#------------------------------------------------------------------------------ #$Date: 2021-12-07 05:07:40 +0200 (Tue, 07 Dec 2021) $ #$Revision: 271173 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/38/7243822.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_7243822 loop_ _publ_author_name 'Mila\2sigma(I) _iucr_refine_instructions_details ; TITL n-mepycl4q-dija-100k in P 1 21/c 1 CELL 1.54179 15.4807 9.1376 17.3524 90.000 91.217 90.000 ZERR 4.00 0.0005 0.0004 0.0005 0.000 0.003 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC H BR CL N O C I UNIT 64 16 0 8 8 72 8 MERG 2 OMIT -4.00 180.00 DANG 2.300 0.040 C15 C17 FMAP 2 PLAN 20 BOND $H HTAB CONF ACTA L.S. 10 WGHT 0.096600 10.864700 FVAR 1.61289 MOLE 1 I1 7 0.348531 0.775584 0.849264 11.00000 0.02122 0.03520 = 0.02245 -0.00291 0.00054 -0.00010 MOLE 2 I2 7 1.126233 1.226959 1.144093 11.00000 0.02145 0.05266 = 0.02247 -0.00752 -0.00014 -0.00784 MOLE 3 BR1 2 0.553750 0.864991 0.928855 11.00000 0.02382 0.03560 = 0.02160 -0.00271 -0.00134 -0.00526 BR2 2 0.683658 1.097240 0.830616 11.00000 0.03282 0.04344 = 0.01861 0.00507 -0.00312 -0.00655 BR3 2 0.930265 1.081484 1.076705 11.00000 0.02063 0.03840 = 0.02286 -0.00369 -0.00041 -0.00285 BR4 2 0.806428 0.840264 1.172624 11.00000 0.02333 0.03845 = 0.01866 0.00188 0.00124 0.00382 O1 5 0.647749 0.772933 1.074627 11.00000 0.03211 0.05059 = 0.02372 0.00627 -0.00228 -0.01580 O2 5 0.831676 1.181841 0.935781 11.00000 0.03067 0.04286 = 0.03053 0.00790 -0.00063 -0.00942 C1 6 0.690672 0.864009 1.042948 11.00000 0.02981 0.03234 = 0.01605 -0.00082 -0.00003 0.00004 C2 6 0.662548 0.929335 0.967383 11.00000 0.01677 0.03056 = 0.02119 -0.00252 -0.00269 -0.00356 C3 6 0.712172 1.021241 0.929015 11.00000 0.02466 0.03527 = 0.01848 -0.00331 -0.00319 0.00163 C4 6 0.793951 1.080846 0.964408 11.00000 0.02764 0.03387 = 0.02246 0.00252 0.00322 -0.00477 C5 6 0.823080 1.010655 1.037488 11.00000 0.02187 0.03344 = 0.02153 -0.00726 -0.00144 0.00489 C6 6 0.774710 0.916382 1.075091 11.00000 0.02103 0.03513 = 0.01639 0.00100 -0.00647 0.00428 MOLE 4 N1 4 0.420438 0.053685 0.689799 11.00000 0.02448 0.04569 = 0.01744 0.00503 0.00207 0.00275 C7 6 0.483567 -0.016499 0.654852 11.00000 0.02057 0.03738 = 0.03935 0.00928 0.00299 0.00004 AFIX 43 H7 1 0.539317 -0.013681 0.675849 11.00000 -1.20000 AFIX 0 C8 6 0.467577 -0.093245 0.588055 11.00000 0.03398 0.03586 = 0.04286 0.00046 0.01274 0.00656 AFIX 43 H8 1 0.512166 -0.142490 0.564035 11.00000 -1.20000 AFIX 0 C9 6 0.384586 -0.096846 0.556670 11.00000 0.05207 0.05596 = 0.02955 -0.00963 0.00524 -0.00546 AFIX 43 H9 1 0.372655 -0.148702 0.511571 11.00000 -1.20000 AFIX 0 C10 6 0.319640 -0.021787 0.593675 11.00000 0.02985 0.07763 = 0.03356 -0.00040 -0.00603 0.00435 AFIX 43 H10 1 0.263422 -0.022708 0.573691 11.00000 -1.20000 AFIX 0 C11 6 0.339435 0.055090 0.661143 11.00000 0.02494 0.05262 = 0.03401 0.00051 0.00514 0.00847 AFIX 43 H11 1 0.296625 0.107074 0.686121 11.00000 -1.20000 AFIX 0 C12 6 0.438618 0.137667 0.760713 11.00000 0.03238 0.05612 = 0.02282 -0.00068 0.00613 -0.00980 AFIX 33 H12C 1 0.386089 0.180787 0.778425 11.00000 -1.50000 H12B 1 0.479679 0.213455 0.750237 11.00000 -1.50000 H12A 1 0.461940 0.073519 0.799715 11.00000 -1.50000 AFIX 0 MOLE 5 N2 4 0.085878 0.540419 0.821928 11.00000 0.13767 0.08168 = 0.06658 0.05351 0.07358 0.07145 C13 6 0.141529 0.531594 0.894333 11.00000 0.02511 0.03877 = 0.13561 -0.03736 0.01179 -0.00634 AFIX 43 H13 1 0.192549 0.584084 0.901430 11.00000 -1.20000 AFIX 0 C14 6 0.109669 0.439623 0.947828 11.00000 0.10528 0.04819 = 0.03278 -0.00286 -0.02226 0.01523 AFIX 43 H14 1 0.139988 0.427889 0.994260 11.00000 -1.20000 AFIX 0 C15 6 0.039977 