#------------------------------------------------------------------------------ #$Date: 2015-07-09 01:06:54 +0300 (Thu, 09 Jul 2015) $ #$Revision: 141402 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/52/03/1520310.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1520310 loop_ _publ_author_name 'Ro\&sbach, Jan' 'Harms, Klaus' 'Koert, Ulrich' _publ_section_title ; \a-Crotyl-\a-difluoroboranyloxy-amides: Structure and Reactivity of Isolable Intermediates in Stereospecific \a-Ketol Rearrangements. ; _journal_issue 12 _journal_name_full 'Organic letters' _journal_page_first 3122 _journal_page_last 3125 _journal_paper_doi 10.1021/acs.orglett.5b01427 _journal_volume 17 _journal_year 2015 _chemical_formula_moiety 'C13 H20 B F2 N O3' _chemical_formula_sum 'C13 H20 B F2 N O3' _chemical_formula_weight 287.11 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 107.028(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.6399(7) _cell_length_b 11.8723(7) _cell_length_c 11.9174(7) _cell_measurement_reflns_used 9601 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 25.2575 _cell_measurement_theta_min 2.4775 _cell_volume 1439.41(15) _computing_cell_refinement 'SAINT V8.34A (Bruker AXS Inc., 2013)' _computing_data_collection 'BRUKER APEX2 2014.1-1' _computing_data_reduction 'SAINT V8.34A (Bruker AXS Inc., 2013)' _computing_molecular_graphics 'DIAMOND (Crystal Impact)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'XT V2014/1 (Bruker AXS Inc., 2014)' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 10.4167 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker D8 QUEST area detector' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0614 _diffrn_reflns_av_unetI/netI 0.0349 _diffrn_reflns_laue_measured_fraction_full 1.000 _diffrn_reflns_laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 22557 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.342 _diffrn_reflns_theta_min 2.260 _diffrn_source 'microfocus sealed X-ray tube' _exptl_absorpt_coefficient_mu 0.108 _exptl_absorpt_correction_T_max 0.97 _exptl_absorpt_correction_T_min 0.78 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'SADABS V2014/4 (Bruker AXS Inc.)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.325 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 608 _exptl_crystal_size_max 0.460 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.290 _refine_diff_density_max 0.434 _refine_diff_density_min -0.348 _refine_diff_density_rms 0.087 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 183 _refine_ls_number_reflns 2630 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.056 _refine_ls_R_factor_all 0.0604 _refine_ls_R_factor_gt 0.0530 _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^)+(0.1068P)^2^+0.5213P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1483 _refine_ls_wR_factor_ref 0.1563 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2267 _reflns_number_total 2630 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ol5b01427_si_002.cif _cod_data_source_block JR2073_0m _cod_depositor_comments 'Adding full bibliography for 1520305--1520319.cif.' _cod_database_code 1520310 _shelx_shelxl_version_number 2014/7 _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 0.952 _shelx_estimated_absorpt_t_max 0.969 _shelx_res_file ; JR2073_0m.res created by SHELXL-2014/7 TITL JR2073_0m in P2(1)/n CELL 0.71073 10.6399 11.8723 11.9174 90.0000 107.0282 90.0000 ZERR 4.00 0.0007 0.0007 0.0007 0.0000 0.0020 0.0000 LATT 1 SYMM -x+1/2, y+1/2, -z+1/2 SFAC C H N O B F UNIT 52 80 4 12 4 8 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -173.150 ACTA L.S. 12 FMAP 2 PLAN -4 0 0.00 BOND $H CONF size .29 .40 .46 WGHT 0.106800 0.521300 FVAR 0.66200 F1 6 0.369319 0.106407 -0.058795 11.00000 0.02946 0.04699 = 0.01398 0.00252 -0.00394 -0.00984 F2 6 0.351303 0.263666 0.042946 11.00000 0.02605 0.03063 = 0.03770 0.01202 -0.00211 0.00319 O4 4 0.353673 0.087229 0.133927 11.00000 0.01570 0.03090 = 0.01750 0.00566 -0.00258 -0.00101 O5 4 0.522498 -0.133443 0.315528 11.00000 0.03081 0.02555 = 0.02682 0.00573 0.00280 0.00184 O8 4 0.545669 0.157516 0.105767 11.00000 0.01960 0.02500 = 0.01409 0.00448 -0.00017 -0.00185 N9 3 0.703790 0.092213 0.260350 11.00000 0.01708 0.02056 = 0.01245 -0.00031 0.00007 0.00070 C1 1 0.536067 0.279451 0.435914 11.00000 0.03387 0.03254 = 0.03170 -0.00244 0.01040 -0.00416 AFIX 93 H1A 2 0.588827 0.240416 0.502753 11.00000 -1.20000 H1B 2 0.540166 0.359260 0.432403 