10 83.14 14.16 0. 1.0000 0. 0 5 10 79.48 12.00 0. 1.0000 0. 0 -5 10 87.21 16.31 0. 1.0000 0. 0 -5 -10 98.61 14.41 0. 1.0000 0. 0 -5 -10 101.09 15.12 0. 1.0000 0. 0 -5 -10 94.18 18.25 0. 1.0000 0. 1 5 -10 31.62 7.90 0. 1.0000 0. 1 -5 10 59.58 10.90 0. 1.0000 0. -1 5 10 56.07 11.20 0. 1.0000 0. -1 -5 -10 40.36 12.92 0. 1.0000 0. -1 -5 -10 73.08 15.77 0. 1.0000 0. -1 5 10 50.48 8.88 0. 1.0000 0. 1 -5 -10 62.56 12.35 0. 1.0000 0. 1 -5 -10 57.41 8.75 0. 1.0000 0. -1 5 -10 56.41 12.14 0. 1.0000 0. -1 -5 10 53.91 10.83 0. 1.0000 0. 1 -5 -10 72.08 16.89 0. 1.0000 0. 1 5 10 37.41 9.94 0. 1.0000 0. 1 5 10 45.55 10.07 0. 1.0000 0. -1 5 -10 53.95 8.55 0. 1.0000 0. 2 5 -10 39.00 8.46 0. 1.0000 0. -2 5 10 58.28 10.75 0. 1.0000 0. 2 -5 10 65.17 11.56 0. 1.0000 0. 5 -2 -10 62.28 9.29 0. 1.0000 0. -2 -5 -10 73.19 17.35 0. 1.0000 0. -2 5 10 37.50 10.59 0. 1.0000 0. -2 -5 -10 45.24 12.24 0. 1.0000 0. 2 -5 -10 37.16 8.39 0. 1.0000 0. 2 -5 -10 53.69 8.84 0. 1.0000 0. -2 5 -10 60.91 12.99 0. 1.0000 0. -2 5 -10 60.02 9.05 0. 1.0000 0. 2 5 10 63.21 10.56 0. 1.0000 0. 2 -5 -10 66.80 14.59 0. 1.0000 0. 2 5 10 59.42 11.71 0. 1.0000 0. -2 -5 10 55.32 11.60 0. 1.0000 0. 3 5 -10 45.25 9.28 0. 1.0000 0. 5 -3 -10 65.78 9.42 0. 1.0000 0. 3 -5 10 38.67 10.23 0. 1.0000 0. -3 5 10 59.84 11.67 0. 1.0000 0. -3 5 10 48.39 8.88 0. 1.0000 0. -3 -5 -10 88.52 17.97 0. 1.0000 0. 5 -3 -10 48.90 8.09 0. 1.0000 0. 3 -5 -10 56.00 8.38 0. 1.0000 0. -3 5 -10 50.06 11.54 0. 1.0000 0. 3 5 10 62.91 10.33 0. 1.0000 0. 3 5 10 77.27 14.28 0. 1.0000 0. 3 -5 -10 54.34 8.83 0. 1.0000 0. 5 -4 -10 49.25 9.02 0. 1.0000 0. 4 -5 10 47.62 11.29 0. 1.0000 0. -4 5 10 45.51 13.68 0. 1.0000 0. 5 -4 -10 54.69 9.37 0. 1.0000 0. -5 -4 10 70.21 7.39 0. 1.0000 0. -5 4 10 88.27 7.55 0. 1.0000 0. -4 5 -10 68.70 14.56 0. 1.0000 0. 4 -5 -10 66.81 9.75 0. 1.0000 0. 4 -5 -10 54.97 9.88 0. 1.0000 0. 5 -5 -10 73.92 9.99 0. 1.0000 0. -5 5 -10 80.47 14.39 0. 1.0000 0. -5 5 10 55.76 9.82 0. 1.0000 0. -5 -5 10 82.65 8.11 0. 1.0000 0. 0 -6 -10 85.63 11.94 0. 1.0000 0. 0 6 -10 105.22 12.93 0. 1.0000 0. 0 6 10 117.23 20.20 0. 1.0000 0. 0 6 10 69.52 14.54 0. 1.0000 0. 0 -6 -10 106.18 19.79 0. 1.0000 0. 0 6 10 105.97 14.46 0. 1.0000 0. 0 -6 -10 124.04 17.45 0. 1.0000 0. 0 -6 10 68.54 12.47 0. 1.0000 0. 0 6 -10 97.71 15.62 0. 1.0000 0. -1 -6 -10 35.95 14.86 0. 1.0000 0. -1 -6 -10 77.13 17.76 0. 1.0000 0. -1 6 10 43.18 9.46 0. 