0.368796 0.937008 11.00000 0.07802 0.03393 = 0.10775 -0.00118 0.04630 0.00766 AFIX 43 H15 1 0.024278 0.301496 0.974399 11.00000 -1.20000 AFIX 0 C16 6 -0.008787 0.383647 0.879476 11.00000 0.06303 0.05439 = 0.12994 -0.03193 0.05036 -0.01255 AFIX 43 H16 1 -0.062172 0.336968 0.879436 11.00000 -1.20000 AFIX 0 C17 6 0.008701 0.451777 0.826646 11.00000 0.02012 0.18930 = 0.04432 -0.06321 0.00330 -0.00530 AFIX 43 H17 1 -0.028987 0.450028 0.784199 11.00000 -1.20000 AFIX 0 C18 6 0.104449 0.653113 0.762212 11.00000 0.07478 0.06808 = 0.06471 -0.00413 0.02080 0.00393 AFIX 33 H18C 1 0.159891 0.696427 0.773015 11.00000 -1.50000 H18B 1 0.060708 0.727544 0.762929 11.00000 -1.50000 H18A 1 0.104689 0.607824 0.712297 11.00000 -1.50000 HKLF 4 REM n-mepycl4q-dija-100k in P 1 21/c 1 REM R1 = 0.0560 for 4451 Fo > 4sig(Fo) and 0.0625 for all 5063 data REM 253 parameters refined using 1 restraints END WGHT 0.0969 10.7349 REM Highest difference peak 2.564, deepest hole -2.280, 1-sigma level 0.271 Q1 1 -0.0697 0.3454 0.7935 11.00000 0.05 2.56 Q2 1 1.1404 1.1521 1.1131 11.00000 0.05 1.76 Q3 1 0.3588 0.8587 0.8110 11.00000 0.05 1.66 Q4 1 1.1213 1.3307 1.1810 11.00000 0.05 1.61 Q5 1 0.1377 0.5448 0.8333 11.00000 0.05 1.56 Q6 1 0.9413 1.1629 1.0439 11.00000 0.05 1.52 Q7 1 0.3371 0.6903 0.8917 11.00000 0.05 1.51 Q8 1 0.3397 0.8568 0.8874 11.00000 0.05 1.49 Q9 1 0.3541 0.6795 0.8071 11.00000 0.05 1.48 Q10 1 0.3258 0.7721 0.9360 11.00000 0.05 1.43 Q11 1 1.1152 1.1482 1.1832 11.00000 0.05 1.40 Q12 1 0.0790 0.5774 0.8208 11.00000 0.05 1.38 Q13 1 0.3590 0.7726 0.7642 11.00000 0.05 1.34 Q14 1 0.0608 0.4710 0.7958 11.00000 0.05 1.34 Q15 1 0.5632 0.9397 0.8894 11.00000 0.05 1.33 Q16 1 1.1403 1.3088 1.1059 11.00000 0.05 1.31 Q17 1 0.8186 0.9247 1.1404 11.00000 0.05 1.29 Q18 1 0.5383 0.7849 0.9666 11.00000 0.05 1.23 Q19 1 0.3579 0.9216 0.8580 11.00000 0.05 1.21 Q20 1 0.7995 0.7479 1.2104 11.00000 0.05 1.18 ; _cod_data_source_file d1ce01156a3.cif _cod_data_source_block n-mepycl4q-dija-100k _cod_depositor_comments 'Adding full bibliography for 7243821--7243826.cif.' _cod_original_cell_volume 2454.05(15) _cod_database_code 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4 -1 0 -5 143.318 253.354 4 -1 0 -6 775.152 395.170 4 -1 0 -7-13.3691 226.497 4 -1 0 -8 6688.26 1091.83 4 -1 0 -9 22.8244 263.303 4 -1 0 -10 1384.06 609.217 4 -1 0 -11 220.834 316.250 4 -1 0 -12 2697.18 764.029 4 -1 0 -13 75.5464 157.334 22 -1 0 -13 16.5723 267.359 4 -1 0 -13-31.7657 170.515 8 -1 0 -13-56.0213 121.835 18 -1 0 -13 213.100 195.643 14 -1 0 -13 246.187 156.111 11 -1 0 -14 7969.82 740.693 22 -1 0 -14 6750.42 655.629 8 -1 0 -14 6837.64 557.694 18 -1 0 -14 6580.99 533.050 15 -1 0 -14 6860.84 555.868 11 -1 0 -14 7301.30 664.689 14 -1 0 -14 6415.03 1267.59 4 -1 0 -15-48.9705 174.803 8 -1 0 -15-8.03445 134.577 18 -1 0 -15 251.252 264.535 22 -1 0 -15 95.6000 166.006 14 -1 0 -15-103.312 167.732 15 -1 0 -16 165.971 155.993 14 -1 0 -16 40.4339 152.538 8 -1 0 -16 376.854 190.172 18 -1 0 -16-105.137 219.031 15 -1 0 -17-12.5303 145.330 18 -1 0 -17-70.3773 134.638 14 -1 0 -17-291.094 191.177 15 -1 0 -17 64.2145 160.787 8 -1 0 -18 7624.26 689.614 22 -1 0 -18 7466.36 646.940 8 -1 0 -18 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14 1 1 -16 1364.29 316.040 22 1 -1 -16 1176.81 260.027 18 1 -1 -16 1429.07 259.840 11 1 1 -16 1641.09 299.034 18 1 -1 -16 1216.38 206.371 15 1 -1 -16 1438.47 330.091 22 1 -1 -16 1249.15 302.393 8 1 1 -16 1704.64 364.290 8 1 1 -15 29.4148 174.971 22 1 -1 -15 241.791 150.647 11 1 -1 -15 177.962 168.520 14 1 1 -15-99.9970 122.471 18 1 -1 -15 95.5708 198.095 18 1 -1 -15 56.7620 161.170 8 1 -1 -15-212.237 188.864 15 