#------------------------------------------------------------------------------ #$Date: 2023-10-10 04:19:25 +0200 (Tue, 10 Oct 2023) $ #$Revision: 286864 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/28/2022898.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_2022898 loop_ _publ_author_name 'Rajendrakumar, Satyasree' 'Surampudi Venkata Sai Durga, Anuja' 'Balasubramanian, Sridhar' _publ_section_title ; Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone -- an anti-thalassemia drug ; _journal_coeditor_code LO5093 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials' _journal_page_first 946 _journal_page_last 964 _journal_paper_doi 10.1107/S205252062100980X _journal_volume 77 _journal_year 2021 _chemical_formula_moiety 'C7 H9 N O2, 2(C6 H6 O3)' _chemical_formula_sum 'C19 H21 N O8' _chemical_formula_weight 391.37 _chemical_name_common 'Deferiprone-bis(Pyrogallol) (1:2)' _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 107.0808(5) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 28.0626(4) _cell_length_b 9.27190(10) _cell_length_c 14.6075(2) _cell_measurement_reflns_used 9898 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 30.57 _cell_measurement_theta_min 2.62 _cell_volume 3633.13(8) _computing_cell_refinement 'SAINT (Bruker, 2016)' _computing_data_collection 'APEX3 (Bruker, 2016)' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'DIAMOND (Brandenburg & Putz, 2005)' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker D8 QUEST PHOTON-100' _diffrn_measurement_method '\w and \f' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0271 _diffrn_reflns_av_unetI/netI 0.0198 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 23872 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.249 _diffrn_reflns_theta_min 2.324 _diffrn_source microfocus _exptl_absorpt_coefficient_mu 0.113 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.6926 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS, Bruker, 2016' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.431 _exptl_crystal_description needle _exptl_crystal_F_000 1648 _exptl_crystal_size_max 0.320 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.160 _refine_diff_density_max 0.434 _refine_diff_density_min -0.304 _refine_diff_density_rms 0.072 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 283 _refine_ls_number_reflns 3664 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.046 _refine_ls_R_factor_all 0.0379 _refine_ls_R_factor_gt 0.0350 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+2.7534P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0936 _refine_ls_wR_factor_ref 0.0967 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3357 _reflns_number_total 3664 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file lo5093sup1.cif _cod_data_source_block KA803_0m_def-pyro_1_2 _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 2022898 _shelx_shelxl_version_number 2018/3 _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 0.965 _shelx_estimated_absorpt_t_max 0.982 _shelx_res_file ; TITL KA803_0m_a.res in C2/c KA803_0m.res created by SHELXL-2018/3 at 12:47:53 on 16-Apr-2020 CELL 0.71073 28.0626 9.2719 14.6075 90.0000 107.0808 90.0000 ZERR 8.00 0.0004 0.0001 0.0002 0.0000 0.0005 0.0000 LATT 7 SYMM -x, y, -z+1/2 SFAC C H N O UNIT 152 168 8 64 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -173 ACTA L.S. 10 OMIT -3 52.5 OMIT 4 0 0 OMIT 26 0 0 OMIT 12 0 0 OMIT -16 0 2 OMIT 16 0 0 OMIT -6 0 8 OMIT -8 0 2 OMIT 0 0 6 FMAP 2 SIZE 0.32 0.18 0.16 PLAN 5 BOND $H EQIV $1 x, -y+1, z+1/2 EQIV $2 -x+1, y, -z+3/2 EQIV $3 x, -y+1, z-1/2 EQIV $4 x, -y+2, z+1/2 EQIV $5 1-x,-y,2-z HTAB O1 O4A_$1 HTAB O3A O2 HTAB O4A O3A_$2 HTAB O5A O2_$3 HTAB O5A O4A HTAB O3B O4B HTAB O4B O5A HTAB O5B O3B_$4 HTAB C6 O2_$5 HTAB C13A O4B_$1 CONF WGHT 0.056300 2.753400 FVAR 0.21978 MOLE 1 C1 1 0.439156 -0.076729 1.020709 11.00000 0.00991 0.01514 = 0.01519 0.00046 0.00470 0.00091 C2 1 0.443996 0.070940 1.023682 11.00000 0.00981 0.01484 = 0.01113 -0.00071 0.00400 0.00111 C3 1 0.441366 0.152826 0.939881 11.00000 0.00791 0.01370 = 0.01275 0.00060 0.00380 0.00145 C4 1 0.432612 0.074338 0.853973 11.00000 0.01439 0.01855 = 0.01104 0.00072 0.00460 0.00100 AFIX 43 H4 2 0.429760 0.123952 0.795703 11.00000 -1.20000 AFIX 0 C5 1 0.428187 -0.072211 0.853577 11.00000 0.01376 0.01986 = 0.01359 -0.00433 0.00368 0.00069 AFIX 43 H5 2 0.422651 -0.123025 0.794902 11.00000 -1.20000 AFIX 0 C6 1 0.427924 -0.305497 0.930442 11.00000 0.02017 0.01237 = 0.02789 -0.00384 0.00516 0.00030 AFIX 137 H6A 2 0.418201 -0.336831 0.863421 11.00000 -1.50000 H6B 2 0.402856 -0.337643 0.960631 11.00000 -1.50000 H6C 2 0.460343 -0.347465 0.964452 11.00000 -1.50000 AFIX 0 C7 1 0.442048 -0.162208 1.108743 11.00000 0.02321 0.01586 = 0.02091 0.00500 0.00985 0.00148 AFIX 137 H7A 2 0.453893 -0.100239 1.165233 11.00000 -1.50000 H7B 2 0.465237 -0.242826 1.113520 11.00000 -1.50000 H7C 2 0.408913 -0.199693 1.105288 11.00000 -1.50000 AFIX 0 O1 4 0.452413 0.138730 1.109483 11.00000 0.02257 0.01429 = 0.00990 -0.00033 0.00591 0.00063 H1O 2 0.455236 0.230383 1.098814 11.00000 0.03437 O2 4 0.447091 0.291477 0.946583 11.00000 0.01494 0.01187 = 0.01199 0.00082 0.00514 -0.00036 N1 3 0.431494 -0.146771 0.934692 11.00000 0.01310 0.01257 = 0.01787 -0.00212 0.00488 0.00016 MOLE 2 C8A 1 0.411387 0.452273 0.733796 11.00000 0.01054 0.00968 = 0.01116 -0.00169 0.00199 0.00050 C9A 1 0.412080 0.520171 0.649351 11.00000 0.00993 0.01018 = 0.01299 -0.00122 0.00485 -0.00025 C10A 1 0.367334 0.551319 0.579358 11.00000 0.01415 0.01191 = 0.01160 0.00094 0.00363 0.00078 C11A 1 0.321983 0.517235 0.594212 11.00000 0.01065 0.02015 = 0.01549 0.00136 0.00150 0.00067 AFIX 43 H11A 2 0.291544 0.539665 0.546996 11.00000 -1.20000 AFIX 0 C12A 1 0.321714 0.449868 0.679075 11.00000 0.01149 0.02038 = 0.01956 0.00070 0.00620 -0.00231 AFIX 43 H12A 2 0.290803 0.426236 0.689604 11.00000 -1.20000 AFIX 0 C13A 1 0.366013 0.416536 0.748806 11.00000 0.01476 0.01625 = 0.01292 0.00185 0.00613 -0.00160 AFIX 43 H13A 2 0.365352 0.369731 0.806273 11.00000 -1.20000 AFIX 0 O3A 4 0.456396 0.422274 0.799239 11.00000 0.01005 0.01697 = 0.01078 0.00352 0.00204 -0.00022 H2O 2 0.451629 0.374018 0.853062 11.00000 0.04321 O4A 4 0.455492 0.560653 0.630614 11.00000 0.00973 0.01697 = 0.01527 0.00657 0.00490 0.00133 H3O 2 0.481468 0.513109 0.664801 11.00000 0.03697 O5A 4 0.367258 0.613549 0.494536 11.00000 0.01249 0.02180 = 0.01241 0.00622 0.00328 0.00158 H40 2 0.397104 0.629156 0.492826 11.00000 0.03892 MOLE 3 C8B 1 0.306149 1.027673 0.287804 11.00000 0.01052 0.02474 = 0.01592 0.00212 0.00325 0.00094 C9B 1 0.309453 0.947948 0.370252 11.00000 0.00950 0.01768 = 0.01650 0.00130 0.00258 0.00236 C10B 1 0.309581 1.018345 0.454701 11.00000 0.01123 0.02310 = 0.01658 0.00048 0.00362 0.00196 C11B 1 0.305777 1.167563 0.455662 11.00000 0.01380 0.02349 = 0.02596 -0.00580 0.00500 0.00065 AFIX 43 H11B 2 0.305663 1.216281 0.512810 11.00000 -1.20000 AFIX 0 C12B 1 0.302124 1.245568 0.372218 11.00000 0.01437 