#------------------------------------------------------------------------------ #$Date: 2019-02-12 05:35:00 +0200 (Tue, 12 Feb 2019) $ #$Revision: 213605 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/14/2021474.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2021474 loop_ _publ_author_name 'Ja\'cimovi\'c, \H-imidazole-3-carboxylate ; _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _atom_sites_solution_hydrogens difmap _audit_creation_method SHELXL-2014/6 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.6562(3) _cell_length_b 8.3692(4) _cell_length_c 12.5687(7) _cell_measurement_reflns_used 9913 _cell_measurement_temperature 200(2) _cell_measurement_theta_max 66.233 _cell_measurement_theta_min 5.848 _cell_volume 700.17(6) _computing_cell_refinement ; APEX2 (Bruker, 2008) ; _computing_data_collection ; SAINT (Bruker, 2008) ; _computing_data_reduction ; SAINT (Bruker, 2008) ; _computing_molecular_graphics ; ORTEP-3 (Farrugia, 2012) and Mercury (Macrae et al., 2008) ; _computing_publication_material ; PLATON (Spek, 2009) ; _computing_structure_refinement ; SHELXL2014 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2014 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 200(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'Bruker ApexII CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0277 _diffrn_reflns_av_unetI/netI 0.0152 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 24957 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 33.199 _diffrn_reflns_theta_min 2.924 _diffrn_source 'Incoatec ImS' _exptl_absorpt_coefficient_mu 0.147 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2008) ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.652 _exptl_crystal_description prism _exptl_crystal_F_000 360 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.175 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.364 _refine_diff_density_min -0.245 _refine_ls_abs_structure_details ; Flack x determined using 1031 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013) ; _refine_ls_abs_structure_Flack -0.1(2) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.110 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 133 _refine_ls_number_reflns 2667 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.110 _refine_ls_R_factor_all 0.0352 _refine_ls_R_factor_gt 0.0330 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+0.0759P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0839 _refine_ls_wR_factor_ref 0.0851 _reflns_number_gt 2534 _reflns_number_total 2667 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file yo3057sup1.cif _cod_data_source_block I _cod_database_code 2021474 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_hkl_file ; -1 0 0 0.50 0.40 1 0 0 -0.10 0.30 -1 0 0 0.00 0.40 -1 0 0 -0.10 0.20 -1 0 0 0.40 0.20 1 0 0 -0.20 0.20 -1 0 0 0.40 0.20 1 0 0 -0.10 0.20 1 0 0 0.40 0.20 1 0 0 -0.10 0.30 1 0 0 -0.10 0.20 2 0 0 5351.56 97.29 2 0 0 5636.64 97.29 -2 0 0 5398.26 93.49 2 0 0 5558.64 94.39 2 0 0 5625.54 94.19 2 0 0 5486.65 96.69 2 0 0 5461.65 96.79 3 0 0 -0.30 0.40 3 0 0 1.60 1.10 3 0 0 0.70 0.80 3 0 0 4.70 1.20 3 0 0 0.10 0.80 3 0 0 0.10 0.50 4 0 0 1787.92 32.20 4 0 0 1809.22 33.70 4 0 0 1760.22 33.70 4 0 0 1780.92 33.60 4 0 0 1780.72 30.50 -4 0 0 1833.92 32.60 4 0 0 1780.22 32.70 5 0 0 6.00 1.70 5 0 0 3.90 1.80 -5 0 0 3.00 1.30 5 0 0 4.60 1.40 -5 0 0 5.30 1.30 6 0 0 242.18 8.90 6 0 0 244.48 8.20 -6 0 0 244.98 9.00 -6 0 0 239.78 7.90 -6 0 0 238.48 8.00 -7 0 0 2.70 2.20 -7 0 0 4.10 1.40 7 0 0 3.40 1.60 7 0 0 10.50 3.00 -7 0 0 2.80 1.80 -7 0 0 3.50 1.60 8 0 0 57.19 4.80 -8 0 0 54.99 4.30 8 0 0 51.39 5.50 -8 0 0 60.99 5.90 -8 0 0 104.49 13.70 -9 0 0 3.30 2.80 9 0 0 6.30 2.80 9 0 0 4.00 2.70 10 0 0 5.40 3.20 0 1 0 0.00 0.30 0 1 0 -0.10 0.10 0 -1 0 0.30 0.10 0 1 0 0.00 0.40 0 1 0 0.10 0.20 0 -1 0 1.10 0.30 0 1 0 0.10 0.10 0 1 0 0.10 0.20 0 -1 0 -0.10 0.20 0 -1 0 -0.20 0.20 0 1 0 0.20 0.20 0 -1 0 0.30 0.20 1 -1 0 49.70 1.80 -1 -1 0 45.60 1.40 -1 1 0 45.50 1.60 1 -1 0 46.70 1.80 -1 1 0 44.80 2.40 -1 -1 0 46.30 1.30 1 1 0 45.10 1.70 1 1 0 45.80 1.80 -1 -1 0 46.40 2.30 -1 1 0 43.90 2.50 1 -1 0 50.09 1.70 1 -1 0 46.20 1.80 1 1 0 46.50 1.70 1 1 0 45.70 1.40 -1 -1 0 48.50 1.00 1 -1 0 49.80 1.60 1 -1 0 46.80 2.60 -1 -1 0 48.30 1.50 1 1 0 45.30 1.40 -1 1 0 45.40 1.50 -1 -1 0 47.00 1.70 -1 1 0 47.00 1.20 2 -1 0 3843.72 66.19 -2 -1 0 3709.43 67.89 -2 -1 0 3805.02 64.99 2 1 0 3554.64 65.69 2 -1 0 3717.33 63.59 2 -1 0 3868.11 63.29 -2 1 0 3817.22 69.69 2 -1 0 3792.22 67.09 2 -1 0 3856.61 66.59 2 -1 0 3801.52 66.89 2 1 0 3830.32 63.29 -2 1 0 3667.73 67.39 -2 1 0 3715.93 66.09 2 1 0 3703.83 66.19 3 1 0 738.33 15.20 -3 1 0 763.42 14.50 3 1 0 744.23 12.70 3 -1 0 753.02 14.30 3 -1 0 752.92 14.10 3 -1 0 742.93 15.40 3 1 0 745.33 15.00 3 -1 0 760.62 15.80 -3 -1 0 726.33 14.00 3 1 0 745.43 