11.00000 -1.20000 AFIX 0 C2 1 0.457308 0.222973 0.348193 11.00000 0.02396 0.02772 = 0.02220 0.00229 0.00951 0.00309 AFIX 43 H2 2 0.405834 0.264462 0.282625 11.00000 -1.20000 AFIX 0 C3 1 0.443718 0.096957 0.345274 11.00000 0.02083 0.02625 = 0.01442 0.00298 0.00329 0.00231 AFIX 13 H3 2 0.514508 0.064371 0.412107 11.00000 -1.20000 AFIX 0 C4 1 0.458144 0.048473 0.228086 11.00000 0.01548 0.02521 = 0.01320 0.00267 -0.00141 0.00134 C5 1 0.454901 -0.082661 0.231499 11.00000 0.01873 0.02537 = 0.02048 0.00085 0.00770 -0.00253 C6 1 0.358825 -0.139785 0.130774 11.00000 0.03017 0.02955 = 0.02715 -0.00291 0.00618 -0.00861 AFIX 137 H6A 2 0.372167 -0.221459 0.137749 11.00000 -1.50000 H6B 2 0.372052 -0.113710 0.057031 11.00000 -1.50000 H6C 2 0.269164 -0.121696 0.131398 11.00000 -1.50000 AFIX 0 C7 1 0.309898 0.062382 0.358155 11.00000 0.02394 0.03365 = 0.02469 0.00481 0.00846 0.00068 AFIX 137 H7A 2 0.306031 -0.019812 0.363964 11.00000 -1.50000 H7B 2 0.239957 0.088221 0.289522 11.00000 -1.50000 H7C 2 0.298109 0.096622 0.429217 11.00000 -1.50000 AFIX 0 C8 1 0.580336 0.097888 0.200269 11.00000 0.01981 0.01711 = 0.01279 -0.00035 0.00140 0.00084 C10 1 0.758855 0.021942 0.365354 11.00000 0.02082 0.02497 = 0.01255 0.00216 -0.00129 0.00008 AFIX 23 H10A 2 0.687440 -0.020063 0.384539 11.00000 -1.20000 H10B 2 0.802716 0.070312 0.433187 11.00000 -1.20000 AFIX 0 C11 1 0.857902 -0.060487 0.341144 11.00000 0.02115 0.02246 = 0.02058 0.00084 -0.00223 0.00138 AFIX 23 H11A 2 0.897993 -0.105518 0.412594 11.00000 -1.20000 H11B 2 0.811759 -0.112884 0.277850 11.00000 -1.20000 AFIX 0 C12 1 0.965607 0.000801 0.304985 11.00000 0.01830 0.02546 = 0.02624 -0.00288 0.00078 0.00200 AFIX 23 H12A 2 1.025147 -0.054792 0.285191 11.00000 -1.20000 H12B 2 1.017985 0.047327 0.371151 11.00000 -1.20000 AFIX 0 C13 1 0.905173 0.075859 0.198985 11.00000 0.01872 0.02564 = 0.02317 -0.00170 0.00521 -0.00193 AFIX 23 H13A 2 0.975373 0.119648 0.179834 11.00000 -1.20000 H13B 2 0.861600 0.028414 0.130293 11.00000 -1.20000 AFIX 0 C14 1 0.805102 0.156277 0.224124 11.00000 0.01963 0.02062 = 0.01971 0.00036 0.00331 -0.00264 AFIX 23 H14A 2 0.850231 0.209160 0.287317 11.00000 -1.20000 H14B 2 0.762654 0.200835 0.152881 11.00000 -1.20000 AFIX 0 B1 5 0.396404 0.154483 0.052041 11.00000 0.01781 0.02931 = 0.01699 0.00556 -0.00357 -0.00159 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM JR2073_0m in P2(1)/n REM R1 = 0.0530 for 2267 Fo > 4sig(Fo) and 0.0604 for all 2630 data REM 183 parameters refined using 0 restraints END WGHT 0.1068 0.5213 REM Highest difference peak 0.434, deepest hole -0.348, 1-sigma level 0.087 Q1 1 0.5256 0.0597 0.2178 11.00000 0.05 0.43 Q2 1 0.4758 -0.0198 0.2233 11.00000 0.05 0.43 Q3 1 0.8539 0.1172 0.2085 11.00000 0.05 0.41 Q4 1 0.9050 -0.0207 0.3243 11.00000 0.05 0.41 ; _shelx_res_checksum 4641 _shelx_hkl_file ; 2 0 0 2332.74 164.043 3 2 0 0 2653.39 163.934 2 -2 0 0 2561.93 163.917 2 -2 0 0 2376.88 164.006 3 2 0 0 2240.28 163.968 1 3 0 0 -0.2770 0.33719 3 3 0 0 0.19534 0.55712 2 3 0 0 -0.3646 0.75421 1 -3 0 0 -0.1929 0.54420 2 4 0 0 182.371 12.6277 1 4 0 0 181.845 12.4701 2 4 0 0 173.714 12.2265 3 5 0 0 0.75005 0.61651 3 5 0 0 0.54155 1.15563 1 5 0 0 -0.1931 0.88916 2 6 0 0 263.517 19.8099 1 6 0 0 274.741 19.2918 3 6 0 0 309.433 19.8006 2 7 0 0 1.76876 1.79022 2 7 0 0 1.90363 0.90168 3 7 0 0 0.30121 1.54223 1 8 0 0 14.1413 2.79033 1 8 0 0 10.9447 2.49354 2 8 0 0 14.2583 1.68919 3 9 0 0 -0.8346 1.31834 3 9 0 0 -0.3953 2.83824 1 10 0 0 367.935 27.6505 2 10 0 0 408.978 26.7094 3 10 0 0 382.546 27.7728 1 11 0 0 8.86673 4.06421 1 11 0 0 -4.0367 2.21670 3 11 0 0 -0.8807 4.64232 2 12 0 0 290.443 20.4794 3 12 0 0 282.945 21.9288 1 12 0 0 270.583 22.5731 2 12 0 0 291.372 20.3034 3 -1 -1 0 4093.87 293.957 2 1 -1 0 4296.12 294.291 1 -1 -1 0 4536.33 294.067 3 -1 -1 0 4418.73 294.294 1 1 -1 0 4370.71 294.107 3 -1 1 0 4325.08 294.131 3 1 1 0 4060.15 293.917 2 1 1 0 4711.53 294.032 3 1 1 0 4496.32 294.347 1 -1 1 0 4339.60 294.246 1 2 -1 0 1483.12 93.2918 1 2 -1 0 1325.96 93.1581 3 -2 -1 0 1263.81 93.1403 2 -2 1 0 1372.93 93.2688 3 -2 1 0 1435.61 93.2883 1 2 1 0 1547.13 93.1394 3 2 1 0 1247.94 93.1506 2 3 -1 0 70.4881 5.22540 1 -3 -1 0 73.3942 5.05340 2 3 -1 0 67.5388 4.93577 3 3 1 0 65.1297 5.03389 2 -3 1 0 73.8662 4.95084 3 -3 1 0 74.1238 5.31287 1 4 -1 0 265.292 19.3505 1 4 -1 0 306.315 19.3010 2 4 -1 0 275.930 19.0356 3 -4 1 0 284.025 19.0573 3 4 1 0 257.209 19.1942 2 4 1 0 287.400 19.0334 3 -4 1 0 283.497 19.4244 