#------------------------------------------------------------------------------ #$Date: 2025-06-26 03:34:04 +0100 (Thu, 26 Jun 2025) $ #$Revision: 300215 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/35/2023528.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_2023528 loop_ _publ_author_name 'Eltayeb, Naser E.' 'H\"okelek, Tuncer' 'Lasri, Jamal' _publ_section_title ; Crystal structure and Hirshfeld surface analyses, crystal voids, interaction energy calculations and energy frameworks of (E)-2-[(pyren-1-ylmethylidene)amino]ethanol ; _journal_coeditor_code EE2014 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S2056989025004451 _journal_volume 81 _journal_year 2025 _chemical_formula_iupac 'C19 H15 N O' _chemical_formula_moiety 'C19 H15 N O' _chemical_formula_sum 'C19 H15 N O' _chemical_formula_weight 273.32 _chemical_name_systematic ; (E)-2-[(Pyren-1-ylmethylidene)amino]ethanol ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 93.347(9) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.447(2) _cell_length_b 20.916(8) _cell_length_c 8.446(3) _cell_measurement_reflns_used 7593 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 25.43 _cell_measurement_theta_min 2.61 _cell_volume 1313.3(8) _computing_cell_refinement ; SAINT (Bruker, 2021) ; _computing_data_collection ; APEX3 (Bruker, 2021) ; _computing_data_reduction ; SAINT (Bruker, 2021) ; _computing_molecular_graphics ; SHELXTL (Sheldrick, 2008) ; _computing_publication_material ; SHELXTL (Sheldrick, 2008) ; _computing_structure_refinement ; SHELXL2018/3 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2014/5 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker D8 Quest' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0443 _diffrn_reflns_av_unetI/netI 0.0298 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 14470 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.267 _diffrn_reflns_theta_min 2.740 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.085 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.382 _exptl_crystal_description block _exptl_crystal_F_000 576 _exptl_crystal_size_max 0.365 _exptl_crystal_size_mid 0.345 _exptl_crystal_size_min 0.284 _refine_diff_density_max 0.175 _refine_diff_density_min -0.252 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 193 _refine_ls_number_reflns 2362 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.039 _refine_ls_R_factor_all 0.0476 _refine_ls_R_factor_gt 0.0379 _refine_ls_shift/su_max 0.019 _refine_ls_shift/su_mean 0.003 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0576P)^2^+0.4126P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0992 _refine_ls_wR_factor_ref 0.1060 _reflns_number_gt 1980 _reflns_number_total 2362 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ee2014.cif _cod_data_source_block I _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2023528 _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_estimated_absorpt_t_min 0.970 _shelx_estimated_absorpt_t_max 0.976 _shelx_hkl_file ; 1 0 0 55.19 2.80 -1 0 0 65.39 2.80 3 0 0 78.99 4.40 3 0 0 78.19 3.90 4 0 0 209.28 10.30 4 0 0 201.58 9.70 5 0 0 7.50 1.70 5 0 0 11.50 1.40 6 0 0 9.20 1.30 6 0 0 9.20 2.10 7 0 0 136.19 6.80 7 0 0 144.69 7.90 7 0 0 113.29 7.80 8 0 0 2.70 1.10 8 0 0 -0.60 2.50 8 0 0 2.00 1.90 -1 -1 0 131.09 5.90 -1 -1 0 131.99 6.10 1 -1 0 133.29 5.90 1 1 0 119.59 6.00 -1 1 0 126.99 6.10 1 1 0 125.29 5.90 -1 1 0 139.89 5.90 -2 -1 0 6226.58 282.77 2 -1 0 6581.04 282.87 -2 1 0 6234.18 282.67 -3 -1 0 121.79 5.20 3 -1 0 116.79 5.50 3 -1 0 113.79 5.90 3 1 0 108.09 5.50 4 -1 0 104.19 5.60 4 -1 0 102.19 5.10 4 1 0 95.39 5.70 4 1 0 101.39 5.10 4 1 0 101.89 5.80 5 -1 0 35.40 2.40 5 -1 0 29.40 3.00 5 1 0 32.10 3.20 5 1 0 38.70 3.20 5 1 0 34.20 2.30 6 -1 0 104.59 5.70 6 -1 0 87.89 6.30 6 1 0 116.09 5.70 6 1 0 117.39 6.80 6 1 0 116.29 6.60 7 -1 0 33.60 2.70 7 -1 0 29.00 3.80 7 -1 0 34.20 3.90 7 1 0 30.20 3.50 7 1 0 30.20 4.20 7 1 0 35.90 2.60 8 -1 0 21.70 3.50 8 -1 0 20.60 3.10 8 -1 0 25.40 2.40 8 1 0 25.60 2.50 8 1 0 17.40 3.50 8 1 0 26.40 3.50 1 -2 0 120.29 5.50 -1 -2 0 123.29 5.60 -1 -2 0 121.29 5.50 1 -2 0 117.29 5.60 1 2 0 120.99 5.60 -1 2 0 108.69 5.60 -1 2 0 112.79 5.50 1 2 0 120.39 5.50 -2 -2 0 3156.78 143.39 2 -2 0 3272.97 143.39 -2 2 0 3160.88 143.29 -3 -2 0 182.48 8.10 3 -2 0 180.88 8.20 -3 2 0 183.58 8.80 3 2 0 177.28 8.20 3 2 0 151.98 8.50 4 -2 0 23.40 1.70 4 -2 0 23.80 2.20 4 2 0 21.90 1.60 4 2 0 19.20 2.20 5 -2 0 22.60 2.60 5 -2 0 22.20 1.90 5 2 0 17.70 1.70 5 2 0 19.30 2.50 5 2 0 22.80 3.00 6 -2 0 12.10 1.60 6 -2 0 12.00 2.10 6 2 0 9.80 1.30 6 2 0 10.50 2.40 6 2 0 9.20 1.90 7 -2 0 19.70 2.30 7 -2 0 21.00 4.00 7 2 0 17.20 3.60 7 2 0 21.30 2.10 7 2 0 14.50 2.60 8 -2 0 6.30 2.40 8 -2 0 3.70 1.30 8 -2 0 -0.90 2.40 8 2 0 -2.70 2.80 8 2 0 1.70 1.20 8 2 0 2.70 1.80 1 -3 0 1640.74 77.19 1 3 0 1822.42 77.29 -2 -3 0 1645.54 73.99 2 -3 0 1704.93 73.89 2 -3 0 1662.63 73.69 2 3 0 1648.24 73.69 -2 3 0 1464.55 73.89 2 3 0 1782.52 73.89 3 -3 0 28.30 2.10 -3 -3 0 30.50 1.80 3 -3 0 28.60 1.80 -3 3 0 23.30 2.50 3 3 0 27.20 1.80 -4 -3 0 253.07 11.40 4 -3 0 251.27 11.70 -4 -3 0 257.37 11.40 -4 3 0 258.07 12.50 4 3 0 234.98 12.20 4 3 0 244.78 11.70 5 -3 0 149.29 7.40 5 -3 0 148.09 7.90 5 3 0 143.29 7.30 5 3 0 151.88 8.00 6 -3 0 25.50 2.50 6 -3 0 29.40 3.20 6 3 0 20.00 3.20 6 3 0 34.10 3.10 6 3 0 31.80 2.30 7 -3 0 1.70 1.20 7 3 0 4.10 1.00 7 3 0 0.20 1.50 8 -3 0 35.80 3.10 8 -3 0 30.80 4.50 8 -3 0 34.10 4.80 8 3 0 32.40 3.70 8 3 0 35.30 2.90 8 3 0 29.10 4.20 0 -4 0 135.39 6.60 0 -4 0 146.49 6.60 0 -4 0 140.29 6.70 0 4 0 130.79 6.60 -1 -4 0 1099.49 49.99 -1 -4 0 1110.09 49.90 1 -4 0 1122.39 49.90 1 -4 0 1136.49 49.99 -1 4 0 1122.69 49.99 1 4 0 1092.89 49.90 1 4 0 1115.29 49.99 2 -4 0 239.28 12.90 2 -4 0 279.37 12.90 -2 -4 0 281.07 12.80 -2 -4 0 300.97 13.20 -2 4 0 282.07 13.10 2 4 0 273.67 13.00 2 4 0 287.27 12.80 3 -4 0 133.69 6.80 -3 -4 0 141.59 6.70 -3 -4 0 139.39 6.70 3 -4 0 146.29 7.10 3 4 0 138.29 6.80 -3 4 0 134.99 7.30 