15.40 3 -1 0 755.02 15.60 -3 -1 0 760.52 14.90 4 1 0 525.95 9.30 4 1 0 532.15 12.20 -4 1 0 546.75 11.70 -4 -1 0 524.75 11.90 4 -1 0 526.55 10.80 -4 -1 0 527.65 11.00 4 1 0 521.85 12.30 4 1 0 545.45 12.80 4 -1 0 514.75 12.80 4 -1 0 523.25 12.60 4 -1 0 532.15 11.50 4 -1 0 527.45 13.00 -5 -1 0 348.47 9.50 5 -1 0 348.87 10.60 5 -1 0 335.57 10.00 -5 1 0 336.67 9.50 5 -1 0 335.27 7.80 5 -1 0 338.67 9.00 5 1 0 332.67 6.10 5 1 0 346.27 10.30 5 1 0 339.07 9.40 -5 1 0 334.37 8.90 5 -1 0 344.27 10.40 -5 -1 0 347.47 8.50 5 1 0 344.67 9.90 -6 -1 0 649.04 15.50 6 -1 0 660.53 15.30 -6 1 0 669.03 26.20 -6 -1 0 655.73 15.90 -6 -1 0 650.33 17.00 6 1 0 673.93 15.70 6 -1 0 658.33 16.80 6 -1 0 671.73 17.60 6 1 0 687.43 16.60 -6 -1 0 639.64 14.40 -6 1 0 635.24 15.10 -6 1 0 650.63 16.10 6 1 0 660.33 16.90 7 -1 0 8.80 2.30 7 1 0 7.40 2.50 -7 1 0 11.10 2.00 -7 -1 0 9.40 2.00 -7 -1 0 11.20 2.30 -7 1 0 7.00 2.00 7 1 0 7.70 2.40 -7 1 0 8.80 4.60 -7 1 0 10.90 2.80 7 -1 0 14.20 2.80 -7 -1 0 7.20 2.10 -7 -1 0 7.30 2.40 -8 1 0 23.40 7.80 8 1 0 12.90 3.40 8 1 0 18.10 3.60 -8 -1 0 11.20 2.40 -8 1 0 19.50 3.40 -8 -1 0 14.80 3.30 8 -1 0 12.10 2.90 8 -1 0 14.10 3.90 9 1 0 15.20 3.70 9 -1 0 17.00 3.70 -9 -1 0 17.10 3.70 9 -1 0 6.70 2.90 9 1 0 12.10 3.40 -9 1 0 12.80 2.80 -10 1 0 162.58 11.50 -10 1 0 212.28 11.60 0 -2 0 1889.41 34.70 0 2 0 1889.01 32.30 0 2 0 1908.11 34.60 0 -2 0 1928.21 32.30 0 -2 0 1911.31 32.50 0 -2 0 1942.31 32.70 0 -2 0 1877.71 33.10 0 -2 0 1941.31 32.40 0 2 0 1973.40 33.50 0 2 0 1950.90 39.30 1 -2 0 804.22 17.20 1 -2 0 835.72 15.00 1 -2 0 830.32 15.30 -1 -2 0 835.02 14.80 1 -2 0 821.62 14.40 1 2 0 824.22 15.20 1 2 0 807.92 15.60 -1 2 0 828.82 17.60 1 2 0 834.52 17.00 -1 2 0 847.72 17.60 1 -2 0 832.62 15.20 -1 2 0 795.42 14.40 1 2 0 830.22 14.40 -1 -2 0 814.92 15.20 -1 -2 0 806.12 14.30 2 -2 0 270.47 6.30 2 -2 0 272.97 6.20 2 -2 0 261.57 6.60 2 2 0 256.87 5.10 2 -2 0 257.27 6.40 -2 -2 0 261.67 4.60 2 -2 0 266.87 6.90 -2 -2 0 264.47 6.50 2 2 0 264.57 6.90 -2 2 0 255.47 8.80 2 2 0 271.57 6.70 -2 -2 0 266.07 5.80 -2 2 0 249.38 8.50 3 -2 0 140.79 5.20 -3 2 0 126.19 6.60 3 2 0 125.99 2.80 3 -2 0 134.99 4.90 3 -2 0 137.39 4.30 -3 -2 0 131.19 4.60 3 2 0 136.99 5.00 3 2 0 127.29 4.90 -3 -2 0 132.99 3.90 3 -2 0 135.09 4.30 -3 2 0 138.19 7.50 3 2 0 137.89 4.90 3 -2 0 131.39 3.60 3 -2 0 135.59 4.80 -3 2 0 135.99 4.10 4 -2 0 167.48 6.10 4 -2 0 152.48 4.60 4 -2 0 153.18 6.10 -4 -2 0 159.58 4.70 4 -2 0 165.68 6.60 4 -2 0 152.18 4.90 4 2 0 149.59 5.80 -4 2 0 169.58 9.70 4 2 0 151.58 5.80 4 2 0 152.48 5.80 -4 2 0 157.98 5.00 -4 2 0 152.78 4.90 -4 -2 0 154.48 5.60 -5 2 0 79.99 3.70 -5 -2 0 80.69 3.60 5 2 0 79.09 4.40 5 -2 0 85.39 5.20 5 2 0 88.79 5.10 5 -2 0 84.99 4.90 5 2 0 84.39 5.00 5 -2 0 91.19 5.50 5 -2 0 79.59 3.50 -5 2 0 78.39 8.20 5 -2 0 85.29 3.80 -5 -2 0 79.29 4.20 -5 2 0 79.29 4.00 6 -2 0 293.77 8.10 -6 -2 0 294.47 8.30 6 -2 0 289.77 10.00 6 2 0 299.67 10.30 -6 -2 0 313.27 10.90 -6 2 0 308.97 17.50 -6 -2 0 307.37 9.70 6 -2 0 303.77 8.70 -6 2 0 298.57 8.80 6 -2 0 300.57 10.90 6 2 0 317.87 10.80 -6 2 0 331.57 9.60 6 -2 0 299.07 10.90 6 2 0 301.87 10.00 7 -2 0 47.40 3.80 -7 -2 0 52.29 4.20 7 2 0 47.60 4.80 -7 2 0 55.79 4.30 7 2 0 52.49 4.60 7 2 0 50.99 5.00 7 -2 0 48.20 5.50 -7 -2 0 45.30 4.30 -7 2 0 64.99 9.10 -7 2 0 60.59 10.80 7 -2 0 60.89 5.70 -7 -2 0 51.79 5.30 -7 2 0 55.39 3.80 -8 -2 0 23.90 4.60 -8 -2 0 23.70 3.70 8 2 0 15.20 3.80 -8 2 0 25.60 4.00 -8 2 0 52.39 9.70 -8 2 0 36.10 7.90 8 2 0 19.80 4.10 8 -2 0 25.50 4.40 -9 -2 0 29.60 4.40 9 2 0 40.00 5.90 9 2 0 25.50 4.60 9 -2 0 31.90 4.70 -9 2 0 53.79 9.50 -9 -2 0 29.80 5.10 -10 -2 0 523.45 24.30 -10 2 0 387.86 20.10 0 3 0 0.10 0.80 0 -3 0 0.40 0.70 0 -3 0 -0.40 0.60 0 3 0 0.60 0.50 0 -3 0 0.00 0.30 0 3 0 0.70 0.80 0 3 0 0.00 1.10 0 -3 0 0.20 0.50 1 -3 0 763.12 14.70 1 -3 0 771.42 14.90 -1 3 0 774.72 18.20 1 3 0 771.52 15.60 -1 3 0 762.82 14.80 -1 -3 0 762.02 14.30 -1 3 0 777.12 17.60 1 -3 0 756.42 14.10 1 3 0 759.12 14.80 1 3 0 770.92 13.90 1 3 0 747.83 13.30 1 -3 0 763.92 14.40 1 -3 0 776.82 15.00 1 3 0 799.22 17.60 -1 -3 0 771.22 14.90 -1 -3 0 773.52 14.50 2 3 0 336.57 7.10 -2 -3 0 339.47 8.20 2 -3 0 343.27 7.90 2 -3 0 331.47 8.50 -2 3 0 329.87 11.30 -2 -3 0 327.97 7.40 2 3 0 341.47 8.90 2 -3 0 327.27 8.10 2 3 0 336.17 10.50 -2 3 0 345.07 11.10 2 -3 0 338.47 8.20 2 3 0 337.77 8.30 3 -3 0 1114.29 21.40 -3 -3 0 1096.49 20.50 3 3 0 1116.39 22.60 -3 3 0 1114.49 19.40 -3 -3 0 1111.99 21.80 -3 3 0 1115.19 26.40 3 3 0 1105.09 21.80 -3 3 0 1092.59 26.20 3 -3 0 1116.99 22.20 3 -3 0 1135.59 21.20 3 -3 0 1141.59 22.80 3 3 0 1110.09 22.10 -4 3 0 1543.95 27.70 4 3 0 1570.44 30.50 4 3 0 1595.94 30.40 4 -3 0 1561.94 29.90 4 3 0 1454.95 26.00 4 -3 0 1574.54 29.10 -4 3 0 1583.54 35.80 4 -3 0 1573.54 30.80 -4 3 0 1539.75 36.30 -4 -3 0 1490.55 26.10 4 -3 0 1573.14 29.00 -4 -3 0 1561.14 28.30 4 3 0 1610.34 30.90 