1 5 -1 0 23.2657 2.06179 3 5 -1 0 29.5391 2.70499 2 5 -1 0 21.8790 2.78159 1 5 1 0 22.1341 2.68799 1 5 1 0 22.1751 2.05348 3 5 1 0 23.0245 2.59287 2 -5 1 0 26.2415 2.15645 3 6 -1 0 184.502 13.3613 1 6 -1 0 196.988 13.1976 2 6 -1 0 172.855 12.7272 3 6 1 0 183.853 13.3888 1 -6 1 0 196.776 12.8441 3 6 1 0 190.946 12.7233 3 6 1 0 166.263 13.0638 2 7 -1 0 3.49528 1.80008 1 7 -1 0 1.34255 0.99381 3 7 -1 0 3.67941 1.71360 2 7 1 0 1.65142 0.91229 3 7 1 0 2.28806 1.65248 1 7 1 0 1.66986 1.50521 2 8 -1 0 35.7258 3.98361 2 8 -1 0 28.7536 3.74968 1 8 -1 0 36.9060 3.24768 3 8 1 0 36.6655 4.48050 1 8 1 0 41.1158 4.64500 2 8 1 0 34.9281 3.22845 3 9 -1 0 73.1999 7.13722 1 9 -1 0 75.0253 5.75340 3 9 -1 0 74.1550 6.87271 2 9 1 0 77.2885 5.71912 3 9 1 0 68.4313 6.81262 2 9 1 0 65.8270 5.99816 3 9 1 0 67.5426 7.25873 1 10 -1 0 5.13418 2.03195 3 10 -1 0 0.67619 3.76461 2 10 -1 0 3.67275 3.26599 1 10 1 0 -0.9962 3.37521 1 10 1 0 7.79221 3.48727 2 10 1 0 2.01888 1.59317 3 10 1 0 1.17737 2.13251 3 11 -1 0 56.7799 7.10700 2 11 -1 0 63.7778 6.01253 3 11 -1 0 68.9222 8.49611 1 11 1 0 61.7794 5.67646 3 11 1 0 58.7517 7.14188 2 11 1 0 56.1554 6.23441 3 11 1 0 58.6566 6.88879 1 12 -1 0 3.69935 5.14925 1 12 -1 0 10.6246 5.77318 2 12 -1 0 4.48203 3.07242 3 12 1 0 12.3492 6.25737 2 12 1 0 2.19740 2.81463 3 12 1 0 2.09949 5.31763 1 12 1 0 0.84161 3.34525 3 0 -2 0 1396.83 94.6395 1 0 -2 0 1428.77 94.6253 3 0 2 0 1343.23 94.6294 1 0 2 0 1432.23 94.6169 3 1 -2 0 5.98970 0.75006 2 -1 -2 0 5.31910 0.64447 3 1 -2 0 6.20925 0.73418 3 -1 -2 0 5.71255 0.76493 1 -1 -2 0 6.30343 0.52746 2 1 -2 0 5.81103 0.71141 1 -1 2 0 4.80973 0.68769 1 1 2 0 4.98270 0.69882 1 1 2 0 6.11020 0.54519 2 1 2 0 5.06279 0.62069 3 -1 2 0 4.58569 0.69753 3 -2 -2 0 157.765 10.3788 3 2 -2 0 153.149 10.3790 3 2 -2 0 145.245 10.4705 1 -2 -2 0 140.739 10.3180 2 -2 -2 0 161.353 10.5531 1 2 2 0 164.926 10.3835 3 -2 2 0 148.828 10.3633 3 2 2 0 144.275 10.3458 2 2 2 0 153.088 10.5054 1 -2 2 0 142.453 10.4772 1 3 -2 0 361.886 23.0383 1 -3 -2 0 319.977 22.7865 2 3 -2 0 327.658 22.7713 3 3 2 0 303.385 22.7986 2 3 2 0 347.201 23.0059 1 -3 2 0 332.215 22.7610 3 3 2 0 354.356 22.7903 3 -3 2 0 339.689 22.9947 1 4 -2 0 108.454 7.67402 1 4 -2 0 101.707 7.32832 3 -4 2 0 102.187 7.65655 1 4 2 0 93.9606 7.42299 2 4 2 0 112.330 7.38477 3 4 2 0 110.506 7.71126 1 -4 2 0 104.142 7.30999 3 5 -2 0 385.290 24.5405 2 5 -2 0 343.654 24.1786 3 5 -2 0 358.183 24.6078 1 5 2 0 359.167 24.2221 3 -5 2 0 359.220 24.1917 3 -5 2 0 362.061 24.6715 1 5 2 0 319.919 24.3463 2 6 -2 0 51.6197 4.90451 1 6 -2 0 49.8259 4.09989 3 6 -2 0 53.9380 4.59135 2 -6 2 0 55.9942 4.13593 3 -6 2 0 55.3672 4.94362 1 6 2 0 54.6789 4.19355 3 6 2 0 49.0765 4.47920 2 6 2 0 51.9748 4.04109 3 7 -2 0 0.38704 1.07118 3 7 -2 0 1.72783 1.60041 2 7 -2 0 2.78876 1.79710 1 7 2 0 -1.4295 0.93229 3 -7 2 0 0.24722 1.23059 3 7 2 0 2.55393 1.25838 3 7 2 0 -2.7995 1.44115 1 7 2 0 -0.2952 1.68118 2 8 -2 0 -1.9873 2.30900 1 8 -2 0 2.44819 2.44127 2 8 -2 0 -0.0241 1.27503 3 8 2 0 -1.6959 2.23313 1 8 2 0 1.68726 1.49834 3 8 2 0 -0.2284 1.24586 3 8 2 0 1.90676 2.06251 2 -8 2 0 -1.3954 1.28660 3 9 -2 0 260.667 20.8363 2 9 -2 0 299.637 20.1768 3 9 -2 0 281.653 20.9272 1 9 2 0 300.243 20.0255 3 9 2 0 300.925 20.2536 3 9 2 0 294.876 21.2526 1 9 2 0 287.972 20.8828 2 10 -2 0 3.06926 2.05432 3 10 -2 0 1.94432 2.83925 1 10 -2 0 0.04076 3.17202 2 10 2 0 0.05939 3.49762 2 10 2 0 1.30463 3.62291 1 10 2 0 1.61502 2.14067 3 10 2 0 3.48268 1.65836 3 10 2 0 3.95137 3.08427 1 11 -2 0 8.10835 4.92528 2 11 -2 0 3.54445 4.04864 1 11 -2 0 2.36937 2.48544 3 11 2 0 1.31268 4.50670 1 11 2 0 2.44014 2.45476 3 11 2 0 -2.2727 3.58072 1 11 2 0 -0.4879 4.54597 2 11 2 0 0.53223 2.13231 3 12 -2 0 9.48167 5.23085 1 12 -2 0 8.31196 6.61444 2 12 -2 0 2.13395 3.04377 3 12 2 0 -2.0590 2.96010 3 12 2 0 0.76248 2.74562 3 12 2 0 3.39563 5.88232 1 12 2 0 2.98688 5.94628 2 12 2 0 -4.9834 4.54978 1 0 -3 0 -2.9289 0.17714 2 0 -3 0 -4.3527 0.47145 3 0 -3 0 -3.7033 0.48826 1 0 3 0 -3.8742 0.48029 3 0 3 0 -2.7696 0.52468 1 1 -3 0 2884.30 181.799 3 -1 -3 0 2628.48 181.449 3 1 -3 0 2822.19 181.437 2 1 -3 0 2629.33 181.303 1 -1 -3 0 2544.79 181.302 1 1 3 0 2538.65 181.290 1 1 3 0 2668.75 181.527 3 -1 3 0 2857.82 181.514 3 -1 3 0 2647.75 181.446 1 2 -3 0 65.9086 4.49517 2 -2 -3 0 60.8796 4.60259 1 -2 -3 0 60.8060 4.29976 2 2 -3 0 61.9861 4.50079 3 2 -3 0 56.5042 4.50383 1 -2 -3 0 58.5858 4.42985 3 2 3 0 61.7575 4.43863 3 -2 3 0 58.7621 4.53109 1 -2 3 0 64.5784 