1 -1 -15-61.5760 209.585 22 1 1 -15-204.573 179.748 15 1 1 -15 197.989 237.608 8 1 -1 -14 602.814 243.174 22 1 1 -14 179.931 211.065 8 1 -1 -14 469.051 166.987 18 1 -1 -14 279.984 183.065 14 1 1 -14 285.151 444.082 4 1 -1 -14 159.906 94.9835 11 1 1 -14 269.770 180.771 22 1 1 -14 183.084 129.235 15 1 -1 -14 135.374 173.575 8 1 1 -14 298.362 167.510 18 1 -1 -13 586.431 181.095 18 1 1 -13 174.349 227.150 4 1 1 -13 117.706 142.783 22 1 -1 -13 634.541 247.490 14 1 -1 -13 420.881 223.627 22 1 -1 -13 449.789 137.781 11 1 1 -13 461.136 210.458 8 1 1 -13 432.632 155.707 18 1 1 -12 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5 -6 -10 29723.6 1359.18 10 5 6 -10 26002.6 1447.72 20 5 6 -9 2762.03 493.505 20 5 6 -9 2657.88 541.200 21 5 -6 -9 2667.10 483.883 10 5 6 -8 17542.9 1263.89 21 5 -6 -8 19426.0 1199.43 10 5 6 -8 15366.7 1069.53 20 5 6 -7 23244.5 1155.61 13 5 6 -7 17214.0 1914.47 4 5 6 -7 23510.5 1233.81 20 5 -6 -7 25323.8 1409.11 10 5 6 -7 23826.2 1431.15 21 -5 6 7 17286.6 3019.55 5 5 6 -6 36142.4 1459.70 13 5 -6 -6 38934.8 1718.37 10 5 6 -6 33250.7 1591.84 21 5 6 -5 789.115 288.885 21 5 -6 -5 586.355 300.276 10 5 6 -5 672.685 238.836 13 -5 6 4 2036.11 1129.13 5 5 6 -4 3511.43 463.767 13 5 6 -4 2869.61 456.606 21 -5 6 3 202.088 735.072 5 5 6 -3 667.519 265.142 21 -5 6 2 1622.63 941.019 5 -5 6 1 461.032 376.014 5 -5 6 0 59702.9 4721.06 5 -5 6 -1 23667.1 2824.11 5 -5 6 -2 25239.6 2788.70 5 5 6 3 11028.5 1147.61 13 -5 6 -3 7622.19 1518.13 5 5 6 4 37665.8 1694.81 21 -5 6 -4 36530.4 3101.24 5 -5 -6 -4 34297.8 1511.79 9 -5 6 -5 15831.2 1781.26 2 -5 -6 -5 12386.5 999.672 9 -5 6 -6 5950.46 1133.44 2 -5 -6 -6 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304.584 190.661 10 5 7 -12 91.4005 178.764 21 5 7 -11 242.657 261.134 21 5 -7 -11 203.161 221.564 10 5 7 -10 1417.90 315.753 20 5 -7 -10 2085.04 376.920 10 5 7 -10 1631.24 466.124 21 5 7 -9 53124.3 2224.02 21 5 -7 -9 58411.9 1895.56 10 5 7 -9 51954.4 1908.72 20 5 7 -8 6930.88 691.896 20 5 -7 -8 7764.23 727.928 10 5 7 -8 6926.55 870.372 21 5 -7 -7 1717.77 423.670 10 5 7 -7 1391.07 408.078 21 5 7 -7 1618.59 319.360 13 5 7 -7 1270.58 317.117 20 5 7 -6 1504.16 343.782 20 5 -7 -6 1640.04 450.422 10 5 7 -6 1331.41 316.984 13 5 7 -6 1409.99 389.284 21 5 7 -5 29343.1 1339.79 13 5 7 -5 26765.6 1510.01 21 5 7 -4 7020.33 698.380 13 5 7 -4 7431.46 805.999 21 -5 7 3-251.230 483.352 5 5 7 -3 22.2836 129.340 13 5 7 -3 63.8221 156.910 21 -5 7 2 2835.65 1206.83 5 5 7 -2 4144.11 585.743 13 5 7 -2 2896.36 513.125 21 5 7 -1 23957.6 1389.11 13 5 7 -1 20993.0 1308.38 21 -5 7 0 2000.46 977.265 5 5 7 0 2610.35 541.333 13 5 7 0 1843.80 439.534 21 -5 7 -1 2691.56 1205.85 5 5 7 1 4812.78 768.924 13 5 7 1 3376.17 600.489 21 -5 7 -2-90.6972 472.910 5 5 7 2 598.873 272.804 21 -5 7 -2 1352.07 527.795 19 5 7 2 998.848 385.425 13 5 7 3 71078.4 2694.21 21 -5 7 -3 63051.3 3004.57 19 5 7 4 12968.5 1209.86 21 5 7 4 17062.3 1621.93 13 -5 7 -4 17568.0 1629.06 19 -5 -7 -4 12992.0 965.453 9 5 7 5 10309.1 1375.45 13 -5 -7 -5 8545.34 841.946 9 5 7 5 8073.98 986.859 21 5 7 6 6822.86 1153.75 13 -5 -7 -6 8999.54 938.275 9 5 7 6 6831.07 905.887 21 5 7 7 612.022 469.761 13 -5 -7 -7 1806.97 460.992 9 5 7 8 408.648 456.180 13 -5 -7 -8-20.9413 256.845 9 5 7 9 78.2759 395.756 13 -5 7 -9 1449.52 465.725 19 -5 -7 -9 1042.71 395.856 9 -5 -7 -10 19400.3 928.923 11 -5 7 -10 19048.9 1332.96 19 -5 -7 -10 16624.4 1301.50 9 5 7 11 6123.13 791.528 13 -5 -7 -11 7539.63 545.861 11 -5 7 -11 7565.63 807.461 19 -5 -7 -11 7144.60 814.776 9 -5 -7 -12 14296.8 692.457 11 -5 7 -12 15960.3 1047.61 19 -5 -7 -12 15673.1 1101.26 9 -5 -7 -13 8451.33 493.742 11 -5 7 -13 10062.1 767.796 19 -5 -7 -13 