0.01737 = 0.03676 0.00025 0.00487 0.00046 AFIX 43 H12B 2 0.299365 1.347647 0.373056 11.00000 -1.20000 AFIX 0 C13B 1 0.302444 1.176632 0.287744 11.00000 0.01383 0.02349 = 0.02607 0.00851 0.00343 0.00054 AFIX 43 H13B 2 0.300172 1.230551 0.231318 11.00000 -1.20000 AFIX 0 O3B 4 0.306999 0.954297 0.205862 11.00000 0.02986 0.02613 = 0.01460 0.00397 0.00782 -0.00002 H5O 2 0.308836 0.860702 0.221149 11.00000 0.04672 O4B 4 0.311783 0.801753 0.362497 11.00000 0.02393 0.01796 = 0.01244 0.00178 0.00487 0.00559 H6O 2 0.323648 0.760243 0.419707 11.00000 0.04817 O5B 4 0.313515 0.929591 0.531415 11.00000 0.03250 0.02553 = 0.01341 -0.00018 0.00910 0.00487 H7O 2 0.311552 0.978495 0.583834 11.00000 0.04872 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM KA803_0m_a.res in C2/c REM wR2 = 0.0967, GooF = S = 1.046, Restrained GooF = 1.046 for all data REM R1 = 0.0350 for 3357 Fo > 4sig(Fo) and 0.0379 for all 3664 data REM 283 parameters refined using 0 restraints END WGHT 0.0563 2.7534 REM Highest difference peak 0.434, deepest hole -0.304, 1-sigma level 0.072 Q1 1 0.3023 0.9862 0.3278 11.00000 0.05 0.43 Q2 1 0.4457 0.1053 0.9827 11.00000 0.05 0.38 Q3 1 0.3081 0.9872 0.4111 11.00000 0.05 0.38 Q4 1 0.4404 0.1069 0.8982 11.00000 0.05 0.33 Q5 1 0.4405 -0.1154 1.0615 11.00000 0.05 0.33 ; _shelx_res_checksum 9122 _shelx_hkl_file ; 4 0 0 747.48 26.88 -4 0 0 752.66 26.81 -6 0 0 36.86 1.20 -6 0 0 38.71 1.22 6 0 0 36.85 1.23 -6 0 0 37.06 1.23 6 0 0 38.22 1.23 10 0 0 43.43 1.44 -10 0 0 43.40 1.43 -10 0 0 42.26 1.39 10 0 0 41.96 1.43 -10 0 0 42.43 1.41 -12 0 0 4463.41 153.41 12 0 0 4755.66 154.72 -14 0 0 27.71 0.98 14 0 0 28.69 1.05 14 0 0 26.18 1.04 -14 0 0 26.65 0.99 16 0 0 9999.00 316.22 -16 0 0 9355.82 314.12 -18 0 0 685.09 20.42 18 0 0 656.18 20.42 18 0 0 671.32 20.42 -18 0 0 618.57 20.38 -18 0 0 638.89 20.36 20 0 0 392.71 12.70 -20 0 0 413.52 12.68 20 0 0 417.25 12.69 -20 0 0 397.35 12.65 -20 0 0 394.24 12.62 22 0 0 778.28 22.82 22 0 0 676.94 22.65 -22 0 0 722.88 22.76 22 0 0 721.68 22.82 -22 0 0 757.35 22.80 -22 0 0 718.10 22.73 -24 0 0 232.78 7.29 -24 0 0 215.49 7.21 24 0 0 207.79 7.11 -24 0 0 258.37 7.27 24 0 0 215.64 7.33 -26 0 0 35.95 1.58 28 0 0 284.10 8.98 -28 0 0 269.45 8.88 30 0 0 18.67 1.18 32 0 0 38.19 2.21 -32 0 0 37.81 1.80 34 0 0 178.66 6.17 -34 0 0 172.89 5.97 -36 0 0 32.39 1.92 36 0 0 29.54 2.41 -38 0 0 3.98 0.96 38 0 0 2.61 1.44 1 -1 0 22.88 0.82 -1 -1 0 25.59 0.85 1 -1 0 25.43 0.86 -1 -1 0 25.88 0.82 -3 -1 0 119.02 3.78 3 -1 0 127.54 3.80 3 -1 0 121.95 3.80 3 -1 0 114.47 3.78 -3 -1 0 116.97 3.81 -3 1 0 124.50 3.81 3 1 0 117.14 3.79 -3 1 0 126.61 3.81 -3 1 0 119.35 3.78 -5 -1 0 3839.88 112.50 5 1 0 3456.07 112.19 -5 1 0 2994.16 110.71 7 -1 0 7265.25 221.94 -7 -1 0 7865.93 223.21 7 1 0 6691.89 222.27 -7 1 0 5955.14 220.65 -9 -1 0 952.95 29.45 9 -1 0 932.10 29.46 9 1 0 923.81 29.49 -9 1 0 990.02 29.48 -11 -1 0 1046.23 33.42 11 -1 0 1074.23 33.41 11 -1 0 1067.31 33.43 11 1 0 1068.24 33.47 11 1 0 1101.26 33.46 -11 1 0 1112.32 33.46 -11 1 0 1073.60 33.44 -13 -1 0 204.48 6.22 -13 -1 0 183.52 6.22 13 -1 0 198.11 6.24 -13 -1 0 202.69 6.23 13 -1 0 200.79 6.23 -13 1 0 205.10 6.25 -13 1 0 206.47 6.27 -13 1 0 174.04 6.20 13 1 0 195.24 6.29 13 1 0 205.89 6.28 -15 -1 0 1657.48 50.67 15 -1 0 1636.76 50.70 15 -1 0 1595.63 50.68 -15 -1 0 1619.87 50.69 15 1 0 1661.85 50.74 15 1 0 1586.58 50.75 -15 1 0 1685.52 50.73 -17 -1 0 341.46 10.55 17 -1 0 332.10 10.55 17 -1 0 337.85 10.54 -17 -1 0 345.09 10.54 -17 -1 0 316.63 10.53 17 1 0 338.78 10.63 -17 1 0 305.01 10.50 -17 1 0 336.01 10.57 -17 1 0 356.26 10.61 17 1 0 350.24 10.61 -19 -1 0 15.02 0.70 -19 1 0 14.68 0.86 -19 1 0 15.30 0.76 19 1 0 14.58 0.90 21 -1 0 3.89 0.46 21 -1 0 3.28 0.48 -21 -1 0 5.13 0.66 -21 -1 0 3.83 0.49 -21 -1 0 3.88 0.44 -21 1 0 4.60 0.53 21 1 0 6.09 0.81 -21 1 0 4.11 0.53 21 1 0 3.17 0.62 -21 1 0 4.38 0.54 -23 -1 0 2130.34 69.12 -23 -1 0 2301.61 69.16 -23 -1 0 2280.13 69.14 23 -1 0 2253.49 69.17 23 -1 0 2203.94 69.16 23 1 0 2278.02 69.24 -23 1 0 2152.50 69.18 -23 1 0 2382.49 69.23 23 1 0 2279.87 69.27 -23 1 0 2024.99 69.09 -25 -1 0 3.44 0.44 -25 -1 0 4.08 0.53 -25 -1 0 3.48 0.51 25 -1 0 4.05 0.64 25 -1 0 4.03 0.50 25 -1 0 3.71 0.61 -25 1 0 2.34 0.44 -25 1 0 3.04 0.62 25 1 0 4.69 0.68 25 1 0 3.59 0.70 -25 1 0 5.44 0.71 -27 -1 0 78.63 3.15 -27 -1 0 88.47 3.17 27 -1 0 93.71 3.18 27 -1 0 85.13 3.04 27 1 0 94.67 3.29 -27 1 0 87.81 3.16 -29 -1 0 98.33 3.38 29 -1 0 86.07 3.24 29 -1 0 100.85 3.55 29 -1 0 91.17 3.38 -29 1 0 103.34 3.50 29 1 0 107.64 3.67 -31 -1 0 306.13 9.96 31 -1 0 319.54 10.08 -31 1 0 296.97 10.04 31 1 0 318.15 10.19 -33 -1 0 1.01 0.64 33 -1 0 0.78 0.90 33 1 0 2.23 1.07 -33 1 0 1.72 0.71 35 -1 0 4.34 1.15 -35 -1 0 5.47 0.84 -35 1 0 4.52 0.91 35 1 0 5.49 1.28 37 -1 0 37.13 2.66 -37 -1 0 41.64 2.13 -37 1 0 41.45 2.26 37 1 0 49.49 2.85 0 -2 0 3171.63 101.99 0 2 0 2855.54 101.40 2 -2 0 52.79 1.75 -2 -2 0 53.24 1.75 -2 -2 0 53.55 1.81 2 -2 0 52.98 1.78 2 2 0 55.34 1.76 -2 2 0 51.66 1.74 -2 2 0 52.04 1.79 2 2 0 54.53 1.82 -4 -2 0 334.19 10.31 4 -2 0 318.42 10.31 4 -2 0 335.33 10.35 4 2 0 331.67 10.32 4 2 0 338.66 10.39 -4 2 0 324.74 10.30 -6 -2 0 164.05 5.26 6 -2 0 161.82 5.27 -6 -2 0 181.64 5.31 -6 -2 0 166.09 5.32 6 -2 0 169.22 5.29 6 2 0 159.87 5.24 -6 2 0 165.87 5.32 6 2 0 169.21 5.35 -6 2 0 169.60 5.33 6 2 0 166.08 5.28 8 -2 0 220.31 7.08 8 -2 0 221.59 7.11 -8 -2 0 231.54 7.08 -8 -2 0 235.96 7.11 8 -2 0 227.75 7.09 8 2 0 220.34 7.09 8 2 0 217.41 7.04 -8 2 0 226.20 7.13 -8 2 0 229.92 7.14 -10 -2 0 55.16 1.70 -10 -2 0 48.34 1.73 -10 -2 0 50.54 1.71 10 -2 0 48.77 1.69 10 -2 0 49.62 1.71 10 -2 0 52.06 1.69 -10 2 0 51.14 1.75 10 2 0 50.86 1.64 10 2 0 53.86 1.78 -10 2 0 51.38 1.77 10 2 0 48.95 1.80 10 2 0 47.06 1.71 -12 -2 0 15.09 0.65 12 -2 0 14.81 0.67 -12 -2 0 13.64 0.66 12 -2 0 14.32 0.64 -12 -2 0 16.21 0.67 12 -2 0 14.80 0.67 -12 2 0 16.09 0.74 12 2 0 14.94 0.80 12 2 0 15.10 0.67 12 2 0 15.23 0.76 12 2 0 15.39 0.57 14 -2 0 161.03 5.16 14 -2 0 161.93 5.13 -14 -2 0 166.64 5.15 -14 -2 0 168.70 5.16 -14 -2 0 156.01 5.15 14 -2 0 156.98 5.14 -14 2 0 155.26 5.11 -14 2 0 160.97 5.20 -14 2 0 173.20 5.24 14 2 0 156.34 5.08 14 2 0 164.66 5.23 14 2 0 158.33 5.26 -16 -2 0 41.51 1.52 -16 -2 0 47.07 1.57 16 -2 0 41.77 1.53 -16 -2 0 44.52 1.54 16 -2 0 43.77 1.56 16 -2 0 43.49 1.51 -16 2 0 42.57 1.59 -16 2 0 40.24 1.48 16 2 0 45.86 1.67 16 2 0 42.70 1.45 -16 2 0 46.16 1.66 16 2 0 41.75 1.71 18 -2 0 151.54 5.13 18 -2 0 156.36 5.12 -18 -2 0 153.14 5.12 -18 -2 0 173.70 5.17 18 -2 0 159.96 5.15 -18 -2 0 168.85 5.15 -18 2 0 151.03 5.09 -18 2 0 156.64 5.21 -18 2 0 167.43 5.26 18 2 0 154.30 5.29 18 2 0 169.12 5.27 -20 -2 0 48.87 1.73 20 -2 0 44.66 1.71 -20 -2 0 51.99 1.77 20 -2 0 46.10 1.69 20 -2 0 48.86 1.75 -20 -2 0 45.22 1.67 -20 2 0 49.29 1.87 -20 2 0 45.55 1.78 -20 2 0 44.58 1.65 20 2 0 48.54 1.90 20 2 0 46.10 1.95 -22 -2 0 361.60 11.71 22 -2 0 372.21 11.75 22 -2 0 353.32 11.73 -22 -2 0 389.64 11.74 22 -2 0 372.58 11.72 -22 -2 0 404.68 11.78 22 2 0 397.26 11.89 -22 2 0 348.19 11.68 22 2 0 355.97 11.92 -22 