4.49790 3 2 3 0 61.4507 4.59510 1 2 3 0 58.3736 4.32521 2 -3 -3 0 261.393 18.3161 2 -3 -3 0 282.775 18.4014 3 -3 -3 0 276.854 18.6267 1 3 -3 0 258.408 18.5371 1 3 -3 0 284.330 18.4265 3 -3 3 0 251.646 18.5318 1 3 3 0 284.791 18.6054 1 -3 3 0 273.394 18.3834 3 3 3 0 253.479 18.3540 2 3 3 0 265.889 18.3701 3 4 -3 0 102.466 7.27055 3 4 -3 0 121.215 7.59447 2 4 -3 0 100.569 7.60839 1 -4 3 0 97.4384 7.50419 1 -4 3 0 102.592 7.26640 3 4 3 0 98.6753 7.26090 3 4 3 0 100.127 7.32325 2 4 3 0 99.5374 7.54723 1 5 -3 0 112.514 8.23400 1 5 -3 0 121.287 8.13925 2 5 -3 0 103.529 7.70932 3 5 3 0 108.399 8.11232 1 -5 3 0 108.310 7.70594 3 5 3 0 114.994 7.78214 3 -5 3 0 104.906 8.17366 1 5 3 0 96.7583 7.82517 2 6 -3 0 7.05739 1.88617 2 6 -3 0 10.1459 1.86353 1 6 -3 0 9.38933 1.45593 3 6 3 0 10.7435 2.09928 1 -6 3 0 11.7324 1.96823 1 -6 3 0 9.81380 1.38595 3 6 3 0 10.2923 1.47656 3 6 3 0 12.6942 1.80142 2 7 -3 0 42.1293 4.37392 2 7 -3 0 36.4769 4.39718 1 7 -3 0 39.1366 3.47403 3 7 3 0 35.8615 4.06708 2 -7 3 0 44.3508 4.44388 1 7 3 0 37.7698 3.47254 3 -7 3 0 42.2883 3.64768 3 7 3 0 40.8360 3.62997 3 7 3 0 40.5661 4.68856 1 8 -3 0 0.34545 2.39226 1 8 -3 0 0.11520 1.33195 3 8 -3 0 0.94587 2.55597 2 8 3 0 1.42401 2.30747 2 -8 3 0 -1.1668 2.53233 1 8 3 0 1.28288 1.51489 3 8 3 0 0.61975 1.10958 3 8 3 0 1.97397 2.52805 1 -8 3 0 0.70293 1.47915 3 9 -3 0 3.49509 2.58900 1 9 -3 0 -1.0784 2.62206 2 9 -3 0 2.82238 1.80997 3 9 3 0 3.82602 1.93523 3 9 3 0 3.82943 2.92436 2 9 3 0 4.27526 2.75463 1 9 3 0 8.27936 3.11375 1 -9 3 0 3.53952 1.89800 3 9 3 0 2.83851 1.50248 3 10 -3 0 15.7417 3.50835 2 10 -3 0 13.3065 2.82495 3 10 -3 0 16.9118 3.61855 1 10 3 0 4.51408 3.32567 1 10 3 0 14.8132 2.21021 3 10 3 0 14.5601 4.01864 2 10 3 0 18.3094 2.61646 3 10 3 0 9.56969 3.65639 1 11 -3 0 93.6199 10.3592 2 11 -3 0 79.4318 9.30931 1 11 -3 0 91.2271 8.24424 3 11 3 0 101.093 10.2665 2 11 3 0 80.8128 9.44604 1 11 3 0 97.3545 10.4931 1 11 3 0 92.6208 7.41901 3 11 3 0 88.2005 7.90103 3 0 -4 0 2533.02 169.749 3 0 -4 0 2548.98 169.692 2 0 -4 0 2576.33 169.804 1 0 4 0 2445.05 169.762 1 0 4 0 2487.07 169.716 3 -1 -4 0 610.502 42.7967 1 1 -4 0 646.606 42.7682 3 -1 -4 0 644.289 42.7456 3 1 -4 0 615.387 42.7836 1 1 -4 0 621.173 42.6264 2 1 4 0 614.728 42.7757 1 1 4 0 629.833 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1 -3 5 0 285.722 18.2042 3 3 5 0 261.176 18.1065 3 3 5 0 256.643 17.9025 2 -4 -5 0 4.46079 1.17316 3 4 -5 0 2.17704 1.14717 3 -4 -5 0 3.18910 1.36577 1 4 -5 0 5.02095 1.44981 1 4 -5 0 2.98520 1.14234 2 4 5 0 3.08226 1.06540 3 -4 5 0 2.04283 1.29779 1 4 5 0 2.54806 1.17053 1 4 5 0 3.12619 0.93324 2 -4 5 0 2.06090 1.12065 3 5 -5 0 64.3351 5.53989 1 -5 -5 0 65.8313 5.15987 3 5 -5 0 64.3980 5.35330 2 5 -5 0 66.4189 5.23203 3 -5 5 0 64.9278 5.42734 1 5 5 0 63.6728 5.48393 1 -5 5 0 66.8166 5.13627 3 5 5 0 70.6515 5.13904 3 5 5 0 62.8291 5.05013 2 6 -5 0 -0.1946 1.39420 3 6 -5 0 -1.0328 1.68772 2 6 -5 0 2.53074 1.63739 1 -6 5 0 2.54106 1.71067 1 6 5 0 -0.3411 1.33323 3 -6 5 0 0.33241 1.21129 3 6 5 0 0.74795 1.31319 2 6 5 0 1.01873 1.86060 1 7 -5 0 13.5011 2.28409 3 7 -5 0 13.5452 2.84796 1 7 -5 0 13.5830 2.83025 2 -7 5 0 10.1853 2.68642 1 7 5 0 12.8791 2.39263 1 7 5 0 14.6299 2.46633 2 7 5 0 14.3767 2.05588 3 -7 5 0 12.2454 1.90521 3 8 -5 0 57.4380 5.81750 3 8 -5 0 68.0561 6.70643 1 8 -5 0 61.6383 6.45077 2 8 5 0 63.4059 6.17714 1 8 5 0 69.2005 5.61607 3 8 5 0 68.4763 6.40335 2 -8 5 0 62.0220 5.59190 3 -8 5 0 56.8555 6.40518 1 9 -5 0 7.37937 3.78164 2 9 -5 0 17.3610 2.98480 3 9 -5 0 20.3716 3.61023 1 9 5 0 13.8407 2.20767 3 -9 5 0 17.0606 3.69634 1 9 5 0 21.8301 3.87804 1 -9 5 0 18.1759 2.72237 3 9 5 0 17.6842 2.62213 3 9 5 0 26.0089 3.99612 2 10 -5 0 5.34601 2.96237 3 10 -5 0 -5.9352 4.16095 2 10 -5 0 7.10249 4.05590 1 10 5 0 7.57143 6.09234 2 -10 5 0 -1.4150 2.76203 3 -10 5 0 1.20698 4.13494 1 10 5 0 3.00989 3.91652 1 10 5 0 6.18442 2.62230 3 10 5 0 4.21486 1.94170 3 11 -5 0 108.108 9.36501 3 11 -5 0 92.1119 10.3172 1 11 -5 0 95.4405 11.6103 2 11 5 0 102.759 8.13427 3 -11 5 0 101.738 8.95957 3 11 5 0 101.993 8.82990 3 11 5 0 95.5277 11.2422 1 11 5 0 102.779 11.0194 2 11 5 0 91.9782 10.2368 1 0 -6 0 2260.55 152.049 1 0 -6 0 2323.63 152.001 3 0 -6 0 2121.29 151.652 2 0 -6 0 2272.71 151.692 2 0 6 0 2235.43 152.015 1 0 6 0 2296.72 151.952 3 1 -6 0 3.77680 1.21092 1 -1 -6 0 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54.4110 5.15874 1 -5 -6 0 54.0293 5.39274 1 5 6 0 59.2304 4.96688 3 -5 6 0 