#------------------------------------------------------------------------------ #$Date: 2022-07-27 03:06:56 +0100 (Wed, 27 Jul 2022) $ #$Revision: 276956 $ #$URL: svn://www.crystallography.net/cod/cif/2/24/41/2244131.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_2244131 loop_ _publ_author_name 'Shankara Prasad, Holehundi J.' Devaraju Vinaya 'Yathirajan, Hemmige S.' 'Parkin, Sean R.' 'Glidewell, Christopher' _publ_section_title ; Syntheses and crystal structures of 4-(4-nitrophenyl)piperazin-1-ium benzoate monohydrate and 4-(4-nitrophenyl)piperazin-1-ium 2-carboxy-4,6-dinitrophenolate ; _journal_coeditor_code HB8030 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first ; ; _journal_paper_doi 10.1107/S2056989022007472 _journal_volume 78 _journal_year 2022 _chemical_formula_iupac 'C10 H14 N3 O2 +, C7 H5 O2 -, H2 O' _chemical_formula_moiety 'C10 H14 N3 O2 +, C7 H5 O2 -, H2 O' _chemical_formula_sum 'C17 H21 N3 O5' _chemical_formula_weight 347.37 _chemical_name_systematic ; 4-(4-Nitrophenyl)piperazin-1-ium benzoate monohydrate ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_method SHELXL-2014 _cell_angle_alpha 78.894(2) _cell_angle_beta 85.870(3) _cell_angle_gamma 83.668(2) _cell_formula_units_Z 2 _cell_length_a 6.0768(3) _cell_length_b 7.4427(4) _cell_length_c 18.4737(9) _cell_measurement_reflns_used 3737 _cell_measurement_temperature 90(2) _cell_measurement_theta_max 27.558 _cell_measurement_theta_min 2.250 _cell_volume 813.77(7) _computing_cell_refinement ; APEX3 (Bruker, 2016) ; _computing_data_collection ; APEX3 (Bruker, 2016) ; _computing_data_reduction ; APEX3 (Bruker, 2016) ; _computing_molecular_graphics ; PLATON (Spek, 2020) ; _computing_publication_material ; SHELXL2014 (Sheldrick, 2015b) and PLATON (Spek, 2020) ; _computing_structure_refinement ; SHELXL2014 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2014/5 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 90(2) _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator 'multilayer mirror' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0655 _diffrn_reflns_av_unetI/netI 0.0390 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 27142 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.558 _diffrn_reflns_theta_min 2.250 _diffrn_source microsource _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.106 _exptl_absorpt_correction_T_max 0.971 _exptl_absorpt_correction_T_min 0.912 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour 'pale yellow' _exptl_crystal_density_diffrn 1.418 _exptl_crystal_description block _exptl_crystal_F_000 368 _exptl_crystal_size_max 0.240 _exptl_crystal_size_mid 0.220 _exptl_crystal_size_min 0.170 _refine_diff_density_max 0.254 _refine_diff_density_min -0.196 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 238 _refine_ls_number_reflns 3737 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.040 _refine_ls_R_factor_all 0.0450 _refine_ls_R_factor_gt 0.0355 _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^)+(0.0300P)^2^+0.2902P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0850 _refine_ls_wR_factor_ref 0.0911 _reflns_number_gt 3164 _reflns_number_total 3737 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file hb8030sup1.cif _cod_data_source_block I _cod_database_code 2244131 _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 0.975 _shelx_estimated_absorpt_t_max 0.982 _shelx_hkl_file ; -1 0 0 642.569 43.9925 6 -1 0 0 677.067 44.3746 2 -1 0 0 503.068 44.5184 2 -1 0 0 600.369 44.3145 3 -1 0 0 535.535 44.5080 4 -1 0 0 612.017 43.2168 5 -1 0 0 550.952 44.3045 6 1 0 0 666.345 43.2256 5 1 0 0 579.931 44.6989 2 1 0 0 666.368 45.1863 2 1 0 0 646.054 44.4882 3 1 0 0 588.664 44.6988 4 1 0 0 554.206 43.7227 6 1 0 0 539.774 44.1494 6 -2 0 0 544.463 39.9120 6 -2 0 0 516.982 41.2715 4 -2 0 0 520.376 40.9096 6 -2 0 0 513.290 40.3042 3 -2 0 0 479.697 41.1802 2 -2 0 0 544.077 40.4236 2 2 0 0 461.242 37.8674 5 2 0 0 490.801 40.2151 6 2 0 0 512.445 41.1226 4 2 0 0 497.679 40.3785 3 2 0 0 540.874 41.8015 2 2 0 0 557.335 38.4520 6 2 0 0 519.630 41.2619 2 -3 0 0 575.213 47.0476 3 -3 0 0 617.449 48.9404 4 -3 0 0 642.578 48.6045 6 -3 0 0 633.835 46.7197 6 -3 0 0 566.618 48.3791 2 3 0 0 557.301 45.3646 6 3 0 0 508.698 47.4202 3 3 0 0 624.349 49.2424 6 3 0 0 649.209 49.7164 2 3 0 0 559.764 48.1203 2 3 0 0 549.196 43.3984 5 3 0 0 610.116 50.6971 4 -4 0 0 72.1906 12.7964 3 -4 0 0 89.4365 13.8576 6 -4 0 0 95.8254 12.8538 6 -4 0 0 69.3125 12.5010 4 -4 0 0 65.7278 12.2223 2 -4 0 0 78.7472 13.1715 2 4 0 0 83.2816 13.8262 4 4 0 0 89.4244 7.99355 5 4 0 0 78.2694 12.5719 6 4 0 0 75.8549 12.3881 3 4 0 0 91.7248 13.5395 2 4 0 0 81.8791 14.2430 2 4 0 0 67.9904 9.99535 6 -5 0 0 529.447 47.3038 2 -5 0 0 541.917 47.8081 2 -5 0 0 485.144 43.2834 6 -5 0 0 434.367 44.1141 3 -5 0 0 427.293 45.5919 4 -5 0 0 485.583 45.7114 6 5 0 0 516.931 40.9500 6 5 0 0 498.608 46.7456 2 5 0 0 515.309 45.2066 3 5 0 0 482.989 45.4340 4 5 0 0 503.164 37.1416 5 5 0 0 470.184 43.4725 6 -6 0 0 5.59306 6.97350 2 -6 0 0 9.10798 9.23676 2 -6 0 0 8.70023 8.87029 6 -6 0 0 4.16305 7.08043 4 6 0 0 9.43454 6.05331 6 6 0 0 5.89990 10.4470 2 6 0 0 13.9605 11.1235 4 6 0 0 22.2302 10.0491 6 -7 0 0 21.8378 9.84123 2 -7 0 0 3.93785 12.9827 2 -7 0 0 8.58738 12.4342 6 -7 0 0 24.0092 12.8096 4 7 0 0 12.4142 8.03584 6 7 0 0 8.48041 17.8915 6 7 0 0 23.6338 14.4185 2 7 -1 0 -2.4836 7.26816 6 7 -1 0 8.25052 9.02271 3 7 -1 0 1.95198 13.2043 2 -7 1 0 2.34439 11.5785 4 -7 1 0 17.6714 13.3160 2 -7 1 0 16.5301 12.7616 6 -7 1 0 19.8227 18.3217 2 6 -1 0 49.5642 12.9362 3 6 -1 0 43.1967 5.97607 5 6 -1 0 38.7846 12.5186 6 6 -1 0 46.0261 10.9706 6 6 -1 0 35.1468 11.9045 2 6 -1 0 40.8497 6.94941 5 -6 1 0 32.3059 14.5651 2 -6 1 0 43.9656 12.9041 2 -6 1 0 44.8621 14.7257 4 -6 1 0 45.5817 13.2849 6 5 -1 0 137.504 18.7472 3 5 -1 0 137.684 13.1739 5 5 -1 0 142.728 21.2725 4 5 -1 0 138.739 21.4000 2 5 -1 0 149.731 16.7355 6 5 -1 0 141.642 19.6393 6 5 -1 0 124.076 20.0456 2 -5 1 0 126.728 17.6681 6 -5 1 0 130.757 20.5769 2 -5 1 0 136.989 20.0046 2 -5 1 0 158.876 19.7934 3 -5 1 0 141.608 20.7739 6 -5 1 0 139.629 20.3247 4 4 -1 0 1153.61 81.0184 6 4 -1 0 885.087 84.1763 4 4 -1 0 1072.16 85.2874 2 4 -1 0 1096.34 85.2182 2 4 -1 0 1049.62 82.5668 6 4 -1 0 1049.06 82.2443 3 4 -1 0 1044.34 77.9925 5 -4 1 0 1007.90 85.1584 2 -4 1 0 979.760 84.3274 6 -4 1 0 1091.10 85.7337 4 -4 1 0 1069.56 81.7656 6 -4 1 0 1072.95 81.9199 3 -4 1 0 1120.72 86.1248 2 3 -1 0 19.2396 3.96489 5 3 -1 0 20.9697 5.52207 3 3 -1 0 23.9502 6.29499 6 3 -1 0 16.4570 5.48287 2 3 -1 0 8.40612 5.53586 4 3 -1 0 19.5046 5.17771 6 3 -1 0 25.2335 6.61089 2 -3 1 0 13.0891 5.84901 6 -3 1 0 13.0915 4.79226 6 -3 1 0 14.9878 6.11240 4 -3 1 0 19.6408 6.42251 2 -3 1 0 15.8656 5.15212 3 -3 1 0 5.50962 4.06259 2 2 -1 0 342.905 28.9435 6 2 -1 0 332.708 28.3190 3 2 -1 0 381.377 30.3225 2 2 -1 0 397.732 30.6502 4 2 -1 0 354.088 27.9465 6 -2 1 0 297.242 29.5769 2 -2 1 0 342.245 27.9278 3 -2 1 0 326.991 30.4241 4 -2 1 0 304.077 29.9023 2 -2 1 0 374.054 29.5126 6 -2 1 0 389.924 28.4339 6 0 -1 0 360.485 30.9424 2 0 -1 0 416.995 31.1062 6 0 -1 0 382.071 31.0193 2 0 -1 0 440.672 32.1357 5 0 -1 0 451.730 30.9564 4 0 -1 0 441.323 30.6831 6 0 1 0 406.649 31.0283 2 0 1 0 365.113 30.4667 6 0 1 0 392.846 30.8253 4 0 1 0 461.866 30.6193 2 0 1 0 467.339 31.2372 6 -1 -1 0 1920.30 130.671 2 -1 -1 0 1797.37 132.666 6 -1 -1 0 1792.10 132.234 6 -1 -1 0 1887.90 132.762 5 -1 -1 0 1834.07 131.672 4 -1 -1 0 1806.86 133.171 2 1 1 0 1763.40 131.989 6 1 1 0 1819.96 132.459 6 1 1 0 1943.14 130.531 2 1 1 0 1825.08 131.697 4 1 1 0 1749.08 133.128 2 1 1 0 1910.50 132.954 5 -2 -1 0 3208.65 221.022 6 -2 -1 0 3115.29 227.154 2 -2 -1 0 3514.62 220.211 6 -2 -1 0 3171.16 222.653 4 -2 -1 0 3036.16 224.314 5 -2 -1 0 3063.12 226.918 3 -2 -1 0 2948.11 226.896 2 2 1 0 3186.63 226.947 2 2 1 0 3038.05 224.722 5 2 1 0 2994.22 225.575 4 2 1 0 3137.82 225.641 6 2 1 0 3033.41 224.631 6 -3 -1 0 201.696 18.6548 3 -3 -1 0 202.305 19.2813 2 -3 -1 0 182.434 14.9046 5 -3 -1 0 178.614 18.0771 6 -3 -1 0 163.173 17.2975 4 -3 -1 0 157.157 16.7645 6 -3 -1 0 177.169 19.0866 2 3 1 0 159.861 18.4722 2 3 1 0 172.444 18.2015 2 3 1 0 175.462 17.1370 6 3 1 0 154.377 15.4639 6 3 1 0 192.099 15.1762 5 3 1 0 190.715 17.5864 4 -4 -1 0 2.03191 1.93986 5 -4 -1 0 5.24904 4.80474 4 -4 -1 0 -1.2656 3.17513 2 -4 -1 0 6.56601 4.91365 6 -4 -1 0 16.1956 5.58397 6 -4 -1 0 0.68720 5.15871 3 -4 -1 0 1.90962 5.51162 2 4 1 0 6.05306 4.03752 2 4 1 0 3.84563 4.30327 6 4 1 0 -0.7374 4.66640 4 4 1 0 0.91778 2.16242 5 4 1 0 8.80896 3.79087 6 4 1 0 15.3431 6.94423 2 -5 -1 0 282.528 28.7463 4 -5 -1 0 272.557 29.4461 6 -5 -1 0 251.658 28.9984 2 -5 -1 0 234.617 28.3431 3 -5 -1 0 287.870 28.2741 6 5 1 0 276.704 21.2271 5 5 1 0 252.897 25.9700 6 5 1 0 237.116 27.9342 2 5 1 0 274.321 28.5528 4 -6 -1 0 35.8317 12.9464 2 -6 -1 0 40.5518 13.8976 6 -6 -1 0 44.5019 14.3568 2 -6 -1 0 57.8296 13.6161 4 6 1 0 62.7098 14.8465 2 6 1 0 40.0941 12.4516 6 6 1 0 46.7763 13.2313 4 -7 -1 0 25.5519 14.1620 6 -7 -1 0 16.1567 18.8129 2 -7 -1 0 48.9171 14.9748 4 -7 -1 0 64.2627 15.2897 2 7 1 0 13.4236 7.13077 6 7 1 0 24.8962 13.1134 6 7 1 0 41.4182 16.6121 2 7 -2 0 206.417 19.2847 5 7 -2 0 211.128 29.7411 3 7 -2 0 212.501 27.1993 6 7 -2 0 267.480 36.0102 2 -7 2 0 186.039 33.6303 2 -7 2 0 318.225 38.3371 4 -7 2 0 236.605 34.5801 6 6 -2 0 19.5255 8.77773 3 6 -2 0 12.8791 10.3744 2 6 -2 0 29.1554 9.28191 6 6 -2 0 13.6426 5.31906 5 -6 2 0 25.7484 10.4284 6 -6 2 0 11.5261 11.7759 4 -6 2 0 24.0797 11.4039 2 5 -2 0 25.1431 6.53495 5 5 -2 0 14.9525 9.16031 6 5 -2 0 15.0654 7.33384 6 5 -2 0 14.8446 10.7786 2 5 -2 0 30.0406 8.83635 3 5 -2 0 18.1382 8.18749 4 5 -2 0 23.1889 9.26755 2 -5 2 0 16.2647 7.96080 3 -5 2 0 6.35327 7.75953 2 -5 2 0 12.2259 7.40932 6 -5 2 0 20.0716 9.10191 4 -5 2 0 26.9992 10.3692 2 4 -2 0 9.09493 4.25976 6 4 -2 0 -0.7549 2.89947 5 4 -2 0 8.63543 7.42862 4 4 -2 0 4.79216 6.83468 2 4 -2 0 14.3292 7.51383 6 4 -2 0 4.24134 4.29546 3 -4 2 0 5.28068 5.58933 4 -4 2 0 8.38571 5.45433 2 -4 2 0 8.39419 4.72511 3 -4 2 0 14.1610 7.17083 6 -4 2 0 1.79857 4.06856 2 3 -2 0 108.450 14.0519 6 3 -2 0 109.335 14.9829 2 3 -2 0 106.339 12.4280 6 3 -2 0 88.7240 13.7737 4 3 -2 0 128.174 15.3031 2 3 -2 0 95.8433 12.2376 3 -3 2 0 94.6493 13.0451 6 -3 2 0 102.509 14.5809 4 -3 2 0 89.0977 11.7469 3 -3 2 0 87.7089 12.1010 6 2 -2 0 283.012 24.4153 2 2 -2 0 277.906 24.5513 2 2 -2 0 236.453 21.4739 3 2 -2 0 236.580 21.6471 6 -2 2 0 246.572 23.2070 6 -2 2 0 212.193 23.0015 2 -2 2 0 232.394 21.2627 3 -2 2 0 223.009 23.7760 4 -2 2 0 318.808 25.5598 2 1 -2 0 73.2560 9.18697 6 1 -2 0 94.8187 9.00829 3 1 -2 0 83.8172 10.0503 2 1 -2 0 88.5142 10.1539 2 1 -2 0 88.7692 8.65444 6 1 -2 0 95.2362 10.1223 4 -1 2 0 82.2473 10.0083 4 -1 2 0 92.2224 9.78379 2 -1 2 0 69.4000 8.16970 3 -1 2 0 74.1479 9.52660 6 -1 2 0 68.1130 8.11522 6 -1 2 0 85.7373 10.0851 2 -2 -2 0 1114.34 88.7481 5 -2 -2 0 1304.19 89.5719 2 -2 -2 0 1177.49 88.5336 6 -2 -2 0 1097.61 88.2190 6 -2 -2 0 1078.07 89.6616 2 2 2 0 1170.06 88.7526 5 2 2 0 1258.93 86.0214 4 2 2 0 1259.78 89.0334 2 2 2 0 1215.92 87.4254 6 2 2 0 1211.27 89.5559 2 2 2 0 1212.74 86.7608 6 -3 -2 0 906.478 78.1823 2 -3 -2 0 1041.07 74.7121 5 -3 -2 0 1022.17 76.5222 6 -3 -2 0 959.595 75.3015 4 -3 -2 0 1078.00 78.3302 2 -3 -2 0 996.412 79.0260 3 3 2 0 1045.91 79.3075 2 3 2 0 1047.93 76.3888 5 3 2 0 1023.19 74.5941 6 3 2 0 985.691 75.5427 6 3 2 0 998.641 77.7865 2 3 2 0 982.828 75.3401 4 -4 -2 0 58.6245 13.4673 2 -4 -2 0 77.1770 10.6750 4 -4 -2 0 74.9586 11.6157 6 -4 -2 0 70.7522 8.26831 5 -4 -2 0 75.4890 11.6049 6 -4 -2 0 78.3733 12.1740 2 -4 -2 0 85.1064 14.6277 3 4 2 0 78.8802 9.42875 5 4 2 0 78.7600 13.8153 2 4 2 0 57.7957 8.53036 6 4 2 0 76.5219 11.5350 2 4 2 0 72.2989 10.3150 4 4 2 0 87.7763 10.3600 6 -5 -2 0 387.314 36.6437 6 -5 -2 0 425.288 36.5595 4 -5 -2 0 376.973 30.9858 5 -5 -2 0 381.305 38.8539 2 -5 -2 0 372.639 40.0109 2 -5 -2 0 416.920 38.7669 6 5 2 0 384.953 35.3238 4 5 2 0 418.954 38.5815 2 5 2 0 385.427 31.6882 6 -6 -2 0 9.13551 8.79097 2 -6 -2 0 16.9827 9.78881 6 -6 -2 0 17.8188 9.86724 2 6 2 0 16.8363 9.89886 2 6 2 0 7.33169 6.40948 6 6 2 0 32.2443 11.5953 4 6 2 0 2.95618 4.24695 6 -7 -2 0 29.8271 14.7575 6 -7 -2 0 33.0336 15.4387 2 -7 -2 0 21.5318 20.8219 2 7 2 0 32.4374 14.1295 4 7 2 0 55.0692 16.0474 2 7 -3 0 27.1260 13.4372 3 7 -3 0 49.1721 11.5613 5 7 -3 0 46.6014 13.1627 5 7 -3 0 46.3867 19.0795 2 7 -3 0 52.5439 14.5276 6 -7 3 0 63.4738 18.7030 2 -7 3 0 55.0722 18.5526 4 -7 3 0 34.7116 16.8544 6 6 -3 0 10.6638 8.17579 5 6 -3 0 1.65853 10.7163 2 6 -3 0 4.63563 6.19847 6 6 -3 0 13.3546 6.11035 5 -6 3 0 -5.6542 9.59995 6 -6 3 0 -2.4875 9.11693 2 -6 3 0 1.71213 7.67686 4 -6 3 0 5.16772 9.98348 2 5 -3 0 273.634 30.6807 3 5 -3 0 261.237 28.5490 5 5 -3 0 361.879 37.3454 2 5 -3 0 258.977 29.1260 5 5 -3 0 358.052 31.8974 6 -5 3 0 274.571 33.1370 6 -5 3 0 288.373 33.9763 2 -5 3 0 358.618 31.3637 3 -5 3 0 343.394 37.7164 2 -5 3 0 312.608 36.3673 4 4 -3 0 94.5909 16.6892 2 4 -3 0 96.3301 16.2226 4 4 -3 0 77.6707 11.9804 6 4 -3 0 68.1268 13.6299 2 4 -3 0 78.1089 11.8919 3 -4 3 0 76.9153 12.8520 3 -4 3 0 94.1406 14.6975 6 -4 3 0 98.6188 17.3765 2 -4 3 0 82.1122 12.3320 6 -4 3 0 105.626 17.9698 2 -4 3 0 76.7675 16.1186 4 3 -3 0 346.793 31.7075 6 3 -3 0 350.562 33.4789 4 3 -3 0 393.898 34.7540 2 3 -3 0 339.541 30.4654 3 3 -3 0 427.981 31.7829 6 3 -3 0 250.075 31.5240 2 -3 3 0 285.195 32.1315 2 -3 3 0 282.296 28.9405 3 -3 3 0 337.400 33.5786 2 -3 3 0 394.289 35.5965 4 -3 3 0 344.487 32.0835 6 -3 3 0 349.108 29.7574 6 2 -3 0 48.7969 9.80329 2 2 -3 0 43.8213 7.54291 3 2 -3 0 44.1599 9.29940 6 2 -3 0 42.2070 9.50677 2 2 -3 0 24.9242 8.33453 4 -2 3 0 45.9217 9.44323 2 -2 3 0 50.1722 9.27290 4 -2 3 0 54.9876 7.27534 3 -2 3 0 41.1734 9.44259 2 -2 3 0 43.5558 8.64359 6 -2 3 0 52.4987 7.27611 6 1 -3 0 2833.27 207.582 2 1 -3 0 2917.87 208.345 2 1 -3 0 2945.03 204.967 4 1 -3 0 3121.52 206.812 5 1 -3 0 2870.87 206.210 3 1 -3 0 2902.53 205.644 6 -1 3 0 2673.04 206.933 6 -1 3 0 2650.31 204.658 6 -1 3 0 2911.81 205.460 4 -1 3 0 2411.20 206.559 2 -1 3 0 3283.93 205.551 3 -1 3 0 2511.33 207.557 2 0 -3 0 399.035 29.0750 4 0 -3 0 321.325 30.0445 3 0 -3 0 395.340 30.0856 2 0 -3 