3 4 0 142.19 7.10 -4 -4 0 37.10 2.10 4 -4 0 31.20 2.20 4 -4 0 35.00 2.70 -4 -4 0 34.80 2.00 4 4 0 36.70 2.30 -4 4 0 36.60 3.20 5 -4 0 52.89 3.90 5 -4 0 56.79 3.40 5 4 0 59.49 3.40 5 4 0 53.49 3.90 6 -4 0 423.06 21.70 6 -4 0 481.65 21.30 6 4 0 468.05 22.40 6 4 0 443.36 21.80 6 4 0 467.55 21.20 7 -4 0 0.50 1.90 7 -4 0 2.10 1.40 7 4 0 0.30 1.00 7 4 0 -1.00 1.40 7 4 0 1.50 2.50 8 -4 0 16.90 2.30 8 -4 0 20.70 3.40 8 4 0 22.30 2.40 8 4 0 22.30 3.40 8 4 0 12.40 3.70 0 -5 0 1.90 0.50 0 -5 0 1.10 0.50 0 -5 0 2.10 0.50 0 5 0 1.10 0.50 -1 -5 0 807.72 34.10 1 -5 0 755.12 34.00 -1 -5 0 733.13 33.80 1 -5 0 766.12 33.90 1 5 0 782.52 34.00 1 5 0 688.83 33.80 -1 5 0 719.53 34.00 2 -5 0 297.57 14.20 2 -5 0 300.97 14.00 -2 -5 0 298.17 13.90 -2 -5 0 314.87 14.20 2 5 0 293.37 14.00 -3 -5 0 52.99 3.00 3 -5 0 42.60 3.00 -3 -5 0 52.79 3.50 -3 -5 0 51.59 3.00 3 -5 0 62.19 3.50 3 5 0 53.49 3.00 3 5 0 55.09 3.40 -3 5 0 51.99 3.60 4 -5 0 212.28 10.50 -4 -5 0 212.68 9.80 4 -5 0 194.68 10.00 -4 -5 0 219.28 9.90 4 5 0 192.08 10.30 -4 5 0 208.18 10.80 4 5 0 217.88 10.10 -5 -5 0 11.30 1.00 -5 -5 0 9.40 0.90 5 -5 0 8.30 1.80 5 -5 0 10.30 1.40 -5 5 0 9.50 2.10 5 5 0 8.20 1.20 5 5 0 5.80 1.40 6 -5 0 99.39 5.60 6 -5 0 98.19 6.20 6 5 0 95.59 5.90 6 5 0 101.29 5.50 7 -5 0 68.49 5.40 7 -5 0 64.79 4.50 7 5 0 68.49 5.00 7 5 0 69.89 4.30 7 5 0 72.39 6.30 8 -5 0 56.89 5.60 8 -5 0 44.60 4.00 8 5 0 56.29 4.70 8 5 0 58.89 3.90 8 5 0 49.70 5.80 0 -6 0 232.48 10.90 0 -6 0 226.88 11.00 0 -6 0 234.98 11.00 1 -6 0 294.87 12.80 -1 -6 0 256.87 12.60 -1 -6 0 258.57 12.50 1 -6 0 287.07 12.70 1 6 0 255.77 12.70 -1 6 0 266.57 12.80 1 6 0 249.58 12.50 -2 -6 0 108.89 5.70 -2 -6 0 124.89 6.10 -2 -6 0 118.79 5.90 2 -6 0 111.19 5.90 2 6 0 116.89 6.10 2 6 0 115.39 5.80 -2 6 0 108.99 6.10 -3 -6 0 6.00 0.90 -3 -6 0 4.40 0.90 -3 -6 0 6.10 1.30 3 -6 0 9.80 1.20 3 -6 0 7.70 1.30 -3 6 0 6.40 1.40 3 6 0 5.20 1.20 3 6 0 4.80 0.90 -4 -6 0 1907.01 86.19 4 -6 0 2037.20 86.89 4 -6 0 1894.11 86.39 -4 -6 0 1849.02 86.19 4 6 0 1916.41 86.79 4 6 0 1950.30 86.39 -4 6 0 1942.21 87.09 5 -6 0 57.99 4.00 -5 -6 0 51.89 2.90 -5 -6 0 53.49 3.10 5 -6 0 53.19 3.40 -5 6 0 56.29 4.50 5 6 0 50.59 3.40 5 6 0 45.70 3.70 6 -6 0 192.98 9.80 6 6 0 191.28 9.80 6 6 0 196.98 10.30 7 -6 0 -3.40 1.90 7 -6 0 -2.40 1.30 7 6 0 1.30 1.10 7 6 0 0.40 1.50 7 6 0 3.00 2.80 8 -6 0 11.60 2.20 8 -6 0 7.60 3.00 8 6 0 8.00 3.90 8 6 0 13.20 2.00 8 6 0 17.60 2.80 0 -7 0 4.00 0.80 0 7 0 3.90 0.80 1 -7 0 140.99 7.60 -1 -7 0 163.68 7.70 -1 -7 0 150.08 7.50 -1 -7 0 147.69 7.60 1 -7 0 157.18 7.60 1 7 0 151.78 7.50 1 7 0 147.89 7.70 -1 7 0 149.39 7.70 -2 -7 0 1678.63 68.59 2 -7 0 1515.35 68.39 2 -7 0 1435.06 68.39 -2 -7 0 1490.75 68.19 2 7 0 1485.95 68.29 -2 7 0 1459.05 68.49 2 7 0 1579.24 68.59 -3 -7 0 5.50 1.00 3 -7 0 4.20 1.20 3 -7 0 5.60 1.00 -3 -7 0 4.20 1.20 -3 -7 0 4.50 0.90 3 7 0 4.30 0.90 3 7 0 2.20 1.00 -3 7 0 5.10 1.30 -4 -7 0 651.13 29.90 4 -7 0 637.84 30.00 -4 -7 0 678.33 29.90 4 -7 0 656.93 30.40 -4 -7 0 583.44 30.50 -4 7 0 642.64 30.60 4 7 0 693.13 30.10 4 7 0 685.63 30.40 5 -7 0 0.80 0.90 5 -7 0 1.50 1.30 -5 -7 0 1.20 0.70 -5 -7 0 2.80 1.00 5 7 0 0.20 0.90 5 7 0 0.40 1.10 -5 7 0 0.30 1.60 -6 -7 0 65.39 3.10 6 -7 0 62.99 4.80 -6 -7 0 61.09 3.20 6 7 0 66.89 4.70 -6 7 0 61.19 5.40 7 -7 0 62.09 4.60 7 -7 0 68.79 5.60 7 7 0 64.49 4.40 7 7 0 70.19 5.00 8 -7 0 -1.70 1.80 8 -7 0 -0.70 2.80 8 7 0 -0.60 1.90 8 7 0 0.40 1.50 0 -8 0 448.36 21.40 0 -8 0 468.65 21.40 0 -8 0 462.65 21.30 0 8 0 456.45 21.50 -1 -8 0 1.30 0.70 1 -8 0 0.10 0.70 -1 -8 0 1.10 0.80 -1 -8 0 2.00 0.80 1 -8 0 1.30 0.70 1 -8 0 0.70 0.60 1 8 0 0.70 0.60 -1 8 0 0.90 0.80 1 8 0 1.00 0.70 -2 -8 0 1468.35 64.09 2 -8 0 1421.16 64.19 2 -8 0 1345.37 64.29 -2 -8 0 1530.55 64.39 2 8 0 1396.56 64.29 2 8 0 1419.76 64.09 -2 8 0 1383.86 64.39 -3 -8 0 151.98 7.70 -3 -8 0 162.88 8.10 -3 -8 0 149.09 7.60 3 -8 0 143.89 7.90 3 -8 0 148.49 7.80 -3 8 0 147.99 8.10 3 8 0 149.29 8.00 3 8 0 149.69 7.70 -4 -8 0 19.40 1.80 4 -8 0 17.20 2.00 4 -8 0 15.50 2.40 -4 -8 0 20.40 2.90 -4 -8 0 17.60 1.90 4 8 0 19.50 2.00 -4 8 0 22.90 2.80 4 8 0 15.70 2.20 -5 -8 0 25.90 2.30 5 -8 0 28.20 2.60 5 -8 0 19.70 3.00 -5 -8 0 24.70 2.10 5 8 0 25.60 2.80 5 8 0 27.60 2.50 -5 8 0 24.80 3.50 -6 -8 0 0.60 1.00 -6 -8 0 1.20 0.70 6 -8 0 -0.30 1.70 6 -8 0 0.40 1.10 6 8 0 -0.40 1.10 6 8 0 0.20 1.30 -6 8 0 0.10 2.00 7 -8 0 -0.30 2.30 7 -8 0 0.40 1.40 7 8 0 -1.10 1.30 7 8 0 3.20 1.70 8 -8 0 0.00 2.00 8 -8 0 1.90 2.80 8 8 0 -8.70 3.60 8 8 0 -0.10 1.70 8 8 0 0.90 2.10 0 -9 0 -0.50 0.70 0 -9 0 0.30 0.70 0 -9 0 0.60 0.70 0 9 0 -0.10 0.70 -1 -9 0 299.27 14.20 1 -9 0 291.67 14.30 1 -9 0 309.27 14.50 -1 -9 0 311.67 14.50 -1 -9 0 290.77 14.30 1 -9 0 283.07 14.20 1 9 0 305.47 14.30 -1 9 0 296.27 14.40 1 9 0 292.47 14.50 2 -9 0 84.69 4.90 2 -9 0 81.79 5.00 -2 -9 0 88.59 5.10 -2 -9 0 87.59 4.80 2 9 0 84.79 4.80 2 9 0 81.59 5.00 -2 9 0 86.69 5.20 -3 -9 0 36.80 3.30 3 -9 0 36.60 2.90 3 -9 0 37.90 3.10 -3 -9 0 38.30 2.70 -3 -9 0 39.10 2.80 3 9 0 35.10 3.00 3 9 0 36.80 2.80 -3 9 0 44.70 3.40 -4 -9 0 10.70 1.50 4 -9 0 11.30 1.70 -4 -9 0 10.80 2.10 -4 -9 0 14.80 1.70 4 -9 0 11.00 1.90 -4 9 0 8.80 1.80 4 9 0 14.30 1.90 4 9 0 14.00 2.10 5 -9 0 28.40 3.20 -5 -9 0 23.10 2.40 -5 -9 0 25.70 2.30 5 -9 0 23.60 2.60 5 9 0 23.80 2.80 -5 9 0 28.70 3.80 5 9 0 24.50 2.60 6 -9 0 18.80 2.60 -6 -9 0 20.10 2.30 6 -9 0 25.20 3.60 -6 -9 0 24.60 2.10 -6 9 0 19.60 3.20 6 9 0 21.80 2.60 6 9 0 27.80 3.20 7 -9 0 2.50 1.60 7 -9 0 -2.90 2.40 7 9 0 2.00 1.50 7 9 0 4.30 2.00 8 -9 0 -2.10 3.00 8 -9 0 -2.90 2.00 8 9 0 0.70 1.80 8 9 0 -0.40 2.20 0 -10 0 0.00 0.80 0 -10 0 0.60 0.80 0 10 0 -0.30 0.80 -1 -10 0 47.30 3.50 1 -10 0 47.80 3.50 -1 -10 0 45.40 3.20 -1 -10 0 53.29 3.50 1 -10 0 47.00 3.40 1 -10 0 50.79 3.30 -1 10 0 48.80 3.50 1 10 0 46.70 3.50 1 10 0 44.70 3.20 2 -10 0 172.48 8.80 -2 -10 0 160.28 8.50 2 -10 0 168.18 8.60 -2 -10 0 167.08 8.80 -2 -10 0 165.38 8.40 -2 10 0 153.78 8.70 2 10 0 164.28 8.70 2 10 0 163.98 8.50 -3 -10 0 163.78 8.50 3 -10 0 173.48 8.90 -3 -10 0 158.88 8.60 3 -10 