#------------------------------------------------------------------------------ #$Date: 2020-03-05 08:01:00 +0200 (Thu, 05 Mar 2020) $ #$Revision: 249073 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/74/1557478.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_1557478 loop_ _publ_author_name 'Aitken, R.' 'Bloomfield, Charles' 'McGeachie, Liam' 'Slawin, Alexandra' _publ_section_title ; Diethyl Pyrrole-2,5-Dicarboxylate ; _journal_issue 1 _journal_name_full Molbank _journal_page_first M1117 _journal_paper_doi 10.3390/M1117 _journal_volume 2020 _journal_year 2020 _chemical_formula_moiety 'C10 H13 N O4' _chemical_formula_sum 'C10 H13 N O4' _chemical_formula_weight 211.22 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_date 2014-11-03 _audit_creation_method 'by CrystalStructure 4.1' _cell_angle_alpha 90.0000 _cell_angle_beta 107.410(11) _cell_angle_gamma 90.0000 _cell_formula_units_Z 4 _cell_length_a 15.552(7) _cell_length_b 4.355(2) _cell_length_c 16.234(7) _cell_measurement_reflns_used 729 _cell_measurement_temperature 125 _cell_measurement_theta_max 74.50 _cell_measurement_theta_min 24.30 _cell_volume 1049.1(8) _computing_cell_refinement 'CrystalClear-SM Expert 2.1 b32' _computing_data_collection 'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)' _computing_data_reduction 'CrystalClear-SM Expert 2.1 b32' _computing_molecular_graphics 'CrystalStructure 4.1' _computing_publication_material 'CrystalStructure 4.1 (Rigaku, 2014)' _computing_structure_refinement 'SHELXL2013 (Sheldrick, 2008)' _computing_structure_solution 'SIR2004 (Burla, et al., 2005)' _diffrn_ambient_temperature 125 _diffrn_detector_area_resol_mean 5.814 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Rigaku XtaLAB P200' _diffrn_measurement_method \w _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54187 _diffrn_reflns_av_R_equivalents 0.1069 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 10695 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 67.687 _diffrn_reflns_theta_max 68.161 _diffrn_reflns_theta_min 3.453 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.878 _exptl_absorpt_correction_T_max 0.991 _exptl_absorpt_correction_T_min 0.377 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.337 _exptl_crystal_density_method 'not measured' _exptl_crystal_description platelet _exptl_crystal_F_000 448.00 _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.030 _exptl_crystal_size_min 0.010 _refine_diff_density_max 0.48 _refine_diff_density_min -0.32 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.963 _refine_ls_hydrogen_treatment mixed _refine_ls_number_parameters 142 _refine_ls_number_reflns 1916 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0654 _refine_ls_R_factor_gt 0.0607 _refine_ls_shift/su_max 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1125P)^2^+0.1256P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1456 _refine_ls_wR_factor_ref 0.1519 _reflns_number_gt 1656 _reflns_number_total 1916 _reflns_threshold_expression F^2^>2.0\s(F^2^) _cod_data_source_file cbaa1.cif _cod_data_source_block 1 _cod_database_code 1557478 _shelx_res_file ; shelxl.res created by SHELXL-2014/7 TITL CBAA1 CELL 1.54187 15.55200 4.35500 16.23400 90.00000 107.41000 90.00000 ZERR 4 0.00700 0.00200 0.00700 0.00000 0.01100 0.00000 LATT 1 SYMM .50-X, .50+Y, .50-Z SFAC C H N O UNIT 40 52 4 16 L.S. 20 FMAP 2 PLAN -5 WPDB -2 HTAB BOND $H CONF LIST 4 TEMP -148.0 ACTA SIZE 0.120 0.030 0.010 WGHT 0.112500 0.125600 FVAR 0.68239 O6 4 0.601596 0.018671 -0.002364 11.00000 0.03604 0.03411 = 0.03520 -0.00490 0.01233 -0.00647 O7 4 0.741165 0.175651 0.072937 11.00000 0.03106 0.02925 = 0.03485 -0.00401 0.01299 -0.00043 O9 4 0.362205 0.516866 0.140095 11.00000 0.03282 0.03619 = 0.04362 -0.00228 0.01381 -0.00394 O10 4 0.440705 0.823677 0.248827 11.00000 0.03135 0.03553 = 0.04342 -0.00521 0.01759 -0.00083 N1 3 0.531536 0.378229 0.108954 11.00000 0.02946 0.02422 = 0.03174 0.00168 0.01018 -0.00114 C2 1 0.620603 0.366873 0.113531 11.00000 0.02940 0.02355 = 0.03279 0.00584 0.01164 0.00026 C3 1 0.668097 0.558312 0.179904 11.00000 0.02897 0.02588 = 0.03296 0.00233 0.00970 -0.00011 AFIX 43 H3 2 0.731248 0.594058 0.197588 11.00000 -1.20000 AFIX 0 C4 1 0.605308 0.688644 0.215818 11.00000 0.03426 0.02603 = 0.03230 0.00020 0.01185 -0.00062 AFIX 43 H4 2 0.617787 0.831108 0.262217 11.00000 -1.20000 AFIX 0 C5 1 0.521431 0.571174 0.171080 11.00000 0.03291 0.02382 = 0.03164 0.00359 0.01262 0.00002 C6 1 0.651215 0.169757 0.055310 11.00000 0.03146 0.02334 = 0.03008 0.00513 0.01071 -0.00230 C7 1 0.777734 -0.018639 0.018732 11.00000 0.03991 0.03344 = 0.03751 -0.00466 0.01848 0.00023 AFIX 23 H7A 2 0.757725 0.055120 -0.041711 11.00000 -1.20000 H7B 2 0.756946 -0.232974 0.019970 11.00000 -1.20000 AFIX 0 C8 1 0.878278 -0.002156 0.054129 11.00000 0.04305 0.06345 = 0.04886 -0.01374 0.01809 0.00772 AFIX 137 H8A 2 0.897364 -0.084927 0.112955 11.00000 -1.20000 H8B 2 0.897710 0.212213 0.055057 11.00000 -1.20000 H8C 2 0.905555 -0.122969 0.017540 11.00000 -1.20000 AFIX 0 C9 1 0.432758 0.628750 0.182479 11.00000 0.03397 0.02524 = 0.03456 0.00418 0.01351 -0.00034 C10 1 0.357708 0.904168 0.265918 11.00000 0.03360 0.03549 = 0.04811 0.00133 0.02049 0.00280 AFIX 23 H10A 2 0.322908 0.716840 0.269420 11.00000 -1.20000 H10B 2 0.320406 1.036349 0.219186 11.00000 -1.20000 AFIX 0 C11 1 0.382504 1.072728 0.350251 11.00000 0.04526 0.04986 = 0.04583 0.00002 0.02305 0.00866 AFIX 137 H11A 2 0.327710 1.122497 0.365482 11.00000 -1.20000 H11B 2 0.414233 1.262742 0.345040 11.00000 -1.20000 H11C 2 0.421784 0.943169 0.395377 11.00000 -1.20000 AFIX 0 H1 2 0.488400 0.272167 0.071504 11.00000 0.03957 HKLF 4 REM CBAA1 REM R1 = 0.0607 for 1656 Fo > 4sig(Fo) and 0.0654 for all 1916 