2 0 358.07 11.81 -22 2 0 379.82 11.87 -24 -2 0 1.28 0.35 24 -2 0 0.93 0.43 24 -2 0 1.56 0.46 -24 -2 0 1.31 0.45 24 -2 0 1.01 0.50 -24 -2 0 1.24 0.48 -24 2 0 1.18 0.36 -24 2 0 0.88 0.57 24 2 0 2.34 0.73 -24 2 0 1.22 0.43 24 2 0 1.90 0.61 -26 -2 0 -0.58 0.31 26 -2 0 0.71 0.46 -26 -2 0 0.16 0.53 -26 -2 0 0.45 0.49 26 -2 0 0.28 0.54 26 2 0 0.86 0.67 -26 2 0 0.79 0.45 -28 -2 0 5.15 0.53 -28 -2 0 1.89 0.69 28 -2 0 3.37 0.69 28 2 0 3.09 0.82 -28 2 0 3.21 0.60 30 -2 0 13.52 1.37 -30 -2 0 12.29 0.97 -30 2 0 15.35 1.23 30 2 0 16.55 1.67 30 2 0 15.09 1.36 -32 -2 0 15.92 1.16 32 -2 0 17.34 1.52 32 2 0 15.24 1.52 -32 2 0 15.83 1.39 32 2 0 16.10 1.89 -34 -2 0 6.42 0.77 34 -2 0 4.93 1.04 -34 2 0 5.22 0.90 34 2 0 4.48 1.02 34 2 0 3.26 1.21 -36 -2 0 6.30 0.84 36 -2 0 5.29 1.18 36 2 0 6.13 1.20 -36 2 0 6.20 1.11 36 2 0 8.29 1.44 1 -3 0 709.03 21.24 -1 -3 0 711.47 21.16 -1 -3 0 690.36 21.23 1 -3 0 706.68 21.16 1 -3 0 710.67 21.21 1 3 0 599.96 21.18 -1 3 0 628.11 21.18 3 -3 0 13.85 0.59 3 -3 0 14.51 0.65 -3 -3 0 12.57 0.68 -3 -3 0 13.45 0.60 3 3 0 13.44 0.70 3 3 0 12.82 0.59 -3 3 0 13.09 0.57 -3 3 0 13.89 0.65 5 -3 0 0.13 0.17 5 -3 0 0.16 0.22 5 -3 0 0.29 0.17 -5 -3 0 0.18 0.17 -5 -3 0 0.19 0.21 -5 3 0 0.15 0.20 5 3 0 0.02 0.23 -5 3 0 0.13 0.15 5 3 0 0.16 0.18 7 -3 0 316.33 9.70 -7 -3 0 324.68 9.66 -7 -3 0 303.32 9.73 7 -3 0 304.44 9.67 7 -3 0 302.10 9.71 7 3 0 300.12 9.62 -7 3 0 310.91 9.74 -7 3 0 291.53 9.63 7 3 0 318.02 9.79 -9 -3 0 253.91 8.26 9 -3 0 266.67 8.22 9 -3 0 262.49 8.21 -9 -3 0 255.84 8.23 9 -3 0 253.58 8.24 -9 -3 0 265.98 8.18 -9 3 0 254.08 8.28 9 3 0 267.20 8.33 9 3 0 261.58 8.14 9 3 0 262.27 8.22 11 -3 0 5.50 0.44 -11 -3 0 5.71 0.51 11 -3 0 6.29 0.43 11 -3 0 5.72 0.49 -11 3 0 6.02 0.49 11 3 0 5.68 0.52 -11 3 0 6.05 0.55 13 -3 0 0.15 0.23 -13 -3 0 0.43 0.26 13 -3 0 0.40 0.23 13 -3 0 0.21 0.24 -13 -3 0 0.22 0.24 13 3 0 0.31 0.28 13 3 0 0.73 0.15 -13 3 0 0.64 0.27 -13 3 0 0.38 0.31 13 3 0 0.45 0.37 15 -3 0 34.87 1.29 -15 -3 0 33.73 1.28 15 -3 0 32.21 1.27 -15 -3 0 32.94 1.27 15 -3 0 33.29 1.23 -15 3 0 33.35 1.35 -15 3 0 32.49 1.39 15 3 0 32.82 1.48 15 3 0 34.39 1.14 15 3 0 33.46 1.30 -17 -3 0 8.05 0.64 17 -3 0 8.58 0.62 -17 -3 0 9.47 0.71 -17 -3 0 8.18 0.60 17 -3 0 8.49 0.54 17 -3 0 8.17 0.66 17 3 0 8.49 0.44 17 3 0 8.76 0.93 -17 3 0 8.41 0.68 17 3 0 8.37 0.68 -17 3 0 8.44 0.52 -17 3 0 8.78 0.78 -19 -3 0 9.99 0.66 -19 -3 0 9.99 0.74 19 -3 0 9.73 0.72 19 -3 0 9.33 0.63 -19 -3 0 11.47 0.87 19 -3 0 9.54 0.75 19 3 0 9.67 1.06 -19 3 0 10.94 0.89 -19 3 0 10.21 0.59 19 3 0 11.06 0.52 19 3 0 7.60 0.94 19 3 0 10.68 0.76 -19 3 0 9.87 0.76 21 -3 0 20.01 1.00 21 -3 0 15.20 0.95 21 -3 0 16.73 0.89 -21 -3 0 18.61 0.96 -21 -3 0 15.94 1.10 -21 3 0 16.42 1.13 -21 3 0 21.29 1.05 21 3 0 20.67 1.04 21 3 0 18.35 1.22 -21 3 0 14.67 0.81 21 3 0 15.82 1.30 -23 -3 0 56.74 2.11 -23 -3 0 55.91 2.05 23 -3 0 57.43 2.14 23 -3 0 55.72 2.07 -23 -3 0 62.01 2.27 23 -3 0 57.33 2.15 23 3 0 57.80 2.39 -23 3 0 54.78 2.02 -23 3 0 58.66 2.25 23 3 0 57.78 2.48 -23 3 0 57.38 2.33 23 3 0 59.52 2.18 -25 -3 0 7.86 0.82 25 -3 0 6.79 0.66 -25 -3 0 5.05 0.74 -25 -3 0 7.25 0.67 25 -3 0 8.53 0.92 25 3 0 5.70 0.67 -25 3 0 6.16 0.71 25 3 0 5.62 0.88 -27 -3 0 26.91 1.74 -27 -3 0 29.53 1.28 27 -3 0 28.79 1.49 -27 3 0 29.26 1.53 27 3 0 29.99 1.85 27 3 0 29.75 1.54 29 -3 0 -0.52 0.62 -29 -3 0 -0.16 0.44 -29 -3 0 1.14 0.85 29 3 0 -0.44 0.69 -29 3 0 -0.16 0.61 29 3 0 1.33 1.08 -31 -3 0 19.16 1.19 31 -3 0 19.47 1.55 -31 3 0 20.83 1.57 31 3 0 20.81 1.68 31 3 0 23.19 2.04 -33 -3 0 27.65 1.45 33 -3 0 26.12 1.82 -33 3 0 26.37 1.83 33 3 0 28.61 1.94 35 -3 0 21.12 1.90 -35 -3 0 23.20 1.45 -35 3 0 22.75 1.91 35 3 0 22.83 2.02 -37 -3 0 36.39 1.86 37 -3 0 29.55 2.37 -37 3 0 32.83 2.30 0 -4 0 63.02 2.26 0 -4 0 64.89 2.16 0 4 0 61.13 2.13 2 -4 0 1040.29 33.00 2 -4 0 1051.25 32.90 2 -4 0 1039.26 32.95 -2 -4 0 1052.18 33.00 -2 -4 0 1076.53 32.90 2 4 0 1101.19 33.01 2 4 0 1043.90 32.88 -4 -4 0 25.30 1.11 4 -4 0 25.89 1.08 4 -4 0 25.77 1.01 -4 -4 0 25.05 1.01 -4 4 0 23.81 0.96 -4 4 0 25.29 1.09 4 4 0 26.30 1.16 4 4 0 25.15 1.02 -6 -4 0 424.27 13.04 6 -4 0 417.96 13.09 -6 -4 0 416.49 13.14 6 -4 0 408.77 13.10 6 4 0 418.97 13.04 -6 4 0 411.14 13.13 -6 4 0 397.45 12.99 6 4 0 429.10 13.18 -8 -4 0 63.93 2.16 8 -4 0 64.02 2.24 8 -4 0 64.71 2.21 -8 -4 0 63.23 2.27 8 -4 0 63.97 2.19 -8 4 0 62.56 2.27 8 4 0 60.87 2.19 -8 4 0 64.65 2.13 -10 -4 0 1199.15 36.64 10 -4 0 1150.27 36.61 -10 -4 0 1158.11 36.67 -10 -4 0 1207.28 36.57 10 -4 0 1121.32 36.63 10 -4 0 1204.87 36.62 -10 4 0 1160.16 36.71 10 4 0 1213.58 36.77 10 4 0 1179.47 36.61 12 -4 0 189.58 5.90 12 -4 0 181.70 5.93 -12 -4 0 183.83 5.93 -12 -4 0 179.68 5.95 12 -4 0 185.31 5.92 -12 4 0 182.59 6.01 12 4 0 182.92 5.92 14 -4 0 243.38 7.74 14 -4 0 237.00 7.78 14 -4 0 242.42 7.78 -14 -4 0 243.75 7.82 -14 -4 0 246.40 7.79 -14 4 0 236.19 7.89 14 4 0 252.79 7.99 14 4 0 245.07 7.79 14 4 0 248.35 7.64 16 -4 0 32.36 1.26 -16 -4 0 32.65 1.33 16 -4 0 33.11 1.34 16 -4 0 31.76 1.32 -16 -4 0 33.77 1.34 16 4 0 33.57 1.35 -16 4 0 30.92 1.43 16 4 0 31.29 1.60 -18 -4 0 159.73 5.32 -18 -4 0 166.99 5.31 18 -4 0 161.13 5.31 18 -4 0 160.22 5.26 18 -4 0 166.42 5.35 18 4 0 160.15 5.57 -18 4 0 164.62 5.23 18 4 0 165.29 5.35 -18 4 0 161.22 5.46 -18 4 0 166.49 5.49 -20 -4 0 3.06 0.45 20 -4 0 3.01 0.39 -20 -4 0 3.26 0.46 20 -4 0 2.71 0.48 20 -4 0 3.16 0.48 -20 4 0 3.87 0.57 20 4 0 3.10 0.74 -20 4 0 2.53 0.36 20 4 0 3.98 0.40 20 4 0 3.53 0.51 -20 4 0 2.48 0.61 -22 -4 0 11.69 0.80 22 -4 0 12.32 0.97 -22 -4 0 13.18 0.91 22 -4 0 11.00 0.77 22 4 0 11.73 0.98 -22 4 0 12.02 1.00 22 4 0 11.65 1.41 -22 4 0 10.67 1.17 24 -4 0 0.35 0.51 -24 -4 0 -0.13 0.37 -24 -4 0 0.90 0.63 -24 4 0 0.96 0.55 24 4 0 1.16 0.56 26 -4 0 50.26 2.02 -26 -4 0 48.16 1.87 -26 4 0 47.82 2.18 26 4 0 50.85 2.13 -28 -4 0 16.99 1.00 28 -4 0 15.58 1.28 28 4 0 16.11 1.39 -28 4 0 14.92 1.36 -30 -4 0 40.24 1.72 30 -4 0 39.83 1.93 -30 4 0 40.26 2.12 30 4 0 39.36 2.09 32 -4 0 1.46 0.82 -32 -4 0 0.88 0.56 32 4 0 1.39 0.94 -32 4 0 2.25 0.89 34 -4 0 15.07 1.65 -34 -4 0 13.58 1.15 -34 4 0 10.61 1.28 34 4 0 13.81 1.33 -36 -4 0 6.90 0.86 36 -4 0 6.57 1.20 -36 4 0 5.92 1.29 1 -5 0 72.20 2.46 -1 -5 0 70.32 2.58 1 -5 0 69.84 2.58 1 -5 0 70.37 2.53 1 5 0 71.88 2.42 -1 5 0 70.17 2.41 3 -5 0 622.48 19.88 -3 -5 0 626.38 19.87 -3 -5 0 649.47 19.77 3 -5 0 632.33 19.82 3 -5 0 646.07 19.77 -3 5 0 607.29 19.69 3 5 0 608.97 19.72 3 5 0 654.69 19.90 5 -5 0 468.38 14.72 -5 -5 0 449.73 14.77 5 -5 0 466.96 14.68 -5 -5 0 486.99 14.67 5 5 0 463.64 14.65 5 5 0 478.78 14.82 -5 5 0 450.17 14.60 7 -5 0 347.35 11.20 -7 -5 0 352.53 11.24 -7 -5 0 364.51 11.12 7 -5 0 350.91 11.15 7 -5 0 357.77 11.18 7 5 0 345.58 11.12 -7 5 0 349.89 11.24 7 5 0 360.62 11.31 -7 5 0 338.47 11.06 -9 -5 0 272.09 8.33 9 -5 0 254.18 8.41 9 -5 0 263.67 8.38 -9 -5 0 257.58 8.45 9 -5 0 268.78 8.39 9 5 0 263.10 8.35 -9 5 0 263.22 8.48 -9 5 0 252.58 8.28 9 5 0 262.78 8.54 11 -5 0 14.69 0.82 11 -5 0 13.20 0.82 -11 -5 0 12.90 0.87 -11 -5 0 13.13 0.88 11 -5 0 12.77 0.87 11 5 0 13.22 0.82 11 5 0 13.15 1.05 -11 5 