1.0000 0. -1 6 10 75.70 11.38 0. 1.0000 0. -6 -1 10 43.48 6.66 0. 1.0000 0. 1 6 -10 36.12 8.44 0. 1.0000 0. 1 -6 10 39.76 10.00 0. 1.0000 0. -1 6 10 30.77 7.60 0. 1.0000 0. 1 -6 -10 83.17 18.31 0. 1.0000 0. -1 6 -10 41.57 9.11 0. 1.0000 0. 1 -6 -10 67.59 10.78 0. 1.0000 0. 1 6 10 44.69 10.86 0. 1.0000 0. 1 -6 -10 64.54 14.60 0. 1.0000 0. -1 6 -10 65.14 13.67 0. 1.0000 0. 1 6 10 47.36 12.09 0. 1.0000 0. -1 -6 10 44.30 10.66 0. 1.0000 0. -2 6 10 42.18 10.65 0. 1.0000 0. 2 -6 10 41.39 10.81 0. 1.0000 0. -2 -6 -10 78.21 18.58 0. 1.0000 0. -2 -6 -10 51.29 17.23 0. 1.0000 0. -2 6 10 35.62 10.15 0. 1.0000 0. 2 6 -10 36.93 8.43 0. 1.0000 0. 2 6 10 44.89 11.45 0. 1.0000 0. 2 -6 -10 56.67 15.24 0. 1.0000 0. 2 6 10 50.41 10.90 0. 1.0000 0. -2 6 -10 47.36 9.55 0. 1.0000 0. 2 -6 -10 53.37 12.92 0. 1.0000 0. -2 6 -10 28.74 12.29 0. 1.0000 0. -2 -6 10 47.78 11.57 0. 1.0000 0. 2 -6 -10 39.93 8.65 0. 1.0000 0. 2 -6 -10 56.25 9.43 0. 1.0000 0. -3 6 10 37.06 8.68 0. 1.0000 0. -3 -6 -10 68.99 17.56 0. 1.0000 0. -3 6 10 41.24 10.92 0. 1.0000 0. 3 -6 10 41.26 9.59 0. 1.0000 0. -3 6 10 47.53 11.55 0. 1.0000 0. 3 6 -10 54.27 8.69 0. 1.0000 0. -3 -6 -10 60.35 13.90 0. 1.0000 0. 3 -6 -10 49.72 8.86 0. 1.0000 0. 3 -6 -10 42.58 8.33 0. 1.0000 0. -3 6 -10 53.65 11.98 0. 1.0000 0. 3 6 10 49.63 10.17 0. 1.0000 0. 3 6 10 51.42 12.54 0. 1.0000 0. -4 6 10 24.85 8.38 0. 1.0000 0. -4 6 10 33.06 13.33 0. 1.0000 0. 4 6 -10 29.54 8.07 0. 1.0000 0. 4 -6 10 39.89 10.01 0. 1.0000 0. 4 -6 -10 37.95 8.71 0. 1.0000 0. -4 6 -10 33.51 11.30 0. 1.0000 0. -6 4 10 20.78 7.43 0. 1.0000 0. 4 -6 -10 35.79 7.40 0. 1.0000 0. 0 -7 10 77.10 12.42 0. 1.0000 0. 0 7 10 81.40 13.40 0. 1.0000 0. 0 7 -10 101.56 20.92 0. 1.0000 0. 0 -7 -10 113.98 18.16 0. 1.0000 0. 0 -7 -10 111.70 19.19 0. 1.0000 0. 0 7 10 119.22 16.94 0. 1.0000 0. 0 7 10 93.21 14.55 0. 1.0000 0. -1 7 10 53.62 10.55 0. 1.0000 0. 1 -7 10 55.31 10.23 0. 1.0000 0. -1 -7 -10 75.22 16.97 0. 1.0000 0. -1 7 10 34.18 8.70 0. 1.0000 0. 1 7 -10 59.75 8.62 0. 1.0000 0. -1 7 10 45.49 10.10 0. 1.0000 0. 1 7 10 61.92 11.23 0. 1.0000 0. -1 7 -10 45.63 11.57 0. 1.0000 0. 1 -7 -10 84.18 16.61 0. 1.0000 0. -1 -7 10 58.36 10.98 0. 1.0000 0. -1 7 -10 48.86 8.76 0. 1.0000 0. 1 7 10 59.08 13.51 0. 1.0000 0. 1 -7 -10 71.27 9.90 0. 1.0000 0. 1 -7 -10 75.09 17.82 0. 1.0000 0. 2 -7 10 39.94 10.15 0. 1.0000 0. -2 7 10 42.58 11.03 0. 1.0000 0. 2 7 -10 37.29 8.32 0. 