9497.90 817.521 9 -5 -7 -14 1797.91 213.775 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1558.89 9 -7 -5 -12 566.660 208.686 11 -7 5 -12 669.465 306.247 19 -7 -5 -12 1032.01 349.862 9 -7 5 -13 2006.62 363.581 8 -7 -5 -13 1655.52 258.568 11 -7 5 -13 1949.01 393.116 19 -7 -5 -13 1902.62 421.281 9 -7 5 -14 18598.8 996.880 19 -7 -5 -14 19618.2 1100.07 9 -7 5 -14 19655.0 914.006 8 -7 5 -15 13209.0 746.447 19 -7 -5 -15 14058.0 813.655 9 -7 5 -15 14229.2 702.327 8 -7 5 -16 313.048 142.657 8 -7 -5 -16 99.5969 129.630 9 -7 -5 -17 4819.57 307.884 15 7 -6 -17 2224.38 203.206 14 7 -6 -16 14780.6 658.903 14 7 -6 -15 239.535 162.394 14 7 -6 -15 226.464 129.216 10 7 -6 -14 4306.75 503.765 14 7 -6 -14 5036.21 416.837 10 7 -6 -13 6674.45 646.321 14 7 -6 -13 6737.66 530.293 10 7 6 -13 6579.32 717.622 21 7 6 -12 6135.47 743.112 21 7 -6 -12 6334.07 556.868 10 7 6 -11 592.413 291.314 21 7 6 -11 439.214 233.816 20 7 -6 -11 840.671 250.190 10 7 6 -10 5563.50 626.955 13 7 6 -10 5231.79 737.704 21 7 6 -10 5581.20 706.633 20 7 -6 -10 5561.04 600.231 10 7 6 -9 628.286 232.193 13 7 6 -9 483.277 242.157 20 7 -6 -9 462.127 268.616 10 7 6 -9 682.281 350.112 21 7 6 -8 13146.7 946.373 13 7 6 -8 11452.2 1065.75 21 7 6 -8 11724.7 981.097 20 7 -6 -8 13017.1 983.022 10 7 6 -7 47.5435 138.250 13 7 6 -7 445.210 244.724 20 7 6 -7 639.291 383.692 21 7 6 -6 68601.1 2103.52 13 7 6 -6 63546.0 2450.20 21 -7 6 5 1075.58 920.931 5 7 6 -5 1095.10 310.424 13 7 6 -5 1196.75 397.883 21 7 6 -4 5767.22 632.222 13 -7 6 4 4475.40 1662.59 5 7 6 -4 5037.37 704.763 21 7 6 -3 21102.8 1192.74 13 7 6 -3 16767.6 1182.18 21 -7 6 3 17360.5 2968.29 5 7 6 -2 16698.5 1124.03 13 -7 6 2 14631.0 2608.59 5 7 6 -2 15316.5 1122.25 21 -7 6 1 1855.72 963.021 5 7 6 -1 2424.51 465.395 13 7 6 -1 1711.79 402.997 21 7 6 0 11529.7 1008.22 13 7 6 0 8101.64 828.803 21 -7 6 0 8128.80 1822.04 5 7 6 1 26431.7 1473.12 21 -7 6 -1 24993.5 3047.28 5 7 6 2 16784.5 1192.39 21 -7 -6 -2 16518.5 974.615 9 -7 6 -2 17884.1 2425.35 5 -7 6 -3 471.213 341.685 5 7 6 3 240.230 249.839 13 -7 -6 -3 356.603 197.444 9 -7 6 -3 302.134 276.168 2 -7 6 -4 10109.6 1509.76 2 7 6 4 9373.82 1185.12 13 -7 -6 -4 8708.96 842.090 9 7 6 5 1504.76 562.707 13 -7 -6 -5 2074.89 449.926 9 7 6 6 3990.07 790.751 13 -7 -6 -6 5423.93 776.875 9 7 6 7 967.851 505.007 13 -7 -6 -7 1904.69 514.759 9 -7 6 -8 601.954 334.304 7 7 6 8 453.147 282.598 13 -7 -6 -8-92.0592 283.963 9 -7 6 -9 11189.2 1006.04 7 7 6 9 7644.23 990.849 13 -7 -6 -9 8926.44 1039.30 9 -7 6 -10 16738.1 1205.47 19 -7 -6 -10 14703.3 1272.91 9 -7 6 -11 14805.8 1078.66 19 -7 -6 -11 15144.7 1234.68 9 -7 6 -12 33281.0 1479.00 19 -7 -6 -12 32490.9 1650.64 9 -7 6 -13 7786.38 686.037 19 -7 -6 -13 8931.75 783.084 9 -7 6 -14 24321.5 1041.82 19 -7 -6 -14 24331.7 1126.00 9 -7 6 -15 7705.44 512.196 19 -7 -6 -15 8260.95 559.759 9 -7 -6 -16 18137.5 642.426 9 7 -7 -15 23098.9 740.871 14 7 -7 -14 4611.43 285.536 11 7 -7 -14 5317.81 441.061 14 7 -7 -13 294.411 189.971 14 7 -7 -13 228.030 152.104 10 7 -7 -12 3628.42 478.751 14 7 7 -12 2741.61 498.039 21 7 -7 -12 3702.41 399.154 10 7 7 -11 4697.18 601.637 21 7 -7 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639.678 21 -7 -7 -3 2087.55 423.329 9 7 7 4 19150.1 1662.03 13 -7 -7 -4 17548.4 1164.54 9 -7 -7 -5 3589.85 586.103 9 7 7 5 4029.88 843.773 13 7 7 6 11066.7 1341.20 13 -7 -7 -6 17322.8 1307.95 9 7 7 7 986.112 523.608 13 -7 -7 -7 1997.31 528.863 9 -7 7 -8 2722.62 666.621 19 -7 -7 -8 1496.33 457.135 9 7 7 9 6161.57 823.690 13 -7 -7 -9 7386.33 941.985 9 -7 7 -10 11699.6 1005.45 19 -7 -7 -10 10037.7 995.954 9 -7 7 -11 5999.39 659.843 19 -7 -7 -11 5707.69 739.984 9 -7 7 -12 4156.77 516.612 19 -7 -7 -12 4391.73 579.867 9 -7 7 -13 43962.0 1420.00 19 -7 -7 -13 46018.3 1550.43 9 -7 7 -14 734.820 194.998 19 -7 -7 -14 437.475 181.987 9 -7 -7 -15 1970.70 222.333 9 7 -8 -13 1068.42 172.967 14 7 -8 -13 860.481 116.449 11 7 8 -12 2395.28 351.879 21 7 -8 -12 2221.11 288.742 14 7 -8 -11 13115.9 748.341 14 7 8 -11 13051.4 845.340 21 7 8 -10 3569.91 509.598 21 7 -8 -9 8216.60 583.214 10 7 8 -9 8832.16 827.655 21 7 8 -9 8249.43 642.575 20 7 8 -8 7305.89 590.811 13 7 8 -8 9487.61 887.873 21 7 8 -8 8876.40 717.499 20 7 -8 -8 7606.35 588.553 10 7 8 -7 498.124 196.768 13 7 8 -7 587.238 218.476 20 7 8 -7 580.617 344.270 21 7 -8 -7 762.501 283.226 10 7 8 -6 3222.25 453.218 13 7 8 -6 3482.33 643.178 21 7 8 -6 3734.65 514.097 20 7 8 -5 4756.00 554.635 13 7 8 -5 5243.24 577.034 20 7 8 -5 5496.43 774.874 21 7 8 -4 65.9942 146.687 13 7 8 -4 300.525 181.755 20 7 8 -4-42.0327 244.378 21 7 8 -3 50073.4 1908.61 13 7 8 -3 51311.2 2294.97 21 7 8 -2 2761.53 640.869 21 7 8 -2 2289.22 463.076 13 7 8 -1 711.996 408.801 21 7 8 -1 891.338 348.500 13 7 8 0 6100.73 817.193 13 7 8 0 6080.51 886.169 21 7 8 1 39449.9 2022.45 13 7 8 1 41737.5 2207.68 21 7 8 2 3299.45 692.863 13 7 8 2 2882.68 690.927 21 7 8 3 12364.9 1259.47 13 7 8 3 9693.31 1124.54 21 -7 8 -3 9063.32 1094.95 19 7 8 4 1027.38 436.432 13 7 8 4 1122.02 524.970 21 -7 -8 -4 1182.96 343.862 9 -7 8 -4 1039.61 560.007 19 7 8 5-194.629 324.420 13 -7 8 -5 494.040 421.398 19 -7 -8 -5 385.472 258.102 9 -7 8 -6 9159.33 1058.95 19 -7 -8 -6 6767.36 768.583 9 7 8 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491.054 21 7 9 -1 454.633 255.982 13 7 9 -1 582.902 408.102 21 7 9 0 5185.14 704.786 13 7 9 0 6592.12 945.329 21 7 9 1 317.279 283.360 13 7 9 1 759.101 500.131 21 7 9 2 5558.27 804.340 13 7 9 2 5441.38 920.903 21 7 9 3 838.597 498.518 21 7 9 3 642.914 369.729 13 7 9 4 2213.90 601.100 21 -7 9 -4 1017.85 339.614 19 7 9 4 2395.32 572.955 13 7 9 5 372.306 413.151 13 -7 9 -5 338.914 319.691 19 7 9 6-205.354 283.812 13 -7 9 -6-335.954 274.041 19 -7 9 -7 3600.78 546.838 19 7 9 7 2837.47 555.847 13 -7 -9 -7 2755.11 382.567 9 7 9 8 8636.01 781.325 13 -7 -9 -8 10882.6 720.269 9 -7 9 -9 6341.10 582.296 19 -7 -9 -9 4836.08 459.834 9 -7 9 -10 5803.06 478.965 19 -7 -9 -10 5032.97 408.389 9 7 10 -7 1717.69 284.778 21 7 10 -6 2469.13 385.508 21 -7 10 5 4862.89 388.803 21 7 10 -5 10013.1 805.225 21 7 10 -4 2263.94 265.487 13 -7 10 4 82.1702 75.4771 21 7 10 -3 348.684 158.313 13 7 10 -3 410.451 321.377 21 7 10 -2 464.365 353.740 21 7 10 -2-62.9602 154.354 13 7 10 -1 15.7560 152.723 13 7 10 -1 662.677 409.306 21 7 10 0 200.386 418.828 21 7 10 0 256.037 201.351 13 7 10 1 888.407 293.511 13 7 10 1-82.5508 370.915 21 7 10 2 4698.26 607.826 13 7 10 2 6359.22 794.095 21 7 10 3 8218.93 816.414 13 7 10 3 10702.1 919.010 21 7 10 4 2537.94 476.905 13 7 10 5 1632.11 371.116 13 7 10 6 2047.13 365.579 13 8 0 -20 37671.3 672.224 18 8 0 -19-97.6169 116.861 22 8 0 -19 5.68724 95.6033 18 8 0 -18 21098.8 890.639 22 8 0 -18 24334.2 835.809 18 8 0 -17 217.530 159.484 22 8 0 -17-27.0705 183.403 18 8 0 -16 748.093 214.325 18 8 0 -16 576.780 256.058 22 8 0 -15-34.8212 247.536 22 8 0 -14 52552.0 1979.91 22 8 0 -13 168.104 209.059 22 8 0 -12 165993. 3780.76 22 -8 0 11 130.486 243.573 5 -8 0 10 36037.7 3070.53 5 -8 0 9 420.324 354.069 5 -8 0 8 352015. 10092.0 5 -8 0 7-123.520 238.444 5 -8 0 6 3492.99 989.071 5 -8 0 5-117.043 337.022 5 -8 0 4 58280.5 4150.98 5 -8 0 3 163.856 411.774 5 -8 0 2 20129.0 2334.58 5 8 0 -2 20614.5 1960.28 3 -8 0 1 186.367 351.475 5 8 0 -1-90.8948 164.936 3 -8 0 0 100165. 