data REM 142 parameters refined using 0 restraints END WGHT 0.1005 0.0156 REM Instructions for potential hydrogen bonds EQIV $1 x, y+1, z HTAB C10 O9_$1 EQIV $2 -x+1, -y, -z HTAB N1 O6_$2 REM Highest difference peak 0.485, deepest hole -0.323, 1-sigma level 0.109 Q1 1 0.5590 0.5644 0.2138 11.00000 0.05 0.48 Q2 1 0.7029 0.0668 0.0193 11.00000 0.05 0.47 Q3 1 0.4283 0.4960 0.1205 11.00000 0.05 0.38 Q4 1 0.6622 0.4205 0.1582 11.00000 0.05 0.38 Q5 1 0.5388 0.0073 0.0148 11.00000 0.05 0.36 ; _shelx_hkl_file ; 0 0 1 1.10 0.50 0 0 -1 0.63 0.44 -1 0 0 -2.64 1.17 1 0 -1 4814.95 319.24 -1 0 1 5228.85 413.61 -1 0 -1 2046.81 136.13 -1 0 2 0.22 0.64 1 0 -2 0.06 0.48 0 0 2 86.71 15.20 0 0 -2 74.57 13.12 -2 0 1 0.24 0.77 2 0 -1 0.15 0.58 2 0 0 114.94 21.36 -2 0 0 130.93 22.91 -2 0 2 183.63 13.95 1 0 2 0.31 2.29 -1 0 -2 -0.08 1.73 -1 0 -2 -0.19 0.49 2 0 1 0.16 0.56 2 0 1 0.35 1.56 2 0 1 -0.06 0.69 -1 0 3 275.82 19.56 1 0 -3 239.22 17.03 -3 0 1 847.04 56.95 3 0 -1 875.34 60.97 0 0 3 -0.17 0.78 0 0 -3 -0.11 1.71 -2 0 3 -0.45 0.66 3 0 0 -0.08 0.69 -3 0 0 -0.29 1.02 3 0 -2 -0.21 0.57 -3 0 2 -0.02 0.79 -2 0 -2 4044.99 269.57 2 0 2 3472.47 230.09 2 0 2 3424.27 227.48 2 0 2 3911.68 262.04 -1 0 -3 8049.84 640.37 0 -1 0 1.03 1.60 -3 0 3 159.43 12.30 0 -1 1 193.68 14.03 0 1 1 96.49 17.64 1 1 0 968.84 72.92 -1 -1 0 1038.41 71.28 -1 -1 0 962.75 69.91 1 1 0 1038.75 71.87 1 1 -1 3907.70 259.10 -1 -1 1 4402.01 293.48 -2 0 4 900.50 61.12 1 1 1 4.98 1.19 1 -1 1 10.26 2.36 -1 -1 -1 4.68 0.90 -1 1 -1 9.51 1.44 -4 0 1 -0.12 0.86 4 0 -1 0.20 0.51 4 0 -2 290.60 20.82 -4 0 2 251.99 17.57 1 1 -2 2211.53 157.12 1 1 -2 2148.52 142.43 0 1 2 157.16 12.29 -2 -1 1 4488.21 298.38 2 1 -1 3948.33 261.53 2 1 0 989.83 72.10 -2 -1 0 831.00 56.31 2 1 0 817.36 54.80 2 0 3 0.84 0.72 2 0 3 -0.29 2.38 -4 0 0 3220.47 213.85 4 0 0 2851.93 189.12 3 0 2 0.53 0.55 3 0 2 0.31 2.11 3 0 2 -0.18 0.64 -3 0 4 -0.16 0.72 -2 1 2 391.62 28.65 -2 -1 2 327.26 22.30 2 1 -2 384.27 32.17 -4 0 3 0.34 0.71 1 1 2 259.32 19.56 -1 1 -2 398.30 27.21 -2 1 -1 56.69 10.55 2 1 1 40.30 7.20 -2 -1 -1 32.49 6.05 1 0 4 0.70 0.72 1 1 -3 3811.52 257.33 -1 -1 3 3345.13 221.56 4 0 1 -0.09 1.41 4 0 1 -0.00 0.66 4 0 1 0.28 0.53 -3 -1 1 43.67 7.76 -3 1 1 48.17 9.09 -3 -1 1 46.16 8.18 3 1 -1 59.35 11.24 0 -1 315325.70 1211.39 0 1 312893.83 1021.27 2 1 -3 65.57 12.97 -2 -1 3 67.19 11.75 -2 1 3 51.04 9.98 3 1 0 2.80 0.61 -3 -1 0 -0.09 0.46 -3 1 0 0.22 1.11 -3 -1 2 151.89 11.41 -3 -1 2 147.85 12.35 -3 1 2 129.64 22.96 3 1 -2 176.99 13.20 -1 0 5 2713.05 180.60 -2 0 5 -0.19 0.79 -4 0 4 -0.18 0.73 2 -1 2 7.81 1.86 2 1 2 7.66 1.70 -2 -1 -2 5.27 0.81 -2 1 -2 9.35 1.71 3 0 3 101.10 19.10 3 0 3 100.37 17.65 1 1 3 2900.98 193.59 1 -1 3 3013.47 199.70 5 0 -2 -0.12 0.45 -5 0 2 -0.23 0.88 5 0 -1 6.07 0.83 -5 0 1 7.95 1.09 3 1 1 12.45 2.45 -3 -1 -1 9.79 1.47 -3 1 -1 14.64 3.39 2 0 4 43.37 8.85 2 0 4 48.90 8.81 -3 0 5 6.81 1.43 3 1 -3 9.38 1.51 -3 -1 3 7.86 0.99 -3 1 3 7.25 1.95 4 0 2 115.73 20.35 4 0 2 163.33 13.98 -5 0 3 -0.07 0.76 -5 0 0 -0.23 0.69 5 0 0 -0.14 1.38 5 0 0 -0.02 0.51 -1 -1 4 5279.53 417.71 -2 -1 4 22.87 4.43 -2 1 4 16.05 3.76 4 1 -1 10.93 2.20 -4 1 1 9.55 1.60 -4 -1 1 7.44 1.27 0 -1 4 3535.40 234.06 0 1 4 2913.42 193.78 -4 1 2 782.83 53.20 4 1 -2 933.74 63.20 -4 -1 2 761.14 51.15 -4 -1 2 648.24 43.86 1 0 5 470.20 32.13 2 -1 3 0.17 0.48 2 1 3 -0.39 2.39 2 1 3 0.78 0.77 -4 0 5 -0.18 0.74 -4 1 0 143.33 25.18 -3 -1 -2 11.87 1.91 3 1 2 26.29 5.65 3 -1 2 15.62 3.40 -3 1 -2 23.91 4.60 3 1 2 19.13 3.55 -5 0 4 0.12 0.70 -3 -1 4 463.76 32.24 -3 1 4 379.07 27.06 5 0 1 61.85 11.39 5 0 1 36.43 6.55 5 0 1 23.05 4.86 -4 1 3 2190.33 146.60 4 1 -3 2971.70 197.40 -4 -1 3 2120.42 141.37 1 1 4 522.80 36.79 1 -1 4 430.77 29.22 -2 0 6 19.06 3.78 3 0 4 -0.74 1.93 3 0 4 0.38 0.60 -1 0 6 0.20 0.84 -4 1 -1 66.59 11.74 4 0 3 -0.01 0.56 4 0 3 0.79 2.30 -3 0 6 -0.61 0.79 2 0 5 -0.20 0.62 -1 -1 5 117.14 20.39 -1 1 5 130.92 23.10 -6 0 2 85.50 15.09 -2 -1 5 193.42 13.85 -4 -1 4 1.31 0.53 -4 1 4 2.30 1.08 6 0 -1 -0.02 0.40 -6 0 1 0.24 0.67 -5 0 5 2154.95 144.11 -6 0 3 -0.20 0.68 3 1 3 256.55 18.95 3 -1 3 224.41 18.03 3 1 3 255.01 17.82 5 0 2 0.24 0.47 5 0 2 -1.10 1.45 5 1 -2 738.97 50.29 -5 1 2 647.73 44.06 -5 -1 2 538.84 36.60 0 -1 5 191.10 13.12 0 1 5 168.37 12.88 -5 1 1 26.72 5.13 2 1 4 8.96 1.60 -3 1 5 11.60 1.88 -3 -1 5 13.92 3.03 -4 0 6 1224.28 82.72 -4 1 -2 7.62 1.10 4 -1 2 6.90 1.28 4 1 2 9.53 2.95 6 0 0 282.92 19.84 6 0 0 401.06 27.39 -6 0 0 347.74 23.79 -5 1 3 1.93 1.03 5 1 -3 3.13 1.26 -5 -1 3 1.05 0.47 -5 1 0 340.15 23.41 -6 0 4 179.42 12.70 1 0 6 -0.19 0.74 1 1 5 1481.32 99.66 1 -1 5 1440.98 96.34 -4 -1 5 136.54 23.97 -4 1 5 154.49 12.07 -5 -1 4 260.45 17.83 -5 1 4 262.72 19.08 4 0 4 32.80 5.97 4 0 4 39.76 8.11 6 0 1 1.04 1.28 6 0 1 0.02 0.39 -5 1 -1 198.25 13.79 5 -1 1 230.50 16.77 5 1 1 214.81 17.28 3 0 5 8.48 1.06 -5 0 6 0.50 0.74 -2 0 7 0.17 0.74 -6 0 5 -0.09 0.75 -2 -1 6 22.50 4.26 5 0 3 749.77 51.21 -3 0 7 53.39 9.43 -1 0 7 841.43 57.22 3 1 4 33.67 6.07 3 1 4 41.96 8.02 3 -1 4 17.96 3.37 1 1 -6 21.45 5.05 -1 1 6 44.56 8.35 -1 -1 6 35.56 6.48 4 1 3 296.74 22.30 4 -1 3 192.86 15.71 4 1 3 211.56 14.64 -3 1 6 16.33 3.07 -3 -1 6 14.69 2.92 2 0 6 3.94 0.79 2 1 5 342.12 23.54 -6 1 2 197.83 14.32 6 1 -2 211.03 15.20 -7 0 2 0.23 0.75 0 1 -6 48.82 9.72 0 -1 6 67.75 11.93 0 1 6 57.89 10.18 -4 0 7 0.17 0.76 -6 1 1 994.77 66.69 -7 0 3 0.65 0.73 -5 -1 5 363.56 25.33 -5 1 5 382.93 26.64 6 1 -3 21.00 4.04 -6 1 3 13.19 2.66 -7 0 1 79.74 13.96 7 0 -1 121.17 21.22 5 -1 2 41.60 7.83 5 1 2 54.50 10.29 -5 1 -2 61.68 10.87 0 2 0 1229.27 82.44 6 0 2 604.65 42.23 6 0 2 409.53 28.52 -4 1 6 0.39 0.78 -4 -1 6 0.23 0.65 0 2 1 72.73 13.21 0 2 -1 101.56 17.65 1 2 0 256.82 18.72 -1 2 0 378.07 25.73 -6 1 0 194.27 13.78 -7 0 4 -0.22 0.70 1 2 -1 17.59 