0 14.28 0.91 13 -5 0 540.98 16.85 -13 -5 0 530.24 16.89 -13 -5 0 534.58 16.84 13 -5 0 523.45 16.85 13 -5 0 544.75 16.82 13 5 0 553.38 17.06 -13 5 0 524.24 16.96 13 5 0 531.06 16.82 -15 -5 0 23.52 1.18 15 -5 0 23.74 1.09 15 -5 0 24.89 1.16 -15 -5 0 23.71 1.18 15 -5 0 24.08 1.16 15 5 0 25.28 1.17 15 5 0 23.19 1.47 -15 5 0 23.56 1.27 -17 -5 0 122.05 4.06 17 -5 0 118.69 4.06 -17 -5 0 121.10 4.03 17 -5 0 120.28 3.98 17 -5 0 117.19 4.03 17 5 0 119.76 4.32 -17 5 0 118.16 4.19 17 5 0 121.66 4.06 19 -5 0 60.84 2.28 19 -5 0 60.32 2.23 -19 -5 0 61.02 2.23 -19 -5 0 58.25 2.22 19 5 0 61.43 2.63 19 5 0 59.93 2.28 -19 5 0 57.25 2.08 -19 5 0 60.69 2.41 21 -5 0 167.31 5.63 21 -5 0 171.39 5.54 -21 -5 0 165.82 5.51 -21 -5 0 172.77 5.54 21 5 0 169.33 5.59 21 5 0 175.78 5.32 21 5 0 155.75 5.86 -21 5 0 165.54 5.74 23 -5 0 1.51 0.56 23 5 0 2.57 0.62 -23 5 0 2.66 0.62 -25 -5 0 48.23 1.93 -25 5 0 48.34 2.26 25 5 0 52.05 2.17 -27 -5 0 -0.04 0.46 27 -5 0 0.39 0.63 27 5 0 -0.39 0.71 -27 5 0 -0.10 0.73 29 -5 0 1.66 0.73 -29 -5 0 1.49 0.56 -29 5 0 2.51 0.84 29 5 0 0.99 0.85 -31 -5 0 48.20 1.99 31 -5 0 48.05 2.25 -31 5 0 53.00 2.60 31 5 0 47.15 2.45 33 -5 0 89.04 3.52 -33 -5 0 93.28 3.38 33 5 0 100.88 4.02 -33 5 0 94.13 3.95 35 -5 0 16.82 1.80 -35 -5 0 16.67 1.33 -35 5 0 17.46 1.74 0 -6 0 76.65 2.66 0 -6 0 73.87 2.80 0 -6 0 71.48 2.74 0 6 0 79.31 2.61 2 -6 0 55.90 2.31 -2 -6 0 60.30 2.18 2 -6 0 62.55 2.21 -2 -6 0 56.58 2.30 2 -6 0 61.30 2.28 -2 6 0 60.94 2.12 2 6 0 59.92 2.14 4 -6 0 6.82 0.67 -4 -6 0 6.29 0.74 4 -6 0 5.22 0.63 -4 -6 0 5.25 0.53 4 -6 0 7.74 0.76 -4 6 0 6.36 0.56 4 6 0 5.10 0.68 4 6 0 6.09 0.63 6 -6 0 1.05 0.38 6 -6 0 0.84 0.37 -6 -6 0 0.46 0.37 -6 -6 0 0.40 0.35 6 6 0 0.15 0.48 -6 6 0 0.38 0.31 6 6 0 0.55 0.34 -8 -6 0 34.25 1.41 -8 -6 0 31.16 1.51 8 -6 0 33.64 1.47 8 -6 0 34.35 1.44 8 -6 0 33.72 1.52 -8 6 0 33.80 1.31 8 6 0 32.68 1.39 -8 6 0 33.65 1.54 8 6 0 32.92 1.67 10 -6 0 189.85 6.38 -10 -6 0 189.92 6.42 10 -6 0 187.68 6.33 10 -6 0 192.04 6.34 -10 -6 0 200.28 6.28 10 6 0 204.66 6.58 -10 6 0 193.39 6.46 -10 6 0 187.79 6.21 10 6 0 198.82 6.30 12 -6 0 118.89 4.21 -12 -6 0 122.08 4.26 12 -6 0 123.31 4.19 -12 -6 0 125.07 4.22 12 -6 0 123.18 4.17 -12 -6 0 129.07 4.10 -12 6 0 124.95 4.34 12 6 0 121.54 4.15 12 6 0 123.51 4.43 14 -6 0 3.35 0.57 14 -6 0 4.01 0.54 -14 -6 0 4.65 0.61 -14 -6 0 4.63 0.58 14 -6 0 4.19 0.56 -14 -6 0 3.44 0.57 14 6 0 4.04 0.54 -14 6 0 3.74 0.60 14 6 0 3.81 0.78 16 -6 0 1.08 0.44 16 -6 0 1.40 0.52 -16 -6 0 0.70 0.49 -16 -6 0 0.86 0.48 16 -6 0 0.48 0.50 -16 6 0 1.37 0.58 16 6 0 1.25 0.46 16 6 0 0.04 0.70 -18 -6 0 1.26 0.48 18 -6 0 0.91 0.52 -18 -6 0 0.98 0.52 18 -6 0 0.96 0.54 18 -6 0 1.05 0.53 18 6 0 0.61 0.83 -18 6 0 1.02 0.51 18 6 0 1.12 0.53 -20 -6 0 1.62 0.51 20 -6 0 2.47 0.58 20 6 0 3.36 0.64 -20 6 0 1.61 0.61 22 -6 0 22.51 1.33 -22 -6 0 22.35 1.26 -22 6 0 20.45 1.80 22 6 0 24.39 1.44 -24 -6 0 24.87 1.31 24 -6 0 24.74 1.43 24 6 0 24.34 1.56 -24 6 0 24.49 1.69 26 -6 0 5.07 0.76 -26 -6 0 5.06 0.68 -26 6 0 4.49 0.90 26 6 0 4.23 0.87 -28 -6 0 15.29 1.12 28 -6 0 14.17 1.40 -28 6 0 15.04 1.73 28 6 0 16.04 1.61 30 -6 0 11.45 1.42 -30 -6 0 11.50 1.10 -30 6 0 12.01 1.36 30 6 0 10.23 1.19 32 -6 0 6.07 1.00 -32 -6 0 7.42 0.80 -32 6 0 9.13 1.33 -34 -6 0 32.45 1.71 34 -6 0 32.48 2.10 -34 6 0 34.01 2.55 1 -7 0 189.43 6.48 -1 -7 0 201.45 6.40 1 -7 0 188.48 6.55 1 -7 0 199.49 6.40 -1 -7 0 185.69 6.48 -1 -7 0 195.75 6.55 1 7 0 195.90 6.30 -1 7 0 197.47 6.30 3 -7 0 220.58 7.40 -3 -7 0 232.04 7.32 3 -7 0 221.73 7.50 -3 -7 0 219.00 7.43 3 -7 0 231.39 7.34 -3 -7 0 223.61 7.48 3 7 0 224.06 7.24 -3 7 0 223.06 7.21 -5 -7 0 49.76 1.86 5 -7 0 46.20 1.87 5 -7 0 44.65 1.92 -5 -7 0 44.66 1.98 5 -7 0 41.36 1.99 -5 7 0 45.55 1.72 5 7 0 44.93 1.78 -7 -7 0 1.72 0.48 -7 -7 0 2.60 0.58 7 -7 0 2.79 0.53 7 -7 0 2.04 0.56 7 -7 0 1.17 0.53 7 7 0 1.72 0.63 -7 7 0 2.20 0.41 7 7 0 1.91 0.46 9 -7 0 88.30 3.24 9 -7 0 91.16 3.32 9 -7 0 91.64 3.27 -9 -7 0 87.79 3.33 -9 -7 0 92.80 3.18 9 7 0 90.97 3.50 9 7 0 92.36 3.18 -9 7 0 90.76 3.10 -11 -7 0 515.18 16.40 11 -7 0 510.38 16.33 11 -7 0 492.61 16.33 11 -7 0 513.15 16.31 -11 -7 0 537.48 16.24 11 7 0 528.11 16.57 -11 7 0 514.28 16.16 11 7 0 492.88 16.23 -11 7 0 526.93 16.48 13 -7 0 22.65 1.30 -13 -7 0 22.62 1.40 -13 -7 0 22.58 1.36 -13 -7 0 23.91 1.23 13 -7 0 24.17 1.37 13 -7 0 23.15 1.30 13 7 0 24.37 1.28 -13 7 0 24.13 1.44 13 7 0 22.81 1.70 -15 -7 0 4.45 0.67 -15 -7 0 4.52 0.69 -15 -7 0 6.24 0.68 15 -7 0 5.05 0.68 15 7 0 4.70 1.02 -15 7 0 4.35 0.70 15 7 0 4.32 0.63 17 -7 0 -0.17 0.56 -17 -7 0 1.01 0.51 17 7 0 0.02 0.52 -17 7 0 0.47 0.64 -19 -7 0 79.78 2.97 19 -7 0 79.80 2.97 19 7 0 81.84 2.95 -19 7 0 72.53 3.92 -21 -7 0 40.64 1.88 21 -7 0 42.89 1.91 -21 7 0 43.64 2.19 21 7 0 41.30 1.94 23 -7 0 97.33 3.53 -23 -7 0 97.54 3.53 23 7 0 97.73 3.57 -23 7 0 96.65 3.86 25 -7 0 18.51 1.43 -25 -7 0 18.97 1.33 -25 7 0 19.78 1.81 25 7 0 17.24 1.56 27 -7 0 15.68 1.46 -27 -7 0 16.40 1.22 27 7 0 14.92 1.64 -27 7 0 15.18 1.80 29 -7 0 -0.27 0.79 -29 -7 0 -1.22 0.62 -29 7 0 -0.51 1.07 31 -7 0 18.84 1.68 -31 -7 0 16.96 1.32 -31 7 0 17.50 2.14 0 -8 0 582.81 18.94 0 -8 0 589.30 19.03 0 -8 0 612.70 18.86 0 8 0 596.57 18.72 2 -8 0 13.77 1.04 -2 -8 0 13.66 1.07 -2 -8 0 13.73 1.25 -2 -8 0 12.93 1.19 2 -8 0 8.82 1.18 2 -8 0 9.23 1.02 2 8 0 12.39 0.92 -2 8 0 12.92 0.88 -4 -8 0 0.07 0.67 4 -8 0 -0.98 0.61 4 -8 0 -1.22 0.57 -4 -8 0 -0.11 0.50 4 -8 0 0.07 0.50 -4 -8 0 0.51 0.57 4 8 0 0.42 0.44 -4 8 0 0.75 0.44 -6 -8 0 2.12 0.60 6 -8 0 2.24 0.67 6 -8 0 2.90 0.60 -6 -8 0 2.90 0.57 6 -8 0 2.11 0.68 6 8 0 2.72 0.55 -6 8 0 2.53 0.49 8 -8 0 375.21 12.32 -8 -8 0 398.71 12.21 8 -8 0 377.17 12.28 8 -8 0 370.44 12.47 -8 -8 0 377.02 12.37 8 -8 0 381.20 12.28 8 8 0 392.52 12.50 8 8 0 376.56 12.14 -8 8 0 382.64 12.09 -10 -8 0 6.94 0.74 10 -8 0 6.38 0.83 -10 -8 0 5.54 0.80 10 -8 0 5.77 0.87 -10 8 0 7.28 0.77 10 8 0 6.94 0.74 10 8 0 5.59 1.05 -12 -8 0 9.43 1.14 -12 -8 0 10.52 1.05 12 -8 0 8.87 1.17 12 8 0 8.53 1.14 12 8 0 9.36 1.01 -14 -8 0 0.47 0.64 -14 -8 0 0.08 0.54 14 -8 0 1.29 0.65 14 8 0 0.68 0.56 -16 -8 0 132.50 4.41 -16 -8 0 133.01 4.68 16 8 0 130.60 4.54 18 -8 0 2.37 0.72 -18 -8 0 2.94 0.68 -18 8 0 1.96 0.75 18 8 0 2.25 0.71 20 -8 0 2.20 0.72 -20 -8 0 1.26 0.70 20 8 0 1.73 0.74 -20 8 0 2.65 0.94 -22 -8 0 10.26 1.27 22 -8 0 14.75 1.36 22 8 0 12.02 1.43 -22 8 0 10.21 1.23 -24 -8 0 22.19 1.52 24 -8 0 23.52 1.62 24 8 0 26.15 1.74 -24 8 0 21.58 2.02 -26 -8 0 7.12 0.87 26 -8 0 6.87 0.94 26 8 0 4.94 1.01 -26 8 0 7.27 1.32 28 -8 0 0.20 0.83 -28 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7.57 -6 2 -4 233.62 7.56 -6 2 -4 239.66 7.61 6 2 4 240.29 7.64 8 -2 4 5.25 0.33 -8 -2 -4 5.23 0.40 -8 -2 -4 5.53 0.45 8 -2 4 4.80 0.47 8 -2 4 5.14 0.43 -8 2 -4 5.30 0.39 8 2 4 5.38 0.53 8 2 4 5.90 0.54 -8 2 -4 5.55 0.40 -8 2 -4 4.52 0.45 -10 -2 -4 28.73 1.11 10 -2 4 29.55 1.04 -10 -2 -4 29.83 1.11 10 -2 4 29.50 1.12 10 -2 4 30.04 1.16 10 2 4 28.34 1.22 -10 2 -4 29.26 1.06 -10 2 -4 28.40 1.10 -10 2 -4 28.19 1.16 10 2 4 31.72 1.24 -12 -2 -4 595.86 18.27 12 -2 4 592.49 18.21 12 -2 