4666.39 5 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263.361 13 10 8 -3 703.169 423.737 21 10 8 -3 521.836 234.642 20 10 8 -2-2.61047 200.582 13 10 8 -2 349.260 465.431 21 10 8 -1 9624.23 959.789 13 10 8 -1 10473.8 1289.99 21 10 8 -1 7761.94 700.948 17 10 8 0 3310.84 613.741 13 10 8 0 3593.24 844.560 21 10 8 1 23.9801 251.901 13 10 8 2 493.770 347.658 13 10 8 3 3748.24 765.198 13 -10 8 -3 3280.24 552.165 19 10 8 4 1193.55 506.116 13 -10 8 -4 2683.32 565.346 19 10 8 5 4143.57 727.801 13 -10 8 -5 3751.37 618.604 19 -10 -8 -5 3124.76 468.603 9 10 8 6 1408.87 425.008 13 -10 8 -6 2293.26 473.902 19 -10 -8 -6 1344.80 346.693 9 10 8 7 545.506 259.255 13 -10 8 -7 414.521 333.781 19 -10 -8 -7 669.718 289.871 9 -10 8 -8 187.052 235.618 19 -10 -8 -8 43.4355 194.847 9 -10 8 -9 9636.33 681.495 19 -10 -8 -9 8366.51 644.652 9 -10 8 -10-55.3394 135.047 19 10 8 10-47.8409 117.413 17 10 9 -7 3152.26 399.004 21 10 9 -6 3681.41 487.484 21 10 9 -5 4006.16 414.880 13 10 9 -5 4311.63 584.548 21 10 9 -5 3559.93 346.580 20 10 9 -4 974.142 247.472 13 10 9 -4 1382.45 420.771 21 10 9 -4 826.429 200.833 20 10 9 -3 16961.2 960.136 13 10 9 -3 19346.5 1304.88 21 10 9 -3 16532.5 845.753 20 10 9 -2 104.008 177.083 13 10 9 -2 421.980 409.870 21 10 9 -2-225.989 149.255 20 10 9 -1 122.882 197.263 13 10 9 -1 497.892 207.439 20 10 9 0-55.7647 222.378 13 10 9 0 187.128 166.993 20 10 9 1 14685.7 1108.45 13 10 9 1 11489.7 772.259 17 10 9 2 2759.68 567.640 13 10 9 2 2588.73 428.338 17 10 9 3 9446.83 918.985 13 10 9 3 9462.19 853.221 17 10 9 4 1309.59 418.277 13 10 9 4 1108.93 367.237 17 10 9 5 2265.20 449.777 13 10 9 5 2448.64 484.144 17 10 9 6 1436.40 315.471 13 10 9 6 2376.14 419.203 17 10 9 7 8484.30 641.780 17 11 0 -18 5816.98 281.613 18 11 0 -17-26.2284 105.162 22 11 0 -17 27.5690 101.197 18 11 0 -16 40556.5 1251.67 22 11 0 -16 47589.9 1203.94 18 11 0 -15 9.35573 183.868 22 11 0 -14 11369.9 844.032 22 11 0 -13-150.513 240.178 22 11 0 -12 18592.4 1286.08 22 11 0 -11 15.8818 152.983 16 11 0 -10 2789.26 499.344 12 11 0 -10 3022.37 486.076 16 11 0 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31775.7 1631.16 13 12 5 -6 32337.8 1870.25 21 12 5 -6 29385.6 1396.67 20 12 5 -5 748.349 332.721 13 12 5 -5 903.053 419.705 21 12 5 -4 804.588 324.027 13 12 5 -4 1230.90 506.106 21 12 5 -4 726.496 226.973 17 12 5 -3 3641.38 653.263 13 12 5 -3 3429.23 497.223 17 12 5 -2 2735.86 558.872 13 12 5 -2 2734.91 477.939 17 12 5 -1 14449.3 1244.51 13 12 5 -1 13569.1 1161.78 17 12 5 0 14510.2 1286.75 13 12 5 0 13658.0 1285.04 17 12 5 1 525.316 380.139 13 12 5 1 937.169 383.935 17 12 5 2 1341.78 477.478 13 12 5 2 868.041 462.496 17 12 5 3 15003.8 1348.36 13 -12 -5 -3 31595.8 1612.71 9 12 5 4 8845.96 1040.20 13 -12 -5 -4 18542.3 1297.30 9 -12 5 -5 1009.12 444.954 7 -12 -5 -5 669.472 313.055 9 -12 5 -6 219.122 340.161 7 -12 -5 -6-96.8078 227.775 9 -12 5 -7 2010.57 498.244 7 -12 -5 -7 1028.68 349.366 9 12 5 7 1618.45 564.865 17 -12 5 -8 961.984 350.084 7 -12 -5 -8 526.979 334.521 9 12 5 8 346.772 318.079 17 -12 5 -9 1463.24 398.439 7 -12 -5 -9 945.109 361.065 9 12 5 9 521.027 288.557 17 -12 5 -10 425.907 261.635 7 -12 -5 -10 123.959 241.683 9 12 5 10-12.1466 171.682 17 -12 5 -11 8049.86 696.166 7 -12 -5 -11 8053.72 720.561 9 -12 5 -12 3159.42 375.282 19 -12 5 -13 8181.58 476.762 19 12 -6 -13 11930.1 404.368 10 12 -6 -12 12889.3 600.611 14 12 -6 -12 13935.3 531.210 10 12 6 -11 1855.91 227.671 12 12 -6 -11 2620.67 289.189 10 12 6 -10 177.371 148.870 12 12 6 -10-50.9375 190.454 20 12 -6 -10 492.050 191.470 10 12 6 -9 25712.6 1138.23 12 12 6 -9 24095.6 1159.04 20 12 -6 -9 27899.7 1074.52 10 12 6 -8 22825.4 1347.41 21 12 6 -8 18591.3 1066.70 20 12 -6 -8 21298.4 1013.14 10 12 6 -7 5625.69 645.268 13 12 6 -7 6380.84 