1.0000 0. -2 7 10 35.47 10.51 0. 1.0000 0. -2 -7 -10 67.76 17.38 0. 1.0000 0. -2 7 10 26.29 7.65 0. 1.0000 0. -2 -7 -10 42.47 16.71 0. 1.0000 0. 2 -7 -10 38.29 7.89 0. 1.0000 0. 2 7 10 41.48 10.65 0. 1.0000 0. 2 7 10 59.91 12.91 0. 1.0000 0. 2 -7 -10 64.10 15.80 0. 1.0000 0. 2 -7 -10 78.39 16.18 0. 1.0000 0. -2 7 -10 32.54 11.50 0. 1.0000 0. 2 -7 -10 39.85 8.72 0. 1.0000 0. 0 0 -11 14.10 8.38 0. 1.0000 0. 0 0 11 5.15 10.11 0. 1.0000 0. 0 0 -11 19.74 12.54 0. 1.0000 0. 0 1 11 10.68 11.23 0. 1.0000 0. -1 0 -11 20.09 13.91 0. 1.0000 0. -1 0 11 14.46 9.70 0. 1.0000 0. 0 -1 11 7.47 9.89 0. 1.0000 0. 1 0 -11 1.57 10.64 0. 1.0000 0. 0 1 -11 8.59 8.28 0. 1.0000 0. 0 -1 -11 11.37 12.15 0. 1.0000 0. 1 0 -11 9.80 7.57 0. 1.0000 0. -1 0 -11 9.73 7.34 0. 1.0000 0. 1 0 11 9.42 9.89 0. 1.0000 0. 0 1 -11 13.53 11.65 0. 1.0000 0. 0 -1 -11 5.91 7.56 0. 1.0000 0. -1 1 -11 8.76 7.77 0. 1.0000 0. 1 -1 11 0.56 10.08 0. 1.0000 0. 1 -1 -11 16.25 12.08 0. 1.0000 0. -1 1 -11 4.62 12.59 0. 1.0000 0. -1 -1 -11 12.71 13.08 0. 1.0000 0. -1 1 11 4.63 8.67 0. 1.0000 0. -1 -1 -11 -1.50 7.14 0. 1.0000 0. 1 1 -11 5.71 10.97 0. 1.0000 0. 1 1 11 5.26 9.85 0. 1.0000 0. -1 -1 11 30.33 9.52 0. 1.0000 0. 1 -1 -11 2.24 7.22 0. 1.0000 0. -2 0 11 14.68 9.62 0. 1.0000 0. 2 0 -11 13.12 12.37 0. 1.0000 0. 0 2 -11 12.35 12.13 0. 1.0000 0. 2 0 -11 15.00 7.40 0. 1.0000 0. 2 0 11 6.20 9.15 0. 1.0000 0. -2 0 -11 21.73 11.83 0. 1.0000 0. 0 -2 -11 22.39 13.44 0. 1.0000 0. -2 0 -11 19.41 8.51 0. 1.0000 0. 0 -2 11 3.36 9.23 0. 1.0000 0. 0 2 11 15.76 11.73 0. 1.0000 0. 0 -2 -11 15.82 8.22 0. 1.0000 0. 0 2 -11 13.68 8.50 0. 1.0000 0. -2 1 -11 18.79 11.44 0. 1.0000 0. 2 1 11 27.38 10.96 0. 1.0000 0. -1 -2 -11 17.07 13.49 0. 1.0000 0. 1 2 -11 16.06 10.69 0. 1.0000 0. -1 -2 -11 24.27 8.17 0. 1.0000 0. -2 -1 11 18.50 9.77 0. 1.0000 0. 1 2 -11 -1.35 7.19 0. 1.0000 0. -2 1 -11 10.57 8.07 0. 1.0000 0. 1 -2 11 11.01 10.63 0. 1.0000 0. 2 -1 -11 19.64 11.91 0. 1.0000 0. -1 2 11 6.18 8.70 0. 1.0000 0. 2 -1 -11 14.73 6.98 0. 1.0000 0. 1 -2 -11 4.13 11.98 0. 1.0000 0. -1 2 -11 13.78 7.09 0. 1.0000 0. -1 -2 11 16.95 10.33 0. 1.0000 0. 1 -2 -11 15.93 7.62 0. 1.0000 0. -2 1 11 6.55 10.52 0. 1.0000 0. 2 1 -11 3.86 10.86 0. 1.0000 0. 2 1 -11 7.54 6.80 0. 1.0000 0. 2 -1 11 4.40 9.12 0. 1.0000 0. 1 2 11 7.33 10.19 0. 1.0000 0. -2 -1 -11 8.92 11.23 0. 1.0000 0. -1 2 -11 18.07 13.52 0. 1.0000 0. 2 2 -11 6.27 6.78 0. 