4 564.45 18.26 -12 -2 -4 581.77 18.26 -12 2 -4 583.17 18.33 12 2 4 626.42 18.38 -12 2 -4 565.22 18.28 12 2 4 570.64 18.36 14 -2 4 114.11 3.66 14 -2 4 107.88 3.63 14 -2 4 110.55 3.58 -14 -2 -4 109.65 3.60 -14 2 -4 109.11 3.65 14 2 4 108.03 3.75 -14 2 -4 109.13 3.70 14 2 4 115.75 3.77 16 -2 4 5.62 0.59 16 -2 4 7.11 0.70 16 -2 4 7.96 0.72 -16 -2 -4 7.53 0.64 -16 -2 -4 8.04 0.54 -16 2 -4 7.43 0.60 16 2 4 8.03 0.86 16 2 4 8.33 0.88 18 -2 4 -0.66 0.35 -18 -2 -4 0.52 0.28 18 -2 4 -0.20 0.39 18 -2 4 0.87 0.41 18 2 4 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4 3.71 0.76 37 -3 -4 2.70 1.10 -37 3 4 3.57 1.07 37 3 -4 4.31 1.35 -35 -3 4 41.27 1.88 35 -3 -4 38.95 2.14 35 3 -4 42.10 2.46 -35 3 4 42.54 2.26 33 -3 -4 0.52 0.77 -33 -3 4 0.19 0.52 33 3 -4 1.23 0.89 -33 3 4 0.15 0.73 31 -3 -4 -0.19 0.61 -31 -3 4 0.41 0.47 31 3 -4 0.52 0.75 -31 3 4 -0.16 0.57 -29 -3 4 2.36 0.45 29 -3 -4 2.88 0.60 -29 -3 4 1.18 0.57 29 3 -4 1.90 0.72 29 3 -4 2.23 0.37 -29 3 4 2.61 0.61 -29 3 4 2.46 0.77 27 -3 -4 1.55 0.50 -27 -3 4 1.64 0.53 -27 -3 4 1.25 0.39 -27 3 4 0.62 0.50 27 3 -4 1.72 0.63 27 3 -4 1.32 0.33 -27 3 4 2.05 0.70 25 -3 -4 10.69 0.83 -25 -3 4 11.64 0.85 -25 -3 4 10.21 0.70 -25 3 4 11.40 1.12 -25 3 4 10.19 0.93 25 3 -4 10.33 0.69 25 3 -4 11.67 1.08 23 -3 -4 91.56 3.03 -23 -3 4 90.61 3.03 23 -3 -4 89.47 3.04 -23 -3 4 90.92 3.01 23 3 -4 92.88 3.00 23 3 -4 88.49 3.23 -23 3 4 92.42 3.21 -23 3 4 87.21 3.07 23 3 -4 89.00 3.35 21 -3 -4 89.48 3.02 -21 -3 4 93.65 3.03 21 -3 -4 92.03 3.05 -21 -3 4 89.78 3.02 21 3 -4 93.39 3.02 21 3 -4 89.65 3.32 -21 3 4 91.42 3.20 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5.29 -9 -3 4 161.17 5.24 9 -3 -4 171.38 5.27 9 3 -4 169.92 5.36 -9 3 4 162.67 5.17 9 3 -4 160.45 5.33 -7 -3 4 25.41 1.01 7 -3 -4 25.30 0.98 -7 -3 4 22.89 1.01 -7 -3 4 23.94 0.98 -7 3 4 25.01 0.86 7 3 -4 25.16 1.08 7 3 -4 23.50 1.05 5 -3 -4 7.90 0.49 -5 -3 4 7.09 0.52 -5 -3 4 6.05 0.49 5 -3 -4 7.62 0.37 -5 -3 4 6.70 0.52 5 3 -4 6.95 0.57 5 3 -4 5.95 0.56 -5 3 4 8.63 0.35 -3 -3 4 42.33 1.50 -3 -3 4 41.08 1.53 -3 -3 4 41.99 1.53 3 -3 -4 41.43 1.39 3 3 -4 40.51 1.55 -3 3 4 42.44 1.36 3 3 -4 42.83 1.58 -1 -3 4 978.92 30.72 -1 -3 4 1005.18 30.72 -1 -3 4 996.82 30.67 1 -3 -4 915.98 30.75 -1 -3 4 1019.96 30.68 1 3 -4 1005.15 30.76 1 3 -4 981.21 30.72 1 3 -4 987.51 30.72 1 -3 4 371.01 11.51 1 -3 4 379.68 11.44 -1 -3 -4 358.74 11.37 1 -3 4 370.48 11.46 -1 -3 -4 367.04 11.49 1 -3 4 362.69 11.53 -1 3 -4 353.47 11.50 -1 3 -4 356.45 11.49 3 -3 4 1.87 0.31 -3 -3 -4 2.47 0.30 3 -3 4 1.32 0.30 3 -3 4 2.02 0.24 -3 -3 -4 2.66 0.32 3 -3 4 2.07 0.29 -3 3 -4 1.68 0.29 3 3 4 2.79 0.32 -3 3 -4 1.75 0.32 -5 -3 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32.27 1.28 -4 -4 -4 30.57 1.30 4 -4 4 32.43 1.26 4 -4 4 30.44 1.35 4 -4 4 33.73 1.23 4 -4 4 32.93 1.31 4 4 4 32.26 1.29 -4 4 -4 30.71 1.27 -4 4 -4 30.64 1.30 6 -4 4 218.01 6.67 -6 -4 -4 206.24 6.77 6 -4 4 211.49 6.77 -6 -4 -4 206.46 6.73 6 -4 4 209.74 6.72 -6 4 -4 207.08 6.79 -6 4 -4 201.27 6.70 6 4 4 216.67 6.78 -8 -4 -4 62.08 2.16 8 -4 4 62.42 2.07 -8 -4 -4 59.82 2.19 8 -4 4 59.35 2.14 8 -4 4 61.09 2.22 -8 4 -4 59.06 2.21 -8 4 -4 58.11 2.11 8 4 4 64.14 2.27 10 -4 4 30.37 1.23 10 -4 4 31.09 1.16 -10 -4 -4 30.58 1.25 -10 -4 -4 30.59 1.28 10 -4 4 30.78 1.35 -10 4 -4 30.51 1.37 -10 4 -4 30.17 1.19 10 4 4 27.52 1.49 -10 4 -4 29.62 1.30 12 -4 4 -0.02 0.32 12 -4 4 -0.31 0.38 -12 -4 -4 0.02 0.31 12 -4 4 0.30 0.25 -12 4 -4 0.30 0.39 -12 4 -4 -0.23 0.26 12 4 4 0.16 0.46 -12 4 -4 -0.01 0.30 14 -4 4 0.07 0.37 14 -4 4 0.46 0.27 -14 -4 -4 0.47 0.33 14 -4 4 1.06 0.45 14 4 4 -0.14 0.55 -14 4 -4 0.41 0.37 -14 4 -4 0.60 0.45 -16 -4 -4 0.60 0.37 16 -4 4 -0.16 0.39 16 -4 4 -0.13 0.29 16 -4 4 0.31 0.47 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5 -4 54.13 1.98 9 5 4 57.40 2.18 -9 5 -4 51.29 2.12 -11 -5 -4 11.57 0.85 11 -5 4 12.28 0.97 11 -5 4 12.73 0.73 11 -5 4 12.15 0.82 -11 -5 -4 12.58 0.79 -11 5 -4 10.58 0.74 11 5 4 11.18 1.07 -11 5 -4 10.18 0.89 13 -5 4 -0.02 0.40 13 -5 4 0.40 0.50 -13 -5 -4 0.07 0.37 13 -5 4 0.29 0.32 -13 5 -4 0.11 0.39 -13 5 -4 -0.02 0.32 13 5 4 -0.23 0.58 -15 -5 -4 35.26 1.52 15 -5 4 34.35 1.38 15 -5 4 36.53 1.66 15 -5 4 34.58 1.50 -15 -5 -4 36.03 1.46 -15 5 -4 33.62 1.64 15 5 4 32.49 1.78 -17 -5 -4 92.49 3.19 17 -5 4 89.59 3.05 17 -5 4 90.30 3.31 17 -5 4 90.04 3.18 -17 5 -4 88.32 3.35 17 5 4 92.30 3.50 -19 -5 -4 157.97 5.13 19 -5 4 157.85 5.14 19 -5 4 150.06 5.27 19 5 4 149.57 5.48 -19 5 -4 153.71 5.34 -21 -5 -4 0.35 0.44 21 -5 4 0.76 0.58 21 5 4 0.52 0.92 -21 5 -4 1.51 0.67 23 -5 4 8.06 1.11 -23 -5 -4 8.84 0.88 -23 5 -4 7.40 0.93 25 -5 4 33.50 1.73 -25 -5 -4 30.92 1.49 -25 5 -4 30.51 1.91 -27 -5 -4 11.96 1.02 27 -5 4 11.48 1.39 -27 5 -4 11.87 1.36 29 -5 4 30.29 1.84 -29 -5 -4 25.90 1.39 -29 5 -4 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0.29 0.15 8 -4 -10 0.42 0.32 8 -4 -10 0.17 0.29 8 4 -10 0.58 0.55 8 4 -10 0.38 0.52 6 -4 -10 179.46 5.65 6 -4 -10 169.67 5.61 6 -4 -10 167.28 5.48 -6 -4 10 176.06 5.76 -6 -4 10 170.01 5.82 6 4 -10 178.64 5.86 6 4 -10 177.59 5.84 4 -4 -10 -0.31 0.29 4 -4 -10 0.01 0.29 -4 -4 10 0.52 0.42 4 -4 -10 0.19 0.29 -4 -4 10 0.56 0.41 -4 -4 10 0.10 0.27 4 4 -10 0.43 0.35 4 4 -10 0.48 0.51 4 4 -10 0.12 0.49 2 -4 -10 0.39 0.31 -2 -4 10 0.21 0.46 -2 -4 10 0.27 0.28 2 -4 -10 0.72 0.35 -2 -4 10 0.20 0.45 2 -4 -10 0.14 0.28 2 4 -10 -0.02 0.46 2 4 -10 0.32 0.33 0 -4 -10 43.60 1.63 0 -4 10 44.19 1.59 0 -4 10 42.11 1.89 0 -4 -10 42.47 1.65 0 -4 -10 45.07 1.67 0 -4 10 44.80 1.85 0 4 -10 44.55 1.85 0 4 -10 40.98 1.73 2 -4 10 153.62 4.81 -2 -4 -10 149.23 4.84 2 -4 10 151.44 5.02 -2 -4 -10 141.88 4.85 -2 -4 -10 151.25 4.87 2 -4 10 149.10 5.08 -2 4 -10 144.74 4.98 -2 4 -10 144.48 4.96 -4 -4 -10 4.03 0.44 -4 -4 -10 4.36 0.48 4 -4 10 3.90 0.65 -4 -4 -10 5.24 0.55 4 -4 10 4.63 0.70 4 -4 10 3.97 0.48 4 -4 10 4.06 0.46 -4 4 -10 4.14 0.53 -4 4 -10 3.58 0.57 6 -4 10 19.10 1.02 6 -4 10 19.33 1.25 6 -4 10 17.70 0.78 -6 -4 -10 16.66 0.91 6 -4 10 18.02 0.97 -6 -4 -10 19.86 1.04 -6 -4 -10 18.05 0.95 6 -4 10 19.17 1.27 -6 4 -10 19.55 1.09 -6 4 -10 18.68 1.10 -6 4 -10 18.81 1.23 8 -4 10 9.08 0.62 8 -4 10 9.65 0.82 8 -4 10 8.99 0.88 -8 -4 -10 9.86 0.72 8 -4 10 7.39 0.83 8 -4 10 10.04 1.09 -8 -4 -10 7.65 0.74 -8 4 -10 9.49 0.87 -8 4 -10 7.97 1.05 -8 4 -10 9.28 0.85 10 -4 10 58.47 2.03 10 -4 10 59.44 2.29 10 -4 10 59.96 2.19 10 -4 10 57.33 2.40 -10 -4 -10 56.39 2.12 -10 4 -10 61.12 2.74 -10 4 -10 56.96 2.17 -10 4 -10 57.44 2.29 12 -4 10 22.18 1.24 12 -4 10 20.89 1.05 12 -4 10 20.84 1.54 12 -4 10 23.05 1.36 -12 -4 -10 21.12 1.07 -12 4 -10 22.81 1.29 -12 4 -10 20.95 1.11 14 -4 10 62.42 2.23 -14 -4 -10 63.61 2.22 14 -4 10 59.59 2.52 14 -4 10 56.12 2.48 14 -4 10 57.35 2.55 -14 4 -10 62.09 2.20 -14 4 -10 61.92 2.47 16 -4 10 15.29 1.12 16 -4 10 15.22 1.25 16 -4 10 15.81 1.52 16 -4 10 15.77 1.49 -16 -4 -10 18.16 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18 19.76 1.49 7 3 -18 20.42 1.82 -5 -3 18 5.54 0.92 5 3 -18 6.28 1.02 -3 -3 18 63.65 2.78 3 3 -18 66.44 2.65 3 3 -18 66.79 2.86 -1 -3 18 2.52 0.84 