4 -3 0 1609.44 31.40 -4 -3 0 1550.34 26.20 -4 -3 0 1553.24 29.80 5 -3 0 311.47 10.80 5 -3 0 308.37 10.20 -5 -3 0 307.67 8.10 5 3 0 317.57 10.20 -5 -3 0 295.07 9.20 -5 3 0 312.27 8.00 -5 3 0 319.17 15.20 5 -3 0 315.67 8.60 5 3 0 317.57 10.20 -5 3 0 330.37 14.50 5 3 0 320.37 10.10 -5 -3 0 307.07 6.70 5 -3 0 318.77 9.70 -6 3 0 371.86 10.40 6 3 0 425.96 12.80 6 -3 0 406.26 10.70 6 3 0 413.46 12.80 -6 3 0 410.36 17.50 -6 -3 0 414.96 13.60 6 3 0 424.26 12.90 6 -3 0 416.26 13.50 -6 3 0 393.96 10.40 6 -3 0 403.36 13.00 -6 -3 0 395.66 10.10 6 -3 0 405.26 12.20 -6 -3 0 413.06 12.00 -6 3 0 416.86 19.80 7 -3 0 46.00 5.10 -7 -3 0 49.90 5.40 7 3 0 44.00 5.20 -7 3 0 58.69 8.80 -7 3 0 63.69 10.20 7 -3 0 43.80 3.10 7 3 0 51.89 5.10 -7 -3 0 60.29 5.30 7 -3 0 48.30 5.60 7 3 0 49.90 4.40 -8 3 0 30.00 7.40 8 3 0 16.20 3.50 -8 -3 0 21.60 3.90 8 3 0 20.00 3.80 8 3 0 24.20 4.60 -8 -3 0 26.70 5.00 9 3 0 106.69 7.60 -9 -3 0 124.19 9.50 -9 -3 0 99.99 7.20 9 3 0 101.49 8.40 -9 3 0 148.79 14.90 0 -4 0 291.67 7.30 0 -4 0 293.67 7.20 0 4 0 271.67 7.60 0 -4 0 287.87 6.00 0 4 0 283.07 6.80 0 4 0 291.37 9.80 0 -4 0 279.97 6.30 0 4 0 284.97 6.50 0 -4 0 290.47 7.00 1 -4 0 928.61 18.00 1 4 0 881.21 16.50 1 -4 0 895.91 17.60 -1 -4 0 912.01 17.30 -1 -4 0 876.11 17.10 -1 -4 0 915.01 17.70 1 -4 0 907.91 16.90 -1 4 0 907.61 21.90 1 -4 0 899.01 16.80 1 4 0 894.11 20.90 1 -4 0 875.81 17.50 1 -4 0 882.11 15.10 -1 4 0 893.41 20.80 1 4 0 906.31 18.60 1 4 0 891.11 17.40 -1 4 0 899.81 17.60 -2 -4 0 155.88 5.50 -2 4 0 147.69 8.00 -2 -4 0 159.48 4.90 -2 4 0 152.48 8.60 2 4 0 153.98 5.40 2 -4 0 145.69 5.30 2 4 0 158.58 6.10 2 -4 0 150.98 5.10 2 -4 0 152.48 4.30 2 4 0 154.08 4.20 2 4 0 147.39 7.10 2 -4 0 156.28 5.30 -2 4 0 151.18 5.30 -3 -4 0 69.49 3.70 3 -4 0 69.59 4.00 -3 -4 0 62.89 3.10 3 4 0 65.79 4.00 3 4 0 64.29 2.70 3 -4 0 64.79 3.20 -3 4 0 65.79 6.30 3 4 0 66.39 4.30 -3 4 0 66.49 5.90 3 -4 0 73.29 3.60 3 -4 0 61.39 3.70 4 4 0 2.00 1.60 -4 -4 0 2.90 1.40 4 -4 0 -0.90 1.10 -4 4 0 -0.50 2.50 -4 4 0 1.50 0.50 -4 -4 0 1.70 0.90 4 4 0 -0.40 1.30 4 -4 0 3.30 1.90 4 4 0 1.40 1.40 4 -4 0 -0.70 1.40 4 -4 0 0.60 1.20 -4 4 0 1.60 2.80 -5 -4 0 0.70 1.20 5 -4 0 -1.00 1.00 5 -4 0 2.30 2.00 5 4 0 3.40 2.20 -5 4 0 -0.50 3.70 5 -4 0 2.90 1.10 5 -4 0 1.00 1.50 -5 4 0 3.00 3.20 -5 4 0 2.60 1.00 5 4 0 2.10 1.40 5 4 0 -0.40 1.90 -5 -4 0 2.60 1.90 -5 -4 0 1.50 2.20 -6 4 0 35.00 7.30 -6 4 0 31.50 6.50 -6 -4 0 33.30 3.80 6 -4 0 33.70 4.60 -6 -4 0 34.20 3.00 6 -4 0 34.70 4.60 6 4 0 34.40 4.40 6 4 0 36.70 4.60 6 -4 0 31.80 3.50 6 4 0 33.20 4.20 -6 -4 0 31.90 4.40 -7 4 0 17.20 6.00 -7 -4 0 8.50 3.00 7 -4 0 7.20 3.40 -7 4 0 15.20 6.90 7 4 0 8.30 2.50 7 4 0 7.60 2.40 7 -4 0 9.00 3.40 7 -4 0 4.40 2.00 -7 -4 0 8.70 3.50 7 4 0 8.20 2.80 8 -4 0 4.40 3.80 8 4 0 3.30 3.30 -8 -4 0 1.40 2.80 8 4 0 2.50 2.70 8 4 0 5.50 2.70 -8 4 0 8.00 7.20 -8 -4 0 5.20 2.90 -8 4 0 5.20 4.60 -9 4 0 75.19 12.80 9 4 0 61.79 6.80 -9 4 0 56.79 6.70 9 4 0 67.59 7.50 -9 -4 0 65.19 7.90 -9 -4 0 59.69 6.00 0 5 0 2.20 1.10 0 5 0 1.50 0.90 0 5 0 1.90 1.30 0 -5 0 1.90 0.90 0 -5 0 1.80 0.60 0 -5 0 3.00 1.10 0 -5 0 1.00 0.90 0 5 0 2.20 2.50 0 -5 0 1.90 0.80 -1 -5 0 18.60 2.20 1 5 0 20.40 1.90 -1 5 0 19.00 1.60 -1 5 0 20.10 3.20 -1 -5 0 16.50 2.00 -1 5 0 21.10 2.10 1 -5 0 20.00 2.50 1 5 0 20.60 3.40 -1 -5 0 18.60 1.90 -1 5 0 16.90 3.60 -1 -5 0 15.60 1.90 1 -5 0 16.60 0.90 1 -5 0 17.50 1.50 1 -5 0 19.80 2.30 1 5 0 22.60 2.20 1 -5 0 15.80 1.70 1 5 0 19.00 2.50 1 -5 0 18.10 2.10 -2 5 0 1323.27 31.50 2 -5 0 1329.87 26.10 2 5 0 1321.57 30.40 2 -5 0 1305.17 25.10 -2 5 0 1319.87 30.20 -2 5 0 1324.77 25.70 2 -5 0 1322.97 26.00 2 5 0 1304.27 23.90 2 -5 0 1304.77 24.20 -2 -5 0 1323.87 25.70 2 5 0 1292.07 22.50 -2 -5 0 1333.77 24.90 2 5 0 1310.17 25.70 2 5 0 1334.27 27.20 3 -5 0 51.59 3.40 3 -5 0 53.79 3.90 -3 -5 0 47.30 2.90 3 5 0 54.29 2.70 3 -5 0 50.39 3.60 -3 5 0 50.89 6.30 3 5 0 50.09 3.90 -3 5 0 48.90 3.60 -3 5 0 64.99 7.40 -3 -5 0 49.20 3.40 3 5 0 62.89 4.10 3 -5 0 52.89 4.10 -4 -5 0 297.27 8.20 4 -5 0 281.47 8.50 -4 -5 0 295.57 9.50 -4 -5 0 273.97 9.80 4 5 0 280.57 9.20 -4 5 0 278.27 9.40 4 -5 0 300.27 9.10 4 5 0 292.27 9.60 -4 5 0 301.77 14.00 4 -5 0 293.87 10.20 -4 5 0 291.17 14.10 4 -5 0 297.07 9.60 4 5 0 285.67 10.10 -5 5 0 514.15 19.90 5 -5 0 497.25 14.50 5 5 0 521.45 15.20 -5 5 0 507.85 20.30 5 -5 0 500.05 13.00 -5 -5 0 505.75 12.10 -5 -5 0 499.95 13.90 5 5 0 492.95 13.90 5 -5 0 488.95 15.20 5 5 0 510.65 14.70 -5 -5 0 524.15 15.50 5 -5 0 514.75 13.50 6 5 0 231.28 9.30 6 -5 0 234.98 8.60 6 5 0 238.88 10.10 -6 5 0 247.08 16.00 -6 5 0 224.28 14.50 6 -5 0 219.48 9.90 6 5 0 233.88 10.30 6 -5 0 235.58 10.70 -6 -5 0 219.38 10.50 -6 -5 0 223.68 9.00 -6 -5 0 229.48 7.40 7 5 0 28.70 4.40 -7 -5 0 20.50 4.10 -7 -5 0 17.60 3.70 7 -5 0 18.80 3.10 -7 5 0 25.30 7.50 7 5 0 20.80 4.40 7 -5 0 15.10 4.30 7 -5 0 20.40 4.30 -7 5 0 22.10 4.20 7 5 0 16.30 4.10 -7 