0 401.616 30.1711 6 0 -3 0 347.004 28.4019 6 0 -3 0 382.225 30.2794 2 0 3 0 330.953 29.6154 6 0 3 0 303.030 29.2380 4 0 3 0 324.843 31.1771 2 0 3 0 395.330 30.7009 2 0 3 0 370.066 28.2639 6 -1 -3 0 2.66403 3.75410 5 -1 -3 0 5.45605 3.02672 6 -1 -3 0 0.87034 2.40684 2 -1 -3 0 -0.3666 1.40868 2 -1 -3 0 -1.4497 1.26093 6 1 3 0 3.32234 2.19232 6 1 3 0 1.71928 2.53380 2 1 3 0 -0.1302 1.94633 6 1 3 0 -0.5156 1.36920 2 -2 -3 0 1795.78 124.386 2 -2 -3 0 1587.35 124.692 2 -2 -3 0 1590.40 123.723 6 2 3 0 1637.54 121.339 6 2 3 0 1691.73 124.538 2 2 3 0 1587.39 121.648 6 2 3 0 1831.02 124.072 2 -3 -3 0 214.306 22.8344 2 -3 -3 0 234.568 21.8687 6 -3 -3 0 222.577 22.6524 6 -3 -3 0 241.587 23.8342 2 3 3 0 205.219 23.2643 2 3 3 0 235.964 19.4423 6 3 3 0 222.403 22.4660 2 3 3 0 226.346 17.3042 4 3 3 0 214.162 18.8304 6 -4 -3 0 10.0266 6.15713 2 -4 -3 0 18.2204 6.53561 6 -4 -3 0 8.58027 6.18912 3 -4 -3 0 7.69433 5.38042 2 -4 -3 0 6.39129 5.30358 6 4 3 0 6.58539 2.98703 4 4 3 0 4.49447 7.12851 2 4 3 0 1.15212 4.76844 2 4 3 0 4.15120 3.68860 6 4 3 0 6.73182 3.03827 6 -5 -3 0 14.7490 7.47404 6 -5 -3 0 -2.2027 3.89806 5 -5 -3 0 11.1761 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97.5704 13.6211 6 -3 -5 2 79.1591 12.2849 2 2 5 -2 85.5723 12.5132 2 2 5 -2 78.4225 11.3104 2 -2 -5 2 83.9205 11.1464 6 -2 -5 2 52.7979 10.9471 2 -2 -5 2 79.5613 14.8555 5 -2 -5 2 74.0946 11.3978 6 -2 -5 2 68.7253 10.1140 2 1 5 -2 847.180 66.3773 2 1 5 -2 727.626 64.8366 2 -1 -5 2 844.958 64.1450 6 -1 -5 2 745.036 64.8879 6 -1 -5 2 926.383 67.5251 3 -1 -5 2 860.861 69.7440 5 -1 -5 2 855.168 65.7403 2 -1 -5 2 855.039 60.6155 4 0 5 -2 561.855 45.8116 6 0 5 -2 655.770 50.9970 2 0 5 -2 606.927 46.7761 6 0 5 -2 633.131 49.0640 2 0 5 -2 630.295 48.4545 4 0 -5 2 708.882 51.6632 2 0 -5 2 525.118 48.8442 2 0 -5 2 737.245 55.5522 5 0 -5 2 519.453 48.1781 4 0 -5 2 590.956 47.9193 6 0 -5 2 589.723 50.4704 3 0 -5 2 593.579 50.1667 6 -1 5 -2 770.430 61.9474 6 -1 5 -2 778.210 59.6366 6 -1 5 -2 770.806 62.8308 2 -1 5 -2 921.551 65.9783 4 -1 5 -2 811.790 65.3627 2 1 -5 2 641.839 63.3899 4 1 -5 2 892.519 66.3111 2 1 -5 2 817.910 67.6950 5 1 -5 2 723.671 63.8300 2 1 -5 2 778.304 61.3511 6 1 -5 2 731.210 64.0766 6 1 -5 2 881.766 64.1514 3 -2 5 -2 312.845 32.9049 6 -2 5 -2 400.703 36.2079 4 -2 5 -2 445.712 37.6622 2 -2 5 -2 352.307 32.1650 3 -2 5 -2 270.190 34.7271 2 -2 5 -2 361.530 29.9929 6 2 -5 2 381.221 35.9475 2 2 -5 2 316.556 32.4641 3 2 -5 2 390.635 34.9381 2 2 -5 2 383.173 35.8844 4 2 -5 2 285.436 33.5986 6 2 -5 2 376.001 32.1592 6 -3 5 -2 251.557 29.3704 2 -3 5 -2 216.798 23.7382 3 -3 5 -2 226.751 26.4594 6 -3 5 -2 251.099 27.8186 2 -3 5 -2 224.956 28.0379 4 3 -5 2 238.968 27.9896 4 3 -5 2 270.878 28.5760 6 3 -5 2 212.918 26.8593 2 3 -5 2 233.008 25.3179 3 3 -5 2 187.167 26.6604 2 -4 5 -2 13.0041 9.87980 2 -4 5 -2 23.3155 9.37192 6 -4 5 -2 17.8463 8.78961 4 4 -5 2 6.49104 4.79385 6 4 -5 2 -0.8780 6.86769 3 4 -5 2 6.09726 7.01747 2 -5 5 -2 133.893 22.8044 6 -5 5 -2 82.3962 22.0372 4 -5 5 -2 151.777 26.7341 2 5 -5 2 120.155 19.7238 6 5 -5 2 107.489 19.5805 3 -6 5 -2 8.84982 9.60147 6 -6 5 -2 18.1164 11.7071 2 -6 5 -2 13.1421 10.3813 4 6 -5 2 17.7220 11.4273 6 6 -5 2 24.5154 10.7627 5 6 -5 2 27.8525 12.8767 2 6 -5 2 14.3289 10.3432 3 -7 5 -2 105.972 24.4956 6 -7 5 -2 81.2182 22.1189 2 7 -5 2 68.2638 21.4064 2 7 -5 2 61.4864 18.5067 3 7 -5 2 71.2584 19.3754 6 -6 -4 2 639.808 57.2321 2 -6 -4 2 620.980 58.1547 6 -6 -4 2 613.658 58.6355 2 -5 -4 2 -1.6370 8.23910 2 -5 -4 2 6.15188 6.21693 2 -5 -4 2 -4.2792 6.51878 6 -4 -4 2 25.5644 7.92252 2 -4 -4 2 32.5771 8.83685 2 -4 -4 2 27.4179 8.35604 6 -4 -4 2 23.4629 7.00161 5 -4 -4 2 25.5407 8.16040 6 3 4 -2 18.1038 5.33714 2 3 4 -2 8.78904 6.04560 2 -3 -4 2 5.47228 4.18474 6 -3 -4 2 11.8608 5.23625 6 -3 -4 2 12.1323 4.92071 2 -3 -4 2 13.6097 5.47260 2 -3 -4 2 7.84569 6.08503 5 2 4 -2 1981.15 149.999 2 2 4 -2 2149.20 149.078 2 -2 -4 2 2017.83 149.489 2 -2 -4 2 2121.43 149.213 6 -2 -4 2 2004.82 151.965 5 -2 -4 2 1908.95 149.660 2 1 4 -2 1278.87 96.7184 2 1 4 -2 1443.40 97.6330 2 -1 -4 2 1155.44 93.4980 4 -1 -4 2 1393.58 96.7936 6 -1 -4 2 1212.04 95.4752 6 -1 -4 2 1305.96 96.9112 2 -1 -4 2 1316.32 100.562 5 0 4 -2 55.5032 6.00886 6 0 4 -2 41.0080 8.34348 2 0 4 -2 44.1026 6.53803 6 0 4 -2 70.1031 8.26480 4 0 4 -2 46.5060 7.48674 2 0 -4 2 49.9952 8.05902 2 0 -4 2 60.2121 7.96553 4 0 -4 2 63.2297 7.56983 6 0 -4 2 69.6832 11.8062 5 0 -4 2 59.8066 8.96441 2 0 -4 2 43.0710 7.73728 6 0 -4 2 44.4374 8.01782 3 -1 4 -2 1238.59 92.7495 2 -1 4 -2 1316.75 92.7389 3 -1 4 -2 1351.36 95.1329 2 -1 4 -2 1345.44 90.0985 6 -1 4 -2 1107.86 93.7258 4 -1 4 -2 1125.61 91.8965 6 1 -4 2 1277.62 96.8814 4 1 -4 2 1208.00 93.7140 2 1 -4 2 1301.16 93.0233 3 1 -4 2 1075.84 92.8586 6 1 -4 2 1101.62 92.4036 6 -2 4 -2 49.3755 7.61002 6 -2 4 -2 64.8406 10.8050 4 -2 4 -2 44.4366 10.4197 2 -2 4 -2 41.0620 9.45142 2 -2 4 -2 30.7435 7.26927 3 2 -4 2 43.4219 8.46290 6 2 -4 2 32.2973 9.25155 4 2 -4 2 48.3096 10.8141 2 2 -4 2 51.0084 8.38193 3 2 -4 2 45.1311 10.1865 6 2 -4 2 38.7653 10.0290 2 -3 4 -2 91.5457 14.5113 6 -3 4 -2 89.4923 12.0486 3 -3 4 -2 95.7459 16.0424 4 -3 4 -2 87.4348 15.5607 2 -3 4 -2 75.8121 11.3205 6 -3 4 -2 69.3624 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2 1 3 -2 4222.66 298.672 2 -1 -3 2 4343.09 294.787 6 -1 -3 2 3670.78 300.738 5 -1 -3 2 4303.34 297.731 6 -1 -3 2 4361.36 293.024 4 -1 -3 2 4457.90 295.377 2 0 3 -2 156.382 14.4158 2 0 3 -2 143.483 11.7507 6 0 3 -2 135.138 12.2841 6 0 3 -2 142.398 13.5884 4 0 -3 2 178.455 14.8427 3 0 -3 2 149.579 12.5936 6 0 -3 2 153.406 13.8301 2 0 -3 2 115.362 13.4327 6 0 -3 2 135.804 13.8074 4 0 -3 2 141.647 14.1516 2 -1 3 -2 44.1163 5.56834 6 -1 3 -2 42.3984 6.83222 6 -1 3 -2 46.2809 8.13495 4 -1 3 -2 32.9947 6.67601 2 -1 3 -2 42.0422 6.56127 3 -1 3 -2 50.3949 7.83015 2 1 -3 2 37.3238 7.87562 2 1 -3 2 52.1174 7.73685 2 1 -3 2 52.2989 8.45134 4 1 -3 2 54.7827 7.48884 6 1 -3 2 45.0910 6.31835 6 1 -3 2 40.8517 6.50000 3 -2 3 -2 2.10649 2.11604 3 -2 3 -2 -4.3920 3.59370 4 -2 3 -2 3.74107 4.01690 6 -2 3 -2 5.42036 4.41398 2 -2 3 -2 3.87061 3.00276 2 -2 3 -2 -2.2500 2.33337 6 2 -3 2 0.93052 2.89370 4 2 -3 2 -4.1207 2.48996 3 2 -3 2 -1.8447 3.55176 6 2 -3 2 -4.8346 3.16758 2 2 -3 2 -0.7124 2.69937 2 -3 3 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12.1025 10.0730 6 6 -3 2 34.3270 14.7632 2 -7 3 -2 80.3624 21.7821 6 -7 3 -2 91.2850 22.1964 4 -7 3 -2 77.0263 22.5041 2 7 -3 2 39.9904 17.3756 2 7 -3 2 72.1176 14.7280 5 7 -3 2 97.3013 17.6786 6 7 -3 2 59.5979 15.3459 3 7 2 -2 15.8264 12.3099 2 7 2 -2 -4.0449 11.6566 4 -7 -2 2 10.2740 16.0113 2 -7 -2 2 -5.5255 9.30933 4 -7 -2 2 5.07731 7.69789 2 -7 -2 2 -3.6015 10.5168 6 6 2 -2 942.650 77.6407 4 6 2 -2 968.089 80.2579 2 -6 -2 2 1088.60 83.3695 6 -6 -2 2 1012.02 83.4567 2 -6 -2 2 879.022 82.2298 2 -6 -2 2 942.446 79.2750 4 5 2 -2 -3.3837 4.28255 4 5 2 -2 11.4208 6.78647 2 -5 -2 2 9.48752 7.34805 6 -5 -2 2 -10.957 8.85657 3 -5 -2 2 7.21485 6.03490 4 -5 -2 2 -7.0595 4.76500 2 -5 -2 2 -8.1713 6.36792 2 -5 -2 2 -0.4932 5.55310 6 4 2 -2 63.5425 9.56733 4 4 2 -2 51.2306 9.88419 