63.0768 4.96628 3 -5 6 0 52.8020 5.16621 1 5 6 0 60.3218 5.22594 1 5 6 0 61.2878 4.78684 2 6 -6 0 20.9340 2.84085 2 6 -6 0 19.3630 2.55629 3 6 -6 0 20.5049 2.74688 1 6 6 0 23.2662 2.48888 3 -6 6 0 23.6529 2.56296 3 6 6 0 19.3987 3.08177 1 6 6 0 19.2168 2.38635 2 -6 6 0 20.7259 2.84260 1 7 -6 0 181.099 14.0632 2 7 -6 0 187.275 13.6321 3 -7 6 0 190.374 13.4793 3 7 6 0 188.871 14.0350 1 7 6 0 190.364 13.4929 3 7 6 0 191.236 13.6414 2 8 -6 0 6.98110 2.86302 1 8 -6 0 11.7866 3.06922 2 8 -6 0 10.6365 2.42996 3 8 6 0 9.51195 2.29555 3 8 6 0 7.88757 2.81622 2 -8 6 0 7.31579 2.11366 3 -8 6 0 10.9304 3.16007 1 8 6 0 4.95576 3.08619 1 9 -6 0 23.9451 3.89055 3 9 -6 0 18.2921 3.59502 1 9 -6 0 14.1925 4.23439 2 9 6 0 17.6976 3.75719 1 -9 6 0 22.3064 3.09018 3 9 6 0 21.7392 3.16308 3 -9 6 0 25.2269 4.55243 1 9 6 0 21.8304 4.10465 2 10 -6 0 31.8357 5.70227 2 10 -6 0 20.7145 4.36400 1 10 -6 0 29.0734 4.38119 3 10 6 0 29.7555 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197.454 14.4186 3 7 7 0 202.962 14.5588 3 7 7 0 210.828 14.5465 2 7 7 0 196.026 14.8565 1 8 -7 0 188.198 18.9786 3 8 -7 0 240.443 17.3021 1 8 -7 0 225.098 17.4585 2 8 7 0 239.670 16.6945 3 -8 7 0 238.232 17.5093 1 8 7 0 239.909 16.7984 2 8 7 0 232.594 17.0861 1 9 -7 0 35.4407 5.31379 2 9 -7 0 34.9416 4.33310 3 9 -7 0 37.6067 5.05725 1 -9 7 0 32.6248 4.00473 3 9 7 0 32.1635 4.64215 1 9 7 0 28.2198 3.88589 3 -9 7 0 38.1970 5.19354 1 9 7 0 35.4957 4.57738 2 10 -7 0 10.9889 5.50383 2 10 -7 0 20.5466 4.95119 1 10 -7 0 16.1086 3.81149 3 -10 7 0 8.68845 5.45393 1 10 7 0 20.5025 3.75695 3 10 7 0 14.9793 4.64918 2 10 7 0 24.8107 5.08124 1 -10 7 0 20.5221 3.83077 3 0 -8 0 136.721 10.1002 1 0 -8 0 131.795 9.30815 2 0 -8 0 132.570 9.21949 2 0 -8 0 140.974 9.86210 3 0 8 0 132.424 9.82862 3 0 8 0 132.547 9.89229 1 -1 -8 0 43.4282 4.50438 1 1 -8 0 46.2569 3.45827 2 1 -8 0 47.7098 4.55376 1 -1 -8 0 45.5403 4.17537 3 1 -8 0 49.3521 4.43447 3 1 -8 0 43.2881 3.71119 2 -1 8 0 44.0334 4.33158 3 -1 8 0 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3 2 2 -13 7.87364 3.17099 3 -2 2 13 8.31011 3.15012 2 -2 2 13 10.8682 2.04896 1 2 2 -13 10.9961 4.18434 3 2 2 -13 6.20731 5.19343 2 1 -2 -13 27.5736 4.06094 3 1 -2 -13 21.1104 5.86296 2 -1 -2 13 15.4997 4.46887 2 1 -2 -13 27.6544 3.72064 3 1 2 -13 31.0126 4.84863 3 -1 2 13 24.9865 3.34609 1 -1 2 13 26.1432 3.48307 1 1 2 -13 24.7532 3.98764 3 1 2 -13 15.9864 5.70520 2 -1 2 13 25.3363 3.85941 2 0 -2 -13 8.05416 3.61079 3 0 -2 -13 2.96962 2.65017 3 0 -2 13 -1.6974 4.46340 2 0 -2 13 3.59952 2.93115 1 0 -2 13 2.77282 2.48574 1 0 -2 -13 12.4299 6.36065 2 0 2 -13 3.14097 5.31802 2 0 2 13 2.08257 3.36862 2 0 2 -13 6.26475 3.25136 3 0 2 13 0.21034 2.99377 1 0 2 -13 5.15764 3.68320 3 0 2 13 5.30078 3.37316 1 1 -2 13 58.3236 6.76914 1 -1 -2 -13 59.6206 6.71919 3 1 -2 13 63.3271 7.78122 2 1 -2 13 77.8936 7.01194 1 -1 -2 -13 52.6482 6.19397 3 -1 -2 -13 58.7627 8.27472 2 1 2 13 44.4948 6.31087 2 -1 2 -13 90.8532 10.7830 2 1 2 13 63.2269 7.86372 1 -1 2 -13 62.8642 6.66970 3 1 2 13 72.8665 7.54614 1 7 -3 -13 5.94796 3.66093 3 7 -3 -13 -1.8153 4.83584 2 -7 -3 13 2.18696 3.44877 2 7 3 -13 1.61708 3.86971 3 7 3 -13 -2.5741 4.87319 2 7 3 -13 0.81807 4.62901 3 -7 3 13 1.33643 2.73312 2 6 -3 -13 35.2095 4.76451 3 6 -3 -13 30.2927 5.54892 2 -6 -3 13 38.1814 4.52879 2 6 3 -13 39.2191 5.00071 3 -6 3 13 31.0466 4.17139 2 6 3 -13 40.5857 6.15053 2 6 3 -13 37.2100 6.08246 3 5 -3 -13 4.43283 4.46592 2 5 -3 -13 1.40294 3.26080 3 -5 -3 13 -4.4481 2.49837 2 5 3 -13 1.19081 4.85403 3 5 3 -13 4.07639 3.91308 3 5 3 -13 10.7499 5.22533 2 -5 3 13 0.52785 2.33050 2 4 -3 -13 6.45426 3.08126 3 -4 -3 13 0.78884 3.26028 2 4 -3 -13 1.47560 4.83469 2 -4 3 13 -1.7275 2.37320 2 4 3 -13 2.52781 3.23606 3 4 3 -13 -0.1648 4.84875 2 4 3 -13 6.32146 3.88175 3 -3 -3 13 2.14920 3.50227 2 3 -3 -13 1.52789 5.02392 2 3 -3 -13 -0.8063 2.77131 3 3 3 -13 2.52482 3.50496 3 3 3 -13 -1.8684 4.20508 3 3 3 -13 -0.2394 4.86456 2 -3 3 13 0.49457 2.90252 2 -2 -3 13 5.36870 3.62952 2 2 -3 -13 12.6929 3.43398 3 2 -3 -13 -0.1464 5.61562 2 2 3 -13 11.4539 3.52617 3 -2 3 13 13.7017 2.48784 1 -2 3 13 3.86401 3.19812 2 -2 3 13 11.7179 2.64904 1 2 3 -13 15.1213 4.80657 2 2 3 -13 12.9964 3.92193 3 1 -3 -13 26.3374 4.57154 3 1 -3 -13 28.3295 3.95377 3 -1 -3 13 21.8581 4.81720 2 1 -3 -13 30.2811 6.59867 2 1 3 -13 34.6401 6.53567 2 -1 3 13 23.3689 3.78731 1 1 3 -13 27.3263 4.71466 3 -1 3 13 17.2753 3.66034 2 -1 3 13 21.8772 3.41668 1 1 3 -13 28.0980 4.03711 