771.063 21 12 6 -7 5933.83 628.215 20 12 6 -6 1100.80 346.644 13 12 6 -6 813.873 389.713 21 12 6 -6 1141.34 344.719 20 12 6 -5 4784.69 637.857 13 12 6 -5 4029.94 655.807 21 12 6 -5 4358.13 539.672 20 12 6 -4 2243.77 461.376 13 12 6 -4 1936.69 533.783 21 12 6 -3 11978.6 1106.18 13 12 6 -3 8979.27 736.700 17 12 6 -2 331.398 261.676 13 12 6 -2 129.653 171.161 17 12 6 -1 12340.3 1156.82 13 12 6 -1 10453.4 969.517 17 12 6 0 1383.36 505.055 13 12 6 0 1030.90 353.644 17 12 6 1 12118.0 1261.72 13 12 6 1 13397.3 1305.98 17 12 6 2 117.921 363.180 13 12 6 2 165.120 359.793 17 12 6 3 12240.9 1324.44 13 12 6 4 1134.41 416.808 13 12 6 5 2500.69 650.342 13 -12 -6 -5 2836.07 560.807 9 -12 -6 -6 1608.44 424.998 9 12 6 6 1911.50 604.326 17 -12 6 -7 4543.81 581.540 7 -12 -6 -7 2171.07 485.767 9 12 6 7 3570.97 719.365 17 -12 6 -8 312.659 247.990 7 -12 -6 -8 105.445 286.066 9 12 6 8-288.334 329.371 17 -12 6 -9 2188.24 371.635 7 -12 -6 -9 1895.26 430.292 9 12 6 9 1917.11 416.643 17 -12 6 -10 2764.04 414.569 19 -12 -6 -10 2123.71 381.843 9 12 6 10 1559.41 311.238 17 -12 6 -11 220.620 179.943 19 12 6 11 44.9413 106.974 17 -12 6 -12 1165.24 195.521 19 12 -7 -11 12213.6 513.691 14 12 7 -10 327.378 113.562 12 12 -7 -10 114.421 110.133 10 12 7 -9 10129.1 602.067 12 12 7 -9 11912.5 693.643 20 12 -7 -9 11310.5 512.478 10 12 7 -8 28.5753 138.466 20 12 -7 -8 365.468 174.551 10 12 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3516.94 387.976 12 12 8 -7 3596.04 363.922 20 12 8 -6 3960.96 550.578 21 12 8 -6 3092.42 368.975 20 12 8 -5 7093.92 614.885 13 12 8 -5 6198.11 660.741 21 12 8 -5 6536.35 545.376 20 12 8 -4 1039.57 309.485 13 12 8 -4 910.118 249.624 20 12 8 -3 4336.74 591.932 13 12 8 -3 4341.88 483.247 20 12 8 -2 1862.58 421.846 13 12 8 -2 2000.16 350.643 20 12 8 -1 316.123 320.154 13 12 8 0 3066.01 627.269 13 12 8 0 2264.62 388.278 17 12 8 1 5476.74 816.970 13 12 8 1 4200.48 528.359 17 12 8 2 463.825 421.670 13 12 8 2 419.257 267.503 17 12 8 3 10807.7 1038.86 13 12 8 3 9900.01 914.829 17 12 8 4 61.1041 282.618 13 -12 8 -4 41.1608 179.950 19 12 8 4 259.538 275.204 17 12 8 5 1864.30 383.663 13 -12 8 -5 1654.57 321.284 19 12 8 5 2799.36 534.433 17 -12 8 -6 1281.45 285.401 19 12 8 6 872.676 317.505 17 12 8 7 7691.81 641.372 17 12 9 -2 1880.89 340.761 13 12 9 -1 4366.37 554.362 13 12 9 0 370.679 293.746 13 13 0 -16 47.1338 80.1379 22 13 0 -16 144.459 80.0583 18 13 0 -15-193.857 154.584 22 13 0 -15 30.2966 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5339.95 821.493 17 16 4 4 3357.36 654.139 17 -16 4 -5-325.530 342.027 7 16 4 5 157.236 348.035 17 -16 4 -6 369.961 275.844 7 16 4 6 215.345 275.698 17 -16 4 -7-46.4289 193.551 7 16 4 7 214.466 205.365 17 -16 4 -8 5247.71 506.914 7 16 4 8 3383.08 370.429 17 -16 4 -9 874.589 211.363 7 16 5 -8 3675.90 353.142 12 16 5 -7 162.255 154.317 12 16 5 -7 218.391 127.532 20 16 -5 -7 11.3175 104.295 10 16 5 -6 5184.47 560.025 12 16 5 -6 3663.45 389.391 20 16 5 -5 634.085 314.320 12 16 5 -5 483.228 218.352 20 16 5 -4 733.236 354.570 12 16 5 -4 871.388 245.587 20 16 5 -3 2768.54 623.779 12 16 5 -3 2879.43 405.253 20 16 5 -3 2722.04 344.986 17 16 5 -2 2112.93 553.360 12 16 5 -2 2836.37 395.941 20 16 5 -2 2919.40 401.466 17 16 5 -1 1417.40 484.281 12 16 5 -1 763.463 260.882 20 16 5 -1 1135.72 315.192 17 16 5 0 2462.84 512.478 12 16 5 0 3341.17 533.137 17 16 5 1 5435.45 712.214 17 16 5 2 318.407 279.566 17 16 5 3-98.5652 295.455 17 -16 5 -4 544.648 276.330 7 16 5 4 686.463 378.120 17 -16 5 -5 1015.07 274.018 7 16 5 5 2084.29 511.689 17 16 5 6 1255.16 337.855 17 16 5 7 2458.72 352.309 17 16 6 -5 3110.81 429.057 12 16 6 -4 9014.33 739.912 12 16 6 -4 6706.32 508.231 