#------------------------------------------------------------------------------ #$Date: 2019-12-25 22:12:51 +0200 (Wed, 25 Dec 2019) $ #$Revision: 245851 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/31/13/2311396.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_2311396 loop_ _publ_author_name 'Then, Li Yee' 'Chidan Kumar, C. S.' 'Kwong, Huey Chong' 'Win, Yip-Foo' 'Mah, Siau Hui' 'Quah, Ching Kheng' 'Naveen, S.' 'Warad, Ismail' _publ_section_title ; Two closely related 2-(benzo-furan-2-yl)-2-oxoethyl benzoates: structural differences and C-H⋯O hydrogen-bonded supra-molecular assemblies. ; _journal_issue 'Pt 7' _journal_name_full 'Acta crystallographica. Section E, Crystallographic communications' _journal_page_first 1087 _journal_page_last 1091 _journal_paper_doi 10.1107/S2056989017009422 _journal_volume 73 _journal_year 2017 _chemical_formula_iupac 'C17 H13 N O4' _chemical_formula_moiety 'C17 H13 N O4' _chemical_formula_sum 'C17 H13 N O4' _chemical_formula_weight 295.28 _chemical_name_systematic ; 2-(1H-1-Benzofuran-2-yl)-2-oxoethyl 2-aminobenzoate ; _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 _audit_creation_method SHELXL-2013 _cell_angle_alpha 93.562(3) _cell_angle_beta 91.167(3) _cell_angle_gamma 98.714(3) _cell_formula_units_Z 2 _cell_length_a 5.1839(12) _cell_length_b 10.853(3) _cell_length_c 12.269(3) _cell_measurement_reflns_used 5796 _cell_measurement_temperature 297(2) _cell_measurement_theta_max 27.86 _cell_measurement_theta_min 2.44 _cell_volume 680.7(3) _computing_cell_refinement ; SAINT (Bruker, 2009) ; _computing_data_collection ; APEX2 (Bruker, 2009) ; _computing_data_reduction ; SAINT (Bruker, 2009) ; _computing_molecular_graphics ; SHELXL2013 (Sheldrick, 2015b) ; _computing_publication_material ; SHELXL2013 (Sheldrick, 2015b) and PLATON (Spek, 2009) ; _computing_structure_refinement ; SHELXL2013 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2013 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 297(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type ; Bruker APEXII DUO CCD area-detector ; _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0373 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 17052 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.497 _diffrn_reflns_theta_min 1.664 _exptl_absorpt_coefficient_mu 0.104 _exptl_absorpt_correction_T_max 0.978 _exptl_absorpt_correction_T_min 0.871 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2009) ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.441 _exptl_crystal_description Block _exptl_crystal_F_000 308 _exptl_crystal_size_max 0.396 _exptl_crystal_size_mid 0.320 _exptl_crystal_size_min 0.213 _refine_diff_density_max 0.176 _refine_diff_density_min -0.179 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.082 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 207 _refine_ls_number_reflns 3105 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.082 _refine_ls_R_factor_all 0.0735 _refine_ls_R_factor_gt 0.0464 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+0.1899P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1032 _refine_ls_wR_factor_ref 0.1229 _reflns_number_gt 2214 _reflns_number_total 3105 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file qm2116sup1.cif _cod_data_source_block II _cod_original_cell_volume 680.6(3) _cod_database_code 2311396 _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 0.960 _shelx_estimated_absorpt_t_max 0.978 _shelx_hkl_file ; -1 0 0 554.238 16.6416 3 -1 0 0 505.051 16.5288 4 -1 0 0 546.171 16.6692 1 -1 0 0 560.704 16.9961 7 1 0 0 558.286 16.6687 1 1 0 0 551.144 16.5389 4 1 0 0 551.116 16.6347 5 1 0 0 520.867 16.5168 6 1 0 0 530.344 16.5802 2 -2 0 0 806.502 25.9917 1 -2 0 0 806.752 25.7119 6 -2 0 0 857.846 26.6962 7 -2 0 0 872.219 26.0240 3 2 0 0 815.014 25.8568 2 2 0 0 865.636 25.7695 4 2 0 0 860.803 25.9630 5 2 0 0 835.799 25.7480 6 -3 0 0 37.9431 1.94189 6 -3 0 0 39.4163 2.34902 3 -3 0 0 37.1262 3.00965 7 3 0 0 36.7706 2.05542 2 3 0 0 38.6032 1.93377 4 3 0 0 39.2780 1.92692 6 3 0 0 38.5306 2.23095 5 -4 0 0 24.9977 3.40443 7 -4 0 0 25.7144 1.77054 6 -4 0 0 21.4437 2.26417 3 4 0 0 21.4213 1.80130 4 4 0 0 21.9295 2.10568 5 4 0 0 24.9323 1.71357 6 4 0 0 24.4988 1.90516 2 -5 0 0 14.4066 2.38911 3 -5 0 0 17.6968 1.95428 6 -5 0 0 20.4801 3.53369 7 5 0 0 20.9914 2.51706 5 5 0 0 17.6102 1.94426 6 5 0 0 19.9955 2.20404 2 -6 0 0 8.86043 2.57765 7 -6 0 0 4.71811 2.08337 3 6 0 0 3.55487 1.56450 2 6 0 0 1.31130 1.61396 5 6 -1 0 0.78368 1.30798 2 6 -1 0 -1.3332 1.38350 5 -6 1 0 -1.6427 1.17540 6 -6 1 0 -0.4853 1.60237 3 5 -1 0 11.3756 2.09002 5 5 -1 0 12.3506 1.87695 2 -5 1 0 9.15781 1.50613 6 -5 1 0 12.3610 2.66638 7 -5 1 0 9.01499 2.00391 3 4 -1 0 28.8879 1.83492 6 4 -1 0 28.7230 1.97931 2 4 -1 0 27.6860 2.28032 5 4 -1 0 27.4449 2.08476 4 -4 1 0 25.7471 1.85599 6 -4 1 0 26.1803 3.12853 7 -4 1 0 23.9161 2.37237 3 3 -1 0 19.2324 1.59152 5 3 -1 0 19.1131 1.48446 4 3 -1 