3 0 -3 -13 15.0961 3.89583 3 0 -3 13 18.6058 3.19331 1 0 -3 13 11.9497 3.05625 1 0 -3 -13 15.7814 3.25022 3 0 -3 -13 10.1539 5.86135 2 0 -3 13 8.55408 4.23241 2 0 3 13 12.2057 3.78837 1 0 3 13 14.0205 3.70629 2 0 3 -13 20.7241 5.24085 3 0 3 -13 18.3436 6.91283 2 0 3 13 13.4442 3.96440 1 0 3 -13 18.7573 4.48819 3 1 -3 13 7.74950 5.38455 2 -1 -3 -13 1.74937 2.80918 3 1 -3 13 -1.7658 3.11782 1 -1 -3 -13 -2.6455 3.27906 3 1 -3 13 4.08253 3.71379 1 -1 -3 -13 -6.5130 7.23749 2 -1 3 -13 -1.4692 4.06286 3 1 3 13 -4.8582 4.22372 1 -1 3 -13 1.21386 3.51072 3 1 3 13 -5.7237 3.73214 2 -1 3 -13 -6.1367 6.12506 2 1 3 13 -0.7627 4.11239 1 -7 -4 13 78.9342 8.21146 2 7 -4 -13 85.3168 9.16124 3 7 -4 -13 66.7805 8.54307 2 7 4 -13 84.9273 10.2234 3 7 4 -13 77.8904 8.59427 2 -7 4 13 71.8159 7.35975 2 7 4 -13 88.2758 8.92382 3 6 -4 -13 12.3090 3.82266 3 -6 -4 13 12.7456 3.46209 2 6 -4 -13 6.72764 4.66094 2 6 4 -13 20.3094 5.41397 2 6 4 -13 4.63017 3.98938 3 6 4 -13 12.5028 4.93075 3 -6 4 13 12.7341 3.63804 2 5 -4 -13 31.2706 6.11048 2 5 -4 -13 36.1392 5.10426 3 -5 -4 13 34.8961 4.67214 2 5 4 -13 33.3260 5.97165 3 5 4 -13 26.2045 6.13948 2 -5 4 13 35.9288 4.43355 2 -4 -4 13 1.53879 3.27357 2 4 -4 -13 2.16417 3.29116 3 4 -4 -13 7.04304 5.13028 2 -4 4 13 -1.5858 1.71836 1 4 4 -13 1.31896 4.25029 3 4 4 -13 -5.2604 4.94830 2 -4 4 13 1.91857 2.60972 2 3 -4 -13 7.89451 4.81148 2 3 -4 -13 7.55692 3.57763 3 -3 -4 13 9.23280 3.70172 2 -3 4 13 6.65672 2.28308 1 3 4 -13 6.93470 5.16981 2 3 4 -13 14.9539 4.54695 3 -3 4 13 1.10966 2.98418 2 -2 -4 13 -0.2677 3.31606 2 2 -4 -13 7.22023 5.04474 2 2 -4 -13 -2.2689 3.34285 3 -2 4 13 4.11416 2.68791 1 -2 4 13 -0.0563 3.25416 2 2 4 -13 1.35503 3.96488 3 2 4 -13 1.32087 5.69709 2 1 -4 -13 16.5502 3.96718 3 -1 -4 13 22.6721 4.90359 2 1 -4 -13 25.5646 6.63044 2 -1 4 13 24.8482 3.74618 1 -1 4 13 19.2183 4.34112 2 1 4 -13 24.8950 4.88553 3 1 4 -13 28.0212 6.19611 2 0 -4 -13 48.2885 5.58351 3 0 -4 -13 26.9139 8.13591 2 0 -4 13 49.4843 6.21082 2 0 -4 -13 43.2822 5.11538 3 0 -4 13 54.5165 6.25403 1 0 -4 13 56.8861 6.36537 1 0 4 -13 71.1200 8.09587 3 0 4 -13 50.1802 7.97839 2 0 4 13 59.7164 6.90601 1 0 4 13 64.8922 7.61260 1 0 4 13 47.1964 5.85315 2 6 -5 -13 4.79455 5.58504 2 -6 -5 13 5.99909 3.30298 2 6 -5 -13 3.86439 4.17016 3 -6 5 13 4.77379 2.39151 1 6 5 -13 9.04673 6.35515 2 6 5 -13 6.44543 4.88620 3 -6 5 13 10.4322 3.13634 2 -5 -5 13 4.77286 3.32717 2 5 -5 -13 -8.6547 5.21256 2 5 -5 -13 7.61714 4.02561 3 5 5 -13 4.72772 5.51053 2 -5 5 13 3.51425 2.45450 1 -5 5 13 -0.9280 3.17636 2 5 5 -13 8.66875 4.84217 3 -4 -5 13 12.5541 3.92982 2 4 -5 -13 13.0619 4.02522 3 4 -5 -13 11.3794 5.76762 2 -4 5 13 11.2647 2.84495 2 4 5 -13 13.3064 4.84146 3 4 5 -13 5.44784 5.99246 2 -4 5 13 11.5113 2.70437 1 3 -5 -13 -2.2450 3.79595 3 -3 -5 13 -2.4471 3.55150 2 3 -5 -13 -5.0134 5.63771 2 3 5 -13 -5.3387 5.30074 2 3 5 -13 1.64172 5.09839 3 -3 5 13 -3.5850 2.64351 2 -3 5 13 -2.5061 2.43556 1 -2 -5 13 0.62019 3.77702 2 2 -5 -13 1.56327 3.31572 3 2 -5 -13 -1.8356 6.23103 2 2 5 -13 0.82981 4.67168 3 2 5 -13 -2.3738 5.55861 2 -2 5 13 -0.7519 3.38421 2 -2 5 13 -1.6313 3.14329 1 1 -5 -13 17.6950 6.82939 2 -1 -5 13 27.9002 3.25044 1 -1 -5 13 24.4316 3.40273 1 -1 -5 13 24.2994 5.09266 2 1 5 -13 30.2842 5.55925 3 1 5 -13 35.6949 6.96306 2 -1 5 13 25.5899 4.00082 1 -1 5 13 25.1719 4.07644 2 -3 -6 13 67.8849 7.72620 2 -3 6 13 46.9509 6.44453 2 -6 0 14 92.9607 9.10556 2 6 0 -14 84.4160 9.89713 2 6 0 -14 100.012 9.50333 3 6 0 -14 95.3019 10.5693 3 5 0 -14 3.93883 4.55230 3 5 0 -14 -2.4253 3.56094 3 5 0 -14 -5.3530 5.74482 2 -5 0 14 -0.5372 3.50955 2 4 0 -14 -9.7438 5.73460 2 -4 0 14 5.33818 3.29200 2 4 0 -14 -1.0472 3.91594 3 4 0 -14 -4.1086 4.66947 3 3 0 -14 -1.6986 3.19723 3 3 0 -14 2.09909 4.15747 3 3 0 -14 -10.760 5.81340 2 -3 0 14 -1.0615 3.15187 2 -2 0 14 -0.5769 3.65597 2 2 0 -14 4.63894 4.72149 3 2 0 -14 -2.9811 5.78809 2 2 0 -14 -5.1593 3.41721 3 -1 0 14 -0.7609 3.65209 2 6 -1 -14 61.4180 8.85496 2 -6 -1 14 83.6972 8.02201 2 6 -1 -14 84.8402 8.77308 3 6 -1 -14 76.8952 8.29792 3 6 1 -14 81.0307 9.25296 2 -6 1 14 77.5350 7.83961 2 6 1 -14 95.5917 9.03745 3 6 1 -14 85.8792 10.3119 3 5 -1 -14 -0.1821 5.54724 2 5 -1 -14 2.35455 3.64495 3 5 -1 -14 9.10957 5.16502 3 -5 -1 14 1.70178 3.47651 2 5 1 -14 10.3775 5.54152 2 -5 1 14 2.39143 3.23830 2 5 1 -14 13.1358 5.18590 3 5 1 -14 2.12576 3.65295 3 -4 -1 14 -0.6956 3.36917 2 4 -1 -14 13.5233 6.16091 2 4 -1 -14 4.79258 4.16087 3 4 -1 -14 -0.3235 3.50030 3 4 1 -14 -1.8644 4.97901 3 -4 1 14 -2.9736 3.28155 2 4 1 -14 0.45890 6.02710 2 4 1 -14 -0.4167 3.87678 3 3 -1 -14 71.4394 7.01538 3 3 -1 -14 79.9184 8.88227 3 3 -1 -14 44.2197 8.26748 2 -3 -1 14 58.0936 7.08778 2 -3 1 14 60.6487 7.60634 2 3 1 -14 56.1903 8.27342 2 3 1 -14 66.8031 7.48639 3 3 1 -14 75.0312 7.82999 3 -2 -1 14 2.39788 3.96425 2 2 -1 -14 2.52854 4.57508 3 2 -1 -14 5.72408 3.50634 3 2 -1 -14 -12.294 5.35591 2 2 1 -14 -2.1811 3.39875 3 2 1 -14 5.46961 5.62735 2 -2 1 14 -1.6373 3.71378 2 2 1 -14 9.68442 4.48970 3 5 -2 -14 1.65174 3.80371 3 5 -2 -14 12.8604 6.22283 2 -5 2 14 13.9847 3.38986 2 5 2 -14 4.97298 4.89508 3 5 2 -14 11.4400 6.34993 2 5 2 -14 11.8180 3.94773 3 -4 -2 14 56.7753 7.22809 2 4 -2 -14 60.9110 6.04658 3 4 -2 -14 52.9408 8.07613 2 4 -2 -14 45.3310 6.50898 3 4 2 -14 49.0572 8.13113 2 4 2 -14 53.7729 7.06712 3 4 2 -14 50.9041 5.94909 3 -4 2 14 47.4733 5.62759 2 3 -2 -14 0.25524 6.34354 2 -3 -2 14 -4.2645 3.90217 2 3 -2 -14 5.66195 4.59715 3 3 -2 -14 2.86512 3.52515 3 -3 2 14 2.45481 3.48923 2 3 2 -14 2.19229 6.03320 2 3 2 -14 5.51823 3.91453 3 3 2 -14 2.14021 4.93031 3 2 -2 -14 26.2733 6.83756 2 2 -2 -14 30.9550 5.05260 3 2 -2 -14 38.6040 4.60798 3 -2 -2 14 26.6009 5.09501 2 2 2 -14 29.6309 6.65879 2 2 2 -14 32.3156 5.65018 3 -2 2 14 21.5943 4.78634 2 2 2 -14 41.8479 4.79674 3 4 -3 -14 40.7266 7.35006 2 -4 -3 14 42.0756 5.43362 2 4 3 -14 40.7474 5.75808 3 4 3 -14 33.9924 7.06676 2 -4 3 14 41.0625 4.98870 2 4 3 -14 41.6946 6.25238 3 -3 -3 14 -10.128 4.07358 2 0 0 0 0.00 0.00 0 _exptl_absorpt_process_details 'SADABS 2014/4' _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.8043 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71119 10.650 11.896 11.936 90.006 107.005 90.005 ) ; _shelx_hkl_checksum 18392 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp F1 F 0.36932(11) 0.10641(10) -0.05879(9) 0.0323(3) Uani 1 1 d . . F2 F 0.35130(11) 0.26367(10) 0.04295(10) 0.0339(3) Uani 1 1 d . . O4 O 0.35367(12) 0.08723(11) 0.13393(10) 0.0230(3) Uani 1 1 d . . O5 O 0.52250(14) -0.13344(11) 0.31553(12) 0.0289(4) Uani 1 1 d . . O8 O 0.54567(12) 0.15752(10) 0.10577(10) 0.0207(3) Uani 1 1 d . . N9 N 0.70379(14) 0.09221(12) 0.26035(12) 0.0176(3) Uani 1 1 d . . C1 C 0.5361(2) 0.27945(18) 0.43591(18) 0.0325(5) Uani 1 1 d . . H1A H 0.5888 0.2404 0.5028 0.039 Uiso 1 1 calc R U H1B H 0.5402 0.3593 0.4324 0.039 Uiso 1 1 calc R U C2 C 0.45731(18) 0.22297(16) 0.34819(16) 0.0240(4) Uani 1 1 d . . H2 H 0.4058 0.2645 0.2826 0.029 Uiso 1 1 calc R U C3 C 0.44372(18) 0.09696(15) 0.34527(15) 0.0209(4) Uani 1 1 d . . H3 H 0.5145 0.0644 0.4121 0.025 Uiso 1 1 calc R U C4 C 0.45814(16) 0.04847(15) 0.22809(14) 0.0192(4) Uani 1 1 d . . C5 C 0.45490(17) -0.08266(15) 0.23150(15) 0.0211(4) Uani 1 1 d . . C6 C 0.3588(2) -0.13978(17) 0.13077(17) 0.0294(5) Uani 1 1 d . . H6A H 0.3722 -0.2215 0.1377 0.044 Uiso 1 1 calc R U H6B H 0.3721 -0.1137 0.0570 0.044 Uiso 1 1 calc R U H6C H 0.2692 -0.1217 0.1314 0.044 Uiso 1 1 calc R U C7 C 0.30990(19) 0.06238(17) 0.35815(17) 0.0271(4) Uani 1 1 d . . H7A H 0.3060 -0.0198 0.3640 0.041 Uiso 1 1 calc R U H7B H 0.2400 0.0882 0.2895 0.041 Uiso 1 1 calc R U H7C H 0.2981 0.0966 0.4292 0.041 Uiso 1 1 calc R U C8 C 0.58034(17) 0.09789(14) 0.20027(14) 0.0173(4) Uani 1 1 d . . C10 C 0.75885(17) 0.02194(15) 0.36535(15) 0.0208(4) Uani 1 1 d . . H10A H 0.6874 -0.0201 0.3845 0.025 Uiso 1 1 calc R U H10B H 0.8027 0.0703 0.4332 0.025 Uiso 1 1 calc R U C11 C 0.85790(18) -0.06049(15) 0.34114(16) 0.0232(4) Uani 1 1 d . . H11A H 0.8980 -0.1055 0.4126 0.028 Uiso 1 1 calc R U H11B H 0.8118 -0.1129 0.2778 0.028 Uiso 1 1 calc R U C12 C 0.96561(18) 0.00080(16) 0.30499(16) 0.0246(4) Uani 1 1 d . . H12A H 1.0251 -0.0548 0.2852 0.029 Uiso 1 1 calc R U H12B H 1.0180 0.0473 0.3712 0.029 Uiso 1 1 calc R U C13 C 0.90517(18) 0.07586(15) 0.19899(16) 0.0227(4) Uani 1 1 d . . H13A H 0.9754 0.1196 0.1798 0.027 Uiso 1 1 calc R U H13B H 0.8616 0.0284 0.1303 0.027 Uiso 1 1 calc R U C14 C 0.80510(17) 0.15628(15) 0.22412(15) 0.0205(4) Uani 1 1 d . . H14A H 0.8502 0.2092 0.2873 0.025 Uiso 1 1 calc R U H14B H 0.7627 0.2008 0.1529 0.025 Uiso 1 1 calc R U B1 B 0.3964(2) 0.15448(18) 0.05204(18) 0.0232(5) Uani 1 1 d . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 F1 0.0295(7) 0.0470(7) 0.0140(6) 0.0025(5) -0.0039(5) -0.0098(5) F2 0.0261(6) 0.0306(6) 0.0377(7) 0.0120(5) -0.0021(5) 0.0032(5) O4 0.0157(7) 0.0309(7) 0.0175(7) 0.0057(5) -0.0026(5) -0.0010(5) O5 0.0308(8) 0.0255(7) 0.0268(8) 0.0057(5) 0.0028(6) 0.0018(5) O8 0.0196(7) 0.0250(7) 0.0141(6) 0.0045(5) -0.0002(5) -0.0019(5) N9 0.0171(8) 0.0206(7) 0.0124(7) -0.0003(5) 0.0001(6) 0.0007(5) C1 0.0339(11) 0.0325(11) 0.0317(11) -0.0024(8) 0.0104(9) -0.0042(8) C2 0.0240(10) 0.0277(10) 0.0222(9) 0.0023(7) 0.0095(8) 0.0031(7) C3 0.0208(9) 0.0263(9) 0.0144(9) 0.0030(7) 0.0033(7) 0.0023(7) C4 0.0155(9) 0.0252(9) 0.0132(8) 0.0027(7) -0.0014(7) 0.0013(7) C5 0.0187(9) 0.0254(9) 0.0205(9) 0.0008(7) 0.0077(7) -0.0025(7) C6 0.0302(11) 0.0296(10) 0.0272(10) -0.0029(8) 0.0062(9) -0.0086(8) C7 0.0239(10) 0.0336(10) 0.0247(10) 0.0048(8) 0.0085(8) 0.0007(8) C8 0.0198(9) 0.0171(8) 0.0128(8) -0.0003(6) 0.0014(7) 0.0008(6) C10 0.0208(9) 0.0250(9) 0.0126(8) 0.0022(7) -0.0013(7) 0.0001(7) C11 0.0212(9) 0.0225(9) 0.0206(9) 0.0008(7) -0.0022(7) 0.0014(7) C12 0.0183(9) 0.0255(9) 0.0262(10) -0.0029(7) 0.0008(8) 0.0020(7) C13 0.0187(9) 0.0256(9) 0.0232(9) -0.0017(7) 0.0052(7) -0.0019(7) C14 0.0196(9) 0.0206(9) 0.0197(9) 0.0004(6) 0.0033(7) -0.0026(7) B1 0.0178(10) 0.0293(11) 0.0170(10) 0.0056(8) -0.0036(8) -0.0016(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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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 C4 O4 B1 113.04(14) C8 O8 B1 110.44(14) C8 N9 C10 125.63(15) C8 N9 C14 121.07(14) C10 N9 C14 113.27(14) C2 C1 H1A 120.0 C2 C1 H1B 120.0 H1A C1 H1B 120.0 C1 C2 C3 124.08(18) C1 C2 H2 118.0 C3 C2 H2 118.0 C2 C3 C7 110.51(15) C2 C3 C4 110.75(14) C7 C3 C4 109.21(15) C2 C3 H3 108.8 C7 C3 H3 108.8 C4 C3 H3 108.8 O4 C4 C8 102.85(13) O4 C4 C5 109.24(14) C8 C4 C5 114.25(14) O4 C4 C3 109.39(14) C8 C4 C3 111.16(14) C5 C4 C3 109.68(14) O5 C5 C6 122.74(17) O5 C5 C4 120.50(16) C6 C5 C4 116.63(16) C5 C6 H6A 109.5 C5 C6 H6B 109.5 H6A C6 H6B 109.5 C5 C6 H6C 109.5 H6A C6 H6C 109.5 H6B C6 H6C 109.5 C3 C7 H7A 109.5 C3 C7 H7B 109.5 H7A C7 H7B 109.5 C3 C7 H7C 109.5 H7A C7 H7C 109.5 H7B C7 H7C 109.5 O8 C8 N9 119.59(16) O8 C8 C4 110.59(14) N9 C8 C4 129.68(15) N9 C10 C11 109.08(13) N9 C10 H10A 109.9 C11 C10 H10A 109.9 N9 C10 H10B 109.9 C11 C10 H10B 109.9 H10A C10 H10B 108.3 C12 C11 C10 111.45(15) C12 C11 H11A 109.3 C10 C11 H11A 109.3 C12 C11 H11B 109.3 C10 C11 H11B 109.3 H11A C11 H11B 108.0 C11 C12 C13 110.11(14) C11 C12 H12A 109.6 C13 C12 H12A 109.6 C11 C12 H12B 109.6 C13 C12 H12B 109.6 H12A C12 H12B 108.2 C14 C13 C12 110.64(15) C14 C13 H13A 109.5 C12 C13 H13A 109.5 C14 C13 H13B 109.5 C12 C13 H13B 109.5 H13A C13 H13B 108.1 N9 C14 C13 110.19(14) N9 C14 H14A 109.6 C13 C14 H14A 109.6 N9 C14 H14B 109.6 C13 C14 H14B 109.6 H14A C14 H14B 108.1 F2 B1 F1 109.98(15) F2 B1 O4 113.93(17) F1 B1 O4 113.54(16) F2 B1 O8 107.84(15) F1 B1 O8 107.97(16) O4 B1 O8 103.04(14) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance F1 B1 1.389(2) F2 B1 1.375(2) O4 C4 1.406(2) O4 B1 1.434(2) O5 C5 1.209(2) O8 C8 1.289(2) O8 B1 1.529(2) N9 C8 1.301(2) N9 C10 1.475(2) N9 C14 1.483(2) C1 C2 1.316(3) C1 H1A 0.9500 C1 H1B 0.9500 C2 C3 1.502(3) C2 H2 0.9500 C3 C7 1.532(2) C3 C4 1.559(2) C3 H3 1.0000 C4 C8 1.548(2) C4 C5 1.558(2) C5 C6 1.492(3) C6 H6A 0.9800 C6 H6B 0.9800 C6 H6C 0.9800 C7 H7A 0.9800 C7 H7B 0.9800 C7 H7C 0.9800 C10 C11 1.526(2) C10 H10A 0.9900 C10 H10B 0.9900 C11 C12 1.522(3) C11 H11A 0.9900 C11 H11B 0.9900 C12 C13 1.526(3) C12 H12A 0.9900 C12 H12B 0.9900 C13 C14 1.524(2) C13 H13A 0.9900 C13 H13B 0.9900 C14 H14A 0.9900 C14 H14B 0.9900 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 C1 C2 C3 C7 109.2(2) C1 C2 C3 C4 -129.66(19) B1 O4 C4 C8 -0.18(18) B1 O4 C4 C5 -121.89(16) B1 O4 C4 C3 118.04(16) C2 C3 C4 O4 -64.71(18) C7 C3 C4 O4 57.21(18) C2 C3 C4 C8 48.18(19) C7 C3 C4 C8 170.11(14) C2 C3 C4 C5 175.49(14) C7 C3 C4 C5 -62.58(18) O4 C4 C5 O5 -168.34(15) C8 C4 C5 O5 77.1(2) C3 C4 C5 O5 -48.5(2) O4 C4 C5 C6 7.7(2) C8 C4 C5 C6 -106.85(17) C3 C4 C5 C6 127.59(16) B1 O8 C8 N9 -178.39(15) B1 O8 C8 C4 -2.22(18) C10 N9 C8 O8 -175.80(15) C14 N9 C8 O8 2.0(2) C10 N9 C8 C4 8.9(3) C14 N9 C8 C4 -173.31(15) O4 C4 C8 O8 1.54(17) C5 C4 C8 O8 119.80(16) C3 C4 C8 O8 -115.42(15) O4 C4 C8 N9 177.22(17) C5 C4 C8 N9 -64.5(2) C3 C4 C8 N9 60.3(2) C8 N9 C10 C11 119.70(17) C14 N9 C10 C11 -58.29(18) N9 C10 C11 C12 56.53(18) C10 C11 C12 C13 -55.85(19) C11 C12 C13 C14 54.95(19) C8 N9 C14 C13 -119.61(17) C10 N9 C14 C13 58.48(18) C12 C13 C14 N9 -55.60(18) C4 O4 B1 F2 -117.53(16) C4 O4 B1 F1 115.52(17) C4 O4 B1 O8 -0.99(19) C8 O8 B1 F2 122.81(15) C8 O8 B1 F1 -118.38(16) C8 O8 B1 O4 2.02(19)