1 3 -18 2.35 0.70 1 -3 18 5.11 0.92 -1 3 -18 4.99 0.82 -1 3 -18 5.66 1.06 3 -3 18 2.70 0.83 3 -3 18 2.09 0.86 -3 3 -18 2.90 0.79 -3 3 -18 3.88 0.86 5 -3 18 11.72 1.56 5 -3 18 14.99 1.79 -5 3 -18 18.54 1.76 7 -3 18 18.43 1.81 7 -3 18 21.82 1.95 24 -4 -18 2.71 0.52 24 -4 -18 1.95 0.99 -24 -4 18 1.60 0.63 24 4 -18 1.84 1.30 24 4 -18 1.02 0.78 22 -4 -18 7.28 0.92 -22 -4 18 9.59 1.21 22 -4 -18 6.93 1.07 22 4 -18 6.27 1.00 22 4 -18 8.40 1.45 20 -4 -18 0.49 0.43 20 -4 -18 0.65 0.88 -20 -4 18 -0.30 0.56 20 4 -18 1.71 0.80 20 4 -18 2.16 1.15 -18 -4 18 3.96 0.74 18 -4 -18 4.70 0.52 18 -4 -18 6.02 1.04 18 4 -18 3.38 0.90 18 4 -18 4.35 1.21 -16 -4 18 2.19 0.68 16 -4 -18 2.57 0.43 16 -4 -18 3.09 0.92 16 4 -18 2.70 0.89 16 4 -18 2.70 1.07 14 -4 -18 2.08 0.43 -14 -4 18 2.22 0.67 14 4 -18 1.81 0.85 14 4 -18 2.68 1.09 -12 -4 18 14.08 1.36 12 -4 -18 14.55 0.83 12 -4 -18 13.02 1.45 12 4 -18 12.54 1.42 12 4 -18 9.21 1.15 10 -4 -18 -0.26 0.29 -10 -4 18 0.57 0.74 10 -4 -18 -0.45 0.77 10 4 -18 0.66 0.96 10 4 -18 0.05 0.77 -8 -4 18 0.12 0.68 8 4 -18 0.22 0.95 -6 -4 18 5.34 0.91 6 4 -18 4.26 1.09 -4 -4 18 -0.49 0.71 4 4 -18 0.83 0.94 -2 -4 18 1.80 0.85 2 4 -18 0.77 0.96 0 -4 18 13.04 1.59 0 4 -18 17.77 1.76 0 4 -18 13.25 1.52 2 -4 18 0.63 0.69 2 -4 18 -0.06 0.93 -2 4 -18 2.36 0.86 -2 4 -18 0.69 0.96 4 -4 18 2.97 0.88 4 -4 18 2.95 0.99 -4 4 -18 4.53 0.95 -4 4 -18 4.00 1.01 -23 -5 18 17.59 1.47 23 5 -18 14.96 1.35 23 5 -18 14.69 1.68 -21 -5 18 0.57 0.67 21 -5 -18 -0.13 0.94 21 5 -18 0.36 0.88 21 5 -18 0.61 1.19 -19 -5 18 8.86 0.95 19 -5 -18 8.45 1.16 19 -5 -18 9.15 0.90 19 5 -18 7.75 1.41 19 5 -18 12.74 1.67 -17 -5 18 0.07 0.71 17 -5 -18 0.17 0.86 17 -5 -18 0.17 0.38 17 5 -18 -1.26 0.87 17 5 -18 -0.21 1.08 15 -5 -18 25.45 1.17 15 -5 -18 27.32 1.81 -15 -5 18 20.12 1.68 15 5 -18 23.53 2.22 15 5 -18 29.28 2.14 13 -5 -18 1.41 0.36 -13 -5 18 1.27 0.81 13 -5 -18 1.26 0.85 13 5 -18 0.85 0.90 13 5 -18 -0.81 1.05 -11 -5 18 -0.52 0.71 11 5 -18 0.03 1.00 -9 -5 18 24.41 1.80 9 5 -18 24.29 2.14 -7 -5 18 32.89 2.07 7 5 -18 36.94 2.40 -5 -5 18 0.21 0.84 5 5 -18 -1.13 1.01 -3 -5 18 -0.90 0.86 3 5 -18 -0.55 1.07 -1 -5 18 6.34 1.08 1 5 -18 10.20 1.20 1 5 -18 7.33 1.25 1 -5 18 9.46 1.21 -1 5 -18 15.73 1.96 -1 5 -18 17.15 1.88 -18 -6 18 19.48 1.73 18 6 -18 21.48 2.53 18 6 -18 22.46 2.18 16 -6 -18 27.68 1.93 -16 -6 18 31.19 1.97 16 6 -18 31.72 2.42 16 6 -18 30.56 2.56 14 -6 -18 31.13 1.77 -14 -6 18 28.42 1.99 14 6 -18 30.35 2.36 14 6 -18 28.46 2.44 -12 -6 18 269.86 9.06 12 6 -18 267.69 9.28 -10 -6 18 138.40 5.13 10 6 -18 140.93 5.37 -8 -6 18 76.78 3.24 8 6 -18 70.20 3.44 -6 -6 18 0.31 0.80 6 6 -18 1.41 1.12 -4 -6 18 199.97 7.01 4 6 -18 199.45 7.06 -2 -6 18 98.35 4.04 2 6 -18 98.67 4.06 26 0 -19 -0.11 1.09 26 0 -19 -0.60 0.53 24 0 -19 -1.03 0.51 24 0 -19 -0.05 1.09 22 0 -19 0.30 0.54 22 0 -19 -1.20 0.94 20 0 -19 -0.75 0.91 20 0 -19 -0.47 0.52 18 0 -19 -0.74 0.53 18 0 -19 -0.48 0.92 16 0 -19 -0.40 0.92 16 0 -19 -0.89 0.54 14 0 -19 0.00 0.58 14 0 -19 0.21 0.93 12 0 -19 1.19 0.95 12 0 -19 0.23 0.60 10 0 -19 0.13 0.57 8 0 -19 0.34 0.55 8 0 -19 0.42 0.87 6 0 -19 -0.20 0.81 -6 0 19 0.29 0.50 6 0 -19 0.91 0.66 4 0 -19 -0.49 0.64 -4 0 19 0.23 0.54 -2 0 19 -0.26 0.56 2 0 -19 0.57 0.66 0 0 19 0.17 0.60 0 0 -19 -0.14 0.68 2 0 19 -0.12 0.65 -2 0 -19 0.10 0.69 -4 0 -19 0.19 0.66 4 0 19 1.34 0.73 25 -1 -19 80.94 3.00 25 -1 -19 80.89 3.63 25 1 -19 82.66 3.13 25 1 -19 82.58 3.70 23 -1 -19 -0.17 0.99 23 -1 -19 -0.22 0.48 23 1 -19 -0.92 0.99 23 1 -19 -0.83 0.58 21 -1 -19 -0.04 0.49 21 -1 -19 0.93 1.01 21 1 -19 -0.73 0.58 21 1 -19 1.96 1.00 19 -1 -19 1.62 0.52 19 -1 -19 2.75 1.02 19 1 -19 2.26 1.03 19 1 -19 1.94 0.67 17 -1 -19 37.53 2.24 17 -1 -19 38.90 1.78 17 1 -19 39.63 1.95 17 1 -19 40.34 2.38 -15 -1 19 2.71 0.58 15 -1 -19 1.75 0.54 15 -1 -19 2.45 0.95 15 1 -19 2.23 0.66 15 1 -19 2.32 1.05 13 -1 -19 12.93 1.29 13 -1 -19 14.53 1.15 -13 -1 19 13.26 1.15 13 1 -19 12.80 1.36 13 1 -19 14.99 1.37 -11 -1 19 27.94 1.50 11 -1 -19 24.51 1.38 11 -1 -19 24.75 1.88 11 1 -19 25.47 1.95 11 1 -19 25.00 1.65 -9 -1 19 15.51 1.21 9 -1 -19 15.00 1.13 9 -1 -19 12.37 1.55 9 1 -19 13.28 1.39 9 1 -19 14.65 1.70 -7 -1 19 8.91 0.88 7 -1 -19 8.28 1.07 7 1 -19 8.71 1.30 7 1 -19 12.86 1.40 -5 -1 19 18.70 1.38 5 -1 -19 18.63 1.25 5 1 -19 21.44 1.60 5 1 -19 18.33 1.71 -3 -1 19 44.04 2.02 3 1 -19 42.69 2.18 3 1 -19 42.22 2.16 1 -1 -19 0.09 0.59 -1 -1 19 0.27 0.68 1 1 -19 1.32 0.78 1 -1 19 8.41 0.93 -1 -1 -19 8.90 0.84 3 -1 19 21.15 1.59 24 -2 -19 1.35 1.04 24 -2 -19 0.79 0.52 24 2 -19 0.13 0.68 24 2 -19 1.53 1.17 22 -2 -19 24.57 2.05 22 -2 -19 22.42 1.32 22 2 -19 24.73 1.62 22 2 -19 23.08 2.17 20 -2 -19 15.94 1.12 20 -2 -19 14.05 1.42 -20 -2 19 15.77 1.20 20 2 -19 15.77 1.93 20 2 -19 15.89 1.45 -18 -2 19 19.09 1.34 18 -2 -19 21.35 1.92 18 -2 -19 20.01 1.23 18 2 -19 19.29 2.07 18 2 -19 21.02 1.56 -16 -2 19 24.13 1.45 16 -2 -19 23.27 1.28 16 -2 -19 22.27 1.91 16 2 -19 24.78 2.08 16 2 -19 23.89 1.68 14 -2 -19 18.93 1.15 14 -2 -19 18.08 1.75 -14 -2 19 19.07 1.33 14 2 -19 18.02 1.56 14 2 -19 14.93 1.55 -12 -2 19 17.54 1.33 12 -2 -19 18.78 1.14 12 -2 -19 18.53 1.68 12 2 -19 18.47 1.91 12 2 -19 17.95 1.52 -10 -2 19 50.82 2.19 10 -2 -19 51.37 1.98 10 -2 -19 47.88 2.40 10 2 -19 49.31 2.38 10 2 -19 48.84 2.55 8 -2 -19 13.50 1.52 8 -2 -19 14.17 1.46 -8 -2 19 13.53 1.27 8 2 -19 15.03 1.51 8 2 -19 12.27 1.34 6 -2 -19 12.66 0.92 -6 -2 19 11.23 1.28 6 2 -19 12.85 1.31 6 2 -19 10.87 1.14 -4 -2 19 38.22 1.88 4 -2 -19 34.71 1.53 4 2 -19 34.84 2.11 4 2 -19 33.49 2.29 -2 -2 19 55.50 2.43 2 2 -19 53.90 2.52 0 -2 19 0.62 0.75 2 -2 19 24.26 1.77 23 -3 -19 2.51 1.08 23 -3 -19 0.80 0.50 -23 -3 19 1.90 0.63 23 3 -19 0.63 1.13 23 3 -19 -0.44 0.74 -21 -3 19 7.56 0.84 21 -3 -19 9.45 1.25 21 -3 -19 8.13 0.96 21 3 -19 6.58 0.96 21 3 -19 5.86 1.33 19 -3 -19 58.20 2.25 -19 -3 19 58.56 2.45 19 -3 -19 59.19 2.86 19 3 -19 60.36 2.67 19 3 -19 57.46 3.03 -17 -3 19 13.54 1.26 17 -3 -19 12.83 1.36 17 -3 -19 13.36 1.04 17 3 -19 17.32 1.56 17 3 -19 14.92 1.55 15 -3 -19 22.42 1.93 -15 -3 19 25.15 1.54 15 -3 -19 24.51 1.25 15 3 -19 25.42 2.09 15 3 -19 24.50 1.78 -13 -3 19 6.97 0.85 13 -3 -19 7.05 0.84 13 3 -19 6.65 1.24 13 3 -19 7.20 0.97 11 -3 -19 108.87 4.03 11 -3 -19 112.31 3.69 -11 -3 19 108.82 4.00 11 3 -19 106.68 4.37 11 3 -19 108.48 4.21 -9 -3 19 2.05 0.73 9 -3 -19 2.60 0.43 9 3 -19 3.31 1.10 9 3 -19 3.67 0.86 -7 -3 19 17.65 1.48 7 3 -19 16.92 1.92 7 3 -19 15.14 1.68 -5 -3 19 3.46 0.82 5 3 -19 3.93 1.12 -3 -3 19 40.58 2.18 3 3 -19 44.69 2.42 -1 -3 19 8.41 1.05 1 3 -19 9.81 1.22 1 -3 19 8.37 1.09 20 -4 -19 18.01 1.92 -20 -4 19 17.81 1.44 20 -4 -19 20.18 1.18 20 4 -19 15.73 1.80 20 4 -19 18.02 2.23 18 -4 -19 0.24 0.44 18 -4 -19 0.34 0.99 -18 -4 19 0.10 0.60 18 4 -19 1.58 1.20 18 4 -19 -1.21 0.80 16 -4 -19 4.64 1.07 -16 -4 19 1.84 0.67 16 -4 -19 1.60 0.45 16 4 -19 1.46 0.90 16 4 -19 2.04 1.10 14 -4 -19 0.63 0.93 14 -4 -19 -0.36 0.37 -14 -4 19 -0.36 0.64 14 4 -19 -0.49 1.09 14 4 -19 0.99 0.85 12 -4 -19 12.80 0.88 12 -4 -19 13.22 1.43 -12 -4 19 10.36 1.05 12 4 -19 13.67 1.76 