0 17.4148 1.25219 6 3 -1 0 17.9795 1.33930 2 -3 1 0 17.1686 1.32405 6 -3 1 0 19.3266 1.74957 3 -3 1 0 17.3744 2.18119 7 2 -1 0 -0.1825 0.23312 6 2 -1 0 0.12435 0.31606 2 2 -1 0 -0.2251 0.34066 5 2 -1 0 -0.0614 0.36557 4 -2 1 0 -1.0813 0.57078 7 -2 1 0 -0.0763 0.25588 6 -2 1 0 -0.1903 0.39948 3 1 -1 0 3224.33 101.107 2 1 -1 0 3291.02 101.565 5 1 -1 0 3338.37 101.669 4 -1 1 0 3376.46 101.289 6 -1 1 0 3399.30 102.039 7 -1 1 0 3392.23 101.467 3 0 -1 0 770.905 22.1798 1 0 -1 0 694.912 22.0209 2 0 -1 0 768.121 21.8989 7 0 -1 0 704.762 21.7752 5 0 -1 0 692.959 21.8721 4 0 -1 0 719.129 21.8199 3 0 1 0 743.021 21.8790 2 0 1 0 691.147 21.8679 4 0 1 0 725.756 21.8210 6 0 1 0 721.294 22.3390 1 0 1 0 701.243 21.7866 3 0 1 0 763.767 21.9442 7 0 1 0 695.843 21.7732 5 -1 -1 0 115.659 4.26294 1 -1 -1 0 113.575 3.68665 4 -1 -1 0 119.604 4.39654 7 -1 -1 0 115.124 3.79711 3 1 1 0 109.797 3.74726 6 1 1 0 114.495 3.85616 2 1 1 0 115.303 3.82472 5 1 1 0 112.412 3.68375 4 -2 -1 0 209.163 7.62113 7 -2 -1 0 202.746 6.67947 3 -2 -1 0 194.465 7.04718 1 2 1 0 192.489 6.35669 4 2 1 0 200.674 6.66059 5 2 1 0 187.284 6.42962 6 2 1 0 190.283 6.62425 2 -3 -1 0 4.71575 1.13361 1 -3 -1 0 5.76685 1.75862 7 -3 -1 0 4.83789 1.03170 3 3 1 0 5.13713 0.74085 4 3 1 0 4.92516 0.94998 5 3 1 0 3.36664 0.65694 6 3 1 0 5.31387 0.90586 2 -4 -1 0 28.4673 2.53868 1 -4 -1 0 26.5989 3.73116 7 -4 -1 0 23.7610 2.43238 3 -4 -1 0 26.7159 1.88533 6 4 1 0 25.3037 1.82314 6 4 1 0 28.3113 2.12453 2 4 1 0 29.2114 2.26720 5 -5 -1 0 -0.6702 1.43186 3 -5 -1 0 0.39061 0.94248 6 -5 -1 0 0.48958 2.15172 7 5 1 0 0.82809 0.84387 6 5 1 0 0.00208 1.27174 5 5 1 0 0.11747 1.04291 2 -6 -1 0 5.74832 2.30352 7 -6 -1 0 3.32122 1.92882 3 6 1 0 0.48811 1.63593 5 6 1 0 3.23346 1.50261 2 6 -2 0 11.4372 2.37492 5 6 -2 0 12.2627 2.10349 2 -6 2 0 9.01279 2.36709 3 -6 2 0 8.24446 1.69123 6 5 -2 0 5.32485 1.60266 5 5 -2 0 6.51714 1.46846 2 -5 2 0 9.83590 2.35391 7 -5 2 0 6.93091 1.84909 3 -5 2 0 6.65470 1.40317 6 4 -2 0 23.6188 1.83670 2 4 -2 0 24.1982 2.14308 5 4 -2 0 24.3124 2.15856 4 -4 2 0 19.8207 2.69730 7 -4 2 0 20.1223 2.27273 3 -4 2 0 25.3389 1.85071 6 3 -2 0 -0.3657 0.40295 2 3 -2 0 0.01264 0.58132 5 3 -2 0 0.37946 0.69541 4 -3 2 0 -0.1705 0.65282 3 -3 2 0 -0.0440 0.87424 7 -3 2 0 -0.8144 0.39016 6 2 -2 0 56.8063 2.32730 2 2 -2 0 59.4106 2.57071 4 2 -2 0 56.6440 2.45812 5 -2 2 0 57.9896 2.58037 3 -2 2 0 59.0930 2.78240 7 -2 2 0 58.3299 2.38359 6 1 -2 0 23.4801 1.26138 1 1 -2 0 20.7162 0.94775 2 1 -2 0 20.4703 1.05128 5 1 -2 0 21.3132 1.25170 4 -1 2 0 20.1709 1.00662 6 -1 2 0 18.0219 1.03700 7 -1 2 0 19.5659 1.11432 3 0 -2 0 471.422 15.0137 5 0 -2 0 514.012 15.2577 7 0 -2 0 503.726 15.2331 4 0 -2 0 522.226 15.8218 1 0 2 0 458.450 15.0033 5 0 2 0 505.034 15.1143 6 0 2 0 496.242 15.2321 7 0 2 0 503.879 15.0989 2 0 2 0 466.479 15.0289 3 -1 -2 0 106.343 4.37511 1 -1 -2 0 97.5112 3.39315 3 -1 -2 0 109.572 4.23905 7 -1 -2 0 95.4990 3.35432 4 1 2 0 101.213 3.42336 3 1 2 0 95.2734 3.42746 6 1 2 0 101.800 3.46405 5 1 2 0 98.4266 3.54048 2 -2 -2 0 7.13548 0.84582 3 -2 -2 0 6.15861 1.41848 7 -2 -2 0 6.71779 1.39323 1 2 2 0 5.76134 0.53585 4 2 2 0 7.17327 0.80427 2 2 2 0 6.51655 0.66181 6 2 2 0 6.43470 0.75671 5 -3 -2 0 59.3468 2.90083 3 -3 -2 0 56.2672 3.42402 1 -3 -2 0 53.2113 3.97027 7 3 2 0 53.6821 2.74156 2 3 2 0 59.5878 2.81200 5 3 2 0 53.7672 2.47966 6 3 2 0 54.5642 2.25520 4 -4 -2 0 -0.9465 0.61356 6 -4 -2 0 0.10799 1.00547 3 -4 -2 0 -1.9852 1.79491 7 -4 -2 0 -0.9242 1.03917 1 4 2 0 0.70400 0.81709 2 4 2 0 0.18948 0.59184 6 4 2 0 0.68600 0.93377 5 -5 -2 0 12.2608 1.67282 6 -5 -2 0 13.8478 3.73425 7 -5 -2 0 11.2763 2.33692 3 5 2 0 15.9171 2.27664 2 5 2 0 11.5356 1.54935 6 5 2 0 9.93898 2.01981 5 -6 -2 0 12.2429 3.34356 7 -6 -2 0 4.03676 2.08518 3 6 2 0 5.15772 1.84450 2 6 2 0 6.00268 2.00217 5 6 -3 0 44.1643 3.37312 2 6 -3 0 39.6367 3.67202 5 -6 3 0 38.0762 3.21159 6 -6 3 0 35.4688 4.05800 3 5 -3 0 0.56628 0.97024 2 5 -3 0 -2.0748 1.10497 5 -5 3 0 -1.2953 1.33024 3 -5 3 0 -1.1565 1.03565 6 -5 3 0 1.79090 1.54237 7 4 -3 0 1.66070 1.00797 5 4 -3 0 1.06256 0.73131 2 4 -3 0 2.24094 1.28863 4 -4 3 0 1.38686 0.76163 6 -4 3 0 0.68811 1.11496 3 -4 3 0 1.34582 1.30563 7 3 -3 0 126.570 4.87478 5 3 -3 0 121.135 4.95053 4 3 -3 0 124.607 4.60368 2 -3 3 0 115.844 5.20123 7 -3 3 0 125.119 4.70797 6 -3 3 0 114.272 4.95792 3 2 -3 0 18.2361 1.47940 4 2 -3 0 15.9228 1.19600 5 2 -3 0 16.0505 1.03213 2 2 -3 0 16.4499 1.26900 1 -2 3 0 16.6010 1.14158 6 -2 3 0 15.8710 1.29459 7 -2 3 0 15.3859 1.31452 3 1 -3 0 147.796 4.95590 5 1 -3 0 142.240 5.22794 4 1 -3 0 147.841 4.87463 2 1 -3 0 155.573 5.57902 1 -1 3 0 151.886 5.00463 6 -1 3 0 147.860 4.87612 2 -1 3 0 139.404 4.97838 3 0 -3 0 737.798 22.6383 1 0 -3 0 732.211 21.8004 7 0 -3 0 686.583 21.7233 4 0 -3 0 672.068 21.4173 5 0 3 0 716.173 21.4472 5 0 3 0 712.966 21.5716 6 0 3 0 658.957 21.4289 3 0 3 0 709.813 21.5498 2 -1 -3 0 2.38958 1.02629 7 -1 -3 0 1.12544 1.06140 1 -1 -3 0 0.81976 0.37999 4 -1 -3 0 1.06399 0.31299 3 1 3 0 1.48888 0.37661 6 1 3 0 2.06352 0.49628 2 1 3 0 1.59984 0.39351 3 1 3 0 1.61404 0.36531 5 -2 -3 0 1.92972 0.59266 3 -2 -3 0 1.92733 1.28658 1 -2 -3 0 2.02679 0.47859 4 -2 -3 0 1.56443 1.33258 7 2 3 0 2.35538 0.65582 2 2 3 0 2.17135 0.43281 4 2 3 0 2.07964 0.50115 6 2 3 0 2.74092 0.60266 5 -3 -3 0 6.63906 2.12299 7 -3 -3 0 8.13018 1.22865 3 -3 -3 0 9.10125 1.99088 1 3 3 0 7.29775 0.70442 4 3 3 0 7.86332 1.22354 2 3 3 0 7.35723 1.14638 5 3 3 0 7.57025 0.95315 6 -4 -3 0 71.8699 5.74444 7 -4 -3 0 80.1950 4.21738 3 -4 -3 0 85.5912 5.10309 1 4 3 0 81.5928 4.09938 2 4 3 0 85.6013 4.12894 5 4 3 0 83.4021 3.71110 6 -5 -3 0 12.6013 1.71082 6 -5 -3 0 9.50891 2.22711 3 -5 -3 0 11.1461 3.45975 7 5 3 0 9.00255 1.94221 5 5 3 0 10.9853 1.58062 6 5 3 0 15.3616 2.18181 2 -6 -3 0 11.4541 3.50781 7 -6 -3 0 5.82662 2.29997 3 6 3 0 5.62872 1.90342 2 6 3 0 3.47333 1.93511 5 6 -4 0 10.4358 2.39550 5 6 -4 0 13.2293 2.09081 2 -6 4 0 8.30825 1.88311 6 -6 4 0 8.67518 2.38015 3 5 -4 0 5.68626 2.03417 4 5 -4 0 10.7123 1.67450 2 5 -4 0 9.10518 1.95695 5 -5 4 0 7.00445 1.95464 3 -5 4 0 9.82047 1.70938 6 4 -4 0 104.032 5.18371 4 4 -4 0 112.067 4.50329 2 4 -4 0 99.4822 4.79357 5 -4 4 0 101.175 5.07797 3 -4 4 0 106.799 5.32562 7 -4 4 0 110.276 4.65974 6 3 -4 0 2.57193 1.18000 4 3 -4 0 1.69542 0.60858 2 3 -4 0 1.60684 0.79505 5 -3 4 0 0.28558 0.72821 7 -3 4 0 1.99748 0.65325 6 -3 4 0 1.19476 0.85725 3 2 -4 0 1.01026 0.87020 1 2 -4 0 -0.0579 0.27482 2 2 -4 0 -0.1832 0.39705 5 2 -4 0 -0.2402 0.73923 4 -2 4 0 -0.2177 0.49904 3 -2 4 0 -0.4079 0.35238 6 -2 4 0 0.06974 0.35706 2 1 -4 0 19.7761 1.52355 4 1 -4 0 23.7490 2.03698 1 1 -4 0 18.5690 1.10523 5 -1 4 0 18.9383 1.10339 2 -1 4 0 19.2279 1.19360 6 -1 4 0 20.3078 1.19656 3 0 -4 0 88.9848 3.53597 7 0 -4 0 83.4093 3.44968 4 0 -4 0 92.1578 3.12069 5 0 -4 0 92.4803 4.49759 1 0 4 0 87.3098 3.10168 5 0 4 0 84.8739 3.10892 3 0 4 0 87.3459 3.24749 2 0 4 0 90.5962 3.28795 6 -1 -4 0 186.901 6.87388 7 -1 -4 0 163.865 5.87137 4 -1 -4 0 178.739 7.39974 1 -1 -4 0 175.907 5.72647 3 1 4 0 168.645 5.90148 6 1 4 0 176.000 5.82128 5 1 4 0 169.561 5.75525 3 1 4 0 171.403 6.01078 2 -2 -4 0 212.487 7.28558 3 -2 -4 0 212.872 8.79182 7 -2 -4 0 211.335 8.92354 1 -2 -4 0 220.790 7.19117 4 2 4 0 218.068 7.37155 6 2 4 0 216.084 7.36494 5 2 4 0 218.301 7.56950 2 -3 -4 0 23.8892 1.94132 3 -3 -4 0 22.8702 3.38547 7 -3 -4 0 20.9011 3.03565 1 3 4 0 21.2728 1.76677 5 3 4 0 23.9202 1.60718 4 3 4 0 23.3486 1.61004 6 3 4 0 22.1941 1.85825 2 -4 -4 0 34.5341 2.89714 3 -4 -4 0 26.0869 4.28122 7 -4 -4 0 39.4665 3.93227 1 4 4 0 37.0836 2.40807 6 4 4 0 33.3512 2.71674 5 4 4 0 35.5245 2.87288 2 -5 -4 0 52.5672 5.67283 7 -5 -4 0 46.8864 3.83447 3 5 4 0 48.4118 3.52566 5 5 4 0 54.0722 3.33186 6 5 4 0 50.5140 3.65344 2 -6 -4 0 1.03672 1.83576 3 -6 -4 0 9.10141 3.34789 7 6 4 0 4.89186 2.07984 2 6 4 0 0.59139 1.74032 5 6 -5 0 5.61816 1.73038 2 6 -5 0 3.43761 1.72645 5 -6 5 0 3.77430 1.57135 6 -6 5 0 4.77638 2.07720 3 5 -5 0 6.42429 1.57750 2 5 -5 0 4.28493 2.22106 4 5 -5 0 6.83057 1.83378 5 -5 5 0 7.43922 1.58726 6 -5 5 0 4.27392 1.81230 3 4 -5 0 119.725 5.29652 5 4 -5 0 124.716 4.97822 2 4 -5 0 117.300 5.80672 4 -4 5 0 114.201 5.56862 7 -4 5 0 122.542 5.18964 6 -4 5 0 115.284 5.61740 3 3 -5 0 113.433 4.71937 5 3 -5 0 119.466 5.31314 4 3 -5 0 121.397 4.51452 2 3 -5 0 113.151 5.17426 1 -3 5 0 110.742 4.64001 6 -3 5 0 112.981 4.44672 2 -3 5 0 109.058 4.69669 7 -3 5 0 116.722 4.99183 3 2 -5 0 11.9605 2.09409 1 2 -5 0 12.9256 1.04010 2 2 -5 0 11.1676 1.17179 5 2 -5 0 12.2669 1.72096 4 -2 5 0 11.7320 1.06450 2 -2 5 0 14.9111 1.35928 3 -2 5 0 16.2091 1.31576 6 1 -5 0 133.966 4.76592 5 1 -5 0 124.225 5.24940 4 1 -5 0 142.033 6.21323 1 -1 5 0 138.487 4.86143 3 -1 5 0 139.047 4.82436 2 -1 5 0 137.314 4.94655 6 0 -5 0 10.8419 1.31191 7 0 -5 0 10.1304 0.77188 5 0 -5 0 10.0702 1.22400 4 0 -5 0 11.7201 2.20367 1 0 5 0 10.1695 0.85466 3 0 5 0 8.95292 0.97666 6 0 5 0 9.32540 0.73367 5 0 5 0 9.28684 0.96059 2 -1 -5 0 107.032 5.73299 1 -1 -5 0 112.704 5.05937 7 -1 -5 0 105.245 3.76739 3 -1 -5 0 103.092 4.05976 4 1 5 0 103.182 3.81161 3 1 5 0 105.869 4.03032 6 1 5 0 105.468 4.11748 2 1 5 0 105.930 3.87599 5 -2 -5 0 82.7050 4.95257 7 -2 -5 0 81.3641 3.30820 4 -2 -5 0 81.9461 3.35637 3 -2 -5 0 88.7947 5.32891 1 2 5 0 84.2835 3.69611 2 2 5 0 89.9950 3.49460 5 2 5 0 78.7201 3.46652 6 -3 -5 0 1.58007 2.08366 1 -3 -5 0 1.93551 2.05208 7 -3 -5 0 0.61509 0.82111 3 3 5 0 1.47745 0.70504 6 3 5 0 2.11028 0.83988 5 3 5 0 0.94163 0.77600 2 -4 -5 0 -0.7048 2.25742 7 -4 -5 0 2.61824 1.93545 1 -4 -5 0 0.37818 1.13494 3 4 5 0 -0.0074 1.07911 2 4 5 0 -0.8238 0.97741 5 4 5 0 0.97155 0.82381 6 -5 -5 0 6.64359 2.98775 7 -5 -5 0 -0.1652 1.36476 3 5 5 0 2.28148 1.56667 2 5 5 0 0.18909 1.37953 5 6 -6 0 0.54967 1.59778 5 -6 6 0 1.53925 1.92179 3 -6 6 0 1.98528 1.48524 6 5 -6 0 9.71048 1.68207 2 5 -6 0 8.77534 2.64408 4 5 -6 0 8.72892 2.00361 5 -5 6 0 9.43856 2.15152 3 -5 6 0 14.1521 1.84897 