0 156.18 8.70 -3 -10 0 169.28 9.00 -3 10 0 176.88 9.10 3 10 0 161.68 8.60 3 10 0 164.48 8.90 -4 -10 0 21.90 3.10 -4 -10 0 20.40 2.10 4 -10 0 16.40 2.30 -4 -10 0 15.50 2.10 4 -10 0 16.30 2.40 4 10 0 18.00 2.20 -4 10 0 19.90 2.90 4 10 0 19.50 2.70 5 -10 0 0.60 1.20 5 -10 0 1.90 1.70 -5 -10 0 1.10 1.90 -5 -10 0 0.40 0.90 5 10 0 -0.10 1.10 -5 10 0 1.10 1.60 5 10 0 -0.30 1.20 -6 -10 0 9.00 1.60 -6 -10 0 11.90 1.60 6 -10 0 10.70 1.90 6 -10 0 11.60 2.80 6 10 0 12.20 2.10 -6 10 0 8.00 2.70 6 10 0 8.00 2.10 7 -10 0 15.60 2.60 7 -10 0 13.70 3.20 -7 10 0 15.40 3.50 7 10 0 18.90 2.90 7 10 0 20.70 2.70 8 -10 0 14.80 3.60 8 -10 0 11.40 2.60 8 10 0 12.10 2.70 8 10 0 15.20 3.00 0 -11 0 0.80 0.80 0 -11 0 0.80 0.90 0 -11 0 1.00 1.00 0 11 0 1.40 1.00 1 -11 0 141.09 7.50 -1 -11 0 129.59 7.60 1 -11 0 143.99 7.80 -1 -11 0 147.29 7.80 1 -11 0 135.09 7.60 -1 -11 0 139.49 7.50 1 11 0 144.69 7.80 -1 11 0 142.99 7.80 2 -11 0 3.70 1.40 -2 -11 0 4.40 1.30 2 -11 0 4.20 1.20 2 -11 0 5.60 1.30 -2 -11 0 4.10 1.20 -2 -11 0 4.60 1.50 2 11 0 4.90 1.30 2 11 0 3.80 1.20 -2 11 0 3.50 1.20 3 -11 0 19.10 2.60 3 -11 0 20.20 2.40 -3 -11 0 17.00 2.20 -3 -11 0 18.50 2.20 -3 -11 0 24.10 2.90 3 11 0 16.50 2.30 -3 11 0 18.50 2.60 3 11 0 15.70 2.20 -4 -11 0 2.30 1.10 -4 -11 0 3.20 1.70 4 -11 0 1.30 1.30 -4 -11 0 1.10 1.10 4 -11 0 2.10 1.60 -4 11 0 1.30 1.50 4 11 0 1.10 1.10 4 11 0 1.20 1.10 -5 -11 0 169.48 9.00 5 -11 0 159.68 9.80 -5 -11 0 175.18 10.20 5 -11 0 176.38 9.60 -5 -11 0 168.78 9.10 -5 11 0 169.98 10.20 5 11 0 177.48 9.50 5 11 0 202.78 10.00 6 -11 0 17.00 2.50 -6 -11 0 19.30 2.40 -6 -11 0 14.60 2.10 6 -11 0 19.60 3.00 6 11 0 18.40 2.80 6 11 0 15.40 2.30 -6 11 0 18.30 3.60 7 -11 0 64.59 6.40 -7 -11 0 71.89 4.20 7 -11 0 62.79 5.20 7 11 0 77.49 5.40 -7 11 0 87.39 7.30 7 11 0 86.79 6.10 8 -11 0 31.70 5.00 8 -11 0 37.20 4.70 8 11 0 41.20 5.10 8 11 0 32.50 4.40 0 -12 0 -0.90 0.80 0 -12 0 0.20 0.90 0 -12 0 0.50 1.20 0 12 0 1.80 1.10 -1 -12 0 26.00 2.60 1 -12 0 26.00 2.60 1 -12 0 24.40 2.70 -1 -12 0 24.60 2.90 -1 -12 0 18.80 2.20 1 -12 0 22.90 2.40 -1 12 0 25.30 2.60 1 12 0 25.80 2.60 2 -12 0 131.59 6.90 -2 -12 0 118.19 7.10 -2 -12 0 120.29 6.90 2 -12 0 119.49 6.90 2 -12 0 109.99 7.00 -2 -12 0 125.59 6.80 -2 12 0 118.59 7.10 2 12 0 122.49 6.80 2 12 0 116.19 7.10 3 -12 0 80.39 5.30 -3 -12 0 77.29 5.00 3 -12 0 83.69 5.60 -3 -12 0 83.09 5.70 3 12 0 84.49 5.20 3 12 0 80.19 5.40 -3 12 0 81.69 5.50 4 -12 0 8.60 2.10 -4 -12 0 5.90 1.60 -4 -12 0 8.20 2.20 -4 -12 0 7.00 1.60 4 -12 0 7.20 1.80 4 12 0 10.30 2.00 4 12 0 10.30 1.90 -4 12 0 7.80 2.00 -5 -12 0 5.00 2.50 5 -12 0 4.20 2.00 5 -12 0 4.40 1.80 -5 -12 0 6.50 1.50 -5 -12 0 4.00 1.50 5 12 0 2.80 1.80 5 12 0 2.80 1.70 -5 12 0 4.80 2.20 -6 -12 0 5.20 1.80 6 -12 0 8.80 2.70 -6 -12 0 7.20 1.60 6 -12 0 5.90 1.80 -6 12 0 7.50 3.00 6 12 0 6.90 2.20 6 12 0 7.30 1.90 -7 -12 0 0.80 1.80 -7 -12 0 -0.30 1.50 7 -12 0 3.90 3.00 7 -12 0 0.90 1.80 -7 12 0 -1.40 2.90 7 12 0 2.40 2.00 7 12 0 3.10 2.20 0 -13 0 -0.60 1.10 0 -13 0 -2.30 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2.70 7 -13 0 25.90 3.40 7 -13 0 18.70 4.10 7 -13 0 32.20 4.00 -7 -13 0 24.60 3.10 7 13 0 24.80 3.50 7 13 0 21.50 3.30 -7 13 0 27.20 4.60 0 -14 0 26.60 3.20 0 -14 0 29.20 2.80 0 -14 0 24.40 3.10 0 14 0 28.20 3.00 -1 -14 0 10.20 1.80 -1 -14 0 8.00 2.00 1 -14 0 9.70 1.90 -1 -14 0 10.20 2.00 1 -14 0 5.90 1.80 1 -14 0 10.40 2.00 -1 14 0 6.70 1.70 1 14 0 9.20 1.90 -2 -14 0 161.58 8.70 2 -14 0 165.38 8.80 -2 -14 0 159.08 8.90 2 -14 0 164.58 9.20 2 -14 0 157.48 8.90 -2 -14 0 155.98 9.10 2 14 0 142.69 9.00 -2 14 0 165.48 9.20 3 -14 0 -1.20 1.30 -3 -14 0 2.90 1.50 -3 -14 0 -1.40 1.20 3 -14 0 0.60 1.90 3 -14 0 3.40 1.60 -3 -14 0 1.50 1.70 -3 14 0 0.10 1.50 3 14 0 0.50 1.50 3 14 0 2.50 1.50 4 -14 0 -0.30 1.60 -4 -14 0 -1.90 1.30 -4 -14 0 1.40 1.40 4 -14 0 0.20 1.70 -4 -14 0 1.60 2.10 4 -14 0 1.50 1.80 -4 14 0 1.50 2.00 4 14 0 -0.50 1.50 4 14 0 0.70 1.50 5 -14 0 127.79 8.00 -5 -14 0 130.79 7.50 -5 -14 0 130.89 8.70 5 -14 0 122.59 7.70 -5 -14 0 132.19 7.50 5 -14 0 143.79 8.60 -5 14 0 107.59 8.20 5 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3.10 -7 1 -3 20.40 2.30 8 -1 3 2.00 2.40 -8 -1 -3 0.20 1.30 -8 1 -3 -0.30 1.20 8 1 3 2.00 2.30 8 -2 -3 -8.10 4.30 8 2 -3 -9.90 4.90 8 2 -3 2.70 3.10 7 -2 -3 -3.80 3.20 7 2 -3 -4.90 3.70 7 2 -3 0.30 2.70 6 -2 -3 44.90 2.10 6 -2 -3 36.10 4.80 6 2 -3 47.00 5.70 6 2 -3 50.49 5.60 5 -2 -3 87.09 4.30 5 -2 -3 84.59 6.60 5 2 -3 87.59 7.20 5 2 -3 83.39 4.30 4 -2 -3 3.60 1.90 4 -2 -3 0.70 0.60 4 2 -3 0.70 0.50 3 -2 -3 1.00 0.70 -3 -2 3 0.80 0.40 3 -2 -3 2.10 1.60 -3 2 3 0.50 0.30 3 2 -3 1.00 0.60 2 -2 -3 88.49 5.40 -2 -2 3 72.99 4.40 2 -2 -3 86.29 4.50 2 2 -3 87.99 4.60 -2 2 3 84.79 4.30 1 -2 -3 178.28 9.20 1 -2 -3 179.38 8.80 -1 2 3 180.48 9.30 1 2 -3 173.78 8.80 0 -2 -3 403.46 18.40 0 -2 -3 406.66 18.40 0 -2 3 390.46 18.40 0 2 3 393.46 18.40 0 2 -3 409.96 18.50 0 2 3 353.66 18.90 -1 -2 -3 232.08 11.20 1 -2 3 239.38 11.20 -1 -2 -3 209.98 10.60 -1 2 -3 240.38 11.20 1 2 3 222.68 10.80 1 2 3 222.08 11.10 -1 2 -3 214.28 10.70 -2 -2 -3 455.45 21.20 -2 -2 -3 480.15 20.40 2 -2 3 455.55 21.30 2 2 3 437.66 21.20 -2 2 -3 451.05 20.40 2 2 3 423.56 20.50 -2 2 -3 447.76 21.20 3 -2 3 285.97 14.60 -3 -2 -3 309.17 14.60 -3 2 -3 309.27 14.50 3 2 3 283.87 14.60 4 -2 3 383.66 18.90 -4 -2 -3 392.36 18.80 4 2 3 372.76 18.90 -4 2 -3 410.56 18.70 5 -2 3 1.70 1.70 -5 -2 -3 3.40 1.30 5 2 3 -1.20 1.40 -5 2 -3 1.70 1.20 6 -2 3 90.09 6.30 -6 -2 -3 91.49 5.60 6 2 3 90.89 6.20 -6 2 -3 90.59 5.60 -7 -2 -3 2.50 1.50 7 -2 3 -0.10 2.00 7 2 3 0.40 1.90 -7 2 -3 2.70 1.50 -8 -2 -3 6.60 1.60 8 -2 3 5.20 2.80 8 2 3 10.90 2.60 -8 2 -3 7.90 1.40 8 -3 -3 13.30 6.00 8 3 -3 22.30 4.40 8 3 -3 11.10 6.90 7 -3 -3 50.79 6.80 7 3 -3 53.89 7.40 7 3 -3 73.49 6.60 6 -3 -3 1.60 2.60 6 -3 -3 4.90 0.80 6 3 -3 5.00 3.40 6 3 -3 3.50 2.50 5 -3 -3 27.70 1.90 5 -3 -3 25.40 3.80 5 3 -3 28.70 4.10 5 3 -3 23.10 4.00 5 3 -3 26.70 1.90 4 -3 -3 147.99 8.60 4 -3 -3 142.69 6.90 4 3 -3 134.89 8.60 4 3 -3 141.39 7.00 3 -3 -3 