5 0 14.70 7.30 -8 5 0 92.09 12.80 8 5 0 69.39 6.70 8 5 0 77.19 7.60 -8 -5 0 74.19 8.10 -8 5 0 69.09 7.10 -8 -5 0 70.09 6.60 8 -5 0 80.69 8.20 8 5 0 71.19 7.50 9 5 0 15.40 4.50 -9 -5 0 13.60 4.20 -9 5 0 4.90 8.60 9 5 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3 -6 0 2.90 1.90 -3 -6 0 3.70 2.10 -3 -6 0 5.50 2.10 -3 6 0 -0.30 3.70 -3 6 0 2.10 0.70 3 -6 0 2.60 1.50 4 -6 0 292.47 9.80 -4 -6 0 273.07 9.40 4 6 0 268.07 9.60 4 -6 0 265.47 8.70 4 6 0 268.87 10.60 4 -6 0 286.07 9.70 -4 -6 0 256.27 8.00 -4 6 0 263.37 13.80 4 -6 0 255.47 9.80 -4 6 0 280.87 15.30 -4 6 0 285.57 10.00 -4 -6 0 269.07 9.90 -5 -6 0 3.30 2.40 5 -6 0 0.40 1.80 5 -6 0 0.90 1.40 5 6 0 0.50 2.00 -5 -6 0 0.20 2.50 5 -6 0 0.90 1.10 5 -6 0 -1.00 2.10 -5 6 0 -0.80 4.10 5 6 0 -0.40 2.20 5 6 0 -2.90 2.30 -5 6 0 -3.40 3.50 -5 6 0 0.30 2.70 -5 -6 0 1.80 1.60 -6 6 0 61.19 10.60 6 6 0 64.49 6.50 -6 -6 0 50.69 3.80 6 -6 0 60.49 6.10 6 6 0 63.99 5.90 6 -6 0 56.39 5.70 -6 6 0 66.29 6.20 6 6 0 60.69 6.10 -6 -6 0 78.19 7.30 6 -6 0 72.39 5.30 -6 -6 0 67.49 5.20 7 6 0 9.20 3.00 -7 -6 0 1.30 3.60 7 -6 0 9.60 2.70 -7 6 0 11.20 6.20 7 -6 0 1.60 2.90 -7 -6 0 11.20 3.40 7 6 0 3.20 2.90 -7 6 0 10.60 3.80 7 6 0 9.30 3.80 7 -6 0 5.40 3.60 -8 -6 0 33.00 5.60 -8 6 0 40.20 9.80 -8 6 0 35.80 5.30 8 -6 0 41.10 6.00 8 6 0 37.60 6.10 8 6 0 35.30 5.40 8 6 0 43.30 6.50 -8 -6 0 33.70 4.90 9 -6 0 5.40 4.60 9 6 0 9.40 4.50 -9 6 0 4.10 9.30 -9 -6 0 6.90 2.90 -9 6 0 6.70 3.70 9 6 0 11.80 5.00 9 6 0 6.50 3.80 0 -7 0 1.40 0.90 0 -7 0 1.90 1.30 0 -7 0 1.90 1.50 0 7 0 2.40 2.00 0 -7 0 1.50 1.80 0 7 0 2.20 1.30 0 -7 0 2.30 1.40 0 7 0 1.20 2.20 0 7 0 1.00 1.70 0 -7 0 1.90 0.70 1 -7 0 31.50 3.50 1 -7 0 36.50 3.70 1 -7 0 26.70 1.40 -1 -7 0 27.90 1.70 1 7 0 32.30 3.00 -1 -7 0 35.40 3.10 -1 7 0 27.80 3.40 1 -7 0 36.00 3.10 -1 7 0 29.30 2.20 -1 -7 0 31.30 3.30 1 7 0 34.30 3.00 1 -7 0 32.40 3.40 1 -7 0 31.60 2.30 1 7 0 33.40 5.80 1 7 0 27.50 3.50 -1 -7 0 30.60 3.10 -1 7 0 37.20 3.70 -1 7 0 34.10 6.20 -2 7 0 433.16 15.60 2 7 0 456.75 12.40 2 7 0 446.66 17.10 -2 7 0 426.46 9.20 -2 -7 0 437.26 11.90 -2 7 0 449.06 12.20 2 -7 0 436.86 11.20 -2 -7 0 449.16 12.20 2 -7 0 444.66 12.70 2 7 0 449.36 10.70 -2 -7 0 435.06 11.70 2 7 0 462.45 14.00 -2 7 0 436.46 12.10 -2 7 0 462.75 18.20 2 -7 0 446.76 12.50 2 -7 0 441.86 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1.60 -3 8 0 0.00 1.50 -3 8 0 -2.70 2.50 -3 8 0 -2.20 3.10 3 8 0 0.00 2.40 3 -8 0 1.70 1.70 -3 -8 0 0.60 1.70 -4 -8 0 5.40 2.30 4 -8 0 2.10 1.80 4 -8 0 2.30 2.10 -4 -8 0 6.90 2.90 4 -8 0 2.70 2.70 4 8 0 1.60 3.00 4 8 0 0.80 2.40 -4 8 0 3.80 6.00 -4 8 0 7.30 2.40 -4 -8 0 5.50 2.20 5 -8 0 24.60 4.60 5 8 0 20.60 3.80 5 8 0 27.40 4.60 5 -8 0 15.40 3.50 -5 -8 0 16.50 2.90 -5 8 0 24.00 8.80 -5 -8 0 25.20 4.50 5 8 0 19.40 3.70 5 -8 0 28.40 4.30 -5 -8 0 19.80 4.00 -5 8 0 27.80 4.20 6 8 0 0.40 3.10 6 8 0 1.80 2.00 -6 8 0 4.40 4.00 6 -8 0 -0.30 2.50 -6 -8 0 -1.00 2.20 6 8 0 2.30 2.60 6 -8 0 0.10 1.80 -6 -8 0 5.30 3.20 -6 8 0 0.50 7.60 6 -8 0 -2.80 2.80 7 8 0 -0.10 3.50 7 8 0 3.30 3.70 -7 -8 0 1.50 3.30 -7 -8 0 -0.30 2.50 -7 8 0 -2.10 3.90 7 -8 0 0.70 2.70 7 8 0 -1.20 2.80 -7 8 0 -11.10 7.60 8 8 0 0.60 4.00 -8 8 0 1.10 8.80 -8 -8 0 1.00 2.80 8 -8 0 2.80 4.20 8 8 0 10.80 4.80 0 -9 0 -1.40 1.60 0 -9 0 1.00 1.60 0 -9 0 -0.50 1.40 0 9 0 -0.90 2.10 0 9 0 2.50 1.50 0 9 0 -0.40 3.60 0 9 0 2.50 1.50 -1 9 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-3 4 1116.29 22.90 3 3 -4 1102.79 23.20 3 -3 4 1118.89 22.60 -3 -3 -4 1114.69 22.60 -3 -3 -4 1094.19 20.50 3 3 -4 1088.19 19.50 -3 -3 -4 1110.29 19.50 -3 3 4 1103.79 30.60 -3 3 4 1089.19 20.00 3 3 -4 1021.70 18.90 3 -3 4 1091.49 22.50 -3 3 4 1098.69 27.70 3 3 -4 1108.49 21.70 3 3 -4 1104.99 22.30 -3 -3 -4 1112.59 21.90 3 3 4 1103.99 22.20 3 3 4 1077.69 20.40 3 3 4 1102.79 22.30 -3 3 -4 1108.99 24.90 3 -3 -4 1132.09 19.10 3 -3 -4 1067.49 18.60 -3 3 -4 1097.89 21.90 3 -3 -4 1107.39 22.40 -3 -3 4 1121.99 22.80 3 -3 -4 1103.19 22.30 3 -3 -4 1119.29 21.80 3 3 4 1063.19 20.20 -3 3 -4 1071.09 22.20 3 3 4 1110.49 22.50 -3 3 -4 1051.39 21.40 -3 -3 4 1095.79 21.30 4 -3 4 343.87 10.60 4 -3 4 348.07 10.30 4 3 -4 349.67 10.70 4 3 -4 360.66 11.10 -4 -3 -4 360.86 7.50 -4 3 4 350.76 16.70 -4 -3 -4 344.77 6.60 4 -3 4 352.56 8.10 4 -3 4 344.87 10.70 -4 -3 -4 361.16 10.40 -4 -3 -4 349.67 8.40 -4 3 4 349.37 8.30 -4 -3 -4 373.46 10.00 4 3 -4 358.66 10.30 -4 3 4 346.77 14.50 4 3 4 354.76 10.20 -4 3 -4 327.37 11.20 4 -3 -4 371.16 10.20 4 3 4 339.67 10.10 -4 -3 4 368.46 9.40 4 3 4 355.16 10.20 4 3 4 349.57 9.00 -4 -3 4 366.36 10.80 4 -3 -4 337.07 7.10 -4 3 -4 356.76 9.90 -4 -3 4 331.67 6.50 4 -3 -4 358.26 10.00 -4 3 -4 348.47 10.10 -4 3 -4 348.87 12.30 4 3 4 342.67 8.80 5 -3 4 344.17 10.90 5 -3 4 358.16 8.40 -5 3 4 353.96 16.00 -5 -3 -4 370.66 11.30 -5 3 4 374.86 9.30 5 -3 4 348.27 11.70 5 3 -4 375.86 12.00 5 3 -4 375.36 11.90 -5 -3 -4 377.66 