2 -5 6 0 14.1574 2.14430 6 4 -6 0 2.24300 1.71930 4 4 -6 0 2.09032 0.96357 2 4 -6 0 3.59529 1.29124 5 -4 6 0 1.45019 1.39114 3 -4 6 0 4.05988 1.09836 2 -4 6 0 1.11432 1.05624 6 3 -6 0 227.817 7.84527 2 3 -6 0 218.399 8.10300 5 3 -6 0 229.500 8.80828 4 3 -6 0 219.631 8.96281 1 -3 6 0 223.063 8.35738 3 -3 6 0 224.622 8.13354 6 -3 6 0 220.542 7.81113 2 2 -6 0 92.5289 3.83808 5 2 -6 0 99.7596 4.57244 4 2 -6 0 95.4378 5.23904 1 -2 6 0 91.3337 3.95180 6 -2 6 0 91.4070 3.95461 3 -2 6 0 93.8443 3.73079 2 1 -6 0 113.144 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1 -2 -5 -13 3.08772 2.26272 7 -2 -5 -13 5.39329 1.59051 3 2 5 13 4.67745 1.99792 3 2 5 13 3.16622 1.37253 6 2 -6 -13 1.02036 2.62631 1 2 -6 -13 -1.2746 1.54457 4 -2 6 13 -1.1512 2.69307 7 -2 6 13 -2.3618 1.45491 3 1 -6 -13 -0.3860 1.46180 4 1 -6 -13 0.14633 2.53554 1 -1 6 13 -2.3259 2.59784 7 -1 6 13 -0.5550 1.60491 3 0 -6 -13 4.41067 3.10634 1 0 -6 -13 8.47322 2.58173 7 0 6 13 1.06784 3.12196 7 0 6 13 2.48553 1.78487 3 0 6 13 2.84791 1.26097 6 -1 -6 -13 -3.3116 2.09158 1 -1 -6 -13 1.42737 1.83139 7 1 6 13 -0.6334 1.60484 3 1 6 13 -0.1410 1.00880 6 2 -7 -13 -0.2282 3.06593 1 1 -7 -13 6.73523 3.69806 1 1 -7 -13 5.20310 2.42913 4 -1 7 13 10.6504 2.59452 3 -1 7 13 5.26922 3.79822 7 0 -7 -13 4.79188 2.15434 7 0 -7 -13 -0.6282 2.86398 1 0 7 13 1.52471 1.35078 6 0 7 13 0.99521 1.71564 3 0 7 13 -1.0337 3.33334 7 -1 -7 14 25.6654 4.83139 1 0 7 -14 1.74309 1.55023 5 0 7 -14 -0.0791 1.57976 4 0 7 -14 -0.3351 1.45601 2 0 -7 14 0.88207 1.89859 4 1 -7 14 2.03970 1.68495 4 1 6 -14 6.86827 2.66426 4 1 6 -14 8.54787 2.20473 5 -1 -6 14 10.7076 3.03524 4 0 6 -14 2.33021 1.67694 2 0 6 -14 2.99598 1.91898 4 0 6 -14 1.76178 1.49430 5 0 -6 14 2.53613 1.99417 4 -1 6 -14 3.41364 1.44604 2 -1 6 -14 0.41831 1.48392 4 -1 6 -14 3.18942 1.59405 5 1 -6 14 5.65792 1.99189 4 -2 6 -14 8.90976 2.02458 2 -2 6 -14 7.16702 2.07362 5 -2 6 -14 9.57078 2.50615 4 2 -6 14 10.4948 2.38377 4 2 -6 14 10.6582 2.21959 5 2 5 -14 4.96984 2.29238 4 2 5 -14 5.17481 1.96542 5 -2 -5 14 8.18144 2.69951 7 -2 -5 14 1.54452 2.50661 4 1 5 -14 1.20018 1.44628 5 1 5 -14 0.91788 1.61667 4 -1 -5 14 2.67447 2.13727 4 -1 -5 14 2.84840 2.03377 7 0 5 -14 12.1416 2.36859 5 0 5 -14 13.8602 3.00748 4 0 -5 14 15.2677 3.08491 4 -1 5 -14 1.50880 1.34371 5 -1 5 -14 1.27738 1.21901 2 -1 5 -14 1.26916 1.53204 4 1 -5 14 4.53649 1.90622 4 -2 5 -14 4.06495 1.77909 4 -2 5 -14 4.69983 1.65655 5 -2 5 -14 3.44075 1.46966 2 2 -5 14 5.54967 1.79980 4 2 -5 14 4.89456 1.70327 5 2 4 -14 2.58273 1.83819 4 2 4 -14 2.07752 1.53547 5 -2 -4 14 10.3073 3.83379 1 -2 -4 14 3.15652 2.36542 7 1 4 -14 -0.7087 1.14158 5 1 4 -14 0.14830 1.47161 4 -1 -4 14 1.07328 1.97571 4 -1 -4 14 1.94655 2.13491 7 -1 -4 14 9.77595 3.64036 1 0 4 -14 3.80807 1.99070 4 0 4 -14 2.91974 1.31896 5 0 -4 14 3.20916 2.13498 7 0 -4 14 3.45751 2.06591 4 -1 4 -14 2.29395 1.70586 4 -1 4 -14 5.09894 1.57976 2 -1 4 -14 7.11257 1.79066 5 -1 4 -14 8.51929 2.64438 1 1 -4 14 6.24336 2.01302 4 -2 4 -14 -0.5257 1.27211 4 -2 4 -14 -1.6095 0.93990 2 -2 4 -14 0.22266 1.09137 5 2 -4 14 1.81133 1.33617 5 2 -4 14 0.09936 0.90684 2 2 -4 14 1.01461 1.40533 4 3 -4 14 -0.7607 0.96147 2 -3 -3 14 12.8407 4.71562 1 2 3 -14 4.34965 2.07530 4 2 3 -14 5.56244 1.84567 5 -2 -3 14 5.83560 2.70862 7 1 3 -14 15.0909 3.00784 4 1 3 -14 13.8483 2.37207 5 -1 -3 14 11.2031 2.81671 4 -1 -3 14 13.3694 3.37015 7 0 3 -14 3.71804 1.70605 4 0 3 -14 6.11749 1.58814 5 0 3 -14 6.68409 2.49223 1 0 -3 14 2.21981 1.78859 4 0 -3 14 3.98617 2.41673 7 0 -3 14 13.1966 4.72046 1 -1 3 -14 5.85407 2.10581 1 -1 3 -14 3.47998 1.81312 4 -1 3 -14 2.78847 1.31420 5 1 -3 14 10.8034 3.69780 1 1 -3 14 3.07523 1.84946 4 1 -3 14 2.57866 3.17854 7 -2 3 -14 0.84284 1.17484 2 -2 3 -14 2.75005 1.32501 5 -2 3 -14 2.23509 1.61098 4 2 -3 14 1.31199 0.94676 2 2 -3 14 1.53121 1.08726 5 -3 3 -14 2.10610 1.45906 2 -3 3 -14 1.55514 1.28447 6 3 -3 14 1.47279 1.20818 2 3 -3 14 1.58397 1.17919 6 3 2 -14 0.42617 1.48907 5 3 2 -14 -0.8372 1.58374 4 -3 -2 14 0.43183 2.56313 7 -3 -2 14 7.02313 3.76255 1 2 2 -14 1.23853 1.60591 4 2 2 -14 0.40867 1.15127 5 -2 -2 14 7.04512 3.54317 1 -2 -2 14 2.79726 2.17967 7 1 2 -14 3.91939 2.10670 1 1 2 -14 0.17218 1.10246 5 1 2 -14 -0.8210 1.26512 4 -1 -2 14 4.65437 3.57452 1 -1 -2 14 -0.4500 2.01030 7 0 2 -14 8.48446 1.73150 5 0 2 -14 7.38947 2.19505 4 0 -2 14 20.4210 5.43728 1 0 -2 14 10.2997 2.47994 4 0 -2 14 5.88642 2.74664 7 -1 2 -14 28.5561 2.75418 5 -1 2 -14 25.4714 3.17768 4 -1 2 -14 34.4091 3.14321 7 -1 2 -14 34.1157 4.29741 1 1 -2 14 27.4494 3.28355 4 1 -2 14 39.4656 5.58643 1 1 -2 14 23.2280 4.03056 7 -2 2 -14 1.61949 1.10976 6 -2 2 -14 1.80864 1.10925 3 -2 2 -14 1.54235 1.32646 2 2 -2 14 1.07382 1.00674 6 -3 2 -14 -0.4028 1.07474 3 -3 2 -14 -1.5583 1.09123 6 -3 2 -14 -1.0514 1.19158 2 3 -2 14 -0.8389 0.87141 6 3 -2 14 -0.3129 0.99624 2 3 1 -14 0.52455 1.69411 4 3 1 -14 6.91650 2.90960 1 3 1 -14 0.40465 1.35643 5 -3 -1 14 3.10255 2.55400 