166.48 8.10 -3 -3 3 160.08 7.90 3 -3 -3 172.38 9.30 3 3 -3 171.18 8.20 -3 3 3 160.08 7.80 3 3 -3 174.58 9.50 2 -3 -3 24.00 2.00 -2 -3 3 34.20 2.20 2 -3 -3 24.30 2.70 2 3 -3 26.90 2.10 -2 3 3 25.10 1.80 2 3 -3 27.30 2.90 -2 3 3 26.80 3.00 1 -3 -3 18.80 2.20 1 -3 -3 18.60 1.80 -1 3 3 21.20 2.40 1 3 -3 19.20 2.30 1 3 -3 18.90 1.90 0 -3 3 1067.19 44.70 0 -3 -3 1037.20 44.60 0 -3 -3 948.81 44.50 0 3 3 931.41 44.70 0 3 3 972.20 44.60 0 3 -3 938.71 44.60 0 3 -3 984.70 44.70 1 -3 3 70.79 4.50 -1 -3 -3 83.29 4.60 -1 -3 -3 72.59 4.10 -1 3 -3 73.89 4.10 -1 3 -3 80.19 4.50 1 3 3 76.59 4.30 1 3 3 72.69 4.50 -2 -3 -3 328.27 15.60 2 -3 3 308.77 15.60 -2 -3 -3 309.17 14.80 2 3 3 305.97 15.60 -2 3 -3 373.56 14.90 2 3 3 311.47 14.90 -2 3 -3 320.77 15.60 -3 -3 -3 1.30 0.40 3 -3 3 1.60 1.20 -3 -3 -3 2.60 1.30 3 3 3 1.30 0.50 3 3 3 2.30 1.20 -3 3 -3 1.60 1.00 -3 3 -3 1.30 0.40 -4 -3 -3 42.50 3.60 4 -3 3 44.20 3.80 -4 3 -3 46.70 3.40 4 3 3 38.70 3.60 5 -3 3 26.20 3.50 -5 -3 -3 27.90 3.00 -5 3 -3 23.40 2.70 5 3 3 23.50 2.90 -6 -3 -3 156.78 8.70 6 -3 3 162.18 9.40 6 3 3 166.58 9.30 -6 3 -3 163.88 8.70 -7 -3 -3 26.70 3.10 7 -3 3 27.30 3.70 -7 3 -3 25.60 3.00 7 3 3 34.60 3.90 8 -3 3 25.00 3.70 -8 -3 -3 27.00 2.90 8 3 3 35.10 4.60 8 4 -3 8.40 3.40 7 -4 -3 4.10 3.60 7 4 -3 2.80 3.90 7 4 -3 7.80 3.20 6 -4 -3 195.18 11.50 6 -4 -3 196.38 9.00 6 -4 -3 191.88 9.00 6 4 -3 181.48 11.30 6 4 -3 181.88 12.20 5 -4 -3 197.08 11.50 5 -4 -3 206.98 9.50 5 4 -3 190.98 11.50 5 4 -3 199.68 9.60 4 -4 -3 884.61 39.30 4 -4 -3 804.32 37.70 4 4 -3 851.41 37.80 4 4 -3 800.92 39.30 3 -4 -3 64.49 4.60 -3 -4 3 60.09 3.40 3 -4 -3 55.09 3.40 -3 4 3 64.39 3.20 3 4 -3 63.29 4.70 -3 4 3 68.29 5.00 3 4 -3 57.79 3.50 2 -4 -3 327.87 17.20 2 -4 -3 385.66 18.10 -2 -4 3 392.36 17.30 -2 4 3 381.86 17.20 -2 4 3 363.66 18.20 2 4 -3 376.76 18.20 2 4 -3 369.66 17.40 1 -4 -3 413.86 18.60 1 -4 -3 392.66 18.80 1 4 -3 408.66 18.60 1 4 -3 385.86 18.90 -1 4 3 380.56 19.00 0 -4 -3 107.69 5.70 0 -4 3 102.79 5.70 0 -4 -3 101.49 5.60 0 4 -3 104.19 5.70 0 4 3 101.09 5.80 0 4 3 104.89 5.60 0 4 -3 102.69 5.70 -1 -4 -3 139.39 7.30 1 -4 3 164.08 7.60 -1 -4 -3 152.88 7.80 1 -4 3 152.08 7.80 -1 4 -3 140.39 7.40 -1 4 -3 162.28 7.80 1 4 3 152.78 7.70 1 4 3 122.29 7.70 2 -4 3 3.10 1.20 2 -4 3 3.00 0.80 -2 -4 -3 2.00 0.60 -2 -4 -3 2.60 1.30 2 4 3 1.90 0.80 2 4 3 0.80 1.00 -2 4 -3 1.90 0.60 -2 4 -3 3.60 1.10 -3 -4 -3 196.08 10.10 -3 -4 -3 199.48 9.10 3 -4 3 212.18 9.20 3 -4 3 186.78 10.10 3 4 3 187.38 9.10 -3 4 -3 203.18 9.10 -3 4 -3 181.38 9.80 3 4 3 180.08 10.00 4 -4 3 34.00 3.30 -4 -4 -3 31.50 3.20 4 -4 3 27.00 1.70 4 4 3 32.90 1.80 -4 4 -3 33.50 2.90 -4 4 -3 31.70 1.90 4 4 3 24.80 3.10 5 -4 3 9.00 2.20 -5 -4 -3 3.30 1.60 5 4 3 4.30 1.70 -5 4 -3 4.30 1.40 6 -4 3 5.20 2.30 -6 -4 -3 3.50 1.70 -6 4 -3 2.40 1.40 6 4 3 6.20 2.00 7 -4 3 80.39 6.30 -7 -4 -3 75.49 5.00 -7 4 -3 73.69 4.90 7 4 3 75.89 5.70 8 -4 3 291.17 16.40 -8 -4 -3 314.47 14.70 8 4 3 322.77 16.30 8 -5 -3 -8.80 4.60 8 5 -3 0.80 2.90 8 5 -3 -8.70 5.30 7 -5 -3 70.29 7.50 7 -5 -3 79.89 4.10 7 -5 -3 80.59 4.10 7 5 -3 79.29 9.10 7 5 -3 85.29 7.20 6 -5 -3 0.10 0.70 6 -5 -3 0.60 2.50 6 -5 -3 2.50 0.80 6 5 -3 0.90 2.40 5 -5 -3 296.37 14.00 5 -5 -3 317.07 15.90 5 5 -3 285.77 15.90 5 5 -3 299.87 14.10 4 -5 -3 73.39 5.50 -4 -5 3 72.99 3.50 4 -5 -3 69.49 3.90 -4 -5 3 68.59 3.40 4 5 -3 68.49 4.00 4 5 -3 62.49 5.30 -4 5 3 74.79 5.80 -3 -5 3 49.40 2.80 3 -5 -3 44.00 2.90 -3 -5 3 51.19 3.00 -3 5 3 48.90 4.30 3 5 -3 49.70 3.10 3 5 -3 51.19 4.10 -3 5 3 41.60 2.70 2 -5 -3 669.43 30.80 -2 -5 3 707.03 30.80 2 -5 -3 663.13 31.40 -2 5 3 650.53 31.70 2 5 -3 666.93 31.60 -2 5 3 690.33 30.70 2 5 -3 667.03 30.90 1 -5 -3 136.09 7.30 1 -5 -3 141.39 7.00 1 5 -3 133.49 7.00 -1 5 3 129.29 7.40 1 5 -3 131.29 7.40 0 -5 -3 -0.20 0.80 0 -5 -3 -0.30 0.70 0 -5 3 -0.30 0.80 0 -5 3 -0.80 0.80 0 5 3 -0.70 0.70 0 5 -3 -0.50 0.80 0 5 3 1.20 0.90 0 5 -3 0.80 0.90 -1 -5 -3 62.89 3.70 1 -5 3 62.59 3.80 -1 -5 -3 63.69 4.10 1 -5 3 66.99 4.10 -1 5 -3 60.69 3.70 -1 5 -3 66.49 4.10 1 5 3 66.69 3.90 1 5 3 59.99 4.00 -2 -5 -3 267.37 13.20 -2 -5 -3 247.68 12.60 2 -5 3 281.47 13.30 2 -5 3 280.47 12.70 2 5 3 255.07 13.20 -2 5 -3 255.97 13.10 2 5 3 287.37 12.80 -3 -5 -3 0.70 1.20 3 -5 3 0.40 0.60 3 -5 3 1.30 1.20 -3 -5 -3 0.40 0.60 -3 5 -3 0.90 0.60 3 5 3 0.20 0.60 -3 5 -3 0.00 0.90 3 5 3 -0.50 1.10 -4 -5 -3 13.00 2.20 -4 -5 -3 14.00 1.50 4 -5 3 14.90 2.40 4 -5 3 15.90 1.40 -4 5 -3 12.10 1.40 -4 5 -3 13.00 2.00 4 5 3 14.70 1.40 4 5 3 12.00 2.00 5 -5 3 5.90 0.80 -5 -5 -3 4.20 2.00 5 -5 3 5.60 2.00 5 5 3 6.60 1.90 -5 5 -3 6.80 1.80 5 5 3 5.90 0.80 6 -5 3 273.47 14.80 -6 -5 -3 283.77 14.30 6 5 3 294.37 14.70 -6 5 -3 283.87 14.10 7 -5 3 56.99 5.40 -7 -5 -3 40.70 3.90 -7 5 -3 38.70 3.70 7 5 3 45.90 4.60 8 -5 3 493.15 25.30 -8 -5 -3 505.75 23.60 8 5 3 527.75 25.10 8 -6 -3 11.80 5.70 8 6 -3 13.00 3.30 8 6 -3 0.10 7.40 7 -6 -3 9.50 1.30 7 -6 -3 6.50 3.90 7 -6 -3 9.20 1.20 7 6 -3 11.10 3.20 7 6 -3 7.50 4.70 6 -6 -3 279.17 16.00 6 -6 -3 312.77 14.00 6 6 -3 302.17 16.30 5 -6 -3 26.90 3.70 5 -6 -3 22.70 2.00 5 6 -3 20.50 3.50 5 6 -3 26.10 2.20 -5 6 3 19.50 3.70 4 -6 -3 81.49 4.70 -4 -6 3 93.49 4.60 -4 -6 3 90.09 4.50 4 -6 -3 94.29 6.20 -4 6 3 87.79 6.60 4 6 -3 88.89 4.90 4 6 -3 83.09 6.20 3 -6 -3 197.08 10.70 -3 -6 3 212.78 9.80 3 -6 -3 189.38 9.70 -3 -6 3 207.38 9.60 -3 6 3 204.98 11.20 3 6 -3 190.48 9.90 3 6 -3 194.58 10.80 -2 -6 3 791.22 34.90 2 -6 -3 759.02 34.80 2 -6 -3 808.72 35.60 -2 6 3 751.02 35.70 -2 6 3 797.52 34.70 2 6 -3 667.63 35.30 2 6 -3 765.02 35.60 1 -6 -3 2.00 1.20 -1 -6 3 0.60 0.80 1 -6 -3 0.60 0.70 -1 -6 3 2.10 1.30 1 6 -3 2.20 0.80 -1 6 3 0.10 0.60 1 6 -3 1.80 1.00 -1 6 3 3.40 1.50 0 -6 -3 979.90 44.30 0 -6 3 1022.20 44.50 0 -6 -3 988.40 44.30 0 -6 3 970.20 44.30 0 6 3 916.71 44.40 0 6 3 952.00 44.20 0 6 -3 944.21 44.30 0 6 -3 1002.80 44.40 1 -6 3 59.29 3.90 -1 -6 -3 57.59 3.80 1 -6 3 60.99 3.70 -1 -6 -3 58.29 3.60 -1 6 -3 57.89 3.80 1 6 3 53.59 3.70 1 6 3 55.39 3.70 -1 6 -3 54.39 3.50 2 -6 3 1.20 1.00 -2 -6 -3 -0.90 1.00 -2 -6 -3 0.10 0.60 2 -6 3 0.30 0.60 2 6 3 -0.60 0.90 -2 6 -3 0.50 0.60 -2 6 -3 -0.10 0.90 2 6 3 1.40 0.80 3 -6 3 24.50 1.90 -3 -6 -3 24.60 2.80 -3 -6 -3 17.80 1.80 3 -6 3 18.10 2.60 3 6 3 19.10 2.50 -3 6 -3 26.20 2.60 -3 6 -3 24.30 2.00 -4 -6 -3 19.20 1.80 4 -6 3 20.20 2.60 -4 -6 -3 21.80 2.90 4 -6 3 17.30 1.70 4 6 3 16.10 1.70 -4 6 -3 19.60 1.90 4 6 3 17.80 2.40 -4 6 -3 16.00 2.30 5 -6 3 55.99 3.30 5 -6 3 62.39 4.90 5 6 3 53.89 4.50 -5 6 -3 58.79 3.60 5 6 3 55.69 3.30 6 -6 3 741.13 33.00 6 -6 3 724.93 34.70 -6 -6 -3 730.33 34.20 6 6 3 742.13 33.00 -6 6 -3 707.03 33.90 6 6 3 745.53 33.20 6 6 3 728.73 34.50 -7 -6 -3 19.80 2.70 7 -6 3 12.50 3.20 7 6 3 20.70 3.00 -7 6 -3 16.40 2.30 -8 -6 -3 378.26 17.80 8 -6 3 374.66 19.70 8 6 3 374.46 19.20 8 -7 -3 115.89 6.00 8 -7 -3 115.69 5.90 8 7 -3 128.69 9.40 7 -7 -3 7.90 1.40 7 -7 -3 13.30 4.10 7 -7 -3 10.10 1.40 7 7 -3 8.20 3.00 6 -7 -3 76.29 4.50 6 -7 -3 84.79 4.70 6 -7 -3 78.79 6.70 6 7 -3 78.19 6.50 5 -7 -3 60.99 3.70 5 -7 -3 58.49 5.40 -5 7 3 72.39 6.40 5 7 -3 62.19 5.30 5 7 -3 63.39 3.90 4 -7 -3 171.18 9.10 4 -7 -3 183.98 10.40 -4 -7 3 175.58 8.90 -4 -7 3 194.58 8.80 -4 7 3 185.88 10.90 4 7 -3 193.18 9.30 4 7 -3 186.88 10.50 -3 -7 3 287.27 13.20 3 -7 -3 288.07 14.20 3 -7 -3 260.57 13.10 -3 -7 3 271.17 13.00 -3 7 3 280.47 14.60 3 7 -3 279.07 13.40 3 7 -3 259.27 14.10 2 -7 -3 71.39 4.90 -2 -7 3 76.99 5.30 -2 -7 3 77.69 4.50 -2 7 3 76.09 5.30 -2 7 3 71.39 4.20 2 7 -3 76.19 5.10 2 7 -3 80.59 4.60 -1 -7 3 18.40 2.00 1 -7 -3 23.40 2.40 1 -7 -3 17.40 2.00 -1 -7 3 23.00 2.70 1 7 -3 21.50 2.10 1 7 -3 17.50 2.20 -1 7 3 23.90 2.70 0 -7 -3 2014.80 91.49 0 -7 -3 2041.00 91.49 0 -7 3 2141.09 91.59 0 -7 3 1939.51 91.59 0 7 -3 2114.59 91.59 0 7 3 1981.70 91.59 0 7 -3 2011.00 91.59 0 7 3 2032.10 91.39 -1 -7 -3 75.39 4.50 1 -7 3 69.99 4.50 1 -7 3 76.19 4.70 -1 -7 -3 79.29 4.70 -1 7 -3 74.49 4.70 -1 7 -3 72.39 4.40 1 7 3 71.19 4.50 1 7 3 81.29 4.60 -2 -7 -3 686.13 33.30 2 -7 3 665.73 33.30 -2 -7 -3 729.43 33.00 2 -7 3 795.12 33.10 2 7 3 670.53 32.90 2 7 3 695.63 33.30 -2 7 -3 823.72 33.10 -2 7 -3 691.63 33.40 3 -7 3 -0.10 0.80 3 -7 3 0.30 1.10 -3 -7 -3 -0.50 1.30 -3 -7 -3 0.40 0.70 -3 7 -3 0.20 1.10 -3 7 -3 0.00 0.70 3 7 3 0.50 0.80 3 7 3 -1.40 1.00 4 -7 3 55.39 4.40 -4 -7 -3 60.19 4.50 -4 -7 -3 60.49 3.50 4 -7 3 44.60 3.30 4 7 3 54.69 4.20 -4 7 -3 51.69 4.00 -4 7 -3 50.89 3.50 4 7 3 58.79 3.50 -5 -7 -3 144.69 8.20 5 -7 3 138.99 8.40 5 -7 3 137.49 7.10 5 7 3 142.89 8.20 5 7 3 143.89 7.30 -5 7 -3 138.89 8.00 6 -7 3 823.92 38.70 6 -7 3 806.92 37.20 -6 -7 -3 814.72 38.20 -6 7 -3 821.62 38.00 6 7 3 840.02 38.60 7 -7 3 10.00 2.90 7 -7 3 13.50 1.60 -7 -7 -3 14.30 2.50 -7 7 -3 13.70 2.30 7 7 3 10.90 1.60 7 7 3 12.80 2.70 7 7 3 10.20 1.60 8 -8 -3 328.77 15.30 8 -8 -3 326.47 15.40 7 -8 -3 53.59 3.70 7 -8 -3 46.00 7.00 7 -8 -3 55.19 3.60 7 8 -3 57.09 5.80 6 -8 -3 4.80 1.30 6 -8 -3 5.20 1.30 6 -8 -3 8.60 3.00 6 8 -3 1.60 2.30 -5 -8 3 25.50 1.70 -5 -8 3 22.20 1.60 5 -8 -3 20.90 2.20 5 -8 -3 28.80 3.90 -5 8 3 21.80 3.90 5 8 -3 19.30 3.30 -4 -8 3 167.38 8.20 4 -8 -3 163.98 8.30 4 -8 -3 172.18 9.70 -4 -8 3 157.78 8.10 4 8 -3 159.88 9.60 -4 8 3 163.28 10.10 4 8 -3 166.78 8.60 -3 -8 3 1.50 0.80 3 -8 -3 1.20 0.90 -3 -8 3 3.60 1.00 3 -8 -3 -0.40 1.40 -3 8 3 4.40 1.90 3 8 -3 -0.90 1.30 3 8 -3 1.60 1.00 -2 -8 3 74.89 5.40 -2 -8 3 67.09 4.40 2 -8 -3 76.69 5.10 2 -8 -3 75.29 4.40 -2 8 3 75.99 5.30 -2 8 3 75.29 4.30 2 8 -3 67.59 4.40 2 8 -3 71.59 5.00 -1 -8 3 7.00 1.70 -1 -8 3 4.60 1.20 1 -8 -3 5.60 1.30 1 -8 -3 7.80 1.70 1 8 -3 5.20 1.40 -1 8 3 6.50 1.60 -1 8 3 8.30 1.40 1 8 -3 7.10 1.50 0 -8 3 598.24 27.90 0 -8 3 623.44 28.10 0 -8 -3 591.74 27.90 0 -8 -3 586.94 27.80 0 8 3 577.44 28.00 0 8 3 609.94 27.90 0 8 -3 601.64 28.00 0 8 -3 601.54 28.00 -1 -8 -3 520.05 24.60 1 -8 3 525.55 24.80 1 -8 3 517.05 24.70 -1 -8 -3 539.55 24.80 -1 8 -3 531.55 24.90 1 8 3 530.65 24.80 1 8 3 528.65 24.70 -2 -8 -3 67.09 3.90 -2 -8 -3 61.69 4.20 2 -8 3 52.89 3.70 2 -8 3 69.79 4.30 -2 8 -3 66.09 4.20 -2 8 -3 48.20 3.70 2 8 3 58.09 3.90 2 8 3 58.49 4.10 -3 -8 -3 71.69 4.80 3 -8 3 64.99 4.70 -3 -8 -3 59.39 4.10 3 -8 3 71.59 4.20 3 8 3 68.09 4.70 3 8 3 70.19 4.20 -3 8 -3 67.79 4.60 4 -8 3 205.18 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13.20 3.00 -3 9 4 10.00 1.50 2 -9 -4 1.20 1.30 -2 -9 4 2.20 1.40 2 -9 -4 3.20 1.70 2 9 -4 3.50 1.30 -2 9 4 1.80 1.80 -2 9 4 2.30 1.10 2 9 -4 0.20 1.40 -1 -9 4 0.70 1.60 -1 -9 4 1.00 1.20 1 -9 -4 0.90 1.10 1 -9 -4 0.60 1.40 -1 9 4 0.40 1.00 1 9 -4 0.10 1.20 -1 9 4 0.80 1.40 1 9 -4 -0.30 1.20 0 -9 4 164.78 8.90 0 -9 -4 143.19 9.20 0 -9 -4 158.58 8.70 0 9 -4 174.28 9.00 0 9 4 159.78 8.70 0 9 4 166.78 9.10 0 9 -4 157.48 8.80 -1 -9 -4 20.10 2.60 1 -9 4 17.40 2.50 -1 -9 -4 21.10 2.70 1 -9 4 20.60 2.90 -1 9 -4 19.30 2.30 1 9 4 19.20 2.70 -1 9 -4 21.10 2.70 1 9 4 19.00 2.50 -2 -9 -4 151.78 7.80 -2 -9 -4 136.59 8.20 2 -9 4 141.29 8.20 2 -9 4 132.59 7.70 -2 9 -4 136.49 8.10 2 9 4 138.39 8.10 2 9 4 144.19 7.90 -2 9 -4 144.99 7.70 3 -9 4 51.29 4.00 -3 -9 -4 61.69 4.10 3 -9 4 58.09 4.80 -3 -9 -4 56.29 4.90 -3 9 -4 52.89 3.90 3 9 4 62.09 4.70 3 9 4 59.79 4.20 -3 9 -4 61.79 4.70 -4 -9 -4 1864.01 86.09 -4 -9 -4 1997.80 87.29 4 -9 4 2018.90 87.29 4 -9 4 1916.41 86.09 -4 9 -4 1760.12 85.99 -4 9 -4 1914.31 89.59 4 9 4 1838.82 86.09 4 9 4 2011.60 87.19 -5 -9 -4 79.89 5.20 5 -9 4 82.59 6.80 5 -9 4 85.09 5.20 -5 -9 -4 91.49 6.80 5 9 4 94.79 6.60 -5 9 -4 89.09 6.40 5 9 4 83.59 5.30 -5 9 -4 105.99 5.50 6 -9 4 144.69 7.40 6 -9 4 150.08 9.70 -6 -9 -4 150.78 9.30 -6 9 -4 135.99 8.10 -6 9 -4 149.59 8.90 6 9 4 142.39 9.10 7 -9 4 5.00 3.50 -7 -9 -4 3.80 2.80 -7 9 -4 1.30 2.40 7 9 4 5.40 2.80 7 -10 -4 332.37 15.80 7 -10 -4 319.27 16.00 7 10 -4 320.67 18.00 6 -10 -4 633.24 31.20 6 -10 -4 601.74 29.00 -6 10 4 579.04 31.60 6 10 -4 681.43 31.40 5 -10 -4 127.79 7.10 5 -10 -4 120.29 8.80 -5 -10 4 128.99 6.50 -5 -10 4 130.09 6.80 5 10 -4 118.59 8.70 -5 10 4 124.09 9.50 5 10 -4 131.39 7.50 4 -10 -4 7.40 1.60 -4 -10 4 10.70 1.60 -4 -10 4 10.50 1.80 4 -10 -4 9.20 