10.60 -5 3 4 385.16 20.20 -5 -3 -4 385.86 8.50 5 3 -4 363.76 11.20 -5 -3 -4 364.16 9.10 5 -3 4 373.46 12.00 -5 -3 4 365.96 10.10 5 3 4 373.46 10.30 -5 3 -4 365.86 14.30 -5 3 -4 362.16 10.90 -5 3 -4 360.16 13.90 5 3 4 373.36 11.10 5 -3 -4 371.76 11.10 5 -3 -4 376.46 10.60 5 3 4 375.06 11.50 -5 -3 4 376.56 11.80 5 3 4 384.96 10.20 -5 3 -4 356.96 10.80 6 3 -4 2.90 2.00 6 3 -4 4.80 2.30 -6 3 4 2.40 5.80 -6 3 4 3.50 1.60 -6 -3 -4 4.30 2.10 -6 -3 -4 1.20 1.50 6 -3 4 2.80 2.00 6 -3 4 2.70 1.90 6 3 -4 7.10 2.80 -6 3 4 5.90 3.60 -6 3 -4 3.60 1.90 -6 3 -4 6.90 2.90 6 3 4 5.10 2.10 -6 3 -4 5.90 1.90 -6 -3 4 5.30 2.30 6 3 4 3.30 1.50 6 3 4 1.10 2.50 6 -3 -4 7.30 2.40 -6 -3 4 1.80 1.40 6 -3 -4 2.70 1.70 -6 3 -4 1.60 3.50 -7 3 4 115.29 16.90 -7 3 4 101.99 12.90 7 -3 4 71.79 6.90 -7 -3 -4 81.49 5.60 7 3 -4 82.89 6.30 -7 -3 -4 86.69 6.60 7 -3 4 78.89 6.20 7 3 -4 88.69 6.50 -7 -3 4 89.29 5.30 -7 3 -4 85.09 8.30 7 3 4 80.69 5.60 7 -3 -4 76.19 5.80 -7 -3 4 95.49 7.20 7 3 4 82.29 6.90 7 3 4 80.59 5.50 -7 3 -4 75.39 5.30 7 -3 -4 82.89 5.30 8 3 -4 6.40 2.60 -8 -3 -4 2.80 2.30 8 3 -4 5.70 2.80 8 -3 4 4.50 3.20 8 -3 4 -1.80 3.00 -8 3 4 3.80 9.00 -8 3 4 9.60 5.40 -8 -3 -4 0.30 2.70 8 3 4 4.30 2.60 -8 -3 4 0.20 1.40 -8 3 -4 4.80 3.10 8 3 4 2.00 2.60 -8 3 -4 4.90 4.80 8 -3 -4 5.80 2.60 -8 -3 4 0.00 3.30 -9 3 4 160.58 18.90 9 3 -4 119.59 8.10 -9 -3 -4 135.89 10.00 9 -3 4 104.69 9.10 -9 -3 -4 123.09 8.10 9 -3 4 116.09 10.00 9 3 -4 118.29 8.90 -9 3 4 163.48 15.10 -9 -3 4 128.89 9.60 9 3 4 134.59 8.40 9 -3 -4 114.69 9.10 9 3 4 120.19 9.40 -9 3 -4 111.09 8.80 -9 3 -4 144.59 8.80 0 4 -4 56.09 3.00 0 -4 4 49.50 2.50 0 4 -4 51.79 3.90 0 4 4 50.99 2.20 0 4 4 51.99 3.20 0 -4 4 46.90 2.70 0 -4 -4 48.10 2.80 0 -4 -4 43.50 2.80 0 4 4 51.49 4.50 0 4 -4 45.70 2.80 0 -4 -4 49.60 2.90 0 -4 -4 49.90 1.90 0 4 4 49.90 5.50 0 -4 -4 49.10 2.50 0 4 -4 51.49 2.90 -1 -4 -4 1951.40 34.60 -1 4 4 1927.91 40.40 1 -4 4 1962.70 34.00 1 4 -4 1947.01 34.20 1 4 -4 1966.40 36.30 -1 4 4 1967.40 44.20 1 4 -4 1967.10 39.50 -1 -4 -4 1938.61 35.00 -1 4 4 1935.91 35.00 1 4 -4 1933.51 35.10 1 -4 4 1966.10 36.00 -1 -4 -4 1984.70 35.30 1 -4 4 1979.30 35.10 -1 -4 -4 1963.20 35.40 -1 -4 4 1963.40 35.20 1 4 4 1939.31 34.60 1 -4 -4 1953.50 33.50 1 -4 -4 1920.41 35.90 -1 -4 4 1935.51 35.10 -1 4 -4 1920.21 38.20 1 -4 -4 1992.60 35.20 1 4 4 1918.31 42.80 1 4 4 1976.10 36.00 1 -4 -4 1933.51 34.30 -1 4 -4 1910.01 34.60 -1 4 -4 1957.80 35.50 1 4 4 1996.30 38.70 1 4 4 1903.11 32.70 -2 -4 -4 1131.39 21.00 -2 4 4 1140.09 27.90 -2 -4 -4 1107.39 22.50 2 -4 4 1139.09 23.10 2 -4 4 1134.09 22.70 -2 -4 -4 1101.89 21.10 -2 4 4 1127.29 21.20 2 4 -4 1146.49 22.70 2 4 -4 1155.58 22.20 -2 -4 -4 1151.38 22.50 2 4 -4 1139.79 20.20 2 -4 4 1132.29 23.20 2 4 -4 1121.49 23.60 -2 4 4 1150.68 31.70 -2 -4 4 1146.09 22.70 -2 4 -4 1115.29 25.20 -2 4 -4 1172.88 22.70 2 4 4 1121.79 23.10 2 -4 -4 1140.79 22.20 2 4 4 1093.19 20.00 -2 -4 4 1131.19 22.10 2 -4 -4 1133.49 21.90 2 -4 -4 1128.29 23.00 2 4 4 1103.69 19.30 2 -4 -4 1131.69 19.40 2 4 4 1148.59 25.20 2 4 4 1115.19 22.20 -2 4 -4 1124.49 20.40 -3 -4 -4 121.79 5.60 -3 -4 -4 119.99 3.70 -3 -4 -4 121.19 5.10 -3 -4 -4 118.69 3.90 3 4 -4 131.39 5.20 -3 4 4 116.89 8.90 3 4 -4 121.59 6.10 3 -4 4 127.69 5.70 -3 4 4 122.09 11.20 3 -4 4 133.99 5.80 3 4 -4 120.79 3.20 3 4 -4 128.19 5.70 -3 4 4 119.89 3.60 3 -4 4 134.59 6.00 3 4 4 128.59 5.80 3 4 4 116.19 3.60 -3 4 -4 128.59 7.90 -3 4 -4 118.59 5.30 3 -4 -4 120.89 5.50 3 4 4 133.09 6.10 3 -4 -4 128.29 4.90 3 4 4 119.39 5.40 -3 -4 4 126.69 5.80 -3 -4 4 127.29 5.20 -3 4 -4 113.69 3.60 3 -4 -4 120.39 3.70 3 -4 -4 122.59 4.80 3 4 4 127.29 4.10 3 -4 -4 119.99 5.20 4 -4 4 7.60 2.40 4 -4 4 6.70 1.70 -4 -4 -4 1.90 1.80 4 4 -4 6.00 2.00 -4 -4 -4 5.20 2.20 4 -4 4 5.70 1.80 -4 -4 -4 7.10 1.30 -4 4 4 7.50 4.50 -4 4 4 7.20 5.10 4 4 -4 3.60 2.10 -4 4 4 5.90 1.30 4 -4 -4 7.50 2.30 -4 -4 4 4.20 1.50 -4 -4 4 9.40 1.10 4 -4 -4 6.30 0.90 4 -4 -4 7.20 2.00 -4 4 -4 3.80 1.80 -4 -4 4 6.40 2.00 -4 4 -4 8.40 2.50 4 4 4 3.60 2.00 4 4 4 8.00 2.40 4 -4 -4 7.30 2.10 -4 4 -4 6.10 4.10 4 4 4 7.60 1.50 5 -4 4 357.06 12.10 5 -4 4 342.87 12.60 -5 -4 -4 378.76 10.90 5 4 -4 347.17 12.00 5 4 -4 358.76 12.00 -5 4 4 356.36 8.40 -5 -4 -4 365.46 11.40 -5 4 4 368.06 20.70 5 -4 4 349.17 12.10 5 -4 4 357.16 9.10 -5 4 4 368.36 16.70 5 4 -4 362.56 11.60 -5 4 -4 363.46 11.10 -5 4 -4 351.86 14.80 5 4 4 356.06 11.50 5 -4 -4 356.16 11.80 -5 -4 4 354.56 11.80 5 4 4 360.66 11.40 -5 -4 4 344.07 10.20 5 4 4 344.47 9.90 5 -4 -4 376.56 11.20 5 -4 -4 362.66 11.00 -6 4 4 51.19 10.60 6 4 -4 53.49 5.40 6 4 -4 44.80 5.10 6 -4 4 39.80 5.10 6 4 -4 34.80 4.50 -6 4 4 57.99 9.90 -6 -4 -4 42.70 4.20 -6 -4 -4 49.00 4.90 6 -4 4 45.50 5.00 -6 -4 4 38.00 4.00 6 4 4 44.60 5.00 6 4 4 44.00 4.70 6 -4 -4 39.70 4.50 -6 -4 4 38.80 4.70 -6 4 -4 48.40 5.10 6 -4 -4 39.10 4.00 -6 4 -4 50.79 7.60 6 4 4 45.90 4.00 -7 4 4 48.30 