3.41 -1 2 1 23.40 4.56 -6 0 6 62.36 11.12 -6 -1 4 228.46 15.70 -6 1 4 274.97 19.20 6 1 -4 356.63 24.40 -1 2 -1 399.71 27.14 1 2 1 254.46 18.65 7 0 0 -0.19 0.29 7 0 0 -0.96 1.34 1 1 6 94.13 16.40 1 -1 6 84.09 14.90 -5 0 7 636.62 43.00 -1 2 2 11.94 1.93 1 2 -2 15.69 2.87 1 0 7 85.52 14.92 0 2 2 281.71 21.13 2 2 -1 199.56 14.68 4 0 5 -0.94 1.61 4 0 5 0.37 0.52 2 2 0 7.02 0.84 5 0 4 -0.14 0.44 5 0 4 -0.87 1.93 4 -1 4 6.91 0.89 4 1 4 6.10 1.73 4 1 4 6.00 0.83 4 -1 4 4.39 1.39 -2 2 2 14.31 3.11 -7 0 5 2527.69 167.92 6 -1 1 486.08 33.64 6 1 1 543.76 38.06 -6 1 -1 480.49 32.39 3 1 5 8.31 0.90 3 -1 5 8.69 0.92 -1 2 -2 2.49 0.85 1 2 2 1.88 0.77 3 0 6 0.14 0.62 -5 1 6 214.49 15.16 -5 -1 6 205.40 14.50 2 2 1 23.22 4.23 -2 -1 7 65.89 11.73 -6 -1 5 0.09 0.46 -6 1 5 0.34 0.75 5 -1 3 112.59 20.52 5 -1 3 56.91 10.63 5 1 3 127.12 23.01 -3 1 7 824.54 55.15 -3 -1 7 885.38 59.87 -2 0 8 5.73 0.89 -1 -1 7 1.67 0.71 -1 1 7 0.18 0.88 -3 0 8 0.46 0.62 -1 -2 3 261.80 17.74 -1 2 3 231.13 18.35 6 0 3 0.79 1.79 3 2 -1 1.48 0.55 3 2 -1 1.68 1.38 0 2 3 45.53 8.59 0 2 -3 82.93 14.37 -2 -2 3 560.86 37.44 -2 2 3 471.62 34.00 3 2 0 95.92 16.65 3 2 0 146.06 15.41 -3 2 0 124.66 22.20 2 1 6 820.36 54.84 3 2 -2 22.41 5.57 -3 -2 2 20.61 3.68 -7 1 2 572.16 38.74 -4 0 8 573.67 38.61 2 2 2 448.92 30.71 -4 1 7 607.86 40.83 -4 -1 7 666.00 45.44 0 -1 7 94.89 16.55 0 1 7 107.77 18.68 7 1 -3 2.01 1.00 -7 1 3 2.28 0.89 -6 0 7 -0.36 0.73 2 0 7 -0.08 0.54 1 2 3 38.83 7.12 -7 1 1 291.77 20.09 -7 0 6 0.06 0.71 -3 2 -1 26.52 5.45 3 2 1 20.75 3.79 6 -1 2 97.89 17.43 6 1 2 157.78 13.22 -6 1 -2 121.13 21.05 8 0 -2 2204.16 146.73 -8 0 3 -0.19 0.70 -3 -2 3 96.24 16.73 0 0 8 141.90 24.62 -7 1 4 327.43 22.48 -1 2 4 1307.03 87.53 -1 -2 4 1756.39 116.39 -6 -1 6 203.29 14.29 -6 1 6 274.01 19.04 8 0 -1 -0.09 1.12 -8 0 4 148.47 13.04 -2 2 4 420.25 29.21 -2 -2 4 464.93 31.27 7 -1 0 112.10 19.61 7 1 0 129.10 22.87 -7 1 0 111.81 19.38 7 0 2 0.03 0.37 7 0 2 0.69 1.57 -5 0 8 0.86 0.74 4 2 -1 131.24 24.35 -4 2 1 170.29 13.80 0 2 4 28.99 5.41 0 -2 4 33.48 5.90 -5 -1 7 87.84 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5.61 -9 0 -4 1.54 4.34 -9 0 -4 -0.08 0.82 9 0 4 -0.29 1.40 -9 1 -3 1.89 5.37 9 -1 3 0.62 0.55 9 1 3 1.35 1.25 9 1 3 1.19 0.53 9 1 3 -2.35 1.82 -9 1 -3 1.90 0.98 9 1 3 0.60 0.63 9 1 3 0.44 0.58 9 -1 3 0.30 0.57 10 1 -7 68.61 8.29 -10 1 7 78.68 10.09 10 -1 -7 52.83 9.72 10 1 -7 80.85 13.09 10 1 -7 77.30 8.93 -10 1 7 62.79 7.41 -10 -1 7 66.41 8.43 -10 1 7 73.82 8.42 -10 -1 7 66.38 8.67 -3 3 3 5.91 1.20 3 3 -3 5.30 1.06 -3 3 3 3.54 1.11 3 3 -3 3.69 1.28 3 3 -3 3.81 0.91 -3 3 3 4.66 1.12 -3 3 3 6.19 1.46 -3 3 3 5.98 1.34 3 3 -3 4.43 0.97 -3 3 3 3.67 1.52 3 3 -3 5.16 2.05 -1 2 9 -2.74 4.36 1 2 -9 4.01 1.08 -1 2 9 3.08 0.98 -1 2 9 3.78 1.47 -1 2 9 5.13 1.09 1 2 -9 3.59 0.94 -1 2 9 3.79 0.81 -1 -2 9 4.26 0.82 1 2 -9 3.58 1.95 6 1 7 84.50 9.59 6 1 7 81.57 9.26 -6 1 -7 106.40 15.67 6 1 7 79.38 9.12 6 1 7 102.17 14.26 -6 -1 -7 96.63 12.19 -6 1 -7 77.22 9.45 6 -1 7 67.37 7.81 -1 1 11 28.97 7.09 1 1 -11 32.96 3.98 -1 -1 11 39.15 4.57 -1 1 11 32.75 4.01 1 1 -11 42.65 5.84 1 -1 -11 27.02 3.56 -1 1 11 26.19 3.16 -1 1 11 39.64 5.75 1 1 -11 36.01 4.42 7 1 6 1.64 2.40 7 1 6 0.32 0.57 7 -1 6 -0.40 0.42 7 -1 6 -0.18 0.99 7 1 6 0.60 0.67 -7 1 -6 1.26 4.49 7 1 6 0.84 0.63 -7 1 -6 -0.27 0.97 7 -1 6 -0.23 0.62 -1 3 4 103.72 11.90 -1 3 4 90.35 10.46 1 3 -4 100.73 11.35 1 3 -4 117.75 13.46 -1 -3 4 105.98 11.98 1 3 -4 162.96 20.42 1 3 -4 129.44 15.32 -1 3 4 109.52 13.55 -3 0 -10 -0.32 0.85 3 0 10 -0.50 0.67 3 0 10 -0.46 0.51 3 0 10 -1.98 4.19 -3 0 -10 -1.18 1.47 3 0 10 0.58 0.79 10 1 1 187.50 22.40 10 1 1 140.00 16.61 -10 1 -1 160.70 18.35 -10 1 -1 150.77 24.18 10 1 1 130.95 14.91 10 1 1 182.86 20.61 10 -1 1 184.67 20.68 5 1 8 29.35 5.81 5 -1 8 16.37 2.20 5 1 8 19.32 2.57 -5 1 -8 15.04 3.95 5 -1 8 23.65 2.92 5 1 8 24.56 3.22 -5 -1 -8 17.85 2.85 -5 1 -8 24.97 3.83 -2 2 -8 24.60 4.67 2 -2 8 23.45 3.07 -2 2 -8 24.94 4.41 -2 -2 -8 23.04 4.21 2 2 8 23.48 3.11 2 2 8 22.24 2.91 2 2 8 30.32 3.86 2 2 8 25.97 3.39 2 2 8 25.74 3.59 -2 2 -8 26.42 3.89 2 2 8 30.45 8.86 1 0 11 63.82 7.32 -1 0 -11 76.26 8.99 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2 -3 3 3.66 0.82 -2 3 -3 8.99 1.38 2 3 3 4.94 1.47 -2 3 -3 6.12 0.98 2 3 3 6.16 1.19 -2 3 -3 5.93 0.85 -9 2 3 1.43 0.63 -9 2 3 2.14 0.84 -9 2 3 1.62 0.73 9 2 -3 0.75 0.80 -9 2 3 1.07 0.54 9 2 -3 -2.90 3.90 9 2 -3 1.17 1.44 -9 2 3 -1.32 3.92 9 2 -3 1.09 0.69 9 2 -3 -0.63 1.44 -4 3 0 33.34 4.69 -4 3 0 44.65 5.80 4 3 0 37.47 4.67 4 3 0 46.10 5.48 -4 3 0 51.94 7.74 4 3 0 48.03 6.74 4 3 0 37.92 4.57 4 3 0 43.39 6.07 4 3 0 45.01 5.85 -9 -1 9 8.93 2.35 9 1 -9 7.25 1.32 -9 1 9 8.39 1.30 9 1 -9 7.13 4.26 -9 1 9 9.39 1.82 -9 1 9 8.05 1.58 9 -1 -9 5.78 1.85 -9 1 9 4.89 1.00 -3 0 12 -0.07 1.36 3 0 -12 0.61 0.64 -3 0 12 -0.45 0.52 3 0 -12 0.54 0.94 3 3 2 27.79 3.78 3 3 2 31.18 4.70 -3 3 -2 43.67 5.22 3 3 2 29.40 4.24 3 3 2 25.35 3.14 -3 3 -2 34.32 4.14 3 3 2 28.36 3.81 -3 3 -2 36.20 4.58 -3 3 -2 36.24 4.30 4 0 -12 153.79 17.38 4 0 -12 119.58 14.45 -4 0 12 132.38 15.00 0 2 9 266.72 29.76 0 2 -9 245.42 27.88 0 -2 9 228.58 25.58 0 2 -9 254.12 30.25 0 2 9 213.67 23.86 0 2 9 280.25 36.11 0 2 9 261.25 29.25 0 2 9 271.29 31.04 0 2 -9 221.11 25.70 0 2 9 216.21 24.26 9 2 -2 19.87 2.91 9 2 -2 16.19 3.43 -9 2 2 17.68 2.22 9 2 -2 10.43 2.51 -9 2 2 13.61 1.91 -9 2 2 20.16 2.51 -9 2 2 18.47 2.61 -9 2 2 20.79 6.21 9 2 -2 17.21 4.60 -9 2 2 17.43 2.32 9 2 -2 18.79 2.44 -6 1 11 94.41 11.12 6 1 -11 96.69 11.86 6 1 -11 130.81 14.92 -6 -1 11 96.12 11.00 -6 1 11 116.69 13.26 6 1 -11 93.82 10.99 6 1 -11 97.85 11.49 6 1 -11 108.64 13.56 -6 1 11 87.38 11.05 -11 0 0 2.16 3.90 11 0 0 -1.71 2.47 11 0 0 0.14 1.37 9 0 -10 -1.71 2.25 -9 0 10 -0.30 0.71 -9 0 10 -0.60 1.82 -9 0 10 -1.43 1.03 -3 3 4 0.89 0.78 -3 3 4 2.07 0.83 3 3 -4 2.48 0.68 -3 3 4 2.33 1.18 3 3 -4 1.73 0.87 3 3 -4 1.10 1.27 -3 3 4 1.60 0.71 -3 3 4 2.06 0.91 -3 3 4 2.32 0.99 3 3 -4 2.51 1.11 8 1 5 1.84 0.69 -8 1 -5 1.81 1.20 8 -1 5 1.50 1.15 8 -1 5 1.05 0.47 8 -1 5 1.38 0.50 8 1 5 2.24 1.11 -8 1 -5 0.99 4.01 8 1 5 1.84 0.60 8 1 5 2.80 1.66 8 1 5 2.34 0.73 8 1 5 1.45 1.76 -8 -1 -5 1.33 0.98 9 2 -4 10.57 2.34 -9 2 4 11.53 1.58 -9 2 4 7.87 4.20 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22.28 3.80 11 1 -4 20.61 2.98 -11 1 4 18.34 2.84 -11 -1 4 13.40 2.55 -11 1 4 29.10 3.50 11 1 -4 20.97 5.99 -11 1 4 20.28 4.84 11 1 -4 26.14 3.57 11 -1 -4 16.83 2.18 -7 2 8 3.02 1.18 7 2 -8 1.53 0.77 7 2 -8 1.66 5.22 7 2 -8 2.03 1.04 7 2 -8 1.58 0.66 -7 2 8 1.57 0.59 -7 2 8 0.46 0.83 -7 2 8 1.73 0.73 7 2 -8 2.36 1.28 -7 2 8 2.75 1.71 -7 2 8 0.98 1.13 -6 0 -8 70.63 10.20 6 0 8 91.16 10.33 6 0 8 68.88 9.42 -6 0 -8 96.06 11.45 2 0 -12 5.63 1.03 -2 0 12 3.70 1.63 2 0 -12 5.35 1.96 1 3 4 8.12 1.43 -1 3 -4 12.94 1.70 1 3 4 9.16 1.74 1 3 4 6.23 1.18 1 3 4 9.64 1.53 1 -3 4 8.35 1.18 -1 3 -4 17.81 3.03 1 3 4 6.80 3.37 -1 3 -4 10.65 1.39 1 3 4 7.53 1.64 -1 3 -4 10.81 1.43 6 2 5 3.04 0.70 6 2 5 6.41 4.74 6 2 5 3.04 1.58 6 2 5 1.65 0.88 6 2 5 4.90 0.98 6 2 5 3.28 0.90 -6 2 -5 2.83 0.93 -6 2 -5 5.09 4.30 6 -2 5 2.79 0.69 -4 1 -9 78.41 9.67 4 1 9 70.73 12.11 4 -1 9 55.74 6.44 -4 1 -9 77.49 10.69 -4 -1 -9 43.01 5.59 4 -1 9 43.38 5.20 4 1 9 46.28 6.41 4 1 9 56.52 6.49 0 1 -11 9.27 1.96 0 1 11 8.90 1.34 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3 -3 32.59 4.21 -3 3 -3 41.68 5.41 -3 3 -3 39.69 4.96 3 3 3 31.77 4.17 3 3 3 37.57 5.13 3 -3 3 29.72 3.85 3 3 3 24.62 6.96 -1 2 -9 4.33 1.48 1 2 9 3.98 0.94 -1 2 -9 4.53 1.70 1 2 9 6.92 5.63 -1 2 -9 2.99 0.90 1 -2 9 4.50 0.81 1 2 9 4.06 0.96 1 2 9 3.60 1.14 1 2 9 3.47 1.49 -1 -2 -9 2.41 1.07 1 2 9 3.17 1.03 1 2 9 3.49 0.89 11 1 -1 5.94 1.29 -11 1 1 6.87 4.32 11 1 -1 7.04 1.11 11 1 -1 8.70 2.01 11 1 -1 10.31 3.99 11 -1 -1 8.16 1.58 -11 1 1 7.85 1.54 5 3 -2 217.38 28.65 -5 3 2 236.48 29.25 5 3 -2 175.65 21.60 -5 3 2 152.06 19.11 5 3 -2 191.14 23.40 -5 3 2 168.32 21.53 -5 3 2 155.12 19.65 0 3 5 159.29 19.67 0 3 5 194.04 24.29 0 3 5 184.02 23.03 0 3 5 177.14 21.72 0 3 -5 200.95 24.41 0 3 5 166.31 20.49 0 3 -5 262.21 33.76 0 3 -5 233.27 28.58 0 -3 5 201.45 24.58 9 2 0 9.98 1.72 9 2 0 12.56 1.96 9 2 0 13.06 2.31 -9 2 0 13.95 2.08 9 2 0 4.58 2.00 9 2 0 10.60 3.08 -9 2 0 14.98 2.48 9 2 0 9.47 2.40 -9 2 0 12.51 1.83 -7 1 11 9.83 1.77 7 -1 -11 14.47 2.78 7 1 -11 9.70 1.55 -7 1 11 9.17 1.88 7 1 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12.19 2.23 -4 2 13 12.16 1.42 4 2 -13 12.43 1.56 4 2 -13 13.91 2.61 4 2 -13 12.21 1.41 6 -2 9 29.52 2.54 6 2 9 33.42 3.57 6 2 9 39.23 3.04 6 2 9 37.06 3.63 -6 -2 -9 48.24 4.43 -6 2 -9 28.38 2.44 -6 2 -9 30.03 3.68 6 2 9 35.21 7.41 6 2 9 34.74 2.89 13 -1 -9 3.36 5.26 -13 -1 9 16.43 2.45 -13 1 9 16.87 1.67 13 1 -9 21.66 6.01 -13 -1 9 14.27 2.70 -13 1 9 14.27 1.93 13 1 -9 16.17 1.85 3 3 -10 15.85 2.71 -3 3 10 14.64 1.45 -3 3 10 16.54 2.09 -3 3 10 17.14 1.65 3 2 -13 1.31 0.75 3 2 -13 2.44 1.54 3 2 -13 0.75 0.71 3 2 -13 2.09 0.86 1 4 1 5.48 1.25 -1 4 -1 6.34 1.12 1 4 1 7.92 1.53 -1 4 -1 5.96 1.04 1 4 1 5.70 1.05 -1 4 -1 7.19 1.04 -1 4 -1 6.15 1.00 1 4 1 6.46 0.78 5 0 -15 146.23 10.55 5 0 -15 156.90 11.85 -5 0 15 122.74 9.62 -9 0 14 0.83 1.01 9 0 -14 -3.33 2.35 2 3 -10 -0.02 1.77 2 3 -10 0.54 0.67 2 3 -10 0.90 1.10 2 3 -10 0.92 0.65 14 0 -1 -0.33 1.49 14 0 -1 -0.59 0.57 -1 0 -14 0.08 0.75 1 0 14 -0.52 1.39 -1 0 -14 -1.15 1.29 1 0 14 -0.54 0.60 -13 1 -1 1.87 6.19 -13 -1 -1 0.63 1.36 13 -1 1 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4.92 2 4 0 50.48 4.42 -14 1 4 3.44 1.18 14 1 -4 4.61 1.18 14 1 -4 0.73 4.20 14 1 -4 2.50 0.76 14 -1 -4 3.52 0.73 14 1 -5 23.38 2.86 14 -1 -5 30.63 2.71 -14 1 5 32.19 3.04 -14 1 5 35.40 8.80 14 1 -5 24.41 2.27 12 2 0 38.61 3.16 12 2 0 34.58 3.72 12 2 0 32.82 5.20 -12 2 0 40.53 3.85 12 -2 0 40.23 3.15 8 3 3 -0.58 4.83 -8 3 -3 0.52 0.65 -8 3 -3 -2.49 3.77 -8 3 -3 -0.38 1.03 8 3 3 0.44 1.16 8 3 3 0.66 0.84 -14 0 8 8.94 1.70 14 0 -8 0.36 5.05 -14 0 8 8.38 3.25 -8 3 8 123.86 8.69 8 3 -8 113.20 9.86 -8 3 8 117.32 8.40 -8 3 8 123.41 8.54 2 2 -13 19.98 2.13 2 2 -13 23.75 2.19 2 2 -13 21.87 2.08 2 2 -13 29.40 4.82 6 0 -15 -0.21 0.98 6 0 -15 -0.92 1.67 -6 0 15 -0.13 1.02 12 -1 -11 14.37 5.84 -12 1 11 9.63 2.78 -12 1 11 10.14 1.46 12 1 -11 6.15 1.84 -12 -1 11 10.48 2.28 -12 -1 11 13.87 2.23 -12 1 11 10.86 1.19 -2 4 2 58.57 5.22 -2 4 2 48.85 4.74 -2 4 2 63.23 5.53 2 4 -2 54.54 5.62 2 4 -2 43.08 3.23 2 4 -2 37.20 5.07 2 4 -2 43.07 3.75 2 4 -2 55.90 5.71 -8 1 -9 208.84 17.43 8 -1 9 154.51 10.71 8 1 9 142.05 9.93 8 1 9 160.79 11.23 8 -1 9 151.73 10.50 8 1 9 176.63 17.57 -8 1 -9 146.66 11.37 8 1 9 150.96 10.35 8 1 -14 11.66 3.58 -8 1 14 10.36 1.96 8 1 -14 6.44 1.84 -8 1 14 6.66 1.09 -8 1 14 8.54 1.68 8 -1 -14 6.47 1.62 9 2 6 2.05 1.59 -9 2 -6 1.66 0.75 -9 -2 -6 3.28 1.29 9 2 6 2.92 0.81 9 2 6 0.85 5.00 9 -2 6 2.77 0.70 9 2 6 4.11 1.05 0 1 14 11.80 1.31 0 1 -14 11.05 1.50 0 1 14 8.46 3.66 0 1 -14 9.82 2.10 0 1 14 8.92 2.13 0 -1 -14 8.85 1.45 -1 3 10 864.06 56.84 -1 3 10 892.45 58.75 1 3 -10 685.78 45.50 1 3 -10 836.38 55.30 1 3 -10 993.26 117.41 -1 3 10 915.21 107.01 -5 0 -12 0.11 1.14 -5 0 -12 1.54 1.18 5 0 12 0.48 0.74 5 0 12 0.33 1.24 9 3 1 41.27 3.41 -9 3 -1 46.87 3.87 9 3 1 37.22 3.11 9 3 1 39.09 3.79 -9 3 -1 42.90 3.99 9 3 1 38.81 3.41 -1 4 -2 7.40 0.98 1 4 2 5.63 1.41 1 4 2 5.33 1.23 -1 4 -2 4.85 1.15 1 4 2 5.42 0.78 -1 4 -2 7.65 0.97 -1 4 -2 5.67 1.05 7 3 -9 55.92 6.55 -7 3 9 56.27 4.67 -7 3 9 54.83 4.04 -7 3 9 52.36 3.91 7 3 -9 63.92 5.40 7 3 -9 50.71 4.38 14 -1 -3 2.87 0.69 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24.62 7.07 9 1 8 14.27 1.33 