2.80 -4 10 4 8.00 3.10 4 10 -4 7.80 2.30 4 10 -4 11.20 2.00 3 -10 -4 -0.20 1.80 -3 -10 4 -2.10 0.90 -3 -10 4 1.20 1.20 3 -10 -4 0.20 1.10 -3 10 4 -0.60 1.00 3 10 -4 0.40 1.50 -3 10 4 1.90 2.20 3 10 -4 -2.40 1.40 -2 -10 4 3.50 2.30 2 -10 -4 7.80 1.70 2 -10 -4 11.70 2.30 2 10 -4 7.50 2.10 2 10 -4 7.80 1.70 -2 10 4 8.70 1.60 -2 10 4 14.40 2.70 1 -10 -4 47.90 4.00 1 -10 -4 41.30 3.50 -1 -10 4 43.40 3.70 -1 -10 4 46.00 4.60 -1 10 4 39.20 3.40 1 10 -4 38.90 3.50 -1 10 4 44.40 4.10 1 10 -4 35.30 3.60 0 -10 -4 4.60 1.70 0 -10 -4 3.00 1.30 0 -10 4 3.00 1.80 0 -10 4 2.80 1.50 0 10 4 2.30 1.40 0 10 -4 3.60 1.40 0 10 4 4.00 1.70 0 10 -4 5.80 1.60 -1 -10 -4 8.90 2.00 1 -10 4 8.40 2.00 1 10 4 7.40 1.80 -1 10 -4 9.90 1.80 -1 10 -4 9.00 1.90 1 10 4 6.40 1.70 2 -10 4 1460.95 67.79 -2 -10 -4 1511.95 67.39 -2 -10 -4 1552.94 67.89 2 -10 4 1555.14 67.49 -2 10 -4 1486.05 67.79 -2 10 -4 1412.46 67.29 2 10 4 1470.05 67.69 2 10 4 1419.06 67.39 -3 -10 -4 405.86 18.90 -3 -10 -4 390.96 19.50 3 -10 4 374.36 19.60 3 -10 4 400.26 18.90 3 10 4 411.46 19.00 3 10 4 384.36 19.50 -3 10 -4 389.56 18.90 -3 10 -4 378.46 19.50 4 -10 4 362.36 19.20 4 -10 4 414.26 18.40 -4 -10 -4 387.96 18.30 4 10 4 409.26 18.40 4 10 4 377.96 19.10 -4 10 -4 337.67 19.10 -4 10 -4 361.86 18.20 -5 -10 -4 1.20 1.40 5 -10 4 0.20 2.20 -5 -10 -4 6.50 2.60 5 -10 4 0.90 1.40 -5 10 -4 -2.10 1.90 -5 10 -4 0.00 1.40 5 10 4 0.50 1.40 5 10 4 1.30 2.10 6 -10 4 180.28 11.10 -6 -10 -4 170.68 10.60 6 -10 4 184.48 9.10 -6 10 -4 189.38 10.50 6 10 4 179.98 10.60 6 10 4 155.38 9.00 -6 10 -4 180.38 9.40 7 -10 4 4.90 3.60 7 -10 4 7.60 1.40 -7 -10 -4 4.50 3.30 7 10 4 7.90 3.10 -7 10 -4 6.80 2.90 7 -11 -4 17.70 2.90 7 -11 -4 28.00 3.40 7 11 -4 26.70 4.70 6 -11 -4 241.18 12.30 -6 -11 4 226.58 10.80 -6 -11 4 240.18 11.00 6 11 -4 267.87 14.60 -6 11 4 238.18 15.20 5 -11 -4 101.59 6.30 5 -11 -4 90.19 8.20 -5 -11 4 100.99 5.70 -5 -11 4 118.19 6.10 5 11 -4 109.59 6.70 -5 11 4 98.69 8.50 5 11 -4 108.29 7.80 4 -11 -4 2.80 2.50 4 -11 -4 5.10 1.60 -4 -11 4 4.20 1.50 -4 -11 4 5.70 1.60 4 11 -4 3.60 1.60 4 11 -4 6.40 2.40 -4 11 4 9.40 3.20 -3 -11 4 2.20 1.30 3 -11 -4 1.50 1.90 3 -11 -4 2.80 1.50 -3 -11 4 0.30 1.10 3 11 -4 0.60 1.30 3 11 -4 -1.10 1.80 -3 11 4 0.80 1.10 -3 11 4 2.40 2.50 2 -11 -4 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11 -4 44.20 3.70 5 -11 4 211.18 11.60 -5 -11 -4 206.18 11.60 5 -11 4 240.08 13.10 -5 -11 -4 242.38 13.00 -5 11 -4 225.98 11.70 5 11 4 247.58 12.90 -5 11 -4 238.28 12.70 5 11 4 231.58 11.70 6 -11 4 235.58 13.80 -6 -11 -4 229.98 13.30 6 -11 4 263.97 12.10 -6 11 -4 225.18 12.10 6 11 4 246.18 12.10 -6 11 -4 229.48 13.10 6 11 4 236.18 13.50 7 -12 -4 6.50 2.30 7 -12 -4 5.40 2.10 6 -12 -4 146.89 8.70 6 -12 -4 150.58 8.40 -6 -12 4 151.48 7.30 -6 12 4 147.09 11.60 6 12 -4 145.99 10.30 -5 -12 4 0.50 1.30 5 -12 -4 1.60 1.50 -5 -12 4 0.30 1.40 5 -12 -4 -1.20 3.60 -5 12 4 3.20 3.30 5 12 -4 -0.10 2.40 4 -12 -4 23.40 4.00 -4 -12 4 30.60 3.10 4 -12 -4 33.70 3.30 -4 -12 4 29.90 3.20 4 12 -4 33.90 4.30 4 12 -4 30.20 3.70 -4 12 4 29.30 4.70 -3 -12 4 15.20 3.70 3 -12 -4 27.20 3.70 -3 -12 4 24.00 3.00 3 -12 -4 25.90 3.10 -3 12 4 22.30 3.70 3 12 -4 26.80 3.30 3 12 -4 22.50 3.40 2 -12 -4 80.09 5.30 -2 -12 4 89.19 6.90 2 -12 -4 84.09 6.00 2 12 -4 72.69 5.90 -2 12 4 83.79 6.40 2 12 -4 78.49 5.60 -1 -12 4 6.40 2.40 1 -12 -4 6.80 2.20 -1 -12 4 5.70 1.80 1 -12 -4 8.20 1.90 1 12 -4 7.70 2.00 1 12 -4 10.00 2.00 -1 12 4 6.20 1.70 -1 12 4 6.80 2.30 0 -12 4 228.48 11.90 0 -12 -4 221.98 11.90 0 -12 4 222.48 12.10 0 -12 -4 230.48 11.80 0 12 4 219.38 12.10 0 12 -4 206.58 11.80 0 12 -4 211.78 11.90 0 12 4 229.28 11.70 -1 -12 -4 4.30 1.90 1 -12 4 3.90 1.90 1 -12 4 6.10 1.90 -1 -12 -4 2.10 1.60 1 12 4 2.60 1.60 -1 12 -4 6.20 1.90 1 12 4 5.10 1.80 -1 12 -4 1.70 1.40 -2 -12 -4 511.05 24.60 2 -12 4 522.05 24.50 2 -12 4 465.95 24.60 -2 -12 -4 503.95 24.30 2 12 4 490.55 24.60 -2 12 -4 566.54 24.60 -2 12 -4 511.05 24.80 2 12 4 485.05 24.40 -3 -12 -4 188.38 9.40 3 -12 4 148.29 9.60 3 -12 4 166.48 9.20 -3 -12 -4 168.28 9.70 -3 12 -4 163.08 9.00 3 12 4 160.08 9.10 -3 12 -4 162.58 9.70 3 12 4 148.49 9.50 4 -12 4 171.38 12.40 -4 -12 -4 211.78 11.10 -4 -12 -4 224.38 12.00 4 -12 4 230.88 12.30 -4 12 -4 212.38 11.80 4 12 4 221.68 12.00 -4 12 -4 221.58 11.10 4 12 4 188.38 11.00 5 -12 4 0.70 2.50 5 -12 4 1.30 1.80 -5 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12.70 3.80 0 11 9 13.60 4.40 0 11 -9 16.90 4.90 2 0 -10 11.30 4.70 2 0 -10 10.90 4.30 -2 0 10 14.40 3.90 1 0 -10 -1.90 3.70 -1 0 10 2.80 3.40 1 0 -10 -8.10 4.10 0 0 -10 240.28 14.80 0 0 -10 259.07 16.00 0 0 10 259.57 15.20 1 -1 -10 2.20 3.60 1 -1 -10 -7.20 4.00 -1 -1 10 10.00 3.70 -1 1 10 7.50 3.50 1 1 -10 1.80 3.50 1 1 -10 3.10 4.30 0 -1 -10 150.08 13.70 0 -1 -10 154.28 10.70 0 -1 -10 135.59 11.60 0 -1 10 149.59 10.60 0 1 -10 136.79 11.30 0 1 -10 128.99 9.90 0 1 10 148.09 10.50 -1 -2 10 46.50 5.80 1 -2 -10 38.50 6.30 -1 2 10 63.19 6.90 1 2 -10 41.70 6.30 1 2 -10 51.79 7.30 0 -2 10 34.40 5.20 0 -2 -10 22.00 4.70 0 -2 -10 21.20 5.70 0 -2 -10 21.10 5.60 0 2 -10 21.20 4.50 0 2 -10 13.90 6.40 0 2 -10 30.40 5.80 0 2 10 35.00 5.00 1 -3 -10 -3.20 4.10 -1 -3 10 3.70 3.80 -1 3 10 10.80 3.70 1 3 -10 -1.70 3.90 1 3 -10 -0.90 3.40 0 -3 10 33.20 5.20 0 -3 -10 19.40 5.60 0 -3 -10 20.20 5.60 0 3 -10 22.90 5.40 0 3 -10 25.90 4.60 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 59496 _shelx_res_file ; TITL nas17aa_0m_a.res in P2(1)/c nas17aa_0m.res created by SHELXL-2018/3 at 14:07:38 on 29-Mar-2025 CELL 0.71073 7.4474 20.9159 8.4456 90.000 93.347 90.000 ZERR 4.00 0.0023 0.0076 0.0030 0.000 0.009 0.000 LATT 1 SYMM -x, y+1/2, -z+1/2 SFAC C H N O UNIT 76 60 4 4 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP 20.000 ACTA SIZE 0.284 0.345 0.365 L.S. 4 FMAP 2 PLAN -4 0 0.00 HTAB BOND $H CONF WGHT 0.057600 0.412600 FVAR 0.67829 O1 4 0.204139 0.215969 0.522574 11.00000 0.01901 0.02585 = 0.02028 0.00780 0.00456 0.00371 H1 2 0.247803 0.205726 0.615949 11.00000 -1.50000 N1 3 0.378390 0.309763 0.324424 