12 4 -19 11.55 1.46 -10 -4 19 45.76 2.33 10 4 -19 51.43 2.75 10 4 -19 49.51 2.62 -8 -4 19 5.74 1.01 8 4 -19 6.78 1.27 -6 -4 19 11.10 1.13 6 4 -19 11.44 1.42 -4 -4 19 9.36 1.12 4 4 -19 13.17 1.46 -2 -4 19 5.18 1.02 2 4 -19 7.58 1.22 0 -4 19 1.07 0.88 17 -5 -19 11.37 1.24 -17 -5 19 9.86 1.10 17 -5 -19 9.67 0.88 17 5 -19 9.08 1.50 17 5 -19 10.73 1.30 -15 -5 19 86.47 3.55 15 -5 -19 92.58 3.69 15 -5 -19 90.48 3.08 15 5 -19 94.73 3.89 15 5 -19 87.32 4.08 -13 -5 19 12.06 1.55 13 5 -19 10.43 1.52 -11 -5 19 77.27 3.36 11 5 -19 84.76 3.57 11 5 -19 82.81 3.70 -9 -5 19 4.37 0.98 9 5 -19 3.37 1.25 -7 -5 19 14.85 1.79 7 5 -19 18.86 2.16 -5 -5 19 0.04 0.93 5 5 -19 0.47 1.15 22 0 -20 6.61 1.30 22 0 -20 6.91 0.77 20 0 -20 0.77 0.59 20 0 -20 1.85 1.14 18 0 -20 -0.51 0.59 18 0 -20 0.65 1.06 16 0 -20 1.44 1.09 14 0 -20 17.71 1.41 14 0 -20 17.89 2.06 12 0 -20 15.13 1.36 12 0 -20 13.03 1.39 10 0 -20 4.62 1.19 10 0 -20 5.35 0.77 8 0 -20 1.39 0.73 6 0 -20 36.22 1.91 4 0 -20 -1.04 0.72 2 0 -20 43.92 2.18 21 -1 -20 1.03 1.11 21 -1 -20 1.11 0.56 21 1 -20 1.36 0.66 21 1 -20 0.25 1.13 19 -1 -20 1.54 0.57 19 -1 -20 0.44 1.07 19 1 -20 1.14 0.66 19 1 -20 1.96 1.14 17 -1 -20 3.19 1.19 17 -1 -20 3.99 0.65 17 1 -20 2.20 0.74 17 1 -20 3.77 1.24 15 -1 -20 23.47 2.05 15 -1 -20 23.28 1.41 15 1 -20 19.27 2.14 15 1 -20 21.64 1.64 13 -1 -20 9.34 1.34 -13 -1 20 6.91 0.76 13 -1 -20 7.32 0.79 13 1 -20 5.85 1.23 13 1 -20 6.80 0.89 -11 -1 20 15.09 1.20 11 -1 -20 9.93 1.14 11 -1 -20 11.78 1.36 11 1 -20 10.56 1.40 11 1 -20 13.24 1.43 9 -1 -20 1.88 0.64 9 -1 -20 2.45 0.87 -9 -1 20 3.83 0.72 9 1 -20 3.00 1.11 9 1 -20 2.03 0.80 7 -1 -20 19.15 1.36 -7 -1 20 21.92 1.44 7 1 -20 20.09 1.95 7 1 -20 20.18 1.68 5 -1 -20 -0.50 0.60 -5 -1 20 1.23 0.66 5 1 -20 -0.99 0.77 3 -1 -20 27.22 1.50 -3 -1 20 29.87 1.71 3 1 -20 29.50 1.99 -1 -1 20 53.77 2.38 1 1 -20 54.55 2.60 20 -2 -20 98.01 4.07 20 -2 -20 101.13 3.50 20 2 -20 93.58 4.24 20 2 -20 99.70 3.76 18 -2 -20 43.00 1.86 18 -2 -20 42.79 2.58 -18 -2 20 41.39 1.96 18 2 -20 45.68 2.67 18 2 -20 40.79 2.18 16 -2 -20 13.84 1.43 16 -2 -20 15.37 1.16 -16 -2 20 16.15 1.30 16 2 -20 13.55 1.48 16 2 -20 12.72 1.54 -14 -2 20 7.34 0.83 14 -2 -20 9.36 1.04 14 -2 -20 9.10 1.20 14 2 -20 8.08 1.30 14 2 -20 7.35 0.98 -12 -2 20 74.73 2.92 12 -2 -20 74.83 2.72 12 -2 -20 72.74 3.15 12 2 -20 69.86 3.37 12 2 -20 74.46 3.11 -10 -2 20 22.04 1.50 10 -2 -20 21.22 1.27 10 2 -20 18.88 2.12 10 2 -20 21.47 1.78 -8 -2 20 2.12 0.69 8 -2 -20 1.22 0.49 8 2 -20 -0.03 0.80 8 2 -20 3.22 1.14 -6 -2 20 2.86 0.80 6 -2 -20 2.87 0.49 6 2 -20 2.47 0.88 6 2 -20 3.56 1.15 -4 -2 20 24.81 1.70 4 2 -20 25.41 2.43 4 2 -20 26.15 1.96 2 2 -20 1.79 0.93 17 -3 -20 2.08 0.55 -17 -3 20 3.43 0.78 17 -3 -20 0.74 1.15 17 3 -20 1.43 0.88 17 3 -20 3.33 1.21 -15 -3 20 0.33 0.70 15 -3 -20 0.22 0.48 15 -3 -20 0.34 1.00 15 3 -20 1.37 1.18 15 3 -20 -0.50 0.78 -13 -3 20 9.69 1.27 13 -3 -20 8.75 0.95 13 3 -20 7.74 1.34 13 3 -20 8.53 1.07 -11 -3 20 0.90 0.70 11 -3 -20 0.51 0.41 11 3 -20 0.12 0.83 11 3 -20 -0.23 1.14 9 -3 -20 12.70 0.93 -9 -3 20 13.75 1.46 9 3 -20 17.82 2.14 9 3 -20 17.82 1.73 -7 -3 20 15.77 1.48 7 3 -20 15.83 1.57 7 3 -20 13.29 1.73 -5 -3 20 -0.83 0.74 5 3 -20 1.34 0.94 0 0 0 0.00 0.00 _exptl_absorpt_process_details 'SADABS 2014/5' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.6926 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71086 28.113 9.278 14.604 89.997 107.139 90.002 ) _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 46473 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.43916(4) -0.07673(12) 1.02071(8) 0.0132(2) Uani 1 1 d . . . . . C2 C 0.44400(4) 0.07094(12) 1.02368(7) 0.0117(2) Uani 1 1 d . . . . . C3 C 0.44137(4) 0.15283(12) 0.93988(7) 0.0113(2) Uani 1 1 d . . . . . C4 C 0.43261(4) 0.07434(13) 0.85397(8) 0.0145(2) Uani 1 1 d . . . . . H4 H 0.429760 0.123952 0.795703 0.017 Uiso 1 1 calc R U . . . C5 C 0.42819(4) -0.07221(13) 0.85358(8) 0.0158(2) Uani 1 1 d . . . . . H5 H 0.422651 -0.123025 0.794902 0.019 Uiso 1 1 calc R U . . . C6 C 0.42792(4) -0.30550(13) 0.93044(9) 0.0205(3) Uani 1 1 d . . . . . H6A H 0.418201 -0.336831 0.863421 0.031 Uiso 1 1 calc R U . . . H6B H 0.402856 -0.337643 0.960631 0.031 Uiso 1 1 calc R U . . . H6C H 0.460343 -0.347465 0.964452 0.031 Uiso 1 1 calc R U . . . C7 C 0.44205(5) -0.16221(13) 1.10874(9) 0.0193(2) Uani 1 1 d . . . . . H7A H 0.453893 -0.100239 1.165233 0.029 Uiso 1 1 calc R U . . . H7B H 0.465237 -0.242826 1.113520 0.029 Uiso 1 1 calc R U . . . H7C H 0.408913 -0.199693 1.105288 0.029 Uiso 1 1 calc R U . . . O1 O 0.45241(3) 0.13873(9) 1.10948(5) 0.01534(18) Uani 1 1 d . . . . . H1O H 0.4552(6) 0.230(2) 1.0988(12) 0.034(4) Uiso 1 1 d . . . . . O2 O 0.44709(3) 0.29148(8) 0.94658(5) 0.01268(18) Uani 1 1 d . . . . . N1 N 0.43149(3) -0.14677(10) 0.93469(7) 0.0144(2) Uani 1 1 d . . . . . C8A C 0.41139(4) 0.45227(11) 0.73380(7) 0.0107(2) Uani 1 1 d . . . . . C9A C 0.41208(4) 0.52017(11) 0.64935(7) 0.0107(2) Uani 1 1 d . . . . . C10A C 0.36733(4) 0.55132(12) 0.57936(7) 0.0126(2) Uani 1 1 d . . . . . C11A C 0.32198(4) 0.51724(13) 0.59421(8) 0.0159(2) Uani 1 1 d . . . . . H11A H 0.291544 0.539665 0.546996 0.019 Uiso 1 1 calc R U . . . C12A C 0.32171(4) 0.44987(13) 0.67907(8) 0.0168(2) Uani 1 1 d . . . . . H12A H 0.290803 0.426236 0.689604 0.020 Uiso 1 1 calc R U . . . C13A C 0.36601(4) 0.41654(12) 0.74881(8) 0.0142(2) Uani 1 1 d . . . . . H13A H 0.365352 0.369731 0.806273 0.017 Uiso 1 1 calc R U . . . O3A O 0.45640(3) 0.42227(8) 0.79924(5) 0.01282(18) Uani 1 1 d . . . . . H2O H 0.4516(7) 0.374(2) 0.8531(13) 0.043(5) Uiso 1 1 d . . . . . O4A O 0.45549(3) 0.56065(9) 0.63061(6) 0.01373(18) Uani 1 1 d . . . . . H3O H 0.4815(7) 0.5131(19) 0.6648(13) 0.037(5) Uiso 1 1 d . . . . . O5A O 0.36726(3) 0.61355(9) 0.49454(5) 0.01565(18) Uani 1 1 d . . . . . H40 H 0.3971(7) 0.629(2) 0.4928(13) 0.039(5) Uiso 1 1 d . . . . . C8B C 0.30615(4) 1.02767(13) 0.28780(8) 0.0172(2) Uani 1 1 d . . . . . C9B C 0.30945(4) 0.94795(13) 0.37025(8) 0.0148(2) Uani 1 1 d . . . . . C10B C 0.30958(4) 1.01835(13) 0.45470(8) 0.0171(2) Uani 1 1 d . . . . . C11B C 0.30578(4) 1.16756(14) 0.45566(9) 0.0213(3) Uani 1 1 d . . . . . H11B H 0.305663 1.216281 0.512810 0.026 Uiso 1 1 calc R U . . . C12B C 0.30212(4) 1.24557(14) 0.37222(10) 0.0234(3) Uani 1 1 d . . . . . H12B H 0.299365 1.347647 0.373056 0.028 Uiso 1 1 calc R U . . . C13B C 0.30244(4) 1.17663(14) 0.28774(9) 0.0217(3) Uani 1 1 d . . . . . H13B H 0.300172 1.230551 0.231318 0.026 Uiso 1 1 calc R U . . . O3B O 0.30700(3) 0.95430(11) 0.20586(6) 0.0233(2) Uani 1 1 d . . . . . H5O H 0.3088(7) 0.861(2) 0.2211(14) 0.047(5) Uiso 1 1 d . . . . . O4B O 0.31178(3) 0.80175(9) 0.36250(6) 0.01821(19) Uani 1 1 d . . . . . H6O H 0.3236(7) 0.760(2) 0.4197(15) 0.048(5) Uiso 1 1 d . . . . . O5B O 0.31351(3) 0.92959(10) 0.53142(6) 0.0233(2) Uani 1 1 d . . . . . H7O H 0.3116(7) 0.978(2) 0.5838(15) 0.049(5) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0099(5) 0.0151(5) 0.0152(5) 0.0005(4) 0.0047(4) 0.0009(4) C2 0.0098(5) 0.0148(5) 0.0111(5) -0.0007(4) 