2 -4 -2 2 52.8866 5.75319 5 -4 -2 2 51.2174 9.32275 4 -4 -2 2 52.0529 9.75226 6 -4 -2 2 59.9061 10.9614 2 -4 -2 2 52.3464 10.1580 2 -4 -2 2 76.7493 12.7669 3 -4 -2 2 65.4512 11.0982 6 3 2 -2 5.82684 2.90968 4 3 2 -2 6.54965 3.51827 2 3 2 -2 8.52522 4.01971 2 -3 -2 2 10.2447 4.20471 6 -3 -2 2 6.11154 2.02631 5 -3 -2 2 7.39498 4.75281 3 -3 -2 2 6.82397 3.10221 6 -3 -2 2 3.42957 3.77082 2 -3 -2 2 2.68810 2.44177 4 -3 -2 2 8.74435 3.68437 2 2 2 -2 159.884 16.0310 2 2 2 -2 154.108 12.3916 4 -2 -2 2 155.973 13.7798 6 -2 -2 2 141.508 12.9548 6 -2 -2 2 151.355 13.8875 5 -2 -2 2 148.599 13.1196 4 -2 -2 2 154.045 14.4946 2 -2 -2 2 146.113 14.4552 2 0 2 -2 399.880 29.0331 6 0 2 -2 332.147 30.9530 2 0 2 -2 408.071 29.4546 6 0 2 -2 417.845 31.5445 3 0 2 -2 437.054 30.9231 2 0 -2 2 391.974 31.1034 2 0 -2 2 387.053 31.2416 4 0 -2 2 383.890 29.7452 6 0 -2 2 391.476 30.5484 6 0 -2 2 444.506 30.8487 3 0 -2 2 424.608 31.1445 2 -1 2 -2 357.866 24.7087 6 -1 2 -2 329.034 25.6940 3 -1 2 -2 287.470 26.8864 2 -1 2 -2 287.290 25.8643 6 -1 2 -2 286.404 26.9925 4 1 -2 2 320.646 25.3778 6 1 -2 2 369.806 27.4157 2 1 -2 2 320.652 27.5759 4 1 -2 2 286.352 25.8369 3 1 -2 2 319.610 27.0990 2 -2 2 -2 166.812 17.5342 6 -2 2 -2 204.091 17.5869 6 -2 2 -2 129.588 17.1351 4 -2 2 -2 169.297 16.3562 3 -2 2 -2 146.009 17.9686 2 -2 2 -2 175.179 18.0443 2 2 -2 2 196.020 16.9776 3 2 -2 2 172.708 18.1985 2 2 -2 2 176.144 16.2047 6 2 -2 2 158.602 17.7398 2 -3 2 -2 487.376 44.1167 2 -3 2 -2 489.892 43.0511 6 -3 2 -2 569.306 45.9736 2 -3 2 -2 448.870 44.1743 4 -3 2 -2 469.076 41.4720 3 3 -2 2 549.165 41.8748 5 3 -2 2 513.947 41.4250 6 3 -2 2 513.678 44.4977 2 3 -2 2 497.398 41.8428 3 3 -2 2 500.891 43.2716 6 3 -2 2 553.995 45.4266 4 3 -2 2 450.983 43.8518 2 -4 2 -2 619.844 49.3249 6 -4 2 -2 555.521 49.3966 2 -4 2 -2 542.863 49.9319 4 -4 2 -2 538.036 45.9349 3 -4 2 -2 527.697 45.5254 6 -4 2 -2 487.546 49.1516 2 4 -2 2 498.705 48.8223 2 4 -2 2 487.438 43.7833 5 4 -2 2 574.442 46.6852 3 4 -2 2 539.808 45.5176 6 4 -2 2 545.087 49.7197 4 4 -2 2 551.591 47.7366 6 -5 2 -2 196.227 27.7549 2 -5 2 -2 166.441 23.5397 3 -5 2 -2 213.349 26.7402 6 -5 2 -2 188.374 27.3652 4 -5 2 -2 207.006 27.3400 2 5 -2 2 205.803 21.0703 5 5 -2 2 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370.170 47.6111 4 5 -8 4 433.151 44.5013 6 5 -8 4 346.371 42.0743 3 5 -8 4 378.055 49.9036 2 4 7 -4 66.1985 13.5083 2 -4 -7 4 55.2476 13.4971 6 -4 -7 4 57.5261 15.7017 2 -4 -7 4 71.1130 13.6721 2 3 7 -4 501.280 45.5975 2 -3 -7 4 502.773 46.5103 2 -3 -7 4 509.325 49.3287 3 -3 -7 4 556.036 45.9259 2 -3 -7 4 477.779 44.4829 6 -2 -7 4 172.779 19.5317 2 -2 -7 4 136.991 18.9341 2 -2 -7 4 145.641 20.3019 6 -2 -7 4 138.731 17.1624 6 -2 -7 4 143.215 20.3694 3 1 7 -4 0.62948 6.33455 2 -1 -7 4 -3.8909 2.67031 4 -1 -7 4 0.57767 4.05031 6 -1 -7 4 21.0596 9.35622 6 -1 -7 4 4.87486 7.05556 3 -1 -7 4 2.89390 4.02292 2 0 7 -4 28.7924 9.66995 2 0 -7 4 45.3258 9.98915 6 0 -7 4 54.9010 10.9235 4 0 -7 4 44.8171 10.6884 2 0 -7 4 38.4528 12.0685 3 0 -7 4 37.5951 10.9439 6 -1 7 -4 17.4276 3.98497 6 -1 7 -4 13.2084 3.93826 6 -1 7 -4 24.3930 10.8941 2 1 -7 4 20.2046 7.99944 3 1 -7 4 39.4670 9.20885 6 1 -7 4 30.1387 10.0313 2 1 -7 4 18.7837 8.39290 6 1 -7 4 15.9097 8.98338 4 1 -7 4 27.7145 9.79633 2 -2 7 -4 582.880 64.0761 6 -2 7 -4 679.654 53.5818 6 -2 7 -4 807.578 63.5880 4 -2 7 -4 754.740 64.8447 2 2 -7 4 576.639 61.3265 2 2 -7 4 659.944 60.1649 2 2 -7 4 659.237 60.5613 3 2 -7 4 770.621 62.8805 6 2 -7 4 690.652 61.4962 4 -3 7 -4 222.692 33.3321 4 -3 7 -4 166.919 22.1923 6 -3 7 -4 277.776 27.6428 6 -3 7 -4 204.022 28.8043 2 3 -7 4 258.087 29.0990 3 3 -7 4 205.391 31.2517 2 3 -7 4 219.418 25.2221 6 3 -7 4 212.476 30.5190 2 -4 7 -4 49.8225 15.2142 4 -4 7 -4 99.8499 20.3559 2 -4 7 -4 24.0861 12.4729 6 4 -7 4 91.8619 21.1517 2 4 -7 4 67.8343 18.3121 2 4 -7 4 60.2257 15.1002 3 4 -7 4 62.7540 15.7462 6 -5 7 -4 28.3142 12.7285 4 -5 7 -4 56.7417 15.6996 6 -5 7 -4 16.8669 16.4448 2 5 -7 4 -12.205 12.8259 2 5 -7 4 55.6206 15.6531 6 5 -7 4 32.2708 13.3780 3 -6 7 -4 130.787 26.1111 6 -6 7 -4 133.199 29.7950 2 6 -7 4 92.5292 22.5609 3 6 -7 4 96.5646 22.5688 6 6 -7 4 113.699 23.8725 5 6 -7 4 111.320 33.3790 2 5 6 -4 11.9924 9.19680 2 -5 -6 4 22.7603 10.9134 6 -5 -6 4 15.4814 10.9104 2 -5 -6 4 12.1046 7.54026 2 -5 -6 4 3.44345 8.81952 5 -4 -6 4 1257.36 98.0246 5 -4 -6 4 1121.96 92.4222 6 -4 -6 4 1229.09 93.1012 6 -4 -6 4 1060.14 96.7320 2 -4 -6 4 1224.21 92.0980 2 3 6 -4 39.6003 8.70226 2 -3 -6 4 32.2131 9.66874 6 -3 -6 4 34.4738 8.36523 6 -3 -6 4 48.4876 10.3639 2 -3 -6 4 36.6004 12.8830 5 -2 -6 4 144.572 19.7378 3 -2 -6 4 203.451 24.9139 5 -2 -6 4 165.973 17.4360 6 -2 -6 4 167.129 18.4714 2 -2 -6 4 146.851 17.8814 2 -2 -6 4 157.604 18.0952 6 1 6 -4 658.996 57.0319 2 1 6 -4 701.222 58.5127 2 -1 -6 4 718.580 58.5919 2 -1 -6 4 714.468 64.2549 5 -1 -6 4 693.166 57.7893 6 -1 -6 4 688.327 54.0790 4 -1 -6 4 788.293 56.0681 6 -1 -6 4 740.470 60.1331 3 0 6 -4 622.549 53.1114 2 0 6 -4 633.803 50.8477 2 0 -6 4 584.144 49.3010 6 0 -6 4 618.516 51.2578 2 0 -6 4 586.158 51.9048 6 0 -6 4 643.151 58.0414 5 0 -6 4 564.968 52.9551 2 0 -6 4 634.524 51.1087 4 0 -6 4 729.202 54.7768 3 -1 6 -4 7.16669 3.55284 6 -1 6 -4 -0.8743 5.86140 2 -1 6 -4 2.10290 2.93664 6 -1 6 -4 -3.9813 4.90297 2 1 -6 4 1.43209 5.29144 6 1 -6 4 0.96871 3.65968 6 1 -6 4 -2.3966 4.91231 2 1 -6 4 11.0226 6.32232 3 1 -6 4 -2.6116 3.90454 2 1 -6 4 -4.4627 5.81526 4 -2 6 -4 193.122 25.8758 2 -2 6 -4 182.450 19.1192 6 -2 6 -4 211.488 25.5857 4 2 -6 4 188.325 21.8947 6 2 -6 4 219.930 26.2565 2 2 -6 4 201.344 24.1057 2 2 -6 4 191.165 23.8890 6 2 -6 4 256.842 25.6647 3 2 -6 4 215.509 26.8731 4 -3 6 -4 -5.2197 5.94064 6 -3 6 -4 2.51328 7.64903 4 -3 6 -4 7.97124 8.82092 2 3 -6 4 -0.3266 7.48226 2 3 -6 4 -12.058 7.92501 2 3 -6 4 -3.5883 4.23446 3 -4 6 -4 393.251 40.2939 6 -4 6 -4 368.303 42.9510 4 -4 6 -4 419.869 44.5316 2 4 -6 4 441.732 44.7385 2 4 -6 4 428.004 40.4840 6 4 -6 4 336.841 46.2529 2 4 -6 4 363.070 39.1359 3 -5 6 -4 61.1122 17.1614 2 -5 6 -4 33.9504 14.3576 6 -5 6 -4 35.9730 16.3788 4 5 -6 4 104.930 18.9012 6 5 -6 4 37.8931 15.7524 2 5 -6 4 37.2047 11.5733 3 -6 6 -4 24.6827 14.7397 4 -6 6 -4 30.1331 15.0067 6 -6 6 -4 10.4548 14.0817 2 6 -6 4 56.6081 20.2089 2 6 -6 4 24.7146 13.5638 3 6 -6 4 26.8577 10.9242 6 6 -6 4 46.2886 15.2608 5 -6 -5 4 1.76505 7.03881 2 -6 -5 4 3.05829 10.3899 6 5 5 -4 10.5005 6.92783 2 -5 -5 4 1.47046 5.02486 5 -5 -5 4 16.2556 8.23197 6 -5 -5 4 -1.3694 8.12066 2 -5 -5 4 7.29964 6.17926 2 4 5 -4 1014.29 78.0453 2 -4 -5 4 997.362 79.6913 6 -4 -5 4 1075.36 79.1129 6 -4 -5 4 990.492 79.2181 5 -4 -5 4 1017.16 82.0723 2 -4 -5 4 932.876 80.4677 2 3 5 -4 78.6680 13.0602 2 3 5 -4 110.011 12.6013 2 -3 -5 4 93.6648 15.7451 5 -3 -5 4 87.0273 12.1209 6 -3 -5 4 91.6905 12.2505 2 -3 -5 4 94.5251 12.7878 6 2 5 -4 365.905 31.6314 2 2 5 -4 334.309 31.8404 2 -2 -5 4 382.306 34.0563 2 -2 -5 4 398.526 36.8787 5 -2 -5 4 412.275 32.2929 2 -2 -5 4 350.582 31.2451 6 1 5 -4 -1.7903 3.00148 2 -1 -5 4 -1.9570 2.90384 2 -1 -5 4 7.63587 7.02152 5 -1 -5 4 -1.4805 2.26475 6 -1 -5 4 -1.7136 2.50737 3 -1 -5 4 0.02469 2.39158 4 -1 -5 4 2.64332 3.03234 2 0 5 -4 19.0677 5.22158 2 0 5 -4 23.7379 6.62155 2 0 -5 4 20.6142 5.64997 2 0 -5 4 7.70006 4.70467 3 0 -5 4 13.4705 5.43829 2 0 -5 4 10.2333 5.80557 6 -1 5 -4 241.396 25.0777 3 -1 5 -4 243.915 21.5406 6 -1 5 -4 262.639 25.3784 2 -1 5 -4 279.235 23.2196 6 -1 5 -4 263.778 27.0816 2 1 -5 4 237.492 25.5716 3 1 -5 4 261.374 26.3060 2 1 -5 4 311.539 24.6520 6 1 -5 4 246.473 26.2878 6 1 -5 4 311.442 28.2163 4 1 -5 4 289.648 28.0621 2 -2 5 -4 20.0456 5.41576 6 -2 5 -4 10.3426 7.71228 4 -2 5 -4 25.4630 6.86110 6 -2 5 -4 24.5661 8.80430 2 2 -5 4 22.9817 9.00198 4 2 -5 4 16.1933 6.85384 3 2 -5 4 9.09118 6.12214 2 2 -5 4 17.8839 8.49550 6 2 -5 4 7.65678 5.62484 6 2 -5 4 38.9143 10.1282 2 -3 5 -4 138.694 16.7492 3 -3 5 -4 115.807 19.5382 2 -3 5 -4 137.856 14.5978 6 -3 5 -4 106.989 16.9961 6 -3 5 -4 168.253 21.7530 2 -3 5 -4 118.641 20.0771 4 3 -5 4 92.5430 18.6441 4 3 -5 4 120.951 17.3648 3 3 -5 4 121.811 20.1402 6 3 -5 4 131.282 20.1218 2 3 -5 4 146.755 17.5713 6 3 -5 4 119.247 18.9756 2 -4 5 -4 267.238 33.0006 2 -4 5 -4 210.364 27.8601 6 -4 5 -4 255.320 28.3176 6 -4 5 -4 293.185 33.5906 4 4 -5 4 190.937 30.0932 2 4 -5 4 256.158 27.5729 6 4 -5 4 272.168 31.5499 2 4 -5 4 236.104 27.9043 3 -5 5 -4 51.7195 15.7266 6 -5 5 -4 76.9480 18.6836 4 -5 5 -4 72.5557 20.1228 2 5 -5 4 76.6131 15.0270 6 5 -5 4 107.153 18.4763 5 5 -5 4 83.4648 16.6442 3 5 -5 4 87.6608 19.7299 2 -6 5 -4 -11.401 10.6615 6 -6 5 -4 -9.3733 8.32179 4 -6 5 -4 -17.665 12.2370 2 6 -5 4 1.60528 9.97450 6 6 -5 4 4.03890 6.47525 5 6 -5 4 -19.021 9.18501 3 6 -5 4 -1.5958 7.58401 2 -7 5 -4 185.058 34.6186 6 -7 5 -4 288.634 37.2969 2 -7 5 -4 194.564 32.0316 4 7 -5 4 184.318 32.2213 2 7 -5 4 223.802 28.4576 5 -6 -4 4 -7.0321 10.2154 2 -6 -4 4 8.03609 7.51439 2 -6 -4 4 13.5008 9.60837 6 -5 -4 4 -7.5745 7.28547 6 -5 -4 4 6.94045 5.85075 2 -5 -4 4 -2.6271 6.22855 6 -5 -4 4 3.71362 7.18273 2 -5 -4 4 15.4479 4.31457 5 4 4 -4 421.869 36.1819 2 4 4 -4 406.552 38.3231 2 -4 -4 4 448.738 37.3813 2 -4 -4 4 441.854 36.8138 6 -4 -4 4 393.279 38.0918 2 -4 -4 4 438.027 38.0682 6 3 4 -4 272.728 24.8460 2 3 4 -4 257.122 23.5208 2 -3 -4 4 273.481 24.1686 2 -3 -4 4 280.250 25.4073 2 -3 -4 4 269.634 24.5596 6 -3 -4 4 256.253 25.4170 5 2 4 -4 415.035 34.8134 2 2 4 -4 452.051 34.5945 2 -2 -4 4 413.544 31.5819 4 -2 -4 4 421.687 34.0610 6 -2 -4 4 467.732 34.7558 2 -2 -4 4 448.161 38.7475 5 -2 -4 4 426.793 31.5638 4 -2 -4 4 425.528 34.2955 6 -2 -4 4 412.113 34.9058 2 1 4 -4 1506.75 116.966 2 1 4 -4 1622.45 117.753 2 -1 -4 4 1717.76 119.808 3 -1 -4 4 1675.24 115.634 6 -1 -4 4 1469.91 116.777 6 -1 -4 4 1641.99 117.175 2 -1 -4 4 1551.09 116.707 4 0 4 -4 1150.55 81.1574 2 0 4 -4 950.239 79.1965 2 0 -4 4 1024.10 80.5065 4 0 -4 4 1016.35 81.0587 3 0 -4 4 1191.60 80.2442 2 0 -4 4 1087.67 79.9540 6 0 -4 4 1035.83 77.9244 6 0 -4 4 1027.72 80.5215 2 -1 4 -4 661.121 53.3159 3 -1 4 -4 681.333 55.2605 4 -1 4 -4 709.560 50.0693 6 -1 4 -4 582.147 53.2444 2 -1 4 -4 753.998 55.8905 2 -1 4 -4 733.973 51.5960 6 1 -4 4 661.979 53.7973 6 1 -4 4 652.151 54.8653 2 1 -4 4 640.402 51.6439 6 1 -4 4 656.036 55.0520 4 1 -4 4 632.730 53.7555 3 1 -4 4 687.762 54.3065 2 -2 4 -4 12.2119 6.66646 4 -2 4 -4 9.92556 3.95883 6 -2 4 -4 9.17198 5.15436 6 -2 4 -4 9.36422 5.16962 3 -2 4 -4 12.6913 5.80352 2 -2 4 -4 8.68718 6.08340 2 2 -4 4 15.6792 6.92180 2 2 -4 4 9.42857 5.39667 2 2 -4 4 6.51344 4.49809 6 2 -4 4 6.92108 5.30055 6 2 -4 4 18.9208 5.96293 3 2 -4 4 -3.0834 5.52482 4 -3 4 -4 248.970 23.7450 6 -3 4 -4 289.124 30.2024 2 -3 4 -4 280.527 29.8487 4 -3 4 -4 243.125 26.2414 6 -3 4 -4 211.771 24.4874 3 -3 4 -4 216.871 27.1302 2 3 -4 4 239.669 27.8948 2 3 -4 4 272.903 25.6550 6 3 -4 4 302.262 27.2731 3 3 -4 4 202.644 28.6798 4 3 -4 4 241.815 28.2636 2 3 -4 4 318.442 28.6713 6 -4 4 -4 207.659 27.3019 4 -4 4 -4 216.465 22.2784 6 -4 4 -4 199.947 26.9465 2 -4 4 -4 177.079 24.4593 2 -4 4 -4 199.564 23.4921 3 -4 4 -4 218.533 24.2387 6 4 -4 4 183.965 28.0410 4 4 -4 4 210.884 25.9244 2 4 -4 4 162.740 25.8072 2 4 -4 4 193.497 23.3598 5 4 -4 4 220.707 24.3376 3 4 -4 4 216.505 22.8941 6 4 -4 4 142.311 24.2290 6 -5 4 -4 38.3882 12.7482 4 -5 4 -4 54.2944 15.7071 6 -5 4 -4 46.1596 14.6229 2 5 -4 4 19.6030 9.45718 6 5 -4 4 47.8521 11.9757 5 5 -4 4 39.6521 11.7162 3 5 -4 4 30.1204 15.8623 2 5 -4 4 46.4397 14.8100 2 -6 4 -4 67.9353 16.9269 6 -6 4 -4 79.2191 18.1995 4 -6 4 -4 87.6810 20.2114 2 6 -4 4 41.9611 14.5675 2 6 -4 4 94.5816 19.1662 3 6 -4 4 51.2222 13.1540 5 6 -4 4 63.3840 15.4496 6 -7 4 -4 63.6341 20.4330 4 -7 4 -4 29.0302 18.9754 2 -7 4 -4 54.8295 18.5023 6 7 -4 4 28.2911 11.9852 3 7 -4 4 21.3095 13.6703 6 7 -4 4 24.3346 10.4828 5 7 -4 4 18.2267 13.0287 2 -7 -3 4 233.648 29.8525 6 -7 -3 4 185.400 27.1623 4 6 3 -4 14.3174 7.70592 4 6 3 -4 3.15646 8.39408 2 -6 -3 4 15.6633 9.35634 6 -6 -3 4 11.8741 7.10143 4 -6 -3 4 0.87436 5.21472 2 -6 -3 4 16.0452 11.2306 2 5 3 -4 1010.66 82.0497 2 5 3 -4 1091.44 78.8290 4 -5 -3 4 1014.97 83.9419 6 -5 -3 4 1111.12 81.4562 4 -5 -3 4 990.060 84.4189 2 -5 -3 4 998.995 81.7748 6 4 3 -4 5666.42 434.275 2 4 3 -4 6153.71 430.693 4 -4 -3 4 5957.74 434.103 2 -4 -3 4 5905.70 433.997 6 -4 -3 4 5494.76 429.323 5 -4 -3 4 6070.56 432.138 6 -4 -3 4 6421.89 435.671 3 -4 -3 4 6298.76 430.994 4 -4 -3 4 6198.53 435.283 2 3 3 -4 9.09249 4.26064 2 3 3 -4 12.4801 3.93163 2 -3 -3 4 11.0770 3.38923 4 -3 -3 4 14.7624 4.64691 6 -3 -3 4 11.9719 4.42068 5 -3 -3 4 7.56966 3.96003 2 -3 -3 4 12.3777 3.79858 6 -3 -3 4 21.2568 5.23091 2 2 3 -4 49.6752 5.83625 2 2 3 -4 44.6679 6.02907 2 -2 -3 4 43.2986 5.40176 6 -2 -3 4 47.9880 7.93770 5 -2 -3 4 46.7680 5.46266 4 -2 -3 4 27.9474 5.40686 2 -2 -3 4 46.0179 5.14890 6 -2 -3 4 44.8198 6.04922 2 1 3 -4 124.357 11.4455 2 1 3 -4 146.177 11.9482 2 -1 -3 4 127.086 10.2695 6 -1 -3 4 134.289 13.6855 3 -1 -3 4 125.345 11.6487 2 -1 -3 4 134.533 10.4304 6 0 3 -4 0.00689 1.58184 3 0 3 -4 -0.4034 1.36588 2 0 -3 4 -0.9912 1.11504 6 0 -3 4 1.80424 2.09090 4 0 -3 4 1.21466 1.69912 3 0 -3 4 1.24134 1.40298 2 0 -3 4 -0.9510 1.38974 6 0 -3 4 1.16976 1.68417 2 -1 3 -4 1836.42 136.407 2 -1 3 -4 1853.56 133.505 6 -1 3 -4 1950.02 135.325 3 -1 3 -4 1833.61 132.541 6 -1 3 -4 1766.00 136.716 2 1 -3 4 1817.35 138.229 4 1 -3 4 1879.60 133.672 6 1 -3 4 1981.49 136.497 2 1 -3 4 1815.16 137.586 2 1 -3 4 1713.49 136.078 6 -2 3 -4 2004.74 145.060 2 -2 3 -4 1946.68 140.996 6 -2 3 -4 2103.54 143.411 3 -2 3 -4 1797.91 145.018 2 2 -3 4 1990.53 145.499 2 2 -3 4 1795.12 143.065 3 2 -3 4 1768.44 145.039 2 2 -3 4 1909.92 145.960 4 2 -3 4 1890.14 143.826 6 2 -3 4 2115.50 145.037 6 -3 3 -4 322.755 31.5489 2 -3 3 -4 300.691 31.8286 4 -3 3 -4 357.594 33.4000 2 -3 3 -4 290.905 29.1179 3 -3 3 -4 313.840 28.0871 6 -3 3 -4 299.197 29.9004 6 3 -3 4 330.270 31.9817 2 3 -3 4 331.049 30.8821 6 3 -3 4 318.276 32.4126 2 3 -3 4 347.800 30.6555 5 3 -3 4 242.179 30.3950 4 3 -3 4 308.265 28.6254 6 3 -3 4 312.035 29.8018 3 -4 3 -4 558.816 55.6245 2 -4 3 -4 593.650 50.6273 6 -4 3 -4 652.691 52.0631 3 -4 3 -4 524.344 55.0133 4 -4 3 -4 703.776 54.8231 6 -4 3 -4 623.582 55.1833 2 4 -3 4 470.843 53.5469 2 4 -3 4 595.195 