11.00000 0.01562 0.01224 = 0.01804 0.00096 0.00292 -0.00176 C1 1 0.324601 0.199005 0.406095 11.00000 0.02077 0.01289 = 0.01726 0.00116 -0.00125 0.00023 AFIX 23 H1A 2 0.256590 0.191054 0.306579 11.00000 -1.20000 H1B 2 0.385335 0.159619 0.437830 11.00000 -1.20000 AFIX 0 C2 1 0.464839 0.250286 0.380378 11.00000 0.01681 0.01513 = 0.01751 -0.00029 0.00209 0.00245 AFIX 23 H2A 2 0.534355 0.258221 0.479141 11.00000 -1.20000 H2B 2 0.546544 0.235486 0.302886 11.00000 -1.20000 AFIX 0 C3 1 0.384514 0.356415 0.421668 11.00000 0.01270 0.01669 = 0.01450 0.00112 0.00200 -0.00285 AFIX 43 H3 2 0.444841 0.350163 0.519987 11.00000 -1.20000 AFIX 0 C4 1 0.302627 0.419627 0.389204 11.00000 0.00984 0.01376 = 0.01560 0.00174 0.00223 -0.00290 C5 1 0.234067 0.435041 0.235704 11.00000 0.01409 0.01477 = 0.01499 -0.00217 0.00276 -0.00268 AFIX 43 H5 2 0.237547 0.404567 0.155754 11.00000 -1.20000 AFIX 0 C6 1 0.161320 0.494665 0.200700 11.00000 0.01188 0.01910 = 0.01185 0.00290 -0.00093 -0.00165 AFIX 43 H6 2 0.117589 0.503528 0.097642 11.00000 -1.20000 AFIX 0 C7 1 0.152351 0.541919 0.317687 11.00000 0.00858 0.01615 = 0.01393 0.00241 0.00205 -0.00279 C8 1 0.077100 0.604371 0.284532 11.00000 0.01291 0.01871 = 0.01457 0.00490 0.00011 -0.00009 AFIX 43 H8 2 0.035518 0.614331 0.181508 11.00000 -1.20000 AFIX 0 C9 1 0.065650 0.648830 0.400093 11.00000 0.01311 0.01349 = 0.02354 0.00543 0.00198 0.00072 AFIX 43 H9 2 0.016214 0.688652 0.375061 11.00000 -1.20000 AFIX 0 C10 1 0.128842 0.635430 0.561260 11.00000 0.00992 0.01427 = 0.01814 0.00006 0.00302 -0.00299 C11 1 0.113390 0.680370 0.683370 11.00000 0.01287 0.01461 = 0.02481 -0.00083 0.00313 -0.00074 AFIX 43 H11 2 0.060084 0.719801 0.660935 11.00000 -1.20000 AFIX 0 C12 1 0.177038 0.666388 0.837196 11.00000 0.01564 0.01742 = 0.02093 -0.00633 0.00387 -0.00356 AFIX 43 H12 2 0.166897 0.696676 0.916797 11.00000 -1.20000 AFIX 0 C13 1 0.255902 0.607455 0.873418 11.00000 0.01415 0.02268 = 0.01339 -0.00142 0.00151 -0.00494 AFIX 43 H13 2 0.299764 0.599066 0.976686 11.00000 -1.20000 AFIX 0 C14 1 0.270001 0.560687 0.756408 11.00000 0.00926 0.01595 = 0.01623 0.00039 0.00229 -0.00391 C15 1 0.345246 0.498427 0.788917 11.00000 0.01274 0.01981 = 0.01195 0.00222 -0.00057 -0.00259 AFIX 43 H15 2 0.386896 0.488566 0.891982 11.00000 -1.20000 AFIX 0 C16 1 0.357302 0.453838 0.674448 11.00000 0.01347 0.01289 = 0.01734 0.00428 0.00009 -0.00031 AFIX 43 H16 2 0.407480 0.414277 0.701019 11.00000 -1.20000 AFIX 0 C17 1 0.294554 0.465690 0.511631 11.00000 0.00934 0.01379 = 0.01441 0.00180 0.00214 -0.00358 C18 1 0.218096 0.527278 0.475677 11.00000 0.00793 0.01437 = 0.01462 0.00145 0.00233 -0.00338 C19 1 0.206222 0.574439 0.597326 11.00000 0.00818 0.01551 = 0.01427 0.00020 0.00315 -0.00358 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM nas17aa_0m_a.res in P2(1)/c REM wR2 = 0.105990, GooF = S = 1.03933, Restrained GooF = 1.03933 for all data REM R1 = 0.037896 for 1980 Fo > 4sig(Fo) and 0.047576 for all 2362 data REM 193 parameters refined using 0 restraints END WGHT 0.0576 0.4126 REM Instructions for potential hydrogen bonds EQIV $1 x, -y+1/2, z+1/2 HTAB O1 N1_$1 REM Highest difference peak 0.175, deepest hole -0.252, 1-sigma level 0.052 Q1 1 0.4574 0.3988 0.7088 11.00000 0.05 0.18 Q2 1 0.3436 0.3991 0.7370 11.00000 0.05 0.16 Q3 1 0.1993 0.6120 0.5774 11.00000 0.05 0.16 Q4 1 0.2811 0.4989 0.5043 11.00000 0.05 0.16 ; _shelx_res_checksum 33647 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 _atom_site_disorder_assembly _atom_site_disorder_group O O1 0.20414(13) 0.21597(5) 0.52257(12) 0.0216(3) Uani d 1 . . H H1 0.248(2) 0.2057(8) 0.616(2) 0.032 Uiso d 1 . . N N1 0.37839(14) 0.30976(5) 0.32442(13) 0.0152(3) Uani d 1 . . C C1 0.32460(18) 0.19901(6) 0.40609(16) 0.0171(3) Uani d 1 . . H H1A 0.256590 0.191054 0.306579 0.020 Uiso calc 1 . . H H1B 0.385335 0.159619 0.437830 0.020 Uiso calc 1 . . C C2 0.46484(18) 0.25029(6) 0.38038(16) 0.0164(3) Uani d 1 . . H H2A 0.534355 0.258221 0.479141 0.020 Uiso calc 1 . . H H2B 0.546544 0.235486 0.302886 0.020 Uiso calc 1 . . C C3 0.38451(17) 0.35642(6) 0.42167(15) 0.0146(3) Uani d 1 . . H H3 0.444841 0.350163 0.519987 0.017 Uiso calc 1 . . C C4 0.30263(16) 0.41963(6) 0.38920(15) 0.0130(3) Uani d 1 . . C C5 0.23407(17) 0.43504(6) 0.23570(15) 0.0145(3) Uani d 1 . . H H5 0.237547 0.404567 0.155754 0.017 Uiso calc 1 . . C C6 0.16132(16) 0.49467(6) 0.20070(15) 0.0143(3) Uani d 1 . . H H6 0.117589 0.503528 0.097642 0.017 Uiso calc 1 . . C C7 0.15235(16) 0.54192(6) 0.31769(15) 0.0128(3) Uani d 1 . . C C8 0.07710(17) 0.60437(6) 0.28453(15) 0.0154(3) Uani d 1 . . H H8 0.035518 0.614331 0.181508 0.019 Uiso calc 1 . . C C9 0.06565(17) 0.64883(6) 0.40009(16) 0.0167(3) Uani d 1 . . H H9 0.016214 0.688652 0.375061 0.020 Uiso calc 1 . . C C10 0.12884(16) 0.63543(6) 0.56126(15) 0.0140(3) Uani d 1 . . C C11 0.11339(17) 0.68037(6) 0.68337(17) 0.0174(3) Uani d 1 . . H H11 0.060084 0.719801 0.660935 0.021 Uiso calc 1 . . C C12 0.17704(17) 0.66639(6) 0.83720(16) 0.0179(3) Uani d 1 . . H H12 0.166897 0.696676 0.916797 0.021 Uiso calc 1 . . C C13 0.25590(17) 0.60745(6) 0.87342(15) 0.0167(3) Uani d 1 . . H H13 0.299764 0.599066 0.976686 0.020 Uiso calc 1 . . C C14 0.27000(16) 0.56069(6) 0.75641(15) 0.0138(3) Uani d 1 . . C C15 0.34525(17) 0.49843(6) 0.78892(15) 0.0149(3) Uani d 1 . . H H15 0.386896 0.488566 0.891982 0.018 Uiso calc 1 . . C C16 0.35730(17) 0.45384(6) 0.67445(15) 0.0146(3) Uani d 1 . . H H16 0.407480 0.414277 0.701019 0.018 Uiso calc 1 . . C C17 0.29455(16) 0.46569(6) 0.51163(15) 0.0125(3) Uani d 1 . . C C18 0.21810(16) 0.52728(6) 0.47568(15) 0.0122(3) Uani d 1 . . C C19 0.20622(16) 0.57444(6) 0.59733(15) 0.0126(3) Uani 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 0.0190(5) 0.0258(6) 0.0203(5) 0.0037(4) 0.0046(4) 0.0078(4) N1 0.0156(6) 0.0122(6) 0.0180(6) -0.0018(4) 0.0029(4) 0.0010(4) C1 0.0208(7) 0.0129(7) 0.0173(7) 0.0002(5) -0.0013(5) 0.0012(5) C2 0.0168(7) 0.0151(7) 0.0175(7) 0.0025(5) 0.0021(5) -0.0003(5) C3 0.0127(6) 