7 -3 -1 14 6.76741 4.00560 1 2 1 -14 0.30827 1.57948 4 2 1 -14 0.47281 1.14253 5 2 1 -14 4.24684 2.23623 1 -2 -1 14 4.22286 3.65655 1 -2 -1 14 1.74740 2.40684 7 1 1 -14 4.76182 2.34344 1 1 1 -14 0.58996 1.13290 5 1 1 -14 0.43021 1.43719 4 -1 -1 14 0.52573 2.19137 7 -1 -1 14 0.00210 3.63805 1 0 1 -14 98.6655 7.46687 1 0 1 -14 96.3226 5.17114 5 0 1 -14 94.9156 5.90496 4 0 -1 14 90.8198 6.80425 7 0 -1 14 115.297 8.90353 1 -1 1 -14 3.34435 1.20454 7 -1 1 -14 0.53739 1.16247 4 -1 1 -14 4.03516 1.99706 1 1 -1 14 1.15041 3.11494 1 1 -1 14 -0.7143 2.18562 7 1 -1 14 -0.7782 1.13259 3 -2 1 -14 0.68181 1.43142 7 -2 1 -14 0.06536 0.90949 3 -2 1 -14 -0.6691 0.97938 6 2 -1 14 -1.4922 1.13449 3 2 -1 14 -3.3103 2.12652 7 2 -1 14 -0.3882 0.73531 6 -3 1 -14 8.56386 1.93353 3 -3 1 -14 8.59727 1.98227 2 -3 1 -14 6.71675 1.69837 6 3 -1 14 8.18408 1.63084 6 3 -1 14 8.53302 1.80767 2 3 0 -14 8.35533 3.38308 1 3 0 -14 4.61909 2.21348 4 3 0 -14 3.05842 1.56080 5 -3 0 14 6.11099 2.78884 7 -3 0 14 11.2956 4.84921 1 2 0 -14 -0.9309 1.28245 4 2 0 -14 0.54984 1.11960 5 2 0 -14 5.66428 2.67135 1 -2 0 14 1.92073 3.83314 1 -2 0 14 1.19642 2.29079 7 1 0 -14 24.2202 4.20203 1 1 0 -14 14.3941 3.01723 4 -1 0 14 16.7321 3.68469 7 -1 0 14 18.0939 2.40440 3 -1 0 14 29.4303 6.49045 1 0 0 -14 5.12183 2.49319 1 0 0 -14 -0.2014 1.31842 4 0 0 14 3.38036 3.73086 1 0 0 14 2.30387 1.33063 3 0 0 14 1.92398 2.58080 7 -1 0 -14 18.4276 1.94613 3 -1 0 -14 13.9565 2.59374 4 -1 0 -14 20.6809 2.79518 7 -1 0 -14 16.2541 4.08446 1 1 0 14 8.79594 3.25549 7 1 0 14 9.95629 4.12768 1 1 0 14 12.5170 2.15061 3 -2 0 -14 3.49372 1.18285 3 -2 0 -14 5.17949 2.06315 7 -2 0 -14 3.80423 1.40347 6 2 0 14 5.12475 1.34375 6 2 0 14 4.04041 1.60319 3 3 -1 -14 4.21293 2.74943 1 3 -1 -14 2.15249 1.81361 4 -3 1 14 4.02721 2.80519 7 -3 1 14 6.48173 4.71396 1 2 -1 -14 3.22590 2.51474 1 2 -1 -14 1.25041 1.59847 4 -2 1 14 2.34018 3.63877 1 -2 1 14 0.99570 1.38869 3 -2 1 14 0.48928 2.30586 7 1 -1 -14 6.02859 2.83083 1 1 -1 -14 2.33567 1.67464 4 -1 1 14 4.95085 2.93938 7 -1 1 14 3.56387 1.46919 3 -1 1 14 5.32382 4.32355 1 0 -1 -14 10.4386 2.36114 4 0 -1 -14 12.0703 3.79119 1 0 1 14 11.7275 4.65359 1 0 1 14 11.9488 2.02133 3 0 1 14 12.3673 3.48623 7 -1 -1 -14 2.73664 1.46004 7 -1 -1 -14 0.82661 1.97701 1 -1 -1 -14 1.84787 0.85440 3 1 1 14 -1.2223 2.27980 7 1 1 14 0.10073 1.27580 3 -2 -1 -14 3.69303 3.05308 1 -2 -1 -14 7.66828 1.62857 3 -2 -1 -14 5.45983 1.53997 6 -2 -1 -14 5.98450 2.18268 7 2 1 14 2.69984 1.15694 6 2 1 14 4.34347 1.71395 3 3 -2 -14 1.35508 2.27886 1 3 -2 -14 -0.0321 1.54480 4 -3 2 14 -1.3916 2.08941 7 -3 2 14 -1.2130 4.13937 1 -3 2 14 -1.1302 1.38716 3 2 -2 -14 -0.6666 1.23472 4 2 -2 -14 0.51896 2.28163 1 -2 2 14 -1.5362 1.85451 7 -2 2 14 -2.2777 3.12212 1 -2 2 14 -0.4625 1.30782 3 1 -2 -14 0.45868 2.35197 1 1 -2 -14 -1.2548 1.12581 4 -1 2 14 0.75499 1.36569 3 -1 2 14 -2.4140 3.03603 1 -1 2 14 -0.7784 2.26640 7 0 -2 -14 1.55988 1.38767 4 0 -2 -14 0.98454 2.23135 1 0 2 14 1.33310 1.34313 3 0 2 14 1.60169 2.77894 7 -1 -2 -14 2.22469 1.40672 7 -1 -2 -14 -0.9756 1.81379 1 1 2 14 -3.0134 2.28774 7 1 2 14 1.27588 1.37907 6 1 2 14 -0.5886 1.37616 3 -2 -2 -14 1.02583 2.41481 1 -2 -2 -14 1.97645 1.10680 3 -2 -2 -14 3.69132 2.05877 7 2 2 14 0.34894 1.40501 3 2 2 14 1.66414 1.06445 6 3 -3 -14 0.40377 2.38726 1 -3 3 14 -3.1598 4.48837 1 2 -3 -14 1.69660 2.45634 1 2 -3 -14 0.01999 1.43189 4 -2 3 14 0.07110 2.48595 7 -2 3 14 0.40565 1.41097 3 1 -3 -14 -1.7720 1.00315 4 1 -3 -14 -1.1135 1.98434 1 -1 3 14 -1.1696 2.45677 7 -1 3 14 -0.2274 1.29796 3 0 -3 -14 3.98761 1.38787 7 0 -3 -14 0.32921 1.18711 4 0 -3 -14 -1.3975 1.99541 1 0 3 14 -0.5279 1.18059 3 0 3 14 -1.6508 2.23453 7 -1 -3 -14 3.59243 1.78707 7 -1 -3 -14 0.95996 2.38469 1 1 3 14 -1.8724 2.79820 7 1 3 14 -0.9927 1.43816 3 1 3 14 0.32409 0.87709 6 -2 -3 -14 8.24466 2.97258 7 -2 -3 -14 6.22233 3.24068 1 -2 -3 -14 10.4064 2.08110 3 2 3 14 5.04224 2.01924 3 2 3 14 5.40505 1.49705 6 2 -4 -14 0.21640 1.57620 4 2 -4 -14 0.85478 2.45855 1 -2 4 14 2.27395 1.74757 3 -2 4 14 0.07339 2.83771 7 1 -4 -14 4.65220 3.00629 1 1 -4 -14 2.46073 1.72635 4 -1 4 14 5.43615 3.28642 7 -1 4 14 2.92788 1.69932 3 0 -4 -14 0.54956 2.40452 1 0 -4 -14 3.72460 1.62971 7 0 4 14 0.30172 1.44059 3 0 4 14 -2.9384 2.32649 7 -1 -4 -14 4.52110 1.95762 7 -1 -4 -14 -0.7552 2.46447 1 1 4 14 2.97700 1.95030 3 1 4 14 2.34410 1.18326 6 1 4 14 0.98020 2.88193 7 2 -5 -14 1.41280 2.75323 1 2 -5 -14 0.80686 1.74243 4 -2 5 14 2.31265 1.85061 3 -2 5 14 2.94452 3.11179 7 1 -5 -14 3.89318 1.90662 4 1 -5 -14 5.72728 3.41208 1 -1 5 14 3.35093 3.27105 7 -1 5 14 5.64764 2.07852 3 0 -5 -14 -0.2120 2.59412 1 0 -5 -14 4.43153 1.91968 7 0 5 14 -0.5380 1.51227 3 0 5 14 0.22607 2.85447 7 -1 -5 -14 1.54794 1.85983 7 -1 -5 -14 -1.9077 2.34942 1 1 5 14 -0.9154 1.04175 6 1 -6 -14 1.51672 3.11903 1 0 -6 -14 -0.9639 2.67912 1 0 -6 15 42.9139 5.22548 1 -1 -5 15 35.6473 5.30780 1 0 5 -15 5.64200 2.35646 4 0 5 -15 3.59899 1.68502 5 0 -5 15 6.97802 2.49992 4 1 4 -15 -0.1459 1.68900 4 1 4 -15 -0.0772 1.33521 5 -1 -4 15 -1.5839 1.91085 4 -1 -4 15 1.72012 2.09381 7 0 -4 15 1.99967 1.93763 4 -1 4 -15 5.35061 2.07177 1 -1 4 -15 0.52064 1.64848 4 1 -4 15 1.16408 1.65700 4 -2 -3 15 8.67879 4.09869 1 1 3 -15 0.10059 1.30484 5 1 3 -15 0.51741 1.71181 4 -1 -3 15 1.09324 2.28866 7 -1 -3 15 8.68418 4.16990 1 0 3 -15 -0.1899 1.35779 4 0 3 -15 -0.6706 0.94729 5 0 3 -15 5.51346 2.17445 1 0 -3 15 10.9751 4.38342 1 0 -3 15 -0.1088 1.57219 4 0 -3 15 -0.8546 2.24226 7 -1 3 -15 0.43419 1.18289 5 -1 3 -15 3.73222 1.90814 1 -1 3 -15 0.18626 1.40381 4 1 -3 15 1.06071 1.67699 4 1 -3 15 12.6592 4.07859 1 2 2 -15 0.21019 1.28937 5 2 2 -15 5.13177 2.35610 1 -2 -2 15 3.62166 2.59841 7 -2 -2 15 8.63146 4.04372 1 1 2 -15 8.26707 2.88195 1 1 2 -15 2.56738 1.46112 5 1 2 -15 1.07691 1.73546 4 -1 -2 15 2.52042 2.49001 7 -1 -2 15 11.5411 4.51447 1 0 2 -15 2.75902 1.81098 4 0 2 -15 6.10980 2.29715 1 0 2 -15 2.67267 1.42638 5 0 -2 15 0.66606 2.44565 7 0 -2 15 10.0178 4.81680 1 -1 2 -15 4.17949 1.84767 4 -1 2 -15 8.23467 2.68793 1 1 -2 15 11.5625 4.04408 1 1 -2 15 3.14675 1.80629 4 2 1 -15 -0.0613 1.33522 5 2 1 -15 7.14416 2.86621 1 2 1 -15 1.53296 1.93247 4 -2 -1 15 6.54478 4.31195 1 -2 -1 15 0.25297 2.45164 7 1 1 -15 4.74690 2.50136 1 1 1 -15 -0.8600 1.43478 4 -1 -1 15 1.81781 2.26404 7 -1 -1 15 2.06746 4.11133 1 0 1 -15 14.1472 2.83601 4 0 -1 15 13.1799 3.74107 7 0 -1 15 20.0467 5.46120 1 -1 1 -15 5.56352 2.50125 1 -1 1 -15 1.17090 1.43862 4 1 -1 15 3.75742 3.44797 1 1 -1 15 0.77726 2.48442 7 -2 1 -15 0.25725 1.00850 3 -2 1 -15 2.69624 1.73190 7 2 -1 15 -0.2906 1.32142 3 2 -1 15 -5.4639 3.91495 7 2 0 -15 -0.0699 1.62027 4 2 0 -15 3.72065 2.69068 1 -2 0 15 -0.4868 2.31470 7 -2 0 15 3.39733 4.08678 1 1 0 -15 8.49695 2.53395 4 1 0 -15 12.4816 3.72710 1 -1 0 15 13.6092 5.22594 1 -1 0 15 11.7209 3.68647 7 0 0 -15 38.4405 3.58229 7 0 0 -15 37.8523 5.29189 1 0 0 -15 28.6834 3.69773 4 0 0 15 27.7251 3.30339 3 0 0 15 29.6732 4.78289 7 0 0 15 32.5305 6.32170 1 -1 0 -15 5.27793 1.24715 3 -1 0 -15 3.16680 2.52545 1 1 0 15 1.58004 1.43295 3 1 0 15 0.65167 2.94753 7 2 -1 -15 -0.4112 1.45531 4 2 -1 -15 4.52979 3.07731 1 -2 1 15 0.03787 3.91121 1 -2 1 15 1.18154 2.56675 7 1 -1 -15 14.2612 4.21821 1 1 -1 -15 9.70782 2.54967 4 -1 1 15 9.12933 1.94795 3 -1 1 15 8.20467 3.35167 7 -1 1 15 9.31749 4.39231 1 0 -1 -15 1.79708 2.55723 1 0 -1 -15 1.25511 1.48323 4 0 1 15 -3.1240 3.30424 1 0 1 15 1.73691 1.49880 3 0 1 15 -0.3057 2.70396 7 -1 -1 -15 6.77762 2.07710 7 -1 -1 -15 7.17663 3.13539 1 -1 -1 -15 8.82544 1.60164 3 1 1 15 2.43845 1.55114 3 1 1 15 1.41618 2.87879 7 2 -2 -15 0.12956 2.42929 1 2 -2 -15 -0.1217 1.48501 4 -2 2 15 -1.9678 3.72576 1 -2 2 15 -1.5073 1.44731 3 -2 2 15 0.84754 2.72055 7 1 -2 -15 2.18189 1.68415 4 1 -2 -15 1.68163 2.70820 1 -1 2 15 2.49711 1.56261 3 -1 2 15 -0.1907 2.70327 7 0 -2 -15 0.17380 2.36769 1 0 -2 -15 0.39927 1.36121 4 0 2 15 0.21231 1.42690 3 0 2 15 -3.6593 2.39832 7 -1 -2 -15 1.80587 1.70100 7 -1 -2 -15 1.06774 2.34940 1 -1 -2 -15 2.89728 1.00880 3 1 2 15 -0.5655 1.47412 3 1 2 15 -3.1100 2.57314 7 1 -3 -15 -0.0651 1.40633 4 1 -3 -15 -2.8465 2.07356 1 -1 3 15 0.87656 2.93642 7 -1 3 15 -1.6135 1.26218 3 0 -3 -15 -0.9475 2.34047 1 0 -3 -15 0.43063 1.78404 4 0 3 15 -2.1211 2.66752 7 0 3 15 -0.9036 1.32741 3 -1 -3 -15 -1.1343 2.28457 1 1 -4 -15 0.40125 2.65290 1 0 -4 -15 7.75208 3.72740 1 0 2 -16 6.42583 2.68571 1 0 -2 16 13.2118 4.45455 1 -1 -1 16 13.8648 6.39981 1 0 1 -16 5.77068 2.77129 1 0 -1 16 3.28617 3.91191 1 -1 0 16 12.6755 6.85541 1 0 0 -16 7.16518 3.45199 1 0 0 16 2.72491 3.95673 1 0 0 0 0.00 0.00 0 The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71092 5.097 10.691 12.078 93.735 91.107 98.566 ; _shelx_hkl_checksum 7811 _shelx_res_file ; TITL mo_bzf15_0m in P-1 CELL 0.71073 5.1839 10.8531 12.2685 93.562 91.167 98.714 ZERR 2.00 0.0012 0.0025 0.0028 0.003 0.003 0.003 LATT 1 SFAC C H N O UNIT 34 26 2 8 TEMP 24.000 SIZE 0.213 0.32 0.396 L.S. 10 BOND $H FMAP 2 1 60 PLAN 20 ACTA CONF OMIT -4 55 WGHT 0.046200 0.189900 FVAR 0.87139 N1 3 0.656294 0.678867 0.637334 11.00000 0.05384 0.06427 = 0.06036 0.00967 -0.00783 0.01994 H1A 2 0.611037 0.617355 0.584049 11.00000 0.06937 H1B 2 0.797134 0.681650 0.670231 11.00000 0.07424 O1 4 0.231442 0.472544 0.101778 11.00000 0.04322 0.05054 = 0.04893 0.00537 0.00369 0.00347 O2 4 0.051391 0.728672 0.417021 11.00000 0.05110 0.05139 = 0.04921 -0.00107 -0.00656 0.01575 O3 4 0.336542 0.678685 0.242473 11.00000 0.05052 0.05792 = 0.06351 -0.00018 0.00506 -0.00407 O4 4 0.294912 0.593662 0.477973 11.00000 0.06473 0.04261 = 0.06802 0.00225 -0.00802 0.01584 C1 1 0.129739 0.358816 0.051203 11.00000 0.04560 0.04573 = 0.04411 0.00721 -0.00515 0.00969 C2 1 0.236015 0.300146 -0.035209 11.00000 0.05884 0.06758 = 0.05080 0.00583 0.00534 0.01737 AFIX 43 H2A 2 0.389038 0.335569 -0.066704 11.00000 -1.20000 AFIX 0 C3 1 0.103216 0.186610 -0.072044 11.00000 0.08456 0.06970 = 