12.20 -7 -4 -4 38.50 4.80 7 4 -4 36.40 5.10 -7 4 4 51.09 10.20 -7 -4 -4 30.60 3.90 7 4 -4 36.60 5.40 7 -4 4 35.40 5.20 7 4 -4 40.60 5.30 7 -4 4 35.20 5.00 -7 -4 4 40.10 5.50 7 4 4 31.80 3.70 -7 4 -4 36.90 4.90 -7 -4 4 36.80 4.20 7 -4 -4 34.20 4.40 -7 4 -4 48.50 8.20 7 4 4 32.50 4.30 7 4 4 34.00 5.20 7 -4 -4 33.00 4.10 8 4 -4 28.50 5.20 -8 -4 -4 49.60 6.30 -8 4 4 59.39 14.50 8 4 -4 45.70 6.20 8 -4 4 40.30 5.70 8 -4 4 52.39 6.70 -8 4 4 49.20 10.40 -8 -4 4 43.10 4.40 8 4 4 46.30 5.00 -8 4 -4 44.10 5.50 8 -4 -4 33.00 4.70 -8 -4 4 48.70 6.60 8 4 4 49.90 5.80 -8 4 -4 46.50 9.20 -9 -4 -4 31.90 5.90 9 4 -4 23.90 5.20 9 -4 4 27.50 5.00 -9 4 4 46.50 10.80 9 -4 4 19.80 4.50 -9 -4 -4 25.30 4.50 -9 4 4 40.10 14.60 9 4 -4 25.00 5.70 -9 -4 4 24.90 5.60 -9 4 -4 22.50 5.30 9 4 4 32.30 6.00 -9 4 -4 14.10 4.60 0 -5 -4 14.20 2.00 0 5 4 13.00 0.70 0 -5 -4 14.30 1.80 0 5 -4 14.20 2.30 0 5 -4 14.20 2.10 0 5 4 11.60 3.80 0 5 4 12.50 3.90 0 -5 -4 13.00 2.10 0 5 -4 11.50 3.00 0 5 -4 16.40 2.10 0 -5 -4 14.20 1.30 0 5 4 12.50 1.50 0 5 4 12.60 1.60 0 -5 4 15.20 1.90 0 -5 4 14.50 2.30 1 -5 4 328.07 9.70 1 5 -4 361.36 10.20 -1 5 4 351.16 14.00 -1 -5 -4 340.37 9.00 1 -5 4 316.27 9.00 1 5 -4 335.87 9.10 1 -5 4 333.47 7.80 1 5 -4 338.57 8.10 -1 5 4 341.17 14.90 1 5 -4 338.27 12.30 -1 -5 -4 341.27 9.30 -1 -5 -4 337.77 6.20 -1 -5 -4 340.07 8.90 1 -5 4 343.27 9.10 1 -5 4 351.56 9.20 -1 5 -4 349.17 8.90 -1 5 -4 339.57 9.50 -1 -5 4 339.97 8.90 -1 -5 4 339.27 9.10 1 5 4 341.07 12.10 1 -5 -4 331.57 7.70 1 -5 -4 338.37 8.30 1 -5 -4 335.47 9.00 -1 5 -4 341.37 11.90 1 -5 -4 338.67 9.70 1 5 4 345.07 15.00 1 5 4 336.47 8.50 1 5 4 341.47 7.10 -2 -5 -4 359.26 8.50 2 -5 4 366.26 10.80 2 -5 4 373.26 10.50 -2 -5 -4 365.86 10.10 2 5 -4 351.76 7.70 2 5 -4 366.76 10.90 -2 5 4 362.76 14.70 -2 -5 -4 364.26 9.00 2 -5 4 374.26 10.20 -2 -5 -4 367.36 10.00 -2 5 4 360.66 17.60 2 5 -4 366.56 9.60 2 5 -4 361.46 10.10 2 -5 4 359.36 7.90 -2 5 -4 357.06 8.50 2 -5 -4 371.86 9.70 -2 -5 4 366.26 10.00 -2 5 -4 348.97 12.40 -2 5 -4 362.96 10.10 2 5 4 378.56 9.80 2 5 4 367.16 12.80 2 5 4 352.86 6.40 2 -5 -4 354.26 9.50 -2 -5 4 364.56 9.80 2 -5 -4 365.06 10.30 2 -5 -4 362.26 7.60 3 -5 4 244.28 9.00 3 -5 4 236.58 8.30 3 5 -4 247.68 9.30 3 5 -4 224.78 4.60 3 -5 4 236.18 8.20 3 5 -4 233.38 7.70 -3 -5 -4 227.78 8.30 -3 5 4 234.08 13.00 -3 -5 -4 233.28 6.30 3 5 -4 233.18 8.30 -3 5 4 231.88 15.60 -3 -5 -4 237.98 8.00 -3 -5 -4 230.48 6.00 -3 5 -4 237.88 8.10 3 -5 -4 237.98 8.50 3 -5 -4 238.18 7.70 3 5 4 222.08 7.90 -3 -5 4 234.78 8.50 -3 -5 4 231.38 6.10 3 5 4 223.58 8.60 -3 5 -4 239.78 11.40 3 -5 -4 237.68 8.00 -3 -5 4 230.38 7.90 -3 5 -4 227.98 5.40 3 5 4 235.68 10.40 4 5 -4 195.48 7.30 -4 5 4 209.08 16.00 4 -5 4 194.18 8.30 4 5 -4 194.78 8.00 4 -5 4 196.28 8.20 4 -5 4 190.38 7.90 -4 -5 -4 191.38 7.40 -4 5 4 190.18 11.90 -4 -5 -4 196.28 7.90 4 5 -4 196.68 8.90 4 5 4 188.18 7.90 -4 5 -4 186.48 7.50 -4 -5 4 198.18 5.30 4 -5 -4 196.88 5.70 4 5 4 184.58 6.30 -4 -5 4 208.68 8.60 -4 5 -4 202.58 11.60 -4 -5 4 199.08 7.50 4 5 4 203.18 8.70 4 -5 -4 202.48 8.20 4 -5 -4 201.68 8.20 -5 5 4 346.97 17.40 5 5 -4 365.96 12.60 -5 -5 -4 349.87 10.80 5 5 -4 336.77 12.60 5 -5 4 327.27 12.00 -5 -5 -4 324.47 11.30 -5 5 4 340.07 20.80 5 5 -4 355.76 12.10 5 -5 4 347.87 12.20 5 5 4 339.37 9.80 5 5 4 332.97 11.60 -5 -5 4 360.96 10.80 -5 -5 4 345.67 11.90 5 5 4 330.77 11.90 5 -5 -4 343.37 11.10 -5 5 -4 334.07 11.30 5 -5 -4 358.56 12.30 -5 5 -4 334.77 15.50 6 5 -4 21.70 4.50 6 5 -4 24.80 4.40 6 -5 4 26.20 4.20 -6 -5 -4 26.50 3.70 6 -5 4 24.40 3.90 -6 5 4 25.80 7.90 6 5 -4 25.20 4.50 -6 -5 -4 30.70 4.40 -6 5 4 26.20 7.00 -6 -5 4 25.60 4.00 -6 -5 4 27.50 3.90 -6 5 -4 23.20 6.50 6 5 4 26.10 4.20 6 5 4 23.10 2.90 6 -5 -4 22.70 3.30 -6 5 -4 23.00 3.60 6 5 4 31.60 4.50 -7 -5 -4 5.50 2.50 7 5 -4 3.90 3.20 -7 5 4 15.20 9.50 7 5 -4 6.20 2.70 7 -5 4 3.20 3.30 -7 -5 -4 6.10 3.30 7 5 -4 5.20 3.30 -7 5 4 0.90 4.90 7 -5 4 2.20 2.70 -7 5 -4 6.90 3.40 -7 5 -4 4.40 4.20 7 5 4 6.40 3.50 7 -5 -4 4.50 2.50 7 5 4 -0.30 1.80 -7 -5 4 1.70 3.20 -7 -5 4 3.70 2.50 7 5 4 0.70 2.70 -8 5 4 19.40 8.20 -8 5 4 24.10 9.90 8 5 -4 15.00 4.60 8 -5 4 10.30 4.20 8 -5 4 26.50 5.00 8 5 -4 17.70 4.20 -8 -5 -4 24.00 4.90 8 5 4 18.50 4.80 -8 -5 4 20.70 5.20 8 5 4 27.20 4.50 -8 5 -4 24.40 4.30 -8 -5 4 22.80 3.60 9 -5 4 17.00 4.50 9 5 -4 16.70 5.00 -9 -5 -4 17.00 5.50 -9 5 4 30.90 10.80 9 -5 4 7.80 3.70 9 5 -4 10.70 4.80 -9 -5 -4 9.80 3.60 -9 5 4 13.50 17.70 -9 5 -4 12.40 4.40 9 5 4 16.90 5.20 -9 -5 4 18.50 5.30 0 6 -4 63.09 4.20 0 6 4 68.99 3.00 0 -6 -4 62.19 3.90 0 6 -4 63.39 5.80 0 6 -4 62.39 4.10 0 -6 -4 61.69 4.20 0 -6 -4 66.49 2.80 0 -6 -4 68.79 3.60 0 6 4 68.99 7.00 0 -6 4 58.69 3.20 0 -6 4 60.39 3.70 0 6 4 61.99 3.20 0 6 4 60.19 6.60 0 6 -4 64.19 3.70 -1 6 4 48.80 3.10 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-2 0 -18 -0.10 2.80 -2 0 18 -0.20 2.10 -3 0 18 