9 1 8 16.48 1.80 6 2 -13 1.68 0.92 6 2 -13 1.42 1.03 6 2 -13 2.49 0.88 6 2 -13 3.34 1.73 6 2 -13 -0.73 6.28 -6 2 13 3.16 1.41 -2 3 -9 58.65 4.66 -2 3 -9 51.08 5.81 2 3 9 57.98 4.37 -2 3 -9 50.04 6.72 2 3 9 54.91 4.15 2 3 9 67.78 5.37 2 3 9 62.16 9.17 2 0 -15 0.18 0.83 2 0 -15 -0.41 1.31 1 4 -3 0.80 0.50 1 4 -3 0.68 0.90 -1 4 3 1.21 0.81 1 4 -3 1.07 0.83 -1 4 3 1.12 0.92 -1 4 3 2.66 0.75 1 4 -3 0.29 1.57 1 4 -3 0.72 0.50 1 4 -3 1.05 0.82 1 4 -3 1.70 0.65 -12 0 12 280.73 21.43 12 0 -12 413.84 37.25 -3 4 1 0.02 0.57 3 4 -1 0.94 0.68 3 4 -1 0.89 1.14 -3 4 1 0.94 0.52 -3 4 1 0.80 0.90 3 4 -1 -0.05 1.06 -3 4 1 -0.02 0.69 3 4 -1 -0.42 1.39 0 4 -3 32.23 3.00 0 4 -3 34.77 2.94 0 4 3 40.11 3.11 0 4 3 35.86 4.01 0 4 -3 37.71 4.05 0 4 3 31.28 2.89 0 4 -3 44.10 3.58 11 0 -13 308.36 26.26 -11 0 13 253.30 18.01 -11 0 13 219.56 18.49 -12 -2 8 94.11 8.21 -12 2 8 101.81 11.73 -12 2 8 118.52 8.35 -12 2 8 91.51 6.90 12 2 -8 84.86 11.47 6 3 6 3.66 1.38 6 3 6 1.20 0.76 -6 3 -6 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104.21 8.08 -1 2 13 160.83 13.61 1 2 -13 116.31 8.43 -14 1 2 124.73 15.23 14 1 -2 130.26 16.70 -14 1 2 101.86 16.69 14 1 -2 99.59 12.27 14 1 -2 112.56 13.40 14 -1 -2 127.26 15.22 7 0 -15 4.52 1.09 -7 0 15 4.18 1.22 -10 3 3 25.29 3.72 -10 3 3 22.73 3.08 -10 3 3 19.02 2.68 10 3 -3 20.67 2.78 10 3 -3 13.18 2.05 10 3 -3 18.20 2.61 10 3 -3 12.53 2.68 10 3 -3 23.75 4.10 2 4 2 108.69 7.46 -2 4 -2 121.00 8.45 -2 4 -2 142.53 17.02 2 4 2 102.83 13.02 2 4 2 109.46 13.36 -2 4 -2 129.10 15.28 2 4 2 98.46 7.38 -14 0 0 6.21 5.81 11 2 -10 12.05 2.68 -11 2 10 13.18 1.87 -11 2 10 9.47 1.75 -11 -2 10 14.89 2.42 -11 2 10 15.22 3.50 11 2 -10 11.30 2.03 11 2 -10 9.27 5.55 -10 3 4 0.84 1.30 -10 3 4 1.86 0.75 -10 3 4 7.89 6.45 10 3 -4 1.66 0.92 10 3 -4 1.08 1.45 10 3 -4 1.05 2.12 -10 3 4 1.30 0.57 0 3 -10 146.28 17.67 0 3 10 118.81 14.26 0 3 10 135.45 16.13 0 3 -10 101.70 12.46 0 3 -10 118.86 18.46 0 3 -10 127.92 16.22 0 3 10 150.94 17.96 -2 2 -12 10.01 2.71 -2 2 -12 13.13 2.31 -2 2 -12 12.55 1.94 2 -2 12 6.02 1.44 -2 -2 -12 11.25 2.03 2 2 12 18.30 5.17 2 2 12 12.38 1.81 -14 -1 7 52.93 7.92 -14 1 7 62.92 8.08 14 -1 -7 51.27 6.39 -14 -1 7 60.03 8.28 6 1 11 23.02 6.61 6 -1 11 13.45 1.92 -6 1 -11 15.35 2.72 6 -1 11 17.05 2.38 -6 -1 -11 16.43 2.63 -6 1 -11 15.04 2.94 7 3 5 83.38 10.14 7 3 5 86.40 10.56 -7 3 -5 86.59 11.51 7 3 5 77.88 14.00 7 3 5 88.61 10.69 7 3 5 92.02 11.15 10 3 -2 -0.72 0.89 10 3 -2 1.22 1.52 10 3 -2 1.68 1.12 -10 3 2 6.51 6.07 -10 3 2 0.21 1.09 -10 3 2 0.88 0.64 10 3 -2 0.46 1.53 10 3 -2 1.49 0.98 10 1 7 96.26 11.53 -10 -1 -7 82.76 11.26 10 1 7 115.54 16.22 10 -1 7 67.82 9.57 10 1 7 90.72 10.96 10 1 7 78.29 9.41 10 -1 7 72.58 8.88 -10 1 -7 63.71 8.49 10 -1 7 68.17 8.43 -10 1 -7 80.64 12.97 10 -1 7 104.59 12.62 1 4 3 130.43 15.46 -1 4 -3 115.13 13.87 1 4 3 123.25 14.84 -1 4 -3 155.71 19.19 1 4 3 136.28 16.81 1 4 3 116.95 14.17 -1 4 -3 150.26 17.76 -1 4 -3 163.95 19.49 3 4 1 5.52 1.01 -3 4 -1 6.47 1.01 -3 4 -1 5.93 1.02 3 4 1 5.43 1.40 -3 4 -1 5.00 1.18 3 4 1 6.53 1.37 3 4 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264.73 32.10 14 0 -9 -8.46 5.91 -14 0 9 2.24 2.69 12 2 1 31.27 3.99 12 -2 1 29.57 3.75 12 2 1 26.44 3.80 -12 2 -1 27.10 3.68 12 2 1 21.24 5.55 7 2 -13 5.05 6.78 7 2 -13 6.40 1.38 -7 2 13 8.90 1.65 7 -2 -13 7.25 2.20 7 2 -13 7.14 2.51 7 2 -13 6.36 1.45 -4 -2 -11 79.95 9.91 -4 2 -11 49.14 6.28 4 2 11 51.69 7.07 -4 2 -11 61.72 8.90 4 2 11 66.24 12.96 -10 3 5 75.62 9.09 10 3 -5 87.40 12.94 -10 3 5 89.23 10.80 10 3 -5 51.75 7.81 -10 3 5 95.27 11.53 10 3 -5 102.20 12.36 -10 3 5 79.36 9.97 1 0 -15 4.17 1.27 -1 0 15 6.63 1.93 1 0 -15 4.97 0.97 -1 4 4 21.80 2.81 -1 4 4 20.94 3.36 1 4 -4 16.37 2.39 1 4 -4 17.04 2.44 1 4 -4 15.61 2.98 -1 4 4 17.89 2.59 13 1 2 102.12 12.57 13 -1 2 119.28 14.18 -13 -1 -2 73.41 10.59 13 -1 2 155.67 18.82 13 1 2 124.76 14.80 13 1 2 109.83 13.72 -13 1 -2 117.91 20.64 13 1 2 81.60 9.90 9 3 2 76.57 9.45 9 3 2 50.26 10.89 9 3 2 87.37 10.58 9 3 2 78.82 9.68 -9 3 -2 80.70 9.84 9 3 2 103.14 12.64 -9 3 -2 75.89 9.93 13 0 3 14.78 2.14 -13 0 -3 7.28 5.26 13 0 3 14.20 2.32 13 0 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19.96 8.28 8 3 4 32.14 4.06 0 2 -13 54.13 6.72 0 2 13 54.54 6.69 0 2 13 51.48 9.07 0 2 -13 43.92 5.63 -8 3 9 147.97 17.80 8 3 -9 190.77 24.37 8 3 -9 192.88 23.10 -8 3 9 169.78 20.16 -8 3 9 166.52 19.75 8 0 10 -2.15 3.91 -8 0 -10 0.82 1.09 -8 0 -10 -0.47 2.77 8 0 10 -0.89 0.95 9 0 9 415.85 51.79 -9 0 -9 398.17 47.79 -9 0 -9 441.98 52.39 9 0 9 460.12 53.97 9 0 9 473.41 55.49 4 4 0 11.44 1.97 -4 4 0 9.63 1.81 -4 4 0 11.56 1.73 4 4 0 12.41 2.61 4 4 0 12.49 2.03 -4 4 0 9.58 1.68 4 4 0 15.67 3.11 -4 4 0 13.19 2.05 -3 4 -2 123.70 14.81 -3 4 -2 125.35 15.50 3 4 2 105.31 12.63 -3 4 -2 125.32 14.82 3 4 2 94.01 11.73 3 4 2 99.31 11.81 14 -1 -8 24.38 3.29 -14 -1 8 32.29 4.75 -14 -1 8 39.75 6.11 14 1 -8 41.54 7.60 -14 1 8 39.88 7.23 -14 1 8 37.37 4.94 6 -1 -15 4.11 1.81 6 1 -15 2.58 1.47 6 1 -15 3.07 2.95 -6 1 15 -0.91 1.72 6 1 -15 2.63 1.06 -3 4 4 19.04 2.83 3 4 -4 14.27 2.97 -3 4 4 22.62 3.47 3 4 -4 12.95 2.51 3 4 -4 14.16 2.22 3 4 -4 14.22 2.03 -12 2 9 19.75 4.94 -12 2 9 24.15 3.08 12 2 -9 12.11 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1.36 18 -1 -3 0.53 0.98 18 1 -3 0.37 0.91 18 -1 -3 1.14 0.67 11 1 11 2.02 0.76 11 1 11 0.60 1.40 11 -1 11 1.93 0.66 -11 -1 -11 0.98 1.10 -11 1 -11 1.06 1.35 11 -1 11 1.71 1.18 11 1 11 -1.54 6.73 5 5 -2 14.87 2.56 5 5 -2 14.68 2.39 -5 5 2 19.60 2.67 0 5 5 0.87 1.01 0 5 5 0.50 0.64 -5 5 1 4.26 0.92 5 5 -1 3.86 1.19 5 5 -1 3.59 1.16 -2 4 -11 2.58 0.73 -2 4 -11 2.54 1.18 2 4 11 2.05 1.34 2 4 11 3.52 0.93 2 4 11 1.44 0.75 -5 -1 19 18.01 3.72 -2 0 19 0.00 1.88 2 0 -19 -0.05 2.65 2 5 4 19.65 2.39 2 5 4 19.01 2.67 2 5 4 15.74 2.68 -6 -1 