1.0000 0. -2 -2 11 3.04 9.74 0. 1.0000 0. 2 -2 11 12.97 9.97 0. 1.0000 0. -2 2 -11 9.61 9.15 0. 1.0000 0. 2 2 11 -0.82 11.24 0. 1.0000 0. -2 -2 -11 2.19 13.62 0. 1.0000 0. 2 -2 -11 5.59 7.75 0. 1.0000 0. 2 -2 -11 22.38 13.18 0. 1.0000 0. -2 2 11 14.79 10.74 0. 1.0000 0. 2 2 -11 12.02 11.54 0. 1.0000 0. -2 2 -11 13.44 10.98 0. 1.0000 0. 3 0 -11 9.82 7.85 0. 1.0000 0. 0 3 -11 9.02 12.10 0. 1.0000 0. -3 0 11 -15.72 10.32 0. 1.0000 0. 0 -3 11 12.22 10.04 0. 1.0000 0. 3 0 11 0.35 10.98 0. 1.0000 0. 0 -3 -11 0.10 8.04 0. 1.0000 0. 0 3 -11 7.88 9.31 0. 1.0000 0. 0 -3 -11 12.46 14.39 0. 1.0000 0. -3 0 -11 -3.16 12.68 0. 1.0000 0. 0 3 11 6.51 12.09 0. 1.0000 0. -1 -3 -11 -7.55 13.90 0. 1.0000 0. -3 1 -11 -10.58 14.23 0. 1.0000 0. -1 -3 -11 -16.25 7.43 0. 1.0000 0. 1 3 -11 -3.32 8.38 0. 1.0000 0. 3 1 11 -0.48 11.03 0. 1.0000 0. 1 -3 11 -3.34 11.78 0. 1.0000 0. -1 3 11 4.45 10.30 0. 1.0000 0. 3 -1 -11 -1.81 7.59 0. 1.0000 0. 1 3 -11 -15.13 12.94 0. 1.0000 0. 3 1 -11 -4.15 7.58 0. 1.0000 0. -3 -1 -11 -2.47 12.60 0. 1.0000 0. -3 1 11 -9.12 10.05 0. 1.0000 0. -1 -3 11 9.75 10.15 0. 1.0000 0. 1 3 11 -4.65 10.03 0. 1.0000 0. -1 3 -11 -7.97 8.76 0. 1.0000 0. -1 3 -11 9.63 14.01 0. 1.0000 0. 3 -1 11 -10.97 11.92 0. 1.0000 0. 1 -3 -11 28.12 15.42 0. 1.0000 0. 1 -3 -11 19.18 8.76 0. 1.0000 0. -2 -3 -11 1.49 12.71 0. 1.0000 0. 3 -2 -11 -0.29 7.07 0. 1.0000 0. -3 2 -11 11.24 12.25 0. 1.0000 0. 3 2 11 -2.28 10.10 0. 1.0000 0. -2 3 11 6.72 9.62 0. 1.0000 0. -3 -2 11 15.71 11.18 0. 1.0000 0. 2 -3 11 -6.99 9.01 0. 1.0000 0. 2 3 -11 -2.79 6.97 0. 1.0000 0. -2 3 -11 8.55 12.54 0. 1.0000 0. -2 -3 11 2.02 9.83 0. 1.0000 0. 3 2 -11 -5.68 6.77 0. 1.0000 0. 2 3 11 2.66 10.12 0. 1.0000 0. 3 -2 11 12.95 10.44 0. 1.0000 0. -3 -2 -11 -2.60 11.75 0. 1.0000 0. -2 3 -11 5.66 7.79 0. 1.0000 0. 2 -3 -11 -5.48 11.78 0. 1.0000 0. -3 2 11 2.96 9.75 0. 1.0000 0. 2 -3 -11 -1.62 7.21 0. 1.0000 0. -3 3 -11 7.70 10.95 0. 1.0000 0. 3 -3 -11 0.80 6.33 0. 1.0000 0. 3 3 11 -4.70 9.27 0. 1.0000 0. -3 -3 11 11.11 11.14 0. 1.0000 0. -3 -3 -11 1.53 12.52 0. 1.0000 0. -3 3 11 -0.68 9.49 0. 1.0000 0. 3 -3 11 -9.34 9.57 0. 1.0000 0. 3 3 -11 7.26 7.00 0. 1.0000 0. 0 4 -11 0.22 8.36 0. 1.0000 0. -4 0 -11 6.77 12.94 0. 1.0000 0. 0 -4 11 0.17 8.90 0. 1.0000 0. 4 0 11 1.59 10.04 0. 1.0000 0. 0 -4 -11 6.65 14.35 0. 1.0000 0. 0 4 11 -2.04 11.07 0. 1.0000 0. 4 0 -11 6.93 7.58 0. 1.0000 0. 