15.90 4.30 -3 0 18 8.60 3.80 3 0 18 8.20 3.60 -3 0 18 3.90 10.50 -3 0 -18 8.20 4.30 3 0 18 5.60 3.00 3 0 -18 16.00 4.70 -3 0 -18 13.80 4.20 0 1 -18 -2.80 3.40 0 -1 18 3.30 3.60 0 1 18 3.40 3.90 0 -1 -18 -0.20 2.50 -1 1 18 79.69 7.50 -1 1 18 65.39 11.50 1 -1 18 82.59 8.60 -1 -1 -18 63.39 6.10 1 1 -18 63.29 7.40 -1 -1 -18 78.39 8.10 -1 1 -18 88.79 9.00 -1 -1 18 73.99 7.80 -1 -1 18 73.29 7.40 1 1 18 62.79 6.90 1 -1 -18 73.49 7.50 2 1 -18 18.30 4.90 -2 1 18 16.20 9.30 -2 1 18 22.00 5.30 -2 -1 -18 13.10 3.70 2 -1 18 14.90 4.00 -2 -1 -18 17.70 4.30 -2 1 18 14.20 4.30 -2 -1 18 16.40 4.60 -2 1 -18 21.80 3.90 -2 1 -18 18.20 5.20 2 1 18 24.60 5.60 -2 -1 18 17.00 5.30 2 -1 -18 20.20 4.50 -3 1 18 5.30 3.80 3 -1 18 -1.40 2.50 -3 1 18 -5.50 6.90 3 1 -18 6.50 3.70 -3 1 18 3.00 4.20 -3 -1 -18 -1.80 3.10 -3 -1 -18 -1.70 3.90 3 -1 18 1.50 2.50 -3 -1 18 9.40 3.80 3 1 18 1.90 2.80 -3 1 -18 -0.70 2.60 3 1 18 0.10 3.10 -3 -1 18 10.40 3.80 3 -1 -18 -1.00 3.70 -3 1 -18 1.60 2.30 0 -2 18 10.80 4.30 0 -2 -18 0.60 3.60 0 2 18 7.60 3.10 0 -2 18 6.30 4.40 0 2 -18 4.70 3.80 1 2 -18 2.20 2.80 -1 -2 -18 4.20 2.30 1 -2 18 3.60 3.90 -1 -2 -18 7.20 4.10 -1 2 18 2.40 6.40 -1 2 18 -1.10 3.30 -1 -2 18 -1.50 2.80 1 2 18 6.70 3.50 -1 2 -18 4.90 3.20 -1 -2 18 -1.30 2.40 -1 2 -18 7.90 4.20 1 -2 -18 1.00 2.60 -2 -2 -18 18.10 4.40 -2 -2 -18 12.60 3.30 -2 2 18 15.60 3.90 2 -2 18 13.10 4.60 -2 2 18 24.80 10.80 2 2 -18 13.60 3.80 -2 2 -18 13.90 5.00 -2 -2 18 14.40 4.50 -2 2 -18 16.40 3.40 -2 -2 18 11.70 5.20 2 -2 -18 24.20 5.40 2 2 18 16.80 5.00 3 -2 18 8.50 4.30 3 -2 18 23.90 4.90 -3 2 18 11.80 4.70 -3 2 18 9.10 11.30 3 2 -18 16.80 4.60 -3 -2 -18 15.20 4.50 -3 2 18 15.50 3.60 -3 -2 -18 17.90 5.20 -3 2 -18 14.30 3.50 -3 -2 18 19.80 4.20 3 2 18 21.80 4.70 3 -2 -18 22.90 4.90 -3 2 -18 16.90 5.90 -3 -2 18 16.60 5.40 0 3 -18 3.70 3.90 0 -3 18 3.70 3.80 0 -3 -18 1.60 3.90 0 -3 18 3.90 4.40 0 3 18 7.80 4.10 0 3 -18 0.00 2.60 -1 -3 -18 11.00 4.40 -1 3 18 3.30 2.60 1 -3 18 5.20 3.10 -1 -3 -18 4.00 3.30 1 3 -18 9.70 3.50 -1 3 18 4.30 6.60 -1 3 -18 8.50 3.50 -1 -3 18 7.70 4.20 1 -3 -18 10.30 4.30 -1 3 -18 14.60 4.20 -1 -3 18 7.10 3.40 1 3 18 8.00 4.00 -2 3 18 26.90 5.20 2 3 -18 20.20 4.90 -2 3 18 27.20 10.80 -2 -3 -18 12.60 3.90 2 -3 18 15.30 4.50 -2 -3 -18 31.80 5.30 2 -3 18 22.70 5.40 2 3 18 22.10 4.60 -2 -3 18 23.00 5.10 -2 3 -18 26.30 5.10 2 -3 -18 27.40 5.10 -2 -3 18 19.40 5.00 0 -4 -18 -3.80 3.20 0 -4 -18 1.50 3.60 0 -4 18 -0.60 2.70 0 4 18 2.60 3.60 0 4 -18 2.30 2.40 0 4 -18 -1.30 3.50 0 -4 18 6.00 3.30 1 4 -18 8.20 3.80 1 4 -18 6.60 3.90 -1 -4 -18 4.50 2.60 -1 -4 -18 2.60 3.30 1 -4 18 6.90 4.20 -1 4 18 11.50 3.60 -1 -4 -18 11.80 4.50 -1 4 18 22.90 8.00 1 -4 -18 2.30 4.30 1 4 18 11.80 3.90 -1 4 -18 6.60 2.80 1 -4 -18 5.40 3.20 -1 4 -18 11.50 3.90 -1 -4 18 5.70 4.70 -1 -4 18 6.00 4.10 2 -4 18 29.20 5.00 -2 4 -18 32.50 5.20 0 0 19 3.80 3.90 0 0 -19 5.20 3.30 1 0 -19 -0.80 3.80 -1 0 19 -0.60 3.60 1 0 19 2.00 4.00 -1 0 -19 -0.10 3.00 0 1 -19 31.40 5.40 0 1 19 37.00 6.60 0 -1 -19 30.90 6.30 0 -1 19 38.90 6.40 -1 1 19 23.00 5.20 1 -1 19 21.80 5.50 1 1 -19 19.80 5.30 1 -1 -19 17.70 4.80 -1 -1 19 18.10 4.90 -1 -1 19 22.40 5.90 1 1 19 11.00 4.80 -1 1 -19 10.00 5.50 0 2 -19 77.39 9.30 0 2 19 54.09 6.60 0 -2 19 57.89 7.70 1 2 -19 14.00 4.00 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 44097 _shelx_res_file ; TITL hgpz10_0m_a.res in P2(1)2(1)2(1) CELL 0.71073 6.6562 8.3692 12.5687 90.000 90.000 90.000 ZERR 4.00 0.0003 0.0004 0.0007 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N O UNIT 16 24 16 16 temp -73 MERG 2 FMAP 2 PLAN 20 ACTA BOND $H EQIV $1 x-1/2, -y+1/2, -z+1 HTAB N4 N2_$1 EQIV $2 x+1/2, -y+1/2, -z+1 HTAB N4 O1_$2 EQIV $3 -x+1/2, -y+1, z-1/2 HTAB N4 O2_$3 HTAB N4 O1 EQIV $4 x+1, y, z HTAB N1 O2_$4 EQIV $5 -x+1, y+1/2, -z+3/2 HTAB C3 O2_$5 LIST 6 L.S. 6 WGHT 0.047600 0.075900 FVAR 1.31347 O1 4 0.210352 0.420636 0.568055 11.00000 0.02634 0.02754 = 0.02872 -0.01187 0.00623 -0.00871 O2 4 0.107261 0.561677 0.707203 11.00000 0.01678 0.02848 = 0.02013 -0.00368 0.00216 0.00147 O3 4 0.134348 0.875202 0.601919 11.00000 0.02982 0.03692 = 0.03950 0.00397 -0.00195 0.01196 O4 4 0.372553 1.051103 0.605741 11.00000 0.06277 0.01838 = 0.04402 0.00594 0.00725 0.00309 N1 3 0.738281 0.666142 0.647398 11.00000 0.01556 0.02783 = 0.02802 -0.00237 -0.00173 -0.00315 N2 3 0.597801 0.548443 0.645917 11.00000 0.01552 0.02102 = 0.02535 -0.00159 -0.00073 0.00041 N3 3 0.311870 0.912977 0.611190 11.00000 0.03656 0.02004 = 0.01984 0.00157 0.00337 0.00680 C1 1 0.423040 0.622507 0.634336 11.00000 0.01550 0.01680 = 0.01750 -0.00202 0.00060 0.00026 C2 1 0.455638 0.789172 0.628283 11.00000 0.02198 0.01690 = 0.02004 -0.00041 0.00022 0.00014 C3 1 0.660570 0.811201 0.636343 11.00000 0.02415 0.02323 = 0.02561 -0.00232 -0.00003 -0.00700 C4 1 0.231504 0.527806 0.635628 11.00000 0.01501 0.01756 = 0.01700 0.00049 -0.00065 0.00002 N4 3 0.349456 0.246290 0.391527 11.00000 0.02574 0.01913 = 0.02056 -0.00012 0.00197 0.00371 H41 2 0.254805 0.170928 0.381637 11.00000 0.03412 H42 2 0.472577 0.199571 0.405244 11.00000 0.04049 H43 2 0.369400 0.308205 0.330680 11.00000 0.02966 H44 2 0.317346 0.304878 0.444618 11.00000 0.03869 H1 2 0.857915 0.639885 0.662140 11.00000 0.04848 H3 2 0.730723 0.903109 0.635006 11.00000 0.03331 HKLF 4 REM hgpz10_0m_a.res in P2(1)2(1)2(1) REM R1 = 0.0330 for 2534 Fo > 4sig(Fo) and 0.0352 for all 2667 data REM 133 parameters refined using 0 restraints END WGHT 0.0478 0.0764 REM Highest difference peak 0.364, deepest hole -0.245, 1-sigma level 0.053 Q1 1 0.5058 0.5775 0.6342 11.00000 0.05 0.36 Q2 1 0.5554 0.8130 0.6243 11.00000 0.05 0.34 Q3 1 0.4269 0.7029 0.6337 11.00000 0.05 0.31 Q4 1 0.3192 0.5854 0.6328 11.00000 0.05 0.29 Q5 1 0.6118 0.4726 0.6409 11.00000 0.05 0.23 Q6 1 0.3704 0.8429 0.6301 11.00000 0.05 0.21 Q7 1 0.1211 0.3898 0.5870 11.00000 0.05 0.17 Q8 1 0.4469 1.0770 0.6226 11.00000 0.05 0.17 Q9 1 0.9112 0.5335 0.5742 11.00000 0.05 0.17 Q10 1 0.3051 0.4044 0.5599 11.00000 0.05 0.16 Q11 1 0.1192 0.5399 0.6506 11.00000 0.05 0.16 Q12 1 0.6889 0.7365 0.6416 11.00000 0.05 0.16 Q13 1 0.2148 0.4423 0.6167 11.00000 0.05 0.16 Q14 1 0.3707 0.9971 0.6366 11.00000 0.05 0.15 Q15 1 0.6855 0.6024 0.6462 11.00000 0.05 0.15 Q16 1 0.6909 0.4795 0.6248 11.00000 0.05 0.15 Q17 1 0.5863 0.3168 0.3434 11.00000 0.05 0.15 Q18 1 0.0092 0.5465 0.6721 11.00000 0.05 0.15 Q19 1 0.1077 0.5138 0.7819 11.00000 0.05 0.15 Q20 1 0.2098 0.5613 0.7015 11.00000 0.05 0.14 ; _shelx_res_checksum 45304 _shelxl_version_number 2014/6 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy O O1 0.21035(16) 0.42064(13) 0.56805(9) 0.0275(2) Uani d 1 O O2 0.10726(14) 0.56168(12) 0.70720(7) 0.02180(19) Uani d 1 O O3 0.13435(19) 0.87520(15) 0.60192(10) 0.0354(3) Uani d 1 O O4 0.3726(2) 1.05110(13) 0.60574(11) 0.0417(3) Uani d 1 N N1 0.73828(18) 0.66614(15) 0.64740(10) 0.0238(2) Uani d 1 N N2 0.59780(16) 0.54844(13) 0.64592(9) 0.0206(2) Uani d 1 N N3 0.3119(2) 0.91298(14) 0.61119(9) 0.0255(2) Uani d 1 C C1 0.42304(17) 0.62251(14) 0.63434(9) 0.0166(2) Uani d 1 C C2 0.45564(19) 0.78917(14) 0.62828(10) 0.0196(2) Uani d 1 C C3 0.6606(2) 0.81120(16) 0.63634(11) 0.0243(2) Uani d 1 C C4 0.23150(17) 0.52781(13) 0.63563(9) 0.0165(2) Uani d 1 N N4 0.34946(19) 0.24629(13) 0.39153(9) 0.0218(2) Uani d 1 H H41 0.255(3) 0.171(3) 0.3816(17) 0.034(5) Uiso d 1 H H42 0.473(4) 0.200(3) 0.405(2) 0.040(6) Uiso d 1 H H43 0.369(3) 0.308(3) 0.3307(17) 0.030(5) Uiso d 1 H H44 0.317(4) 0.305(3) 0.4446(18) 0.039(6) Uiso d 1 H H1 0.858(4) 0.640(3) 0.662(2) 0.048(7) Uiso d 1 H H3 0.731(3) 0.903(3) 0.6350(18) 0.033(5) Uiso d 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.0263(5) 0.0275(5) 0.0287(5) -0.0087(4) 0.0062(4) -0.0119(4) O2 0.0168(4) 0.0285(4) 0.0201(4) 0.0015(4) 0.0022(3) -0.0037(3) O3 0.0298(6) 0.0369(6) 0.0395(6) 0.0120(5) -0.0020(5) 0.0040(5) O4 0.0628(9) 0.0184(4) 0.0440(7) 0.0031(5) 0.0073(6) 0.0059(4) N1 0.0156(5) 0.0278(5) 0.0280(5) -0.0032(4) -0.0017(4) -0.0024(4) N2 0.0155(4) 0.0210(4) 0.0253(5) 0.0004(4) -0.0007(4) -0.0016(4) N3 0.0366(6) 0.0200(5) 0.0198(5) 0.0068(4) 0.0034(4) 0.0016(4) C1 0.0155(5) 0.0168(4) 0.0175(4) 0.0003(4) 0.0006(4) -0.0020(4) C2 0.0220(5) 0.0169(5) 0.0200(5) 0.0001(4) 0.0002(4) -0.0004(4) C3 0.0242(6) 0.0232(5) 0.0256(6) -0.0070(5) 0.0000(5) -0.0023(5) C4 0.0150(5) 0.0176(5) 0.0170(4) 0.0000(4) -0.0006(4) 0.0005(4) N4 0.0257(5) 0.0191(4) 0.0206(5) 0.0037(4) 0.0020(4) -0.0001(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C3 N1 N2 113.19(11) ? C3 N1 H1 128.8(19) ? N2 N1 H1 117.5(19) ? C1 N2 N1 105.45(11) ? O4 N3 O3 123.64(14) ? O4 N3 C2 118.17(14) yes O3 N3 C2 118.19(12) yes N2 C1 C2 109.42(10) ? N2 C1 C4 119.80(10) ? C2 C1 C4 130.68(10) ? C3 C2 C1 106.23(11) ? C3 C2 N3 125.24(12) ? C1 C2 N3 128.44(12) ? N1 C3 C2 105.71(11) ? N1 C3 H3 125.6(14) ? C2 C3 H3 128.7(14) ? O1 C4 O2 125.33(11) ? O1 C4 C1 118.01(11) yes O2 C4 C1 116.64(10) yes H41 N4 H42 110(2) ? H41 N4 H43 112.1(18) ? H42 N4 H43 105(2) ? H41 N4 H44 110(2) ? H42 N4 H44 109(2) ? H43 N4 H44 111(2) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1 C4 1.2432(15) yes O2 C4 1.2544(15) yes O3 N3 1.2287(19) ? O4 N3 1.2264(16) ? N1 C3 1.3269(19) yes N1 N2 1.3583(16) yes N1 H1 0.85(3) ? N2 C1 1.3261(16) yes N3 C2 1.4267(17) yes C1 C2 1.4137(17) ? C1 C4 1.5013(16) ? C2 C3 1.3802(19) ? C3 H3 0.90(2) ? N4 H41 0.90(2) ? N4 H42 0.92(3) ? N4 H43 0.93(2) ? N4 H44 0.86(2) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA N4 H41 N2 4_456 0.90(2) 2.14(2) 3.0186(16) 165(2) N4 H42 O1 4_556 0.92(3) 1.91(3) 2.8249(16) 173(2) N4 H43 O2 2_564 0.93(2) 1.90(2) 2.8343(14) 176(2) N4 H44 O1 . 0.86(2) 1.96(2) 2.8123(15) 172(2) N1 H1 O2 1_655 0.85(3) 1.87(3) 2.7132(16) 172(3) _cod_database_fobs_code 2021474