52.4771 3 4 -3 4 574.486 55.4900 2 4 -3 4 671.903 52.2037 5 4 -3 4 608.289 54.1380 6 4 -3 4 731.504 52.8014 6 4 -3 4 546.140 55.0554 4 -5 3 -4 194.866 29.0031 2 -5 3 -4 220.947 28.1143 2 -5 3 -4 208.173 28.9277 4 -5 3 -4 194.594 25.9563 6 5 -3 4 231.387 24.3640 6 5 -3 4 196.532 29.5766 2 5 -3 4 188.061 26.3688 2 5 -3 4 160.030 21.5630 5 5 -3 4 207.413 24.6924 3 -6 3 -4 42.0716 15.2544 4 -6 3 -4 22.4004 10.3519 6 -6 3 -4 53.1046 16.5117 2 6 -3 4 56.5336 15.2865 2 6 -3 4 46.8360 12.4460 6 6 -3 4 29.4499 9.08791 5 6 -3 4 21.5336 11.9615 3 -7 3 -4 46.1110 14.7004 2 -7 3 -4 38.2442 16.2881 4 -7 3 -4 37.2736 16.6864 6 7 -3 4 52.9117 18.7659 2 7 -3 4 25.4299 9.51694 5 7 -3 4 34.2898 12.4512 3 7 -3 4 39.2039 14.5469 6 7 2 -4 48.6498 15.4625 2 -7 -2 4 31.3492 12.8610 2 -7 -2 4 78.3160 19.3511 6 -7 -2 4 42.1550 14.2299 2 -7 -2 4 44.8881 13.4710 4 6 2 -4 81.2647 15.2779 2 6 2 -4 45.5332 12.3945 4 -6 -2 4 103.183 17.1370 4 -6 -2 4 68.1291 14.7831 2 -6 -2 4 109.908 19.9127 2 5 2 -4 540.694 45.2971 4 5 2 -4 510.545 46.0015 2 -5 -2 4 526.939 47.9308 2 -5 -2 4 494.688 48.1994 3 -5 -2 4 556.223 48.3209 6 -5 -2 4 572.030 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-2 2 -22 43.0207 13.1950 2 2 -2 22 50.2680 12.0911 3 2 -2 22 61.4583 14.4904 6 -3 2 -22 41.5112 15.7465 2 3 -2 22 55.8617 16.3127 3 3 -2 22 58.7086 16.7334 5 3 -2 22 58.4699 15.3072 2 -3 -1 22 100.051 17.1911 6 -3 -1 22 86.2154 15.9199 2 -3 -1 22 78.1093 18.0187 5 -3 -1 22 71.0737 19.3741 4 -3 -1 22 81.8819 18.2164 2 2 1 -22 17.4700 13.8968 2 -2 -1 22 19.4998 9.35265 2 -2 -1 22 36.8711 12.7905 2 -2 -1 22 58.5664 16.7826 4 -2 -1 22 42.6835 12.5965 5 -2 -1 22 50.1557 12.6771 6 -1 -1 22 219.487 25.0987 6 -1 -1 22 162.732 29.2810 5 -1 -1 22 202.430 28.1716 4 -1 -1 22 207.107 26.9369 2 -1 -1 22 192.691 23.9327 2 0 1 -22 135.913 19.5394 2 0 -1 22 140.342 24.1192 2 0 -1 22 129.656 19.8373 2 0 -1 22 137.085 24.3613 4 0 -1 22 194.676 27.0840 5 0 -1 22 158.161 21.5402 6 -1 1 -22 161.423 24.9478 2 1 -1 22 163.634 25.7528 5 1 -1 22 165.451 24.1513 2 1 -1 22 191.538 25.4937 4 1 -1 22 182.569 24.5699 6 1 -1 22 161.416 26.9090 2 -2 1 -22 24.7484 12.5206 2 2 -1 22 -23.955 10.2456 5 2 -1 22 12.5425 9.29778 6 2 -1 22 1.38390 6.41897 2 -3 0 22 17.5461 11.8580 5 -3 0 22 -5.7958 12.1576 4 2 0 -22 100.444 20.8494 2 -2 0 22 111.455 24.2419 5 -2 0 22 121.542 27.6332 4 -2 0 22 153.984 22.6041 2 -2 0 22 166.910 22.6118 6 1 0 -22 125.086 22.2164 2 -1 0 22 182.726 27.5106 4 -1 0 22 198.568 28.5410 5 -1 0 22 158.375 22.4326 6 -1 0 22 131.440 22.3211 2 -1 0 22 132.894 21.7543 2 0 0 -22 16.2240 11.6875 2 0 0 22 26.4976 11.0464 2 0 0 22 37.7941 14.0253 4 0 0 22 19.1181 10.5554 5 0 0 22 18.4082 12.2425 2 0 0 22 41.2211 12.4891 6 -1 0 -22 22.3153 16.9329 2 1 0 22 67.7962 15.7435 4 1 0 22 42.6751 14.2222 6 1 0 22 60.0180 17.2492 2 -2 0 -22 51.1681 17.8826 2 2 0 22 44.6779 13.5120 2 2 0 22 12.7833 16.0382 4 2 0 22 34.8281 15.0844 6 2 0 22 45.7688 16.0907 5 -2 1 22 124.243 24.4029 5 -2 1 22 169.735 24.8171 6 -2 1 22 142.130 24.2318 2 -2 1 22 113.659 24.3342 4 1 -1 -22 69.2488 18.3256 2 -1 1 22 93.6391 19.2026 6 -1 1 22 70.9806 20.2863 5 -1 1 22 85.8509 18.7043 2 -1 1 22 66.7543 20.5445 4 0 -1 -22 136.745 27.1427 2 0 1 22 207.763 27.2009 6 0 1 22 137.493 22.9925 2 -1 -1 -22 35.0794 15.7874 2 -1 -1 -22 7.57837 8.79450 6 1 1 22 65.9439 14.5339 2 1 1 22 31.6537 14.2761 6 1 1 22 40.0637 18.5490 5 -1 -4 23 212.561 24.6190 6 -1 -4 23 226.121 33.3679 5 -1 -4 23 238.582 21.2186 2 -1 -4 23 232.291 24.4998 3 0 -4 23 18.0272 9.57449 3 0 -4 23 20.9684 10.4582 5 0 -4 23 26.2848 6.63023 2 0 -4 23 30.7803 8.12958 6 0 -4 23 24.0688 10.1539 4 0 -4 23 27.1077 9.40556 2 1 -4 23 26.9248 9.34408 3 1 -4 23 21.6944 12.7512 5 1 -4 23 15.7453 10.9894 4 1 -4 23 15.5179 8.28770 2 1 -4 23 18.5862 8.87045 6 -2 -3 23 15.6585 6.56928 2 -2 -3 23 5.62595 6.11517 2 -2 -3 23 -2.3918 6.29361 5 -2 -3 23 11.7146 6.75459 6 -2 -3 23 2.77460 13.9856 4 -1 -3 23 140.620 19.1401 2 -1 -3 23 142.577 16.6723 2 -1 -3 23 141.111 23.5175 5 -1 -3 23 141.732 18.5717 6 0 -3 23 302.607 34.6003 2 0 -3 23 310.488 31.2748 2 0 -3 23 366.909 32.7024 6 0 -3 23 350.746 37.5043 5 0 -3 23 326.315 42.3378 4 0 -3 23 295.099 29.8915 3 1 -3 23 12.2777 8.45362 2 1 -3 23 -0.8860 10.5923 5 1 -3 23 5.42821 7.05009 3 1 -3 23 6.34523 10.0701 4 1 -3 23 -1.0638 7.38080 6 2 -3 23 14.6738 10.9251 4 2 -3 23 9.45444 11.1609 3 2 -3 23 -2.4459 8.08784 6 2 -3 23 27.8003 11.8552 5 -2 -2 23 162.716 29.1406 5 -2 -2 23 163.881 27.2889 4 -2 -2 23 183.219 20.6879 6 -1 -2 23 431.016 38.9068 6 -1 -2 23 402.008 39.9899 2 -1 -2 23 407.854 48.6049 4 -1 -2 23 419.134 45.0078 5 0 -2 23 259.417 34.5229 2 0 -2 23 325.904 32.7255 2 0 -2 23 326.553 37.0432 5 0 -2 23 359.231 33.3582 6 -1 2 -23 21.1527 12.3945 2 1 -2 23 8.08553 10.3886 6 1 -2 23 12.4590 15.8930 5 1 -2 23 14.5946 8.85628 3 1 -2 23 11.7365 9.62124 4 -2 2 -23 81.6073 22.2525 2 2 -2 23 97.3478 23.3298 4 2 -2 23 83.6312 17.8761 2 2 -2 23 108.913 24.0218 5 2 -2 23 105.052 17.0790 3 -2 -1 23 251.557 33.6781 4 -2 -1 23 259.492 33.1129 5 -2 -1 23 218.081 27.2388 6 -2 -1 23 248.414 27.7578 2 -1 -1 23 28.5487 15.2706 5 -1 -1 23 46.8769 11.4722 2 -1 -1 23 15.9868 14.0120 4 -1 -1 23 28.5668 11.1783 6 0 1 -23 55.3788 13.9443 2 0 -1 23 71.6445 13.8705 6 0 -1 23 69.4259 15.9933 2 0 -1 23 70.0392 19.0953 5 0 -1 23 61.1791 17.6731 4 -1 1 -23 7.45021 13.8878 2 1 -1 23 23.6814 12.0173 4 1 -1 23 24.0315 10.9433 2 1 -1 23 -5.9390 11.5040 5 1 -1 23 18.4792 10.4100 6 -2 0 23 30.0071 15.7501 4 -2 0 23 29.0210 13.8284 6 -2 0 23 37.3250 12.7577 5 -2 0 23 61.2144 14.1719 2 1 0 -23 119.722 27.9077 2 -1 0 23 178.114 25.9836 5 -1 0 23 136.550 22.4021 2 -1 0 23 167.441 23.5059 6 -1 0 23 163.530 26.5653 4 0 0 -23 7.33744 11.8207 2 0 0 23 13.4721 15.7108 5 0 0 23 22.0361 10.4776 6 0 0 23 -1.3277 11.9777 4 0 0 23 -2.7993 8.65334 2 -1 0 -23 65.1279 18.1257 2 1 0 23 37.4258 15.8684 6 1 0 23 90.9669 19.6072 4 1 0 23 53.0547 14.3851 2 1 0 23 29.7102 14.6735 5 0 -2 24 -7.8898 7.18473 6 0 -2 24 6.86123 8.09467 5 0 -2 24 -5.2851 9.96685 4 0 -2 24 -10.786 6.69052 2 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 32820 _shelx_res_file ; TITL hsy8 m22114 : space group P-1 CELL 0.71073 6.0768 7.4427 18.4737 78.894 85.870 83.668 ZERR 2 0.0003 0.0004 0.0009 0.002 0.003 0.002 LATT 1 SFAC C H N O UNIT 34 42 6 10 TEMP -183 SIZE 0.24 0.22 0.17 L.S. 20 ACTA BOND $H CONF HTAB LIST 4 FMAP 2 PLAN 20 WGHT 0.030000 0.290200 FVAR 1.63303 MOLE 1 N11 3 0.222809 0.292384 0.446791 11.00000 0.01973 0.01500 = 0.01355 -0.00166 0.00173 -0.00289 H11 2 0.172430 0.223401 0.490783 11.00000 -1.20000 H12 2 0.254749 0.403323 0.456505 11.00000 -1.20000 C12 1 0.046399 0.330206 0.392571 11.00000 0.01520 0.01989 = 0.01683 -0.00270 0.00115 -0.00206 AFIX 23 H12A 2 -0.085386 0.398292 0.412929 11.00000 -1.20000 H12B 2 0.002043 0.212400 0.383856 11.00000 -1.20000 AFIX 0 C13 1 0.127363 0.442424 0.320023 11.00000 0.01472 0.01888 = 0.01651 -0.00112 0.00091 0.00020 AFIX 23 H13A 2 0.011247 0.457473 0.283793 11.00000 -1.20000 H13B 2 0.152417 0.566376 0.327801 11.00000 -1.20000 AFIX 0 N14 3 0.333315 0.356141 0.289727 11.00000 