19 5.75 2.60 6 -1 -19 8.97 2.95 -3 5 5 -0.13 0.56 6 3 12 2.42 0.86 -6 3 -12 1.59 0.81 6 -3 12 1.77 0.84 -6 -3 -12 2.01 1.36 -11 -4 -1 94.31 11.10 11 4 1 76.20 8.69 11 4 1 78.07 8.91 11 4 1 70.48 8.01 11 -4 1 67.24 7.58 15 -1 -15 -1.13 6.01 -15 -1 15 3.56 1.22 -15 1 15 2.27 1.23 -15 -1 15 2.98 3.20 -15 1 15 -1.37 3.32 -14 1 16 0.71 1.34 -14 1 16 1.33 3.34 -14 -1 16 2.06 2.77 14 1 -16 1.81 4.79 14 -1 -16 2.23 6.19 12 3 -13 -0.32 0.98 12 3 -13 0.16 1.64 -12 3 13 -0.35 0.73 -12 -3 13 0.04 1.18 10 -2 -17 -1.49 4.71 -10 -2 17 0.67 1.05 -10 -2 17 -0.34 1.72 15 3 -7 10.79 2.42 -15 3 7 14.28 3.09 15 -3 -7 16.15 2.16 -9 0 19 92.73 11.52 17 2 -3 1.88 1.19 17 -2 -3 1.41 0.57 17 -2 -3 1.68 1.16 -17 2 3 1.22 1.14 4 5 2 11.81 2.23 4 5 2 11.16 1.95 4 5 2 12.59 1.80 -9 3 15 3.08 0.84 -9 -3 15 3.14 1.24 9 3 -15 -1.12 1.70 9 3 -15 1.50 0.84 18 0 -1 1.07 1.95 18 0 -1 -0.24 0.72 11 3 7 -0.34 4.90 -11 -3 -7 2.99 1.05 -11 3 -7 1.68 0.68 -11 3 -7 2.37 1.72 11 3 7 3.47 1.01 -15 2 13 10.99 5.53 -15 -2 13 16.43 2.74 -15 2 13 10.78 2.34 -9 1 -13 10.22 2.52 9 1 13 10.48 5.72 9 -1 13 15.13 2.69 -9 1 -13 13.67 2.39 9 1 13 13.44 2.65 9 -1 13 16.61 2.17 9 1 13 15.97 2.11 -5 5 3 -0.41 0.70 5 5 -3 -0.59 0.91 -5 5 3 0.70 0.59 11 4 -8 4.98 1.09 11 4 -8 3.41 1.93 11 4 -8 1.77 1.08 -3 1 -17 1.46 1.35 3 1 17 2.18 0.83 -3 1 -17 1.54 0.78 -3 -1 -17 1.47 1.49 5 5 0 5.25 1.24 -5 5 0 5.53 1.09 5 5 0 4.33 1.19 -12 -2 16 8.17 1.71 -12 2 16 7.33 1.38 12 2 -16 4.19 6.74 4 1 -19 33.09 4.23 4 1 -19 18.50 3.53 4 -1 -19 27.65 4.11 9 4 5 0.44 0.96 9 4 5 1.38 0.88 -9 -4 -5 1.24 1.19 -9 4 -5 0.55 0.74 -7 -1 19 21.60 3.62 7 -1 -19 24.45 5.74 7 0 15 6.34 2.17 7 0 15 6.61 1.12 -17 -1 12 1.24 1.25 -17 1 12 0.45 1.20 17 1 -12 -0.15 4.25 -15 3 2 -0.73 4.31 15 -3 -2 0.09 0.57 -15 -3 2 0.06 1.29 15 3 -2 0.26 1.00 -15 3 2 -0.18 1.00 12 -1 10 3.96 1.19 -12 1 -10 3.51 1.51 -12 -1 -10 4.15 1.41 12 1 10 7.58 5.49 12 -1 10 3.50 0.79 12 1 10 1.54 1.44 -17 2 8 16.70 2.52 17 2 -8 11.15 2.98 -17 2 8 12.91 6.72 13 3 -12 7.92 1.51 -13 3 12 8.28 1.46 13 3 -12 2.97 2.47 11 1 -18 2.56 6.58 -11 -1 18 5.73 1.97 11 -1 -18 3.51 4.96 -11 -1 18 5.31 1.41 -11 1 18 4.40 2.49 -4 4 -10 0.51 0.67 4 4 10 0.20 0.81 -4 4 -10 0.14 0.95 4 4 10 0.41 0.84 12 4 -4 0.66 0.90 -12 4 4 1.01 1.04 12 -4 -4 0.32 0.71 12 4 -4 -0.93 1.21 -18 1 9 4.16 5.60 -18 1 9 3.63 1.32 18 1 -9 2.95 2.79 1 5 5 9.11 1.31 11 3 -14 4.68 1.66 -11 -3 14 7.40 1.93 -11 3 14 7.59 1.28 5 -2 -18 31.44 4.51 -5 -2 18 26.44 3.99 5 2 -18 19.96 4.16 12 4 -3 3.34 0.94 12 -4 -3 5.17 0.91 -12 4 3 4.24 1.19 -17 0 13 1.40 1.22 17 0 -13 -1.77 5.67 -17 0 13 0.28 3.73 -5 -1 -16 7.63 1.80 5 -1 16 6.83 1.13 -5 1 -16 7.38 1.84 -5 1 -16 7.88 1.45 5 1 16 7.93 1.26 3 3 14 3.52 0.91 -3 3 -14 2.65 1.04 -3 3 -14 3.29 1.00 -3 3 -14 1.74 1.84 3 3 14 5.81 2.54 -3 3 -14 3.24 0.91 -12 0 18 7.13 1.85 12 0 -18 10.92 6.88 -4 5 5 11.79 1.54 6 -2 -18 18.29 4.00 -6 -2 18 13.24 2.49 -6 -2 18 14.65 3.07 6 2 -18 10.53 3.07 3 2 16 -1.12 1.97 -3 2 -16 0.13 0.80 -3 2 -16 0.02 1.48 3 2 16 0.73 0.90 0 4 12 1.33 1.10 0 4 -12 1.28 0.81 0 4 12 0.97 0.76 -13 3 -4 2.93 0.83 -13 3 -4 2.36 2.76 13 -3 4 4.83 1.04 12 4 -5 0.93 1.35 12 4 -5 0.86 0.90 -12 4 5 0.11 0.94 -5 5 4 4.02 0.83 4 2 -18 3.29 0.97 4 -2 -18 3.65 1.69 4 2 -18 1.44 1.57 -5 3 16 25.61 3.13 5 3 -16 19.59 2.67 -4 3 16 1.06 1.21 4 3 -16 0.37 0.79 4 3 -16 1.44 1.64 -7 4 12 1.04 0.66 -7 4 12 1.53 0.74 7 4 -12 0.23 0.84 5 5 1 24.72 3.60 5 5 1 22.28 2.89 5 5 1 23.59 3.20 13 1 -17 3.25 5.55 13 -1 -17 4.19 6.15 -13 -1 17 1.58 2.38 -13 1 17 2.17 3.11 -13 -1 17 2.80 1.32 3 -1 -19 1.26 1.46 3 1 -19 1.66 1.14 ; loop_ _symmetry_equiv_pos_site_id _space_group_symop_operation_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O6 O 0.60160(8) 0.0187(3) -0.00236(7) 0.0348(3) Uani 1 4 d . . . O7 O 0.74116(7) 0.1757(2) 0.07294(7) 0.0310(3) Uani 1 4 d . . . O9 O 0.36220(8) 0.5169(3) 0.14009(8) 0.0370(4) Uani 1 4 d . . . O10 O 0.44070(7) 0.8237(3) 0.24883(7) 0.0354(3) Uani 1 4 d . . . N1 N 0.53154(9) 0.3782(3) 0.10895(8) 0.0282(4) Uani 1 4 d . . . C2 C 0.62060(11) 0.3669(3) 0.11353(10) 0.0281(4) Uani 1 4 d . . . C3 C 0.66810(11) 0.5583(3) 0.17990(10) 0.0292(4) Uani 1 4 d . . . C4 C 0.60531(10) 0.6886(3) 0.21582(10) 0.0304(4) Uani 1 4 d . . . C5 C 0.52143(11) 0.5712(3) 0.17108(10) 0.0288(4) Uani 1 4 d . . . C6 C 0.65122(10) 0.1698(3) 0.05531(9) 0.0280(4) Uani 1 4 d . . . C7 C 0.77773(12) -0.0186(4) 0.01873(11) 0.0354(4) Uani 1 4 d . . . C8 C 0.87828(14) -0.0022(5) 0.05413(14) 0.0508(5) Uani 1 4 d . . . C9 C 0.43276(11) 0.6288(3) 0.18248(10) 0.0305(4) Uani 1 4 d . . . C10 C 0.35771(11) 0.9042(4) 0.26592(12) 0.0373(4) Uani 1 4 d . . . C11 C 0.38250(13) 1.0727(5) 0.35025(12) 0.0449(5) Uani 1 4 d . . . H1 H 0.4884(14) 0.272(5) 0.0715(13) 0.040(5) Uiso 1 4 d . . . H3 H 0.73125 0.59406 0.19759 0.0350 Uiso 1 4 calc R . . H4 H 0.61779 0.83111 0.26222 0.0365 Uiso 1 4 calc R . . H7A H 0.75773 0.05512 -0.04171 0.0425 Uiso 1 4 calc R . . H7B H 0.75695 -0.23297 0.01997 0.0425 Uiso 1 4 calc R . . H8A H 0.89736 -0.08493 0.11296 0.0610 Uiso 1 4 calc R . . H8B H 0.89771 0.21221 0.05506 0.0610 Uiso 1 4 calc R . . H8C H 0.90556 -0.12297 0.01754 0.0610 Uiso 1 4 calc R . . H10A H 0.32291 0.71684 0.26942 0.0447 Uiso 1 4 calc R . . H10B H 0.32041 1.03635 0.21919 0.0447 Uiso 1 4 calc R . . H11A H 0.32771 1.1225 0.36548 0.0539 Uiso 1 4 calc R . . H11B H 0.41423 1.26274 0.34504 0.0539 Uiso 1 4 calc R . . H11C H 0.42178 0.94317 0.39538 0.0539 Uiso 1 4 calc 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O6 0.0360(7) 0.0341(6) 0.0352(7) -0.0065(4) 0.0123(5) -0.0049(5) O7 0.0311(6) 0.0293(6) 0.0348(6) -0.0004(4) 0.0130(5) -0.0040(4) O9 0.0328(7) 0.0362(6) 0.0436(7) -0.0039(4) 0.0138(5) -0.0023(5) O10 0.0314(6) 0.0355(6) 0.0434(7) -0.0008(5) 0.0176(5) -0.0052(5) N1 