0 -4 -11 9.90 7.83 0. 1.0000 0. -4 0 11 21.62 13.81 0. 1.0000 0. 0 -4 -11 3.61 9.07 0. 1.0000 0. 0 4 -11 1.26 10.53 0. 1.0000 0. -4 -1 11 1.37 12.02 0. 1.0000 0. -1 -4 -11 6.79 11.32 0. 1.0000 0. 1 4 -11 -2.07 11.36 0. 1.0000 0. 1 4 -11 2.65 7.03 0. 1.0000 0. 1 -4 11 7.52 9.99 0. 1.0000 0. 4 -1 -11 -1.79 7.30 0. 1.0000 0. -1 4 11 9.34 9.08 0. 1.0000 0. -1 -4 -11 4.76 13.18 0. 1.0000 0. 4 1 11 1.90 11.48 0. 1.0000 0. -4 1 -11 -0.18 11.23 0. 1.0000 0. -1 -4 -11 7.62 7.89 0. 1.0000 0. -1 4 -11 -0.39 7.25 0. 1.0000 0. 1 -4 -11 3.32 14.84 0. 1.0000 0. -1 -4 11 0.58 9.88 0. 1.0000 0. -4 -1 -11 3.05 11.64 0. 1.0000 0. -1 4 -11 4.62 10.70 0. 1.0000 0. 1 4 11 1.72 9.38 0. 1.0000 0. 1 -4 -11 2.11 7.32 0. 1.0000 0. 4 -1 11 3.02 10.29 0. 1.0000 0. -4 1 11 -9.41 12.69 0. 1.0000 0. 4 1 -11 8.65 7.54 0. 1.0000 0. -2 -4 -11 7.08 13.60 0. 1.0000 0. -2 -4 -11 -7.50 12.67 0. 1.0000 0. -2 4 11 1.13 9.54 0. 1.0000 0. 4 -2 -11 4.15 6.85 0. 1.0000 0. -2 -4 11 5.00 9.39 0. 1.0000 0. 2 -4 -11 -0.32 7.43 0. 1.0000 0. 2 4 11 1.53 10.03 0. 1.0000 0. -2 4 -11 1.45 12.10 0. 1.0000 0. 2 -4 -11 2.82 13.21 0. 1.0000 0. -4 2 11 -4.05 12.69 0. 1.0000 0. 3 -4 11 2.75 8.61 0. 1.0000 0. 4 -3 -11 7.82 7.00 0. 1.0000 0. -3 -4 -11 -1.15 9.54 0. 1.0000 0. 3 4 -11 3.90 6.76 0. 1.0000 0. 4 3 11 -1.00 10.24 0. 1.0000 0. -4 3 -11 7.12 11.47 0. 1.0000 0. -3 4 11 -2.53 9.57 0. 1.0000 0. 3 4 11 4.23 9.52 0. 1.0000 0. 4 3 -11 -1.17 7.51 0. 1.0000 0. -3 4 -11 2.33 10.24 0. 1.0000 0. -4 3 11 -3.06 12.03 0. 1.0000 0. 4 -3 11 -7.50 10.11 0. 1.0000 0. 3 -4 -11 6.19 5.93 0. 1.0000 0. -3 -4 11 1.28 11.05 0. 1.0000 0. 5 0 -11 -2.11 7.29 0. 1.0000 0. 0 5 11 2.92 11.27 0. 1.0000 0. 0 -5 -11 -7.87 14.46 0. 1.0000 0. 0 5 -11 2.24 10.54 0. 1.0000 0. 0 -5 -11 1.68 10.81 0. 1.0000 0. 0 -5 11 -0.12 9.36 0. 1.0000 0. 0 -5 -11 7.56 7.71 0. 1.0000 0. 0 5 -11 5.96 8.86 0. 1.0000 0. -1 -5 -11 10.76 13.41 0. 1.0000 0. -1 5 11 5.66 8.57 0. 1.0000 0. -1 -5 -11 0.08 14.28 0. 1.0000 0. 1 5 -11 2.02 7.00 0. 1.0000 0. 1 -5 11 -1.20 9.02 0. 1.0000 0. 1 5 -11 0.29 11.02 0. 1.0000 0. 5 -1 -11 4.39 7.03 0. 1.0000 0. -1 5 -11 10.81 7.29 0. 1.0000 0. 1 -5 -11 -1.82 8.48 0. 1.0000 0. 1 -5 -11 0.33 10.40 0. 1.0000 0. -1 -5 11 7.02 9.92 0. 1.0000 0. 1 -5 -11 4.56 15.43 0. 1.0000 0. 1 5 11 -1.77 9.56 0. 1.0000 0. 5 1 -11 -9.00 7.50 0. 1.0000 0. -1 5 -11 -1.31 10.84 0. 1.0000 0. 5 -2 -11 10.13 7.05 0. 1.0000 0. -2 5 11 0.81 9.87 0. 