0.01287 0.01700 = 0.01331 -0.00156 0.00026 -0.00039 C15 1 0.505016 0.306703 0.344112 11.00000 0.01420 0.01856 = 0.01528 -0.00231 -0.00016 0.00053 AFIX 23 H15A 2 0.556064 0.420488 0.354552 11.00000 -1.20000 H15B 2 0.633600 0.236490 0.323013 11.00000 -1.20000 AFIX 0 C16 1 0.421426 0.192577 0.415606 11.00000 0.01888 0.01742 = 0.01539 -0.00152 -0.00045 0.00141 AFIX 23 H16A 2 0.382986 0.073447 0.406327 11.00000 -1.20000 H16B 2 0.539425 0.167098 0.451509 11.00000 -1.20000 AFIX 0 C141 1 0.404880 0.440383 0.218527 11.00000 0.01662 0.01382 = 0.01485 -0.00376 0.00030 -0.00352 C142 1 0.265717 0.571183 0.173074 11.00000 0.01726 0.02285 = 0.01777 -0.00106 0.00001 0.00041 AFIX 43 H142 2 0.118802 0.603955 0.190633 11.00000 -1.20000 AFIX 0 C143 1 0.339439 0.653106 0.103043 11.00000 0.02381 0.02029 = 0.01812 -0.00025 -0.00320 0.00084 AFIX 43 H143 2 0.243181 0.739928 0.072460 11.00000 -1.20000 AFIX 0 C144 1 0.553490 0.607498 0.078199 11.00000 0.02668 0.01656 = 0.01376 -0.00235 0.00181 -0.00611 C145 1 0.694439 0.476324 0.120514 11.00000 0.02035 0.02046 = 0.01863 -0.00476 0.00363 -0.00235 AFIX 43 H145 2 0.840593 0.444232 0.102106 11.00000 -1.20000 AFIX 0 C146 1 0.619720 0.392951 0.189724 11.00000 0.01811 0.01672 = 0.01739 -0.00195 0.00029 0.00095 AFIX 43 H146 2 0.715202 0.301506 0.218628 11.00000 -1.20000 AFIX 0 N144 3 0.636715 0.704688 0.007034 11.00000 0.03242 0.02219 = 0.01699 -0.00181 0.00354 -0.00510 O141 4 0.507581 0.811359 -0.032224 11.00000 0.04226 0.03716 = 0.02033 0.00895 -0.00269 -0.00243 O142 4 0.834578 0.676214 -0.010043 11.00000 0.03642 0.04635 = 0.03287 0.00924 0.01653 0.00133 MOLE 2 C21 1 0.135552 0.098422 0.710316 11.00000 0.01673 0.01104 = 0.01803 -0.00187 0.00079 0.00093 C22 1 -0.054136 0.011469 0.736663 11.00000 0.01693 0.01577 = 0.01861 -0.00434 0.00025 -0.00111 AFIX 43 H22 2 -0.156517 -0.007243 0.702957 11.00000 -1.20000 AFIX 0 C23 1 -0.093746 -0.047840 0.812058 11.00000 0.02261 0.01715 = 0.02087 -0.00259 0.00604 -0.00236 AFIX 43 H23 2 -0.223856 -0.105792 0.829870 11.00000 -1.20000 AFIX 0 C24 1 0.056402 -0.022463 0.861194 11.00000 0.03476 0.01644 = 0.01579 -0.00208 0.00076 0.00177 AFIX 43 H24 2 0.029704 -0.063637 0.912715 11.00000 -1.20000 AFIX 0 C25 1 0.245810 0.063026 0.835283 11.00000 0.03022 0.01801 = 0.02359 -0.00471 -0.00996 0.00029 AFIX 43 H25 2 0.349385 0.079303 0.869052 11.00000 -1.20000 AFIX 0 C26 1 0.284157 0.124651 0.760316 11.00000 0.01896 0.01423 = 0.02714 -0.00235 -0.00130 -0.00190 AFIX 43 H26 2 0.412701 0.185215 0.742896 11.00000 -1.20000 AFIX 0 C27 1 0.181343 0.165315 0.628781 11.00000 0.01708 0.01302 = 0.02105 -0.00041 0.00361 0.00168 O271 4 0.329162 0.271412 0.610051 11.00000 0.02604 0.03183 = 0.02818 0.00121 0.00696 -0.01267 O272 4 0.066925 0.111850 0.583604 11.00000 0.02745 0.02130 = 0.01571 -0.00198 0.00134 -0.00363 MOLE 3 O31 4 0.706094 0.353474 0.536285 11.00000 0.02029 0.02135 = 0.02284 -0.00442 0.00416 -0.00453 H31 2 0.578842 0.325062 0.560806 11.00000 -1.50000 H32 2 0.813359 0.268144 0.556997 11.00000 -1.50000 HKLF 4 1 1 0 0 0 -1 0 0 -1 -1 REM hsy8 m22114 : space group P-1 REM R1 = 0.0355 for 3164 Fo > 4sig(Fo) and 0.0450 for all 3737 data REM 238 parameters refined using 0 restraints END WGHT 0.0300 0.2902 REM Instructions for potential hydrogen bonds HTAB N11 O271 HTAB N11 O272 EQIV $1 -x+1, -y+1, -z+1 HTAB N11 O31_$1 EQIV $2 x-1, y, z HTAB C12 O31_$2 EQIV $3 -x, -y, -z+1 HTAB C12 O272_$3 HTAB C16 O31 HTAB O31 O271 EQIV $4 x+1, y, z HTAB O31 O272_$4 REM Highest difference peak 0.254, deepest hole -0.196, 1-sigma level 0.040 Q1 1 0.1449 0.1315 0.6713 11.00000 0.05 0.25 Q2 1 0.5102 0.4209 0.2038 11.00000 0.05 0.23 Q3 1 0.6265 0.5592 0.1047 11.00000 0.05 0.22 Q4 1 0.2322 0.3992 0.3066 11.00000 0.05 0.22 Q5 1 0.3466 0.5231 0.1986 11.00000 0.05 0.21 Q6 1 -0.0361 -0.0511 0.7728 11.00000 0.05 0.21 Q7 1 0.4199 0.3403 0.3156 11.00000 0.05 0.20 Q8 1 0.0704 0.0356 0.7207 11.00000 0.05 0.20 Q9 1 0.0415 0.0807 0.7231 11.00000 0.05 0.20 Q10 1 0.4389 0.6030 0.0861 11.00000 0.05 0.19 Q11 1 0.0959 0.3773 0.3574 11.00000 0.05 0.19 Q12 1 0.4497 0.2615 0.3820 11.00000 0.05 0.19 Q13 1 0.1541 0.1577 0.7358 11.00000 0.05 0.19 Q14 1 -0.0421 0.0146 0.8323 11.00000 0.05 0.18 Q15 1 0.0349 -0.0969 0.8309 11.00000 0.05 0.18 Q16 1 0.2268 0.0781 0.7340 11.00000 0.05 0.18 Q17 1 0.3007 0.5764 0.1343 11.00000 0.05 0.18 Q18 1 0.4722 0.6485 0.0989 11.00000 0.05 0.18 Q19 1 0.6597 0.4735 0.1625 11.00000 0.05 0.17 Q20 1 0.6003 0.4071 0.1500 11.00000 0.05 0.17 ; _shelx_res_checksum 40277 _shelxl_version_number 2.014 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group N N11 0.22281(16) 0.29238(14) 0.44679(5) 0.0163(2) Uani d 1 . . H H11 0.172(2) 0.2234(19) 0.4908(8) 0.020 Uiso d 1 . . H H12 0.255(2) 0.403(2) 0.4565(7) 0.020 Uiso d 1 . . C C12 0.04640(18) 0.33021(16) 0.39257(6) 0.0175(2) Uani d 1 . . H H12A -0.0854 0.3983 0.4129 0.021 Uiso calc 1 . . H H12B 0.0020 0.2124 0.3839 0.021 Uiso calc 1 . . C C13 0.12736(18) 0.44242(16) 0.32002(6) 0.0172(2) Uani d 1 . . H H13A 0.0112 0.4575 0.2838 0.021 Uiso calc 1 . . H H13B 0.1524 0.5664 0.3278 0.021 Uiso calc 1 . . N N14 0.33332(15) 0.35614(13) 0.28973(5) 0.0147(2) Uani d 1 . . C C15 0.50502(18) 0.30670(16) 0.34411(6) 0.0163(2) Uani d 1 . . H H15A 0.5561 0.4205 0.3546 0.020 Uiso calc 1 . . H H15B 0.6336 0.2365 0.3230 0.020 Uiso calc 1 . . C C16 0.42143(19) 0.19258(16) 0.41561(6) 0.0177(2) Uani d 1 . . H H16A 0.3830 0.0734 0.4063 0.021 Uiso calc 1 . . H H16B 0.5394 0.1671 0.4515 0.021 Uiso calc 1 . . C C141 0.40488(18) 0.44038(15) 0.21853(6) 0.0149(2) Uani d 1 . . C C142 0.26572(19) 0.57118(16) 0.17307(6) 0.0199(2) Uani d 1 . . H H142 0.1188 0.6040 0.1906 0.024 Uiso calc 1 . . C C143 0.3394(2) 0.65311(16) 0.10304(6) 0.0213(3) Uani d 1 . . H H143 0.2432 0.7399 0.0725 0.026 Uiso calc 1 . . C C144 0.5535(2) 0.60750(16) 0.07820(6) 0.0189(2) Uani d 1 . . C C145 0.6944(2) 0.47632(16) 0.12051(6) 0.0199(2) Uani d 1 . . H H145 0.8406 0.4442 0.1021 0.024 Uiso calc 1 . . C C146 0.61972(19) 0.39295(16) 0.18972(6) 0.0178(2) Uani d 1 . . H H146 0.7152 0.3015 0.2186 0.021 Uiso calc 1 . . N N144 0.63672(18) 0.70469(14) 0.00703(6) 0.0242(2) Uani d 1 . . O O141 0.50758(17) 0.81136(14) -0.03222(5) 0.0352(2) Uani d 1 . . O O142 0.83458(17) 0.67621(15) -0.01004(6) 0.0421(3) Uani d 1 . . C C21 0.13555(18) 0.09842(14) 0.71032(6) 0.0156(2) Uani d 1 . . C C22 -0.05414(19) 0.01147(15) 0.73666(6) 0.0170(2) Uani d 1 . . H H22 -0.1565 -0.0072 0.7030 0.020 Uiso calc 1 . . C C23 -0.0937(2) -0.04784(16) 0.81206(6) 0.0207(2) Uani d 1 . . H H23 -0.2239 -0.1058 0.8299 0.025 Uiso calc 1 . . C C24 0.0564(2) -0.02246(16) 0.86119(6) 0.0229(3) Uani d 1 . . H H24 0.0297 -0.0636 0.9127 0.027 Uiso calc 1 . . C C25 0.2458(2) 0.06303(16) 0.83528(7) 0.0236(3) Uani d 1 . . H H25 0.3494 0.0793 0.8691 0.028 Uiso calc 1 . . C C26 0.2842(2) 0.12465(16) 0.76032(7) 0.0203(2) Uani d 1 . . H H26 0.4127 0.1852 0.7429 0.024 Uiso calc 1 . . C C27 0.18134(19) 0.16532(15) 0.62878(6) 0.0179(2) Uani d 1 . . O O271 0.32916(15) 0.27141(13) 0.61005(5) 0.0293(2) Uani d 1 . . O O272 0.06693(14) 0.11185(11) 0.58360(4) 0.02171(19) Uani d 1 . . O O31 