0.0295(7) 0.0242(6) 0.0317(7) -0.0011(5) 0.0102(6) 0.0017(5) C2 0.0294(8) 0.0236(7) 0.0328(8) 0.0003(5) 0.0116(6) 0.0058(6) C3 0.0290(8) 0.0259(7) 0.0330(8) -0.0001(6) 0.0097(6) 0.0023(6) C4 0.0343(9) 0.0260(8) 0.0323(8) -0.0006(6) 0.0118(6) 0.0002(6) C5 0.0329(8) 0.0238(7) 0.0316(8) 0.0000(6) 0.0126(6) 0.0036(6) C6 0.0315(8) 0.0233(7) 0.0301(8) -0.0023(6) 0.0107(6) 0.0051(5) C7 0.0399(10) 0.0334(8) 0.0375(9) 0.0002(7) 0.0185(7) -0.0047(7) C8 0.0430(11) 0.0635(13) 0.0489(11) 0.0077(8) 0.0181(9) -0.0137(9) C9 0.0340(9) 0.0252(7) 0.0346(8) -0.0003(6) 0.0135(7) 0.0042(6) C10 0.0336(9) 0.0355(8) 0.0481(10) 0.0028(7) 0.0205(7) 0.0013(7) C11 0.0453(11) 0.0499(10) 0.0458(10) 0.0087(8) 0.0231(9) 0.0000(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (Vol. C, Table 6.1.1.4) ; N N 0.0311 0.0180 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0492 0.0322 ; International Tables for Crystallography (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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C6 O7 C7 115.56(11) yes . . . C9 O10 C10 115.69(12) yes . . . C2 N1 C5 108.85(12) yes . . . N1 C2 C3 108.43(15) yes . . . N1 C2 C6 120.57(13) yes . . . C3 C2 C6 130.98(16) yes . . . C2 C3 C4 106.96(15) yes . . . C3 C4 C5 107.25(14) yes . . . N1 C5 C4 108.51(16) yes . . . N1 C5 C9 121.45(13) yes . . . C4 C5 C9 130.04(15) yes . . . O6 C6 O7 123.83(15) yes . . . O6 C6 C2 124.31(15) yes . . . O7 C6 C2 111.86(12) yes . . . O7 C7 C8 107.01(14) yes . . . O9 C9 O10 123.98(17) yes . . . O9 C9 C5 125.91(16) yes . . . O10 C9 C5 110.10(12) yes . . . O10 C10 C11 107.12(13) yes . . . C2 N1 H1 124.4(15) no . . . C5 N1 H1 126.8(16) no . . . C2 C3 H3 126.530 no . . . C4 C3 H3 126.514 no . . . C3 C4 H4 126.375 no . . . C5 C4 H4 126.375 no . . . O7 C7 H7A 110.324 no . . . O7 C7 H7B 110.320 no . . . C8 C7 H7A 110.311 no . . . C8 C7 H7B 110.311 no . . . H7A C7 H7B 108.568 no . . . C7 C8 H8A 109.465 no . . . C7 C8 H8B 109.469 no . . . C7 C8 H8C 109.473 no . . . H8A C8 H8B 109.470 no . . . H8A C8 H8C 109.477 no . . . H8B C8 H8C 109.473 no . . . O10 C10 H10A 110.293 no . . . O10 C10 H10B 110.295 no . . . C11 C10 H10A 110.295 no . . . C11 C10 H10B 110.292 no . . . H10A C10 H10B 108.548 no . . . C10 C11 H11A 109.475 no . . . C10 C11 H11B 109.470 no . . . C10 C11 H11C 109.472 no . . . H11A C11 H11B 109.471 no . . . H11A C11 H11C 109.469 no . . . H11B C11 H11C 109.470 no . . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 O6 C6 1.2135(17) yes . . O7 C6 1.341(2) yes . . O7 C7 1.454(2) yes . . O9 C9 1.2096(19) yes . . O10 C9 1.348(2) yes . . O10 C10 1.442(2) yes . . N1 C2 1.366(2) yes . . N1 C5 1.358(2) yes . . C2 C3 1.388(2) yes . . C2 C6 1.458(2) yes . . C3 C4 1.399(3) yes . . C4 C5 1.387(2) yes . . C5 C9 1.467(3) yes . . C7 C8 1.498(3) yes . . C10 C11 1.499(3) yes . . N1 H1 0.888(19) no . . C3 H3 0.950 no . . C4 H4 0.950 no . . C7 H7A 0.990 no . . C7 H7B 0.990 no . . C8 H8A 0.980 no . . C8 H8B 0.980 no . . C8 H8C 0.980 no . . C10 H10A 0.990 no . . C10 H10B 0.990 no . . C11 H11A 0.980 no . . C11 H11B 0.980 no . . C11 H11C 0.980 no . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 O6 N1 2.843(2) no . . O6 C7 2.662(3) no . . O7 N1 3.590(2) no . . O7 C3 2.875(2) no . . O9 N1 2.890(2) no . . O9 C10 2.666(2) no . . O10 N1 3.583(2) no . . O10 C4 2.830(2) no . . C5 C6 3.596(3) no . . O6 O6 3.188(2) no . 3_655 O6 O9 3.392(2) no . 3_655 O6 O9 3.188(2) no . 3_665 O6 N1 2.8505(18) no . 3_655 O6 N1 3.4693(19) no . 3_665 O6 C2 3.369(2) no . 1_545 O6 C3 3.466(2) no . 1_545 O6 C5 3.349(2) no . 3_665 O6 C9 3.203(2) no . 3_665 O7 C3 3.566(2) no . 1_545 O7 C4 3.545(2) no . 2_645 O9 O6 3.392(2) no . 3_655 O9 O6 3.188(2) no . 3_665 O9 O10 3.526(2) no . 1_545 O9 C6 3.402(2) no . 3_665 O9 C7 3.568(2) no . 3_655 O9 C7 3.578(2) no . 3_665 O9 C10 3.374(2) no . 1_545 O10 O9 3.526(2) no . 1_565 N1 O6 2.8505(18) no . 3_655 N1 O6 3.4693(19) no . 3_665 N1 N1 3.539(2) no . 3_665 N1 C4 3.486(2) no . 1_545 C2 O6 3.369(2) no . 1_565 C2 C4 3.431(2) no . 1_545 C3 O6 3.466(2) no . 1_565 C3 O7 3.566(2) no . 1_565 C3 C3 3.597(2) no . 2_645 C3 C3 3.597(2) no . 2_655 C3 C6 3.306(2) no . 1_565 C4 O7 3.545(2) no . 2_655 C4 N1 3.486(2) no . 1_565 C4 C2 3.431(2) no . 1_565 C4 C6 3.578(3) no . 1_565 C5 O6 3.349(2) no . 3_665 C6 O9 3.402(2) no . 3_665 C6 C3 3.306(2) no . 1_545 C6 C4 3.578(3) no . 1_545 C7 O9 3.568(2) no . 3_655 C7 O9 3.578(2) no . 3_665 C9 O6 3.203(2) no . 3_665 C10 O9 3.374(2) no . 1_565 O6 H1 2.65(2) no . . O6 H7A 2.6939 no . . O6 H7B 2.5779 no . . O7 H3 2.7614 no . . O7 H8A 2.5820 no . . O7 H8B 2.5417 no . . O7 H8C 3.2269 no . . O9 H1 2.75(2) no . . O9 H10A 2.5115 no . . O9 H10B 2.7729 no . . O10 H4 2.6972 no . . O10 H11A 3.2185 no . . O10 H11B 2.5787 no . . O10 H11C 2.5370 no . . N1 H3 3.1506 no . . N1 H4 3.1437 no . . C2 H4 3.1590 no . . C3 H1 3.085(19) no . . C4 H1 3.088(19) no . . C5 H3 3.1627 no . . C6 H1 2.66(2) no . . C6 H3 2.9289 no . . C6 H7A 2.6524 no . . C6 H7B 2.5833 no . . C9 H1 2.71(2) no . . C9 H4 2.9161 no . . C9 H10A 2.5496 no . . C9 H10B 2.6800 no . . H3 H4 2.5275 no . . H7A H8A 2.8512 no . . H7A H8B 2.3725 no . . H7A H8C 2.3429 no . . H7B H8A 2.3431 no . . H7B H8B 2.8512 no . . H7B H8C 2.3722 no . . H10A H11A 2.3428 no . . H10A H11B 2.8518 no . . H10A H11C 2.3740 no . . H10B H11A 2.3733 no . . H10B H11B 2.3433 no . . H10B H11C 2.8518 no . . O6 H1 1.971(19) no . 3_655 O6 H1 3.44(2) no . 3_665 O7 H3 3.2742 no . 1_545 O7 H4 2.9864 no . 2_645 O7 H7B 2.7494 no . 1_565 O9 H7A 3.2330 no . 3_655 O9 H7A 2.7787 no . 3_665 O9 H7B 2.9720 no . 3_655 O9 H10B 2.6363 no . 1_545 O9 H11A 2.9636 no . 2_545 O9 H11B 3.3673 no . 1_545 O10 H8A 3.3410 no . 2_655 O10 H8B 3.4495 no . 2_655 O10 H11B 2.9936 no . 1_545 N1 H1 3.23(2) no . 3_665 N1 H4 3.4162 no . 