1.0000 0. -2 -5 -11 1.04 14.22 0. 1.0000 0. -2 -5 -11 22.22 14.61 0. 1.0000 0. 2 -5 11 -3.91 10.27 0. 1.0000 0. 2 5 -11 4.66 6.98 0. 1.0000 0. 5 -2 11 -8.34 10.96 0. 1.0000 0. -2 5 -11 4.32 12.48 0. 1.0000 0. 2 -5 -11 3.83 6.08 0. 1.0000 0. 5 2 -11 0.27 7.34 0. 1.0000 0. -2 -5 11 4.08 10.54 0. 1.0000 0. 2 5 11 0.58 9.79 0. 1.0000 0. 2 -5 -11 -3.65 7.73 0. 1.0000 0. -2 5 -11 -7.29 8.28 0. 1.0000 0. 2 -5 -11 0.26 14.56 0. 1.0000 0. 0 0 -12 -2.52 8.56 0. 1.0000 0. 0 0 12 14.49 10.80 0. 1.0000 0. 0 0 -12 9.93 13.43 0. 1.0000 0. 0 -1 -12 14.25 13.82 0. 1.0000 0. 0 1 -12 11.87 12.83 0. 1.0000 0. 1 0 -12 7.19 11.94 0. 1.0000 0. 1 0 12 17.17 12.38 0. 1.0000 0. -1 0 12 12.19 11.05 0. 1.0000 0. -1 0 -12 17.45 14.37 0. 1.0000 0. 0 1 -12 19.49 8.74 0. 1.0000 0. 1 0 -12 18.45 8.45 0. 1.0000 0. -1 0 -12 4.30 7.53 0. 1.0000 0. 0 -1 -12 7.12 8.19 0. 1.0000 0. 0 -1 12 25.54 10.38 0. 1.0000 0. 0 1 12 21.47 11.45 0. 1.0000 0. 1 -1 12 34.83 13.31 0. 1.0000 0. 1 1 12 36.07 13.32 0. 1.0000 0. -1 -1 12 33.63 11.69 0. 1.0000 0. -1 1 12 23.05 11.30 0. 1.0000 0. -512 # 5314 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 0.0000 0.0000 0.65366(12) 0.0271 1.0000 Uani S T . . . . N1 N 0.0000 0.0000 0.8674(9) 0.0286 1.0000 Uani DS TU . . . . O1 O 0.1779(6) 0.0608(6) 0.6167(6) 0.0461 0.5000 Uani D U . . . . C1 C 0.2304(8) 0.0702(7) 0.5000 0.0447 0.5000 Uani DS TU . . . . C2 C 0.3695(6) 0.0853(7) 0.5000 0.0406 0.5000 Uani DS TU . . . . C3 C 0.4345(4) 0.0876(7) 0.6235(6) 0.0424 0.5000 Uani D U . . . . C4 C -0.0913(4) -0.0913(4) 0.9202(5) 0.0564 0.3750 Uani DS TU . . . . C5 C 0.0000 -0.1291(8) 0.9200(4) 0.0550 0.3750 Uani DS TU . . . . H32 H 0.3909 0.0804 0.7089 0.0498 0.5000 Uiso R . . . . . H41 H -0.1740 -0.0693 0.8869 0.0680 0.3750 Uiso R . . . . . H51 H 0.0741 -0.1722 0.8869 0.0651 0.3750 Uiso R . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0305(7) 0.0305(7) 0.0203(7) 0.0000 0.0000 0.0000 N1 0.034(3) 0.034(3) 0.017(4) 0.0000 0.0000 0.0000 O1 0.035(3) 0.059(3) 0.044(3) -0.003(3) 0.002(2) -0.007(2) C1 0.038(3) 0.055(5) 0.042(3) 0.0000 0.0000 -0.003(4) C2 0.036(3) 0.053(5) 0.033(4) 0.0000 0.0000 0.002(4) C3 0.036(3) 0.063(5) 0.028(3) -0.009(4) 0.004(2) -0.001(4) C4 0.070(5) 0.070(5) 0.029(5) -0.002(2) -0.002(2) -0.039(5) C5 0.110(9) 0.030(3) 0.025(5) -0.005(3) 0.0000 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 0.0006 0.0007 