0.70609(15) 0.35347(12) 0.53628(5) 0.02152(19) Uani d 1 . . H H31 0.579(3) 0.325(2) 0.5608(9) 0.032 Uiso d 1 . . H H32 0.813(3) 0.268(2) 0.5570(9) 0.032 Uiso d 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 N11 0.0197(5) 0.0150(5) 0.0136(5) -0.0029(4) 0.0017(4) -0.0017(4) C12 0.0152(5) 0.0199(6) 0.0168(5) -0.0021(4) 0.0012(4) -0.0027(4) C13 0.0147(5) 0.0189(5) 0.0165(5) 0.0002(4) 0.0009(4) -0.0011(4) N14 0.0129(4) 0.0170(5) 0.0133(4) -0.0004(4) 0.0003(3) -0.0016(3) C15 0.0142(5) 0.0186(5) 0.0153(5) 0.0005(4) -0.0002(4) -0.0023(4) C16 0.0189(6) 0.0174(5) 0.0154(5) 0.0014(4) -0.0004(4) -0.0015(4) C141 0.0166(5) 0.0138(5) 0.0149(5) -0.0035(4) 0.0003(4) -0.0038(4) C142 0.0173(6) 0.0229(6) 0.0178(6) 0.0004(5) 0.0000(4) -0.0011(4) C143 0.0238(6) 0.0203(6) 0.0181(6) 0.0008(5) -0.0032(5) -0.0002(4) C144 0.0267(6) 0.0166(5) 0.0138(5) -0.0061(5) 0.0018(4) -0.0023(4) C145 0.0203(6) 0.0205(6) 0.0186(6) -0.0023(5) 0.0036(4) -0.0048(4) C146 0.0181(6) 0.0167(5) 0.0174(5) 0.0009(4) 0.0003(4) -0.0020(4) N144 0.0324(6) 0.0222(5) 0.0170(5) -0.0051(4) 0.0035(4) -0.0018(4) O141 0.0423(6) 0.0372(6) 0.0203(5) -0.0024(5) -0.0027(4) 0.0089(4) O142 0.0364(6) 0.0463(6) 0.0329(5) 0.0013(5) 0.0165(4) 0.0092(5) C21 0.0167(5) 0.0110(5) 0.0180(5) 0.0009(4) 0.0008(4) -0.0019(4) C22 0.0169(5) 0.0158(5) 0.0186(5) -0.0011(4) 0.0002(4) -0.0043(4) C23 0.0226(6) 0.0172(6) 0.0209(6) -0.0024(5) 0.0060(5) -0.0026(4) C24 0.0348(7) 0.0164(6) 0.0158(5) 0.0018(5) 0.0008(5) -0.0021(4) C25 0.0302(7) 0.0180(6) 0.0236(6) 0.0003(5) -0.0100(5) -0.0047(5) C26 0.0190(6) 0.0142(5) 0.0271(6) -0.0019(4) -0.0013(5) -0.0024(4) C27 0.0171(5) 0.0130(5) 0.0211(6) 0.0017(4) 0.0036(4) -0.0004(4) O271 0.0260(5) 0.0318(5) 0.0282(5) -0.0127(4) 0.0070(4) 0.0012(4) O272 0.0275(5) 0.0213(4) 0.0157(4) -0.0036(3) 0.0013(3) -0.0020(3) O31 0.0203(4) 0.0214(4) 0.0228(4) -0.0045(4) 0.0042(3) -0.0044(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C16 N11 C12 . . 109.33(9) ? C16 N11 H11 . . 110.2(8) ? C12 N11 H11 . . 110.3(8) ? C16 N11 H12 . . 111.3(8) ? C12 N11 H12 . . 108.0(8) ? H11 N11 H12 . . 107.6(12) ? N11 C12 C13 . . 110.80(9) ? N11 C12 H12A . . 109.5 ? C13 C12 H12A . . 109.5 ? N11 C12 H12B . . 109.5 ? C13 C12 H12B . . 109.5 ? H12A C12 H12B . . 108.1 ? N14 C13 C12 . . 112.32(9) ? N14 C13 H13A . . 109.1 ? C12 C13 H13A . . 109.1 ? N14 C13 H13B . . 109.1 ? C12 C13 H13B . . 109.1 ? H13A C13 H13B . . 107.9 ? C141 N14 C13 . . 115.67(9) ? C141 N14 C15 . . 115.77(9) ? C13 N14 C15 . . 112.34(9) ? N14 C15 C16 . . 112.12(9) ? N14 C15 H15A . . 109.2 ? C16 C15 H15A . . 109.2 ? N14 C15 H15B . . 109.2 ? C16 C15 H15B . . 109.2 ? H15A C15 H15B . . 107.9 ? N11 C16 C15 . . 110.12(9) ? N11 C16 H16A . . 109.6 ? C15 C16 H16A . . 109.6 ? N11 C16 H16B . . 109.6 ? C15 C16 H16B . . 109.6 ? H16A C16 H16B . . 108.2 ? N14 C141 C142 . . 121.85(10) ? N14 C141 C146 . . 120.53(10) ? C142 C141 C146 . . 117.62(10) ? C143 C142 C141 . . 121.01(11) ? C143 C142 H142 . . 119.5 ? C141 C142 H142 . . 119.5 ? C144 C143 C142 . . 119.36(11) ? C144 C143 H143 . . 120.3 ? C142 C143 H143 . . 120.3 ? C143 C144 C145 . . 121.48(11) ? C143 C144 N144 . . 119.32(11) ? C145 C144 N144 . . 119.16(11) ? C146 C145 C144 . . 119.05(11) ? C146 C145 H145 . . 120.5 ? C144 C145 H145 . . 120.5 ? C145 C146 C141 . . 121.42(10) ? C145 C146 H146 . . 119.3 ? C141 C146 H146 . . 119.3 ? O141 N144 O142 . . 123.28(11) ? O141 N144 C144 . . 118.78(11) ? O142 N144 C144 . . 117.94(10) ? C26 C21 C22 . . 119.26(10) ? C26 C21 C27 . . 119.54(10) ? C22 C21 C27 . . 121.19(10) ? C23 C22 C21 . . 120.20(11) ? C23 C22 H22 . . 119.9 ? C21 C22 H22 . . 119.9 ? C24 C23 C22 . . 119.98(11) ? C24 C23 H23 . . 120.0 ? C22 C23 H23 . . 120.0 ? C23 C24 C25 . . 120.06(11) ? C23 C24 H24 . . 120.0 ? C25 C24 H24 . . 120.0 ? C26 C25 C24 . . 120.10(11) ? C26 C25 H25 . . 119.9 ? C24 C25 H25 . . 119.9 ? C25 C26 C21 . . 120.38(11) ? C25 C26 H26 . . 119.8 ? C21 C26 H26 . . 119.8 ? O271 C27 O272 . . 124.07(11) ? O271 C27 C21 . . 117.57(11) ? O272 C27 C21 . . 118.35(10) ? H31 O31 H32 . . 106.4(14) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag N11 C16 . 1.4857(14) ? N11 C12 . 1.4870(14) ? N11 H11 . 0.925(14) ? N11 H12 . 0.921(15) ? C12 C13 . 1.5167(15) ? C12 H12A . 0.9900 ? C12 H12B . 0.9900 ? C13 N14 . 1.4671(14) ? C13 H13A . 0.9900 ? C13 H13B . 0.9900 ? N14 C141 . 1.4044(14) ? N14 C15 . 1.4688(14) ? C15 C16 . 1.5134(15) ? C15 H15A . 0.9900 ? C15 H15B . 0.9900 ? C16 H16A . 0.9900 ? C16 H16B . 0.9900 ? C141 C142 . 1.4049(16) ? C141 C146 . 1.4081(16) ? C142 C143 . 1.3853(16) ? C142 H142 . 0.9500 ? C143 C144 . 1.3764(17) ? C143 H143 . 0.9500 ? C144 C145 . 1.3841(17) ? C144 N144 . 1.4581(14) ? C145 C146 . 1.3780(16) ? C145 H145 . 0.9500 ? C146 H146 . 0.9500 ? N144 O141 . 1.2226(14) ? N144 O142 . 1.2268(14) ? C21 C26 . 1.3911(16) ? C21 C22 . 1.3953(16) ? C21 C27 . 1.5084(15) ? C22 C23 . 1.3896(16) ? C22 H22 . 0.9500 ? C23 C24 . 1.3840(18) ? C23 H23 . 0.9500 ? C24 C25 . 1.3869(18) ? C24 H24 . 0.9500 ? C25 C26 . 1.3838(17) ? C25 H25 . 0.9500 ? C26 H26 . 0.9500 ? C27 O271 . 1.2476(14) ? C27 O272 . 1.2692(14) ? O31 H31 . 0.893(17) ? O31 H32 . 0.909(17) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag N11 H11 O271 . 0.926(14) 2.564(14) 3.1009(13) 117.4(10) y N11 H11 O272 . 0.926(14) 1.857(14) 2.7781(12) 172.9(13) y N11 H12 O31 2_666 0.920(15) 1.884(15) 2.7965(14) 171.0(12) y O31 H31 O271 . 0.892(18) 1.757(18) 2.6486(13) 179(3) y O31 H32 O272 1_655 0.908(17) 1.862(17) 2.7581(12) 168.8(16) y C12 H12B O272 2_556 0.99 2.45 3.3751(15) 156 y C146 H146 Cg1 2_656 0.95 2.67 3.4363(13) 138 y loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C16 N11 C12 C13 . . . . -58.34(12) ? N11 C12 C13 N14 . . . . 54.53(12) ? C12 C13 N14 C141 . . . . 172.83(9) ? C12 C13 N14 C15 . . . . -51.20(12) ? C141 N14 C15 C16 . . . . -171.67(9) ? C13 N14 C15 C16 . . . . 52.40(12) ? C12 N11 C16 C15 . . . . 59.27(12) ? N14 C15 C16 N11 . . . . -56.67(12) ? C13 N14 C141 C142 . . . . -13.70(15) ? C15 N14 C141 C142 . . . . -148.15(11) ? C13 N14 C141 C146 . . . . 167.53(10) ? C15 N14 C141 C146 . . . . 33.07(14) ? N14 C141 C142 C143 . . . . 179.86(11) ? C146 C141 C142 C143 . . . . -1.33(17) ? C141 C142 C143 C144 . . . . -1.02(18) ? C142 C143 C144 C145 . . . . 2.49(18) ? C142 C143 C144 N144 . . . . -174.99(11) ? C143 C144 C145 C146 . . . . -1.51(18) ? N144 C144 C145 C146 . . . . 175.97(10) ? C144 C145 C146 C141 . . . . -0.95(17) ? N14 C141 C146 C145 . . . . -178.85(10) ? C142 C141 C146 C145 . . . . 2.33(17) ? C143 C144 N144 O141 . . . . -7.29(17) ? C145 C144 N144 O141 . . . . 175.18(11) ? C143 C144 N144 O142 . . . . 171.98(12) ? C145 C144 N144 O142 . . . . -5.55(17) ? C26 C21 C22 C23 . . . . 0.09(16) ? C27 C21 C22 C23 . . . . -179.53(10) ? C21 C22 C23 C24 . . . . -0.69(17) ? C22 C23 C24 C25 . . . . 0.35(18) ? C23 C24 C25 C26 . . . . 0.59(18) ? C24 C25 C26 C21 . . . . -1.19(17) ? C22 C21 C26 C25 . . . . 0.85(17) ? C27 C21 C26 C25 . . . . -179.52(10) ? C26 C21 C27 O271 . . . . -12.91(16) ? C22 C21 C27 O271 . . . . 166.71(11) ? C26 C21 C27 O272 . . . . 167.61(10) ? C22 C21 C27 O272 . . . . -12.77(16) ? _cod_database_fobs_code 2244131