0.05320 -0.00268 -0.00421 0.02916 AFIX 43 H3A 2 0.166926 0.143436 -0.130919 11.00000 -1.20000 AFIX 0 C4 1 -0.124013 0.133398 -0.024491 11.00000 0.08463 0.05187 = 0.06299 -0.00432 -0.01948 0.00954 AFIX 43 H4A 2 -0.207187 0.055145 -0.051447 11.00000 -1.20000 AFIX 0 C5 1 -0.228282 0.193804 0.061352 11.00000 0.05648 0.05396 = 0.06218 0.00834 -0.00734 -0.00181 AFIX 43 H5A 2 -0.381381 0.158110 0.092629 11.00000 -1.20000 AFIX 0 C6 1 -0.097649 0.310451 0.100331 11.00000 0.04568 0.04624 = 0.04415 0.00813 -0.00599 0.00753 C7 1 -0.137572 0.400695 0.184539 11.00000 0.03988 0.05228 = 0.04378 0.00871 0.00172 0.00474 AFIX 43 H7A 2 -0.276202 0.395680 0.231817 11.00000 -1.20000 AFIX 0 C8 1 0.062489 0.494524 0.182978 11.00000 0.04083 0.04887 = 0.04091 0.00931 -0.00140 0.01053 C9 1 0.135514 0.608382 0.252400 11.00000 0.04052 0.04579 = 0.04580 0.00800 -0.00506 0.00651 C10 1 -0.058210 0.632867 0.337987 11.00000 0.04325 0.05759 = 0.05080 -0.00080 -0.00334 0.00831 AFIX 23 H10A 2 -0.210672 0.657149 0.303076 11.00000 -1.20000 H10B 2 -0.114106 0.556724 0.374065 11.00000 -1.20000 AFIX 0 C11 1 0.233758 0.696971 0.485212 11.00000 0.04220 0.04472 = 0.04442 0.00932 0.00422 0.00975 C12 1 0.341521 0.798672 0.564026 11.00000 0.04158 0.04137 = 0.04025 0.00640 0.00575 0.00785 C13 1 0.553894 0.787077 0.633647 11.00000 0.04174 0.05105 = 0.04040 0.01038 0.00687 0.00635 C14 1 0.657345 0.890641 0.702646 11.00000 0.05377 0.06838 = 0.04608 0.00320 -0.00265 0.00393 AFIX 43 H14A 2 0.799642 0.885479 0.748620 11.00000 -1.20000 AFIX 0 C15 1 0.554929 0.998968 0.704237 11.00000 0.07237 0.05726 = 0.04885 -0.00489 0.00523 -0.00235 AFIX 43 H15A 2 0.628943 1.066672 0.750637 11.00000 -1.20000 AFIX 0 C16 1 0.343114 1.009467 0.637976 11.00000 0.07758 0.04715 = 0.05786 -0.00056 0.00737 0.01564 AFIX 43 H16A 2 0.271524 1.083115 0.640307 11.00000 -1.20000 AFIX 0 C17 1 0.240124 0.910646 0.569101 11.00000 0.05651 0.04825 = 0.05195 0.00340 0.00079 0.01520 AFIX 43 H17A 2 0.097639 0.917920 0.523964 11.00000 -1.20000 AFIX 0 HKLF 4 REM mo_bzf15_0m in P-1 REM R1 = 0.0464 for 2214 Fo > 4sig(Fo) and 0.0735 for all 3105 data REM 207 parameters refined using 0 restraints END WGHT 0.0462 0.1900 REM Highest difference peak 0.176, deepest hole -0.179, 1-sigma level 0.035 Q1 1 0.0467 0.3108 0.0954 11.00000 0.05 0.18 Q2 1 0.4611 0.7998 0.5807 11.00000 0.05 0.18 Q3 1 -0.0918 0.4737 0.1664 11.00000 0.05 0.15 Q4 1 -0.0255 0.3374 0.0529 11.00000 0.05 0.15 Q5 1 0.2516 0.8349 0.5845 11.00000 0.05 0.15 Q6 1 0.3807 0.8566 0.5270 11.00000 0.05 0.14 Q7 1 0.0402 0.4227 0.2063 11.00000 0.05 0.14 Q8 1 0.3803 0.6370 0.4209 11.00000 0.05 0.14 Q9 1 -0.0958 0.2491 0.1051 11.00000 0.05 0.14 Q10 1 -0.1588 0.2787 0.0767 11.00000 0.05 0.13 Q11 1 0.5506 0.8220 0.7003 11.00000 0.05 0.13 Q12 1 0.3239 0.7679 0.5212 11.00000 0.05 0.13 Q13 1 0.3978 0.5250 0.0581 11.00000 0.05 0.12 Q14 1 0.2658 0.5323 0.0430 11.00000 0.05 0.12 Q15 1 -0.2058 0.0165 -0.0639 11.00000 0.05 0.12 Q16 1 0.2580 0.5152 0.5198 11.00000 0.05 0.12 Q17 1 0.6455 0.8555 0.6388 11.00000 0.05 0.12 Q18 1 0.2851 0.6205 0.2826 11.00000 0.05 0.12 Q19 1 0.2202 0.6707 0.2045 11.00000 0.05 0.12 Q20 1 0.7401 0.7359 0.5825 11.00000 0.05 0.12 ; _shelx_res_checksum 26462 _shelxl_version_number 20.13 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 N N1 0.6563(4) 0.67887(18) 0.63733(16) 0.0583(4) Uani d 1 H H1A 0.611(4) 0.617(2) 0.5840(19) 0.069(7) Uiso d 1 H H1B 0.797(5) 0.682(2) 0.6702(19) 0.074(7) Uiso d 1 O O1 0.2314(2) 0.47254(11) 0.10178(9) 0.0478(3) Uani d 1 O O2 0.0514(2) 0.72867(11) 0.41702(9) 0.0500(3) Uani d 1 O O3 0.3365(3) 0.67869(12) 0.24247(11) 0.0587(4) Uani d 1 O O4 0.2949(3) 0.59366(11) 0.47797(11) 0.0579(4) Uani d 1 C C1 0.1297(3) 0.35882(16) 0.05120(14) 0.0448(4) Uani d 1 C C2 0.2360(4) 0.3001(2) -0.03521(16) 0.0581(5) Uani d 1 H H2A 0.3890 0.3356 -0.0667 0.070 Uiso calc 1 C C3 0.1032(5) 0.1866(2) -0.07204(17) 0.0677(6) Uani d 1 H H3A 0.1669 0.1434 -0.1309 0.081 Uiso calc 1 C C4 -0.1240(5) 0.1334(2) -0.02449(18) 0.0672(6) Uani d 1 H H4A -0.2072 0.0551 -0.0514 0.081 Uiso calc 1 C C5 -0.2283(4) 0.19380(18) 0.06135(17) 0.0585(5) Uani d 1 H H5A -0.3814 0.1581 0.0926 0.070 Uiso calc 1 C C6 -0.0976(3) 0.31045(16) 0.10033(14) 0.0452(4) Uani d 1 C C7 -0.1376(3) 0.40069(16) 0.18454(14) 0.0453(4) Uani d 1 H H7A -0.2762 0.3957 0.2318 0.054 Uiso calc 1 C C8 0.0625(3) 0.49452(16) 0.18298(13) 0.0429(4) Uani d 1 C C9 0.1355(3) 0.60838(16) 0.25240(14) 0.0439(4) Uani d 1 C C10 -0.0582(3) 0.63287(18) 0.33799(14) 0.0507(4) Uani d 1 H H10A -0.2107 0.6571 0.3031 0.061 Uiso calc 1 H H10B -0.1141 0.5567 0.3741 0.061 Uiso calc 1 C C11 0.2338(3) 0.69697(16) 0.48521(13) 0.0431(4) Uani d 1 C C12 0.3415(3) 0.79867(15) 0.56403(13) 0.0407(4) Uani d 1 C C13 0.5539(3) 0.78708(16) 0.63365(13) 0.0441(4) Uani d 1 C C14 0.6573(4) 0.89064(19) 0.70265(15) 0.0567(5) Uani d 1 H H14A 0.7996 0.8855 0.7486 0.068 Uiso calc 1 C C15 0.5549(4) 0.9990(2) 0.70424(16) 0.0611(5) Uani d 1 H H15A 0.6289 1.0667 0.7506 