1_545 C2 H1 3.365(19) no . 3_665 C2 H3 3.4488 no . 2_645 C2 H4 3.3668 no . 1_545 C2 H7B 3.4304 no . 1_565 C3 H3 2.9378 no . 2_645 C3 H3 3.1601 no . 2_655 C3 H4 3.3283 no . 2_645 C3 H7B 3.4093 no . 1_565 C4 H1 3.56(2) no . 1_565 C4 H3 3.0686 no . 2_655 C4 H8A 3.0358 no . 2_655 C5 H1 3.42(2) no . 1_565 C5 H8A 3.4204 no . 2_655 C6 H1 3.159(19) no . 3_655 C6 H1 3.491(19) no . 3_665 C6 H3 3.3837 no . 1_545 C6 H7B 3.2192 no . 1_565 C7 H7B 3.4374 no . 1_565 C7 H11A 3.3056 no . 4_564 C8 H4 3.3000 no . 2_645 C8 H8B 3.4344 no . 1_545 C8 H11A 3.3601 no . 4_564 C8 H11B 3.3135 no . 2_635 C8 H11C 3.5464 no . 2_645 C8 H11C 3.4397 no . 4_554 C9 H1 3.57(2) no . 1_565 C9 H7A 3.4414 no . 3_665 C9 H10B 3.2691 no . 1_545 C9 H11B 3.1691 no . 1_545 C10 H7A 3.5486 no . 3_665 C10 H10A 3.5833 no . 1_565 C10 H10A 3.0182 no . 2_555 C10 H10B 3.2709 no . 2_545 C10 H11A 3.2695 no . 2_545 C10 H11B 3.0903 no . 1_545 C11 H7A 3.3919 no . 4_465 C11 H8B 3.3937 no . 4_465 C11 H8C 3.2799 no . 4_455 C11 H8C 3.5586 no . 4_465 C11 H10A 3.1179 no . 1_565 C11 H10A 3.2649 no . 2_555 C11 H11B 3.5664 no . 1_545 H1 O6 1.971(19) no . 3_655 H1 O6 3.44(2) no . 3_665 H1 N1 3.23(2) no . 3_665 H1 C2 3.365(19) no . 3_665 H1 C4 3.56(2) no . 1_545 H1 C5 3.42(2) no . 1_545 H1 C6 3.159(19) no . 3_655 H1 C6 3.491(19) no . 3_665 H1 C9 3.57(2) no . 1_545 H1 H1 3.41(3) no . 3_655 H1 H1 3.16(3) no . 3_665 H3 O7 3.2742 no . 1_565 H3 C2 3.4488 no . 2_655 H3 C3 3.1601 no . 2_645 H3 C3 2.9378 no . 2_655 H3 C4 3.0686 no . 2_645 H3 C6 3.3837 no . 1_565 H3 H3 2.7172 no . 2_645 H3 H3 2.7172 no . 2_655 H3 H4 2.5164 no . 2_645 H3 H7B 3.1195 no . 1_565 H3 H8A 3.5552 no . 1_565 H4 O7 2.9864 no . 2_655 H4 N1 3.4162 no . 1_565 H4 C2 3.3668 no . 1_565 H4 C3 3.3283 no . 2_655 H4 C8 3.3000 no . 2_655 H4 H3 2.5164 no . 2_655 H4 H8A 2.7803 no . 2_655 H4 H8A 3.3038 no . 2_665 H4 H8B 3.0908 no . 2_655 H7A O9 3.2330 no . 3_655 H7A O9 2.7787 no . 3_665 H7A C9 3.4414 no . 3_665 H7A C10 3.5486 no . 3_665 H7A C11 3.3919 no . 4_564 H7A H7B 3.2592 no . 1_565 H7A H10B 2.8003 no . 3_665 H7A H11A 2.5312 no . 4_564 H7A H11B 3.5512 no . 4_564 H7B O7 2.7494 no . 1_545 H7B O9 2.9720 no . 3_655 H7B C2 3.4304 no . 1_545 H7B C3 3.4093 no . 1_545 H7B C6 3.2192 no . 1_545 H7B C7 3.4374 no . 1_545 H7B H3 3.1195 no . 1_545 H7B H7A 3.2592 no . 1_545 H7B H8B 3.1951 no . 1_545 H7B H11A 3.4685 no . 4_554 H8A O10 3.3410 no . 2_645 H8A C4 3.0358 no . 2_645 H8A C5 3.4204 no . 2_645 H8A H3 3.5552 no . 1_545 H8A H4 3.3038 no . 2_635 H8A H4 2.7803 no . 2_645 H8A H8B 3.2025 no . 1_545 H8A H11B 2.8801 no . 2_635 H8A H11C 3.5187 no . 2_635 H8B O10 3.4495 no . 2_645 H8B C8 3.4344 no . 1_565 H8B C11 3.3937 no . 4_564 H8B H4 3.0908 no . 2_645 H8B H7B 3.1951 no . 1_565 H8B H8A 3.2025 no . 1_565 H8B H8C 2.9687 no . 1_565 H8B H11A 3.0282 no . 4_564 H8B H11B 3.4896 no . 2_635 H8B H11B 3.4966 no . 4_564 H8B H11C 2.8615 no . 2_645 H8B H11C 3.1134 no . 4_564 H8C C11 3.2799 no . 4_554 H8C C11 3.5586 no . 4_564 H8C H8B 2.9687 no . 1_545 H8C H8C 3.3319 no . 3_755 H8C H11A 3.2409 no . 4_554 H8C H11A 3.2437 no . 4_564 H8C H11B 3.0558 no . 2_635 H8C H11B 3.2477 no . 4_564 H8C H11C 3.2415 no . 2_635 H8C H11C 2.4981 no . 4_554 H10A C10 3.5833 no . 1_545 H10A C10 3.0182 no . 2_545 H10A C11 3.1179 no . 1_545 H10A C11 3.2649 no . 2_545 H10A H10A 3.0702 no . 2_545 H10A H10A 3.0702 no . 2_555 H10A H10B 3.0708 no . 1_545 H10A H10B 2.4221 no . 2_545 H10A H11A 3.0112 no . 1_545 H10A H11A 2.7170 no . 2_545 H10A H11B 2.5282 no . 1_545 H10B O9 2.6363 no . 1_565 H10B C9 3.2691 no . 1_565 H10B C10 3.2709 no . 2_555 H10B H7A 2.8003 no . 3_665 H10B H10A 3.0708 no . 1_565 H10B H10A 2.4221 no . 2_555 H10B H10B 3.4423 no . 2_545 H10B H10B 3.4423 no . 2_555 H10B H11A 2.9239 no . 2_545 H10B H11A 3.4376 no . 2_555 H11A O9 2.9636 no . 2_555 H11A C7 3.3056 no . 4_465 H11A C8 3.3601 no . 4_465 H11A C10 3.2695 no . 2_555 H11A H7A 2.5312 no . 4_465 H11A H7B 3.4685 no . 4_455 H11A H8B 3.0282 no . 4_465 H11A H8C 3.2409 no . 4_455 H11A H8C 3.2437 no . 4_465 H11A H10A 3.0112 no . 1_565 H11A H10A 2.7170 no . 2_555 H11A H10B 3.4376 no . 2_545 H11A H10B 2.9239 no . 2_555 H11B O9 3.3673 no . 1_565 H11B O10 2.9936 no . 1_565 H11B C8 3.3135 no . 2_665 H11B C9 3.1691 no . 1_565 H11B C10 3.0903 no . 1_565 H11B C11 3.5664 no . 1_565 H11B H7A 3.5512 no . 4_465 H11B H8A 2.8801 no . 2_665 H11B H8B 3.4896 no . 2_665 H11B H8B 3.4966 no . 4_465 H11B H8C 3.0558 no . 2_665 H11B H8C 3.2477 no . 4_465 H11B H10A 2.5282 no . 1_565 H11B H11C 3.0668 no . 1_565 H11C C8 3.5464 no . 2_655 H11C C8 3.4397 no . 4_455 H11C H8A 3.5187 no . 2_665 H11C H8B 2.8615 no . 2_655 H11C H8B 3.1134 no . 4_465 H11C H8C 3.2415 no . 2_665 H11C H8C 2.4981 no . 4_455 H11C H11B 3.0668 no . 1_545 H11C H11C 3.5717 no . 3_676 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_angle_DHA _geom_hbond_publ_flag N1 H1 O6 . . 3_655 2.8505(18) 0.888(19) 1.971(19) 170.5(19) no 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 _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C6 O7 C7 C8 -174.67(11) no . . . . C7 O7 C6 O6 -1.1(2) no . . . . C7 O7 C6 C2 179.07(11) no . . . . C9 O10 C10 C11 169.95(11) no . . . . C10 O10 C9 O9 -2.1(2) no . . . . C10 O10 C9 C5 178.88(11) no . . . . C2 N1 C5 C4 0.65(16) no . . . . C2 N1 C5 C9 -179.61(12) no . . . . C5 N1 C2 C3 -0.28(16) no . . . . C5 N1 C2 C6 178.43(12) no . . . . N1 C2 C3 C4 -0.20(16) no . . . . N1 C2 C6 O6 3.9(2) no . . . . N1 C2 C6 O7 -176.30(12) no . . . . C3 C2 C6 O6 -177.76(14) no . . . . C3 C2 C6 O7 2.1(2) no . . . . C6 C2 C3 C4 -178.73(14) no . . . . C2 C3 C4 C5 0.59(16) no . . . . C3 C4 C5 N1 -0.77(16) no . . . . C3 C4 C5 C9 179.53(13) no . . . . N1 C5 C9 O9 0.0(2) no . . . . N1 C5 C9 O10 179.05(12) no . . . . C4 C5 C9 O9 179.68(15) no . . . . C4 C5 C9 O10 -1.3(2) no . . . .