0.0167(7) 0.0145(6) -0.0029(5) 0.0020(5) 0.0011(5) C4 0.0098(6) 0.0138(7) 0.0156(7) -0.0029(5) 0.0022(5) 0.0017(5) C5 0.0141(7) 0.0148(7) 0.0150(7) -0.0027(5) 0.0028(5) -0.0022(5) C6 0.0119(6) 0.0191(7) 0.0118(6) -0.0016(5) -0.0009(5) 0.0029(5) C7 0.0086(6) 0.0162(6) 0.0139(6) -0.0028(5) 0.0020(5) 0.0024(5) C8 0.0129(6) 0.0187(7) 0.0146(6) -0.0001(5) 0.0001(5) 0.0049(5) C9 0.0131(6) 0.0135(6) 0.0235(7) 0.0007(5) 0.0020(5) 0.0054(5) C10 0.0099(6) 0.0143(7) 0.0181(7) -0.0030(5) 0.0030(5) 0.0001(5) C11 0.0129(6) 0.0146(7) 0.0248(8) -0.0007(5) 0.0031(5) -0.0008(5) C12 0.0156(7) 0.0174(7) 0.0209(7) -0.0036(5) 0.0039(5) -0.0063(6) C13 0.0142(7) 0.0227(7) 0.0134(7) -0.0049(5) 0.0015(5) -0.0014(5) C14 0.0093(6) 0.0160(7) 0.0162(7) -0.0039(5) 0.0023(5) 0.0004(5) C15 0.0127(6) 0.0198(7) 0.0119(6) -0.0026(5) -0.0006(5) 0.0022(5) C16 0.0135(6) 0.0129(6) 0.0173(7) -0.0003(5) 0.0001(5) 0.0043(5) C17 0.0093(6) 0.0138(7) 0.0144(6) -0.0036(5) 0.0021(5) 0.0018(5) C18 0.0079(6) 0.0144(7) 0.0146(7) -0.0034(5) 0.0023(5) 0.0014(5) C19 0.0082(6) 0.0155(7) 0.0143(7) -0.0036(5) 0.0031(5) 0.0002(5) 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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C1 O1 H1 . . 110.7(12) ? C3 N1 C2 . . 116.32(11) ? O1 C1 C2 . . 113.01(11) ? O1 C1 H1A . . 109.0 ? C2 C1 H1A . . 109.0 ? O1 C1 H1B . . 109.0 ? C2 C1 H1B . . 109.0 ? H1A C1 H1B . . 107.8 ? N1 C2 C1 . . 110.61(11) ? N1 C2 H2A . . 109.5 ? C1 C2 H2A . . 109.5 ? N1 C2 H2B . . 109.5 ? C1 C2 H2B . . 109.5 ? H2A C2 H2B . . 108.1 ? N1 C3 C4 . . 124.59(12) ? N1 C3 H3 . . 117.7 ? C4 C3 H3 . . 117.7 ? C5 C4 C17 . . 119.30(12) ? C5 C4 C3 . . 120.13(12) ? C17 C4 C3 . . 120.56(12) ? C6 C5 C4 . . 121.40(12) ? C6 C5 H5 . . 119.3 ? C4 C5 H5 . . 119.3 ? C5 C6 C7 . . 121.24(12) ? C5 C6 H6 . . 119.4 ? C7 C6 H6 . . 119.4 ? C6 C7 C18 . . 118.67(12) ? C6 C7 C8 . . 122.39(12) ? C18 C7 C8 . . 118.94(12) ? C9 C8 C7 . . 121.47(12) ? C9 C8 H8 . . 119.3 ? C7 C8 H8 . . 119.3 ? C8 C9 C10 . . 121.07(12) ? C8 C9 H9 . . 119.5 ? C10 C9 H9 . . 119.5 ? C11 C10 C19 . . 119.43(12) ? C11 C10 C9 . . 121.79(12) ? C19 C10 C9 . . 118.78(12) ? C12 C11 C10 . . 120.53(13) ? C12 C11 H11 . . 119.7 ? C10 C11 H11 . . 119.7 ? C11 C12 C13 . . 120.60(12) ? C11 C12 H12 . . 119.7 ? C13 C12 H12 . . 119.7 ? C12 C13 C14 . . 120.81(12) ? C12 C13 H13 . . 119.6 ? C14 C13 H13 . . 119.6 ? C13 C14 C19 . . 119.30(12) ? C13 C14 C15 . . 122.89(12) ? C19 C14 C15 . . 117.82(12) ? C16 C15 C14 . . 122.03(12) ? C16 C15 H15 . . 119.0 ? C14 C15 H15 . . 119.0 ? C15 C16 C17 . . 122.05(12) ? C15 C16 H16 . . 119.0 ? C17 C16 H16 . . 119.0 ? C4 C17 C18 . . 119.31(12) ? C4 C17 C16 . . 123.47(12) ? C18 C17 C16 . . 117.21(12) ? C7 C18 C19 . . 119.41(12) ? C7 C18 C17 . . 120.07(12) ? C19 C18 C17 . . 120.52(12) ? C10 C19 C14 . . 119.31(12) ? C10 C19 C18 . . 120.32(12) ? C14 C19 C18 . . 120.38(12) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C1 . 1.4148(17) ? O1 H1 . 0.862(19) ? N1 C3 . 1.2745(17) ? N1 C2 . 1.4662(17) ? C1 C2 . 1.5215(19) ? C1 H1A . 0.9700 ? C1 H1B . 0.9700 ? C2 H2A . 0.9700 ? C2 H2B . 0.9700 ? C3 C4 . 1.4750(18) ? C3 H3 . 0.9300 ? C4 C5 . 1.4029(19) ? C4 C17 . 1.4171(19) ? C5 C6 . 1.3847(19) ? C5 H5 . 0.9300 ? C6 C7 . 1.4019(19) ? C6 H6 . 0.9300 ? C7 C18 . 1.4275(18) ? C7 C8 . 1.4424(18) ? C8 C9 . 1.3543(19) ? C8 H8 . 0.9300 ? C9 C10 . 1.4415(19) ? C9 H9 . 0.9300 ? C10 C11 . 1.4051(19) ? C10 C19 . 1.4254(19) ? C11 C12 . 1.388(2) ? C11 H11 . 0.9300 ? C12 C13 . 1.3918(19) ? C12 H12 . 0.9300 ? C13 C14 . 1.3988(19) ? C13 H13 . 0.9300 ? C14 C19 . 1.4279(19) ? C14 C15 . 1.4378(19) ? C15 C16 . 1.3500(19) ? C15 H15 . 0.9300 ? C16 C17 . 1.4476(18) ? C16 H16 . 0.9300 ? C17 C18 . 1.4337(19) ? C18 C19 . 1.4307(19) ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O1 N1 2.9300(19) . . yes O1 N1 2.8440(18) . 4_566 yes N1 H5 2.62 . . yes H1 N1 1.997(16) . 4_566 yes C3 C19 3.386(2) . 3_666 yes C17 C17 3.396(2) . 3_666 yes H1 C2 2.841(16) . 4_566 yes C3 H16 2.65 . . yes C16 H3 2.63 . . yes H1 H5 2.33 . 4_566 yes H2A H3 2.07 . . yes H3 H16 2.06 . . yes 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 _geom_hbond_publ_flag O1 H1 N1 4_566 0.853(17) 1.997(16) 2.8440(18) 171.6(14) yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C3 N1 C2 C1 . . . . 110.27(13) ? O1 C1 C2 N1 . . . . -61.54(14) ? C2 N1 C3 C4 . . . . -178.71(11) ? N1 C3 C4 C5 . . . . -9.67(19) ? N1 C3 C4 C17 . . . . 171.23(12) ? C17 C4 C5 C6 . . . . 1.06(19) ? C3 C4 C5 C6 . . . . -178.05(11) ? C4 C5 C6 C7 . . . . -0.38(19) ? C5 C6 C7 C18 . . . . -0.74(18) ? C5 C6 C7 C8 . . . . -179.92(11) ? C6 C7 C8 C9 . . . . 178.35(12) ? C18 C7 C8 C9 . . . . -0.83(18) ? C7 C8 C9 C10 . . . . 0.13(19) ? C8 C9 C10 C11 . . . . -178.20(12) ? C8 C9 C10 C19 . . . . 0.74(18) ? C19 C10 C11 C12 . . . . 1.71(19) ? C9 C10 C11 C12 . . . . -179.36(12) ? C10 C11 C12 C13 . . . . -0.53(19) ? C11 C12 C13 C14 . . . . -1.1(2) ? C12 C13 C14 C19 . . . . 1.47(19) ? C12 C13 C14 C15 . . . . -178.03(11) ? C13 C14 C15 C16 . . . . 179.82(12) ? C19 C14 C15 C16 . . . . 0.32(18) ? C14 C15 C16 C17 . . . . -0.28(19) ? C5 C4 C17 C18 . . . . -0.61(18) ? C3 C4 C17 C18 . . . . 178.50(10) ? C5 C4 C17 C16 . . . . 178.35(11) ? C3 C4 C17 C16 . . . . -2.55(19) ? C15 C16 C17 C4 . . . . -178.97(12) ? C15 C16 C17 C18 . . . . 0.00(18) ? C6 C7 C18 C19 . . . . -178.58(11) ? C8 C7 C18 C19 . . . . 0.64(17) ? C6 C7 C18 C17 . . . . 1.17(17) ? C8 C7 C18 C17 . . . . -179.62(11) ? C4 C17 C18 C7 . . . . -0.50(18) ? C16 C17 C18 C7 . . . . -179.52(10) ? C4 C17 C18 C19 . . . . 179.24(10) ? C16 C17 C18 C19 . . . . 0.23(18) ? C11 C10 C19 C14 . . . . -1.30(18) ? C9 C10 C19 C14 . . . . 179.74(11) ? C11 C10 C19 C18 . . . . 178.05(11) ? C9 C10 C19 C18 . . . . -0.91(18) ? C13 C14 C19 C10 . . . . -0.27(18) ? C15 C14 C19 C10 . . . . 179.26(11) ? C13 C14 C19 C18 . . . . -179.61(11) ? C15 C14 C19 C18 . . . . -0.09(17) ? C7 C18 C19 C10 . . . . 0.23(18) ? C17 C18 C19 C10 . . . . -179.52(11) ? C7 C18 C19 C14 . . . . 179.57(11) ? C17 C18 C19 C14 . . . . -0.18(18) ?