0.073 Uiso calc 1 C C16 0.3431(4) 1.00947(18) 0.63798(16) 0.0603(5) Uani d 1 H H16A 0.2715 1.0831 0.6403 0.072 Uiso calc 1 C C17 0.2401(4) 0.91065(17) 0.56910(15) 0.0515(4) Uani d 1 H H17A 0.0976 0.9179 0.5240 0.062 Uiso calc 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 N1 0.0538(10) 0.0643(11) 0.0604(11) 0.0199(9) -0.0078(8) 0.0097(9) O1 0.0432(7) 0.0505(7) 0.0489(7) 0.0035(5) 0.0037(5) 0.0054(5) O2 0.0511(7) 0.0514(7) 0.0492(7) 0.0158(6) -0.0066(6) -0.0011(6) O3 0.0505(8) 0.0579(8) 0.0635(8) -0.0041(6) 0.0051(6) -0.0002(6) O4 0.0647(8) 0.0426(7) 0.0680(8) 0.0158(6) -0.0080(7) 0.0023(6) C1 0.0456(9) 0.0457(10) 0.0441(9) 0.0097(8) -0.0051(7) 0.0072(8) C2 0.0588(12) 0.0676(13) 0.0508(11) 0.0174(10) 0.0053(9) 0.0058(9) C3 0.0846(16) 0.0697(14) 0.0532(12) 0.0292(12) -0.0042(11) -0.0027(10) C4 0.0846(16) 0.0519(12) 0.0630(13) 0.0095(11) -0.0195(12) -0.0043(10) C5 0.0565(11) 0.0540(11) 0.0622(12) -0.0018(9) -0.0073(9) 0.0083(10) C6 0.0457(9) 0.0462(10) 0.0442(9) 0.0075(8) -0.0060(7) 0.0081(8) C7 0.0399(9) 0.0523(10) 0.0438(9) 0.0047(8) 0.0017(7) 0.0087(8) C8 0.0408(9) 0.0489(10) 0.0409(9) 0.0105(7) -0.0014(7) 0.0093(7) C9 0.0405(9) 0.0458(10) 0.0458(9) 0.0065(8) -0.0051(7) 0.0080(7) C10 0.0432(10) 0.0576(11) 0.0508(10) 0.0083(8) -0.0033(8) -0.0008(8) C11 0.0422(9) 0.0447(10) 0.0444(9) 0.0098(7) 0.0042(7) 0.0093(7) C12 0.0416(9) 0.0414(9) 0.0403(8) 0.0078(7) 0.0058(7) 0.0064(7) C13 0.0417(9) 0.0511(10) 0.0404(9) 0.0064(8) 0.0069(7) 0.0104(7) C14 0.0538(11) 0.0684(13) 0.0461(10) 0.0039(10) -0.0026(8) 0.0032(9) C15 0.0724(13) 0.0573(12) 0.0488(11) -0.0023(10) 0.0052(9) -0.0049(9) C16 0.0776(14) 0.0471(11) 0.0579(11) 0.0156(10) 0.0074(10) -0.0006(9) C17 0.0565(11) 0.0482(10) 0.0520(10) 0.0152(9) 0.0008(8) 0.0034(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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 C13 N1 H1A 119.3(14) C13 N1 H1B 117.8(16) H1A N1 H1B 118(2) C1 O1 C8 105.72(13) C11 O2 C10 115.04(13) C2 C1 O1 125.63(17) C2 C1 C6 124.29(18) O1 C1 C6 110.08(15) C3 C2 C1 115.8(2) C3 C2 H2A 122.1 C1 C2 H2A 122.1 C2 C3 C4 122.1(2) C2 C3 H3A 119.0 C4 C3 H3A 119.0 C5 C4 C3 121.3(2) C5 C4 H4A 119.3 C3 C4 H4A 119.3 C4 C5 C6 117.9(2) C4 C5 H5A 121.1 C6 C5 H5A 121.1 C1 C6 C5 118.65(17) C1 C6 C7 105.84(15) C5 C6 C7 135.50(18) C8 C7 C6 106.96(16) C8 C7 H7A 126.5 C6 C7 H7A 126.5 C7 C8 O1 111.38(15) C7 C8 C9 132.36(17) O1 C8 C9 116.19(14) O3 C9 C8 122.65(17) O3 C9 C10 122.21(16) C8 C9 C10 115.14(15) O2 C10 C9 111.46(14) O2 C10 H10A 109.3 C9 C10 H10A 109.3 O2 C10 H10B 109.3 C9 C10 H10B 109.3 H10A C10 H10B 108.0 O4 C11 O2 121.09(16) O4 C11 C12 126.02(15) O2 C11 C12 112.89(14) C17 C12 C13 118.93(16) C17 C12 C11 120.32(15) C13 C12 C11 120.72(15) N1 C13 C14 119.72(17) N1 C13 C12 122.51(17) C14 C13 C12 117.76(16) C15 C14 C13 121.56(18) C15 C14 H14A 119.2 C13 C14 H14A 119.2 C14 C15 C16 120.74(19) C14 C15 H15A 119.6 C16 C15 H15A 119.6 C17 C16 C15 119.00(18) C17 C16 H16A 120.5 C15 C16 H16A 120.5 C16 C17 C12 121.99(18) C16 C17 H17A 119.0 C12 C17 H17A 119.0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N1 C13 1.363(2) N1 H1A 0.91(2) N1 H1B 0.82(2) O1 C1 1.371(2) O1 C8 1.373(2) O2 C11 1.3469(19) O2 C10 1.420(2) O3 C9 1.208(2) O4 C11 1.209(2) C1 C2 1.371(3) C1 C6 1.382(2) C2 C3 1.363(3) C2 H2A 0.9300 C3 C4 1.387(3) C3 H3A 0.9300 C4 C5 1.370(3) C4 H4A 0.9300 C5 C6 1.393(3) C5 H5A 0.9300 C6 C7 1.419(2) C7 C8 1.340(2) C7 H7A 0.9300 C8 C9 1.453(2) C9 C10 1.507(3) C10 H10A 0.9700 C10 H10B 0.9700 C11 C12 1.457(2) C12 C17 1.394(2) C12 C13 1.405(2) C13 C14 1.396(3) C14 C15 1.361(3) C14 H14A 0.9300 C15 C16 1.376(3) C15 H15A 0.9300 C16 C17 1.358(3) C16 H16A 0.9300 C17 H17A 0.9300 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 N1 H1A O4 . 0.91(2) 2.05(2) 2.700(3) 127.7(18) yes N1 H1A O4 2_666 0.91(2) 2.49(2) 3.246(2) 141.4(18) yes C10 H10A O3 1_455 0.9700 2.5000 3.444(2) 165.00 yes C17 H17A O2 . 0.9300 2.3500 2.687(2) 101.00 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 C8 O1 C1 C2 179.91(16) C8 O1 C1 C6 -0.32(16) O1 C1 C2 C3 179.33(15) C6 C1 C2 C3 -0.4(3) C1 C2 C3 C4 -0.5(3) C2 C3 C4 C5 1.0(3) C3 C4 C5 C6 -0.5(3) C2 C1 C6 C5 0.8(3) O1 C1 C6 C5 -178.95(14) C2 C1 C6 C7 -179.49(16) O1 C1 C6 C7 0.74(17) C4 C5 C6 C1 -0.3(2) C4 C5 C6 C7 -179.90(18) C1 C6 C7 C8 -0.87(18) C5 C6 C7 C8 178.74(18) C6 C7 C8 O1 0.71(18) C6 C7 C8 C9 -176.21(16) C1 O1 C8 C7 -0.26(17) C1 O1 C8 C9 177.21(13) C7 C8 C9 O3 174.59(17) O1 C8 C9 O3 -2.2(2) C7 C8 C9 C10 -5.5(3) O1 C8 C9 C10 177.70(13) C11 O2 C10 C9 -70.85(18) O3 C9 C10 O2 -13.3(2) C8 C9 C10 O2 166.80(13) C10 O2 C11 O4 -0.3(2) C10 O2 C11 C12 179.52(14) O4 C11 C12 C17 -175.17(17) O2 C11 C12 C17 5.1(2) O4 C11 C12 C13 6.8(3) O2 C11 C12 C13 -172.97(14) C17 C12 C13 N1 176.84(17) C11 C12 C13 N1 -5.1(2) C17 C12 C13 C14 -1.8(2) C11 C12 C13 C14 176.29(15) N1 C13 C14 C15 -177.67(18) C12 C13 C14 C15 1.0(3) C13 C14 C15 C16 0.6(3) C14 C15 C16 C17 -1.3(3) C15 C16 C17 C12 0.4(3) C13 C12 C17 C16 1.1(3) C11 C12 C17 C16 -176.94(17)