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 0.0016 0.0014 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 0.0036 0.0026 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 0.3043 0.7253 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_556 Zn1 . O1 3_555 79.93(16) yes Zn1 2_556 Zn1 . O1 11_555 79.93(16) yes O1 3_555 Zn1 . O1 11_555 37.1(3) yes Zn1 2_556 Zn1 . O1 13_555 79.93(16) yes O1 3_555 Zn1 . O1 13_555 124.2(3) yes O1 11_555 Zn1 . O1 13_555 88.25(6) yes Zn1 2_556 Zn1 . O1 9_555 79.93(16) yes O1 3_555 Zn1 . O1 9_555 51.4(3) yes O1 11_555 Zn1 . O1 9_555 88.25(5) yes O1 13_555 Zn1 . O1 9_555 159.9(3) yes Zn1 2_556 Zn1 . O1 . 79.93(16) yes O1 3_555 Zn1 . O1 . 88.25(5) yes O1 11_555 Zn1 . O1 . 51.4(3) yes O1 13_555 Zn1 . O1 . 37.1(3) yes O1 9_555 Zn1 . O1 . 137.4(3) yes Zn1 2_556 Zn1 . N1 . 179.99 yes O1 3_555 Zn1 . N1 . 100.07(16) yes O1 11_555 Zn1 . N1 . 100.07(16) yes O1 13_555 Zn1 . N1 . 100.07(16) yes O1 9_555 Zn1 . N1 . 100.07(16) yes O1 . Zn1 . N1 . 100.07(16) yes C5 15_555 N1 . C5 5_555 83.2(3) yes C5 15_555 N1 . C5 7_555 139.6(8) yes C5 5_555 N1 . C5 7_555 83.2(3) yes C5 15_555 N1 . C4 7_555 120.2(5) yes C5 5_555 N1 . C4 7_555 42.09(11) yes C5 7_555 N1 . C4 7_555 42.09(11) yes C5 15_555 N1 . C4 3_555 42.09(11) yes C5 5_555 N1 . C4 3_555 120.2(5) yes C5 7_555 N1 . C4 3_555 120.2(5) yes C4 7_555 N1 . C4 3_555 139.5(8) yes C5 15_555 N1 . C4 5_555 42.09(11) yes C5 5_555 N1 . C4 5_555 42.09(11) yes C5 7_555 N1 . C4 5_555 120.2(5) yes C4 7_555 N1 . C4 5_555 83.1(3) yes C4 3_555 N1 . C4 5_555 83.1(3) yes C5 15_555 N1 . C4 . 120.2(5) yes C5 5_555 N1 . C4 . 120.2(5) yes C5 7_555 N1 . C4 . 42.09(11) yes C4 7_555 N1 . C4 . 83.1(3) yes C4 3_555 N1 . C4 . 83.1(3) yes C5 15_555 N1 . C5 . 83.2(3) yes C5 5_555 N1 . C5 . 139.6(8) yes C5 7_555 N1 . C5 . 83.2(3) yes C4 7_555 N1 . C5 . 120.2(5) yes C4 3_555 N1 . C5 . 42.09(11) yes C5 15_555 N1 . Zn1 . 110.2(4) yes C5 5_555 N1 . Zn1 . 110.2(4) yes C5 7_555 N1 . Zn1 . 110.2(4) yes C4 7_555 N1 . Zn1 . 110.3(4) yes C4 3_555 N1 . Zn1 . 110.3(4) yes C4 5_555 N1 . C4 . 139.5(8) yes C4 5_555 N1 . C5 . 120.2(5) yes C4 . N1 . C5 . 42.09(11) yes C4 5_555 N1 . Zn1 . 110.3(4) yes C4 . N1 . Zn1 . 110.3(4) yes C5 . N1 . Zn1 . 110.2(4) yes O1 11_555 O1 . O1 13_555 135.000(3) yes O1 11_555 O1 . Zn1 . 64.30(17) yes O1 13_555 O1 . Zn1 . 71.44(17) yes O1 11_555 O1 . C1 . 104.9(4) yes O1 13_555 O1 . C1 . 