0.0040(4) 0.0011(4) C3 0.0079(5) 0.0137(5) 0.0127(5) 0.0006(4) 0.0038(4) 0.0014(4) C4 0.0144(5) 0.0186(6) 0.0110(5) 0.0007(4) 0.0046(4) 0.0010(4) C5 0.0138(5) 0.0199(6) 0.0136(5) -0.0043(4) 0.0037(4) 0.0007(4) C6 0.0202(6) 0.0124(6) 0.0279(6) -0.0038(5) 0.0052(5) 0.0003(4) C7 0.0232(6) 0.0159(6) 0.0209(6) 0.0050(4) 0.0099(5) 0.0015(5) O1 0.0226(4) 0.0143(4) 0.0099(4) -0.0003(3) 0.0059(3) 0.0006(3) O2 0.0149(4) 0.0119(4) 0.0120(4) 0.0008(3) 0.0051(3) -0.0004(3) N1 0.0131(4) 0.0126(5) 0.0179(5) -0.0021(4) 0.0049(4) 0.0002(3) C8A 0.0105(5) 0.0097(5) 0.0112(5) -0.0017(4) 0.0020(4) 0.0005(4) C9A 0.0099(5) 0.0102(5) 0.0130(5) -0.0012(4) 0.0049(4) -0.0002(4) C10A 0.0142(5) 0.0119(5) 0.0116(5) 0.0009(4) 0.0036(4) 0.0008(4) C11A 0.0107(5) 0.0201(6) 0.0155(5) 0.0014(4) 0.0015(4) 0.0007(4) C12A 0.0115(5) 0.0204(6) 0.0196(6) 0.0007(4) 0.0062(4) -0.0023(4) C13A 0.0148(5) 0.0162(5) 0.0129(5) 0.0018(4) 0.0061(4) -0.0016(4) O3A 0.0101(4) 0.0170(4) 0.0108(4) 0.0035(3) 0.0020(3) -0.0002(3) O4A 0.0097(4) 0.0170(4) 0.0153(4) 0.0066(3) 0.0049(3) 0.0013(3) O5A 0.0125(4) 0.0218(4) 0.0124(4) 0.0062(3) 0.0033(3) 0.0016(3) C8B 0.0105(5) 0.0247(6) 0.0159(5) 0.0021(5) 0.0032(4) 0.0009(4) C9B 0.0095(5) 0.0177(6) 0.0165(5) 0.0013(4) 0.0026(4) 0.0024(4) C10B 0.0112(5) 0.0231(6) 0.0166(5) 0.0005(5) 0.0036(4) 0.0020(4) C11B 0.0138(5) 0.0235(6) 0.0260(6) -0.0058(5) 0.0050(5) 0.0006(5) C12B 0.0144(5) 0.0174(6) 0.0368(7) 0.0003(5) 0.0049(5) 0.0005(5) C13B 0.0138(5) 0.0235(6) 0.0261(6) 0.0085(5) 0.0034(5) 0.0005(5) O3B 0.0299(5) 0.0261(5) 0.0146(4) 0.0040(4) 0.0078(3) 0.0000(4) O4B 0.0239(4) 0.0180(4) 0.0124(4) 0.0018(3) 0.0049(3) 0.0056(3) O5B 0.0325(5) 0.0255(5) 0.0134(4) -0.0002(3) 0.0091(4) 0.0049(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 C2 119.14(10) . . ? N1 C1 C7 119.42(10) . . ? C2 C1 C7 121.44(10) . . ? O1 C2 C1 118.57(9) . . ? O1 C2 C3 119.82(10) . . ? C1 C2 C3 121.60(10) . . ? O2 C3 C4 124.42(10) . . ? O2 C3 C2 119.35(9) . . ? C4 C3 C2 116.23(10) . . ? C5 C4 C3 120.68(10) . . ? C5 C4 H4 119.7 . . ? C3 C4 H4 119.7 . . ? N1 C5 C4 121.54(10) . . ? N1 C5 H5 119.2 . . ? C4 C5 H5 119.2 . . ? N1 C6 H6A 109.5 . . ? N1 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? N1 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C1 C7 H7A 109.5 . . ? C1 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C1 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C2 O1 H1O 106.6(11) . . ? C5 N1 C1 120.80(10) . . ? C5 N1 C6 119.15(10) . . ? C1 N1 C6 120.03(10) . . ? O3A C8A C9A 117.44(9) . . ? O3A C8A C13A 122.65(9) . . ? C9A C8A C13A 119.92(9) . . ? O4A C9A C8A 122.93(9) . . ? O4A C9A C10A 117.11(9) . . ? C8A C9A C10A 119.95(9) . . ? O5A C10A C11A 118.71(9) . . ? O5A C10A C9A 120.84(9) . . ? C11A C10A C9A 120.44(10) . . ? C10A C11A C12A 119.13(10) . . ? C10A C11A H11A 120.4 . . ? C12A C11A H11A 120.4 . . ? C11A C12A C13A 121.01(10) . . ? C11A C12A H12A 119.5 . . ? C13A C12A H12A 119.5 . . ? C12A C13A C8A 119.55(10) . . ? C12A C13A H13A 120.2 . . ? C8A C13A H13A 120.2 . . ? C8A O3A H2O 110.4(11) . . ? C9A O4A H3O 112.8(12) . . ? C10A O5A H40 110.9(12) . . ? O3B C8B C13B 120.69(11) . . ? O3B C8B C9B 118.27(11) . . ? C13B C8B C9B 121.04(11) . . ? O4B C9B C8B 116.64(10) . . ? O4B C9B C10B 123.44(10) . . ? C8B C9B C10B 119.91(11) . . ? O5B C10B C11B 125.39(11) . . ? O5B C10B C9B 114.93(10) . . ? C11B C10B C9B 119.68(11) . . ? C10B C11B C12B 119.61(11) . . ? C10B C11B H11B 120.2 . . ? C12B C11B H11B 120.2 . . ? C13B C12B C11B 121.23(12) . . ? C13B C12B H12B 119.4 . . ? C11B C12B H12B 119.4 . . ? C8B C13B C12B 118.51(11) . . ? C8B C13B H13B 120.7 . . ? C12B C13B H13B 120.7 . . ? C8B O3B H5O 106.0(12) . . ? C9B O4B H6O 111.4(13) . . ? C10B O5B H7O 112.4(13) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N1 1.3741(14) . ? C1 C2 1.3753(16) . ? C1 C7 1.4924(15) . ? C2 O1 1.3593(13) . ? C2 C3 1.4238(15) . ? C3 O2 1.2957(14) . ? C3 C4 1.4084(15) . ? C4 C5 1.3643(17) . ? C4 H4 0.9500 . ? C5 N1 1.3513(15) . ? C5 H5 0.9500 . ? C6 N1 1.4752(15) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? O1 H1O 0.872(19) . ? C8A O3A 1.3701(12) . ? C8A C9A 1.3901(15) . ? C8A C13A 1.3940(15) . ? C9A O4A 1.3769(12) . ? C9A C10A 1.3969(15) . ? C10A O5A 1.3662(13) . ? C10A C11A 1.3888(15) . ? C11A C12A 1.3901(16) . ? C11A H11A 0.9500 . ? C12A C13A 1.3909(16) . ? C12A H12A 0.9500 . ? C13A H13A 0.9500 . ? O3A H2O 0.95(2) . ? O4A H3O 0.872(19) . ? O5A H40 0.858(19) . ? C8B O3B 1.3831(15) . ? C8B C13B 1.3850(18) . ? C8B C9B 1.3928(16) . ? C9B O4B 1.3634(14) . ? C9B C10B 1.3947(16) . ? C10B O5B 1.3684(15) . ? C10B C11B 1.3880(18) . ? C11B C12B 1.3950(19) . ? C11B H11B 0.9500 . ? C12B C13B 1.3920(19) . ? C12B H12B 0.9500 . ? C13B H13B 0.9500 . ? O3B H5O 0.89(2) . ? O4B H6O 0.89(2) . ? O5B H7O 0.91(2) . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag O1 H1O O4A 0.872(19) 1.992(19) 2.8029(12) 154(2) 6_566 yes O3A H2O O2 0.95(2) 1.60(2) 2.5498(10) 177(2) . yes O4A H3O O3A 0.872(19) 1.868(19) 2.7059(11) 161(2) 2_656 yes O5A H40 O2 0.858(19) 1.877(19) 2.6846(11) 156(2) 6_565 yes O3B H5O O4B 0.89(2) 2.11(2) 2.6595(12) 119(2) . yes O4B H6O O5A 0.89(2) 1.94(2) 2.7249(11) 146(2) . yes O5B H7O O3B 0.91(2) 1.93(2) 2.8213(12) 169(2) 6_576 yes C6 H6C O2 0.98 2.59 3.4416(14) 145 5_657 yes C13A H13A O4B 0.95 2.49 3.2642(13) 139 6_566 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C1 C2 O1 -178.89(9) . . . . ? C7 C1 C2 O1 1.11(15) . . . . ? N1 C1 C2 C3 -0.14(15) . . . . ? C7 C1 C2 C3 179.86(9) . . . . ? O1 C2 C3 O2 0.05(14) . . . . ? C1 C2 C3 O2 -178.69(9) . . . . ? O1 C2 C3 C4 179.91(9) . . . . ? C1 C2 C3 C4 1.17(15) . . . . ? O2 C3 C4 C5 178.42(10) . . . . ? C2 C3 C4 C5 -1.43(15) . . . . ? C3 C4 C5 N1 0.69(17) . . . . ? C4 C5 N1 C1 0.43(16) . . . . ? C4 C5 N1 C6 -178.18(10) . . . . ? C2 C1 N1 C5 -0.69(15) . . . . ? C7 C1 N1 C5 179.31(9) . . . . ? C2 C1 N1 C6 177.90(9) . . . . ? C7 C1 N1 C6 -2.10(15) . . . . ? O3A C8A C9A O4A -1.61(15) . . . . ? C13A C8A C9A O4A 178.86(10) . . . . ? O3A C8A C9A C10A 178.97(9) . . . . ? C13A C8A C9A C10A -0.56(15) . . . . ? O4A C9A C10A O5A 2.79(15) . . . . ? C8A C9A C10A O5A -177.76(9) . . . . ? O4A C9A C10A C11A -178.29(10) . . . . ? C8A C9A C10A C11A 1.16(16) . . . . ? O5A C10A C11A C12A 178.05(10) . . . . ? C9A C10A C11A C12A -0.90(17) . . . . ? C10A C11A C12A C13A 0.05(17) . . . . ? C11A C12A C13A C8A 0.55(17) . . . . ? O3A C8A C13A C12A -179.79(10) . . . . ? C9A C8A C13A C12A -0.29(16) . . . . ? O3B C8B C9B O4B -1.93(15) . . . . ? C13B C8B C9B O4B 178.50(10) . . . . ? O3B C8B C9B C10B 178.90(10) . . . . ? C13B C8B C9B C10B -0.67(16) . . . . ? O4B C9B C10B O5B 1.57(15) . . . . ? C8B C9B C10B O5B -179.32(9) . . . . ? O4B C9B C10B C11B -178.31(10) . . . . ? C8B C9B C10B C11B 0.81(16) . . . . ? O5B C10B C11B C12B 179.81(10) . . . . ? C9B C10B C11B C12B -0.33(17) . . . . ? C10B C11B C12B C13B -0.30(17) . . . . ? O3B C8B C13B C12B -179.51(10) . . . . ? C9B C8B C13B C12B 0.05(17) . . . . ? C11B C12B C13B C8B 0.44(17) . . . . ? _cod_database_fobs_code 2022898