94.6(4) yes Zn1 . O1 . C1 . 126.5(5) yes C1 13_555 C1 . O1 6_556 85.4(4) yes C1 13_555 C1 . O1 . 85.4(4) yes O1 6_556 C1 . O1 . 126.4(8) yes C1 13_555 C1 . C2 . 96.2(4) yes O1 6_556 C1 . C2 . 116.8(4) yes O1 . C1 . C2 . 116.8(4) yes C1 . C2 . C3 6_556 120.2(3) yes C1 . C2 . C2 10_556 83.8(4) yes C3 6_556 C2 . C2 10_556 91.0(4) yes C1 . C2 . C3 . 120.2(3) yes C3 6_556 C2 . C3 . 119.5(6) yes C2 10_556 C2 . C3 . 91.0(4) yes C3 9_655 C3 . C2 . 120.2(3) yes C3 9_655 C3 . H32 . 119.4 no C2 . C3 . H32 . 120.1 no C4 6_557 C4 . N1 . 110.3(4) yes C4 6_557 C4 . H41 11_555 109.3 no N1 . C4 . H41 11_555 109.2 no C4 6_557 C4 . H41 . 109.3 no N1 . C4 . H41 . 109.2 no H41 11_555 C4 . H41 . 109.5 no C5 6_557 C5 . N1 . 110.2(4) yes C5 6_557 C5 . H51 9_555 109.2 no N1 . C5 . H51 9_555 109.3 no C5 6_557 C5 . H51 . 109.2 no N1 . C5 . H51 . 109.3 no H51 9_555 C5 . H51 . 109.5 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_556 2.966(2) yes Zn1 . O1 3_555 2.041(6) yes Zn1 . O1 11_555 2.041(6) yes Zn1 . O1 13_555 2.041(6) yes Zn1 . O1 9_555 2.041(6) yes Zn1 . O1 . 2.041(6) yes Zn1 . N1 . 2.063(9) yes N1 . C5 15_555 1.471(8) yes N1 . C5 5_555 1.471(8) yes N1 . C5 7_555 1.471(8) yes N1 . C4 7_555 1.471(4) yes N1 . C4 3_555 1.471(4) yes N1 . C4 5_555 1.471(4) yes N1 . C4 . 1.471(4) yes N1 . C5 . 1.471(8) yes O1 . O1 11_555 1.771(13) yes O1 . O1 13_555 1.300(12) yes O1 . C1 . 1.262(6) yes C1 . C1 13_555 1.501(16) yes C1 . C2 . 1.496(8) yes C2 . C3 6_556 1.380(5) yes C2 . C2 10_556 1.823(15) yes C2 . C3 . 1.380(5) yes C3 . C3 9_655 1.400(8) yes C3 . H32 . 0.950 no C4 . C4 6_557 1.541(9) yes C4 . H41 11_555 0.970 no C4 . H41 . 0.970 no C5 . C5 6_557 1.544(9) yes C5 . H51 9_555 0.970 no C5 . H51 . 0.970 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 -0.024 0.478 -0.013 502 158 '4(C3H7NO) ' loop_ _oxford_refln_omitted_index_h _oxford_refln_omitted_index_k _oxford_refln_omitted_index_l _oxford_refln_omitted_flag _oxford_refln_omitted_details 1 2 1 x . 1 2 8 x . 1 2 3 x . 0 2 2 x . 1 1 4 x . 7 8 4 x . 7 7 5 x . 7 7 6 x . 1 1 8 x . 1 6 5 x . 1 3 8 x . 0 3 8 x . 2 6 5 x . 1 4 2 x . 2 2 1 x . 0 6 5 x . 3 6 5 x . 2 4 1 x . 0 3 1 x . 0 3 2 x . 0 1 6 x . 2 6 2 x . 0 8 0 x . 8 8 6 x . 5 6 6 x . 7 9 6 x . 2 4 2 x . 1 4 8 x . 0 1 9 x . 7 10 4 x . 6 8 2 x . 5 8 1 x . 7 7 8 x . 1 1 6 x . 4 6 8 x . 6 7 8 x . 0 4 1 x . 2 6 6 x . 1 1 2 x . 0 3 0 x . 6 7 4 x . 1 3 2 x . 4 4 6 x .