20 16 6 -3 2103.78 452.354 12 16 6 -3 2104.34 328.075 20 16 6 -2 972.382 341.991 12 16 6 -2 1098.68 276.035 20 16 6 -1 372.896 208.235 20 16 6 -1 212.757 148.424 17 16 6 0 36.3834 195.910 20 16 6 0-171.541 179.436 17 16 6 1 315.714 190.868 20 16 6 1 638.356 232.037 17 16 6 2 109.665 255.250 17 16 6 3 5000.17 621.143 17 16 6 4 1664.61 405.038 17 17 0 -10 542.067 143.284 22 17 0 -9 43.9908 163.427 22 17 0 -9 65.9183 132.727 16 17 0 -8 33658.2 1177.37 16 17 0 -7 244.965 254.680 16 17 0 -6 1953.22 368.852 17 17 0 -6 2071.01 416.904 16 17 0 -5 213.343 188.735 17 17 0 -5 130.988 302.468 16 17 0 -4 55405.7 2111.30 17 17 0 -4 63479.4 2348.13 16 17 0 -3 245.711 248.220 17 17 0 -3 253.879 389.544 16 17 0 -2 197.952 245.825 17 17 0 -2 476.087 384.857 16 17 0 -1 262.468 331.749 17 17 0 -1 204.849 342.674 16 -17 0 0 9825.57 961.739 6 17 0 0 10310.4 1138.53 17 17 0 0 7678.60 858.438 16 -17 0 -1 32.2697 241.718 6 17 0 1 20.9286 385.427 17 17 0 1 778.756 418.151 16 -17 0 -2 4199.04 777.129 6 17 0 2 3683.46 727.508 17 -17 0 -3 456.665 405.604 6 17 0 3 213.952 434.860 17 -17 0 -4 1888.78 536.179 6 17 0 4 1466.44 540.834 17 -17 0 -5 233.894 271.804 6 17 0 5-201.937 306.366 17 -17 0 -6 49398.8 1935.38 6 17 0 6 43382.9 1732.68 17 -17 0 -7 116.442 174.220 7 -17 0 -7-243.248 194.433 6 -17 0 -8 893.160 255.409 7 -17 0 -9 105.155 138.005 7 17 -1 -10 10308.9 525.558 22 17 1 -10 8830.26 416.255 16 17 1 -9 5121.12 370.288 22 17 -1 -9 6039.74 484.763 22 17 1 -9 5532.09 417.937 16 17 1 -8 6818.88 493.333 22 17 -1 -8 7086.45 552.770 16 17 1 -8 8558.46 591.931 16 17 -1 -7 319.524 202.170 16 17 1 -7-87.7628 224.424 16 17 -1 -6 60657.7 1943.33 16 17 1 -6 66993.9 2023.85 16 17 -1 -5 10887.6 919.156 17 17 1 -5 10502.2 813.256 17 17 -1 -5 13543.4 991.731 16 17 1 -5 13592.8 1017.50 16 17 -1 -4 1728.49 459.584 17 17 1 -4 2566.74 476.534 17 17 -1 -4 2521.99 521.078 16 17 1 -4 3025.34 644.463 16 17 -1 -3 1994.68 550.359 17 17 1 -3 1890.91 443.973 17 17 -1 -3 1661.02 550.891 16 17 1 -3 2633.56 650.780 16 17 -1 -2 54967.5 2509.94 17 17 1 -2 52961.4 2170.81 17 17 1 -2 47867.6 2268.03 16 17 -1 -1 1352.51 500.980 17 17 1 -1 1096.37 399.206 17 17 -1 -1 919.247 413.450 16 17 1 -1 1100.08 530.792 16 -17 1 0 11299.9 1076.00 6 17 -1 0 13143.2 1357.02 17 17 1 0 11762.4 1148.93 17 17 -1 0 9854.95 905.742 16 17 1 0 10787.6 1091.66 16 -17 1 -1 391.235 282.560 6 -17 -1 -1 410.535 274.585 6 17 -1 1 211.531 432.951 17 17 1 1 284.505 362.561 17 17 1 1 780.552 450.479 16 -17 1 -2 4200.76 752.478 6 -17 -1 -2 3909.48 692.830 6 17 -1 2 4671.67 887.305 17 17 1 2 3881.73 724.902 17 -17 1 -3 9542.10 1062.57 6 -17 -1 -3 7110.03 913.830 6 17 -1 3 8580.21 1098.73 17 17 1 3 7323.13 990.557 17 -17 1 -4 70233.5 2641.13 6 -17 -1 -4 71095.9 2756.70 6 17 -1 4 68590.0 2722.06 17 17 1 4 61693.0 2574.64 17 -17 1 -5 2291.66 475.288 6 -17 -1 -5 2510.23 514.437 6 17 -1 5 2062.45 454.977 17 17 1 5 2576.50 518.673 17 -17 1 -6 2976.46 482.616 6 -17 -1 -6 2856.40 510.159 6 17 1 6 3215.17 527.053 17 -17 -1 -7 203.981 180.258 7 -17 1 -7-28.6009 192.645 7 -17 1 -7-54.8239 137.010 6 -17 -1 -7 144.517 189.123 6 17 1 7 345.873 215.549 17 -17 1 -8 42906.7 1461.34 7 -17 -1 -8-160.928 103.903 7 -17 1 -9 1425.10 252.899 7 17 -2 -10 5815.04 377.359 22 17 -2 -9 2295.58 301.960 22 17 2 -9 2300.33 257.938 16 17 2 -8 14200.7 716.718 16 17 2 -7 4637.20 479.992 16 17 2 -6 459.671 172.075 17 17 2 -6 1786.89 366.833 16 17 2 -5 22416.1 1058.27 17 17 -2 -5 24370.7 1268.71 16 17 2 -4 13596.5 899.222 17 17 -2 -4 13097.3 987.990 16 17 2 -3 1735.76 518.031 12 17 2 -3 2819.24 452.496 17 17 -2 -3 2499.13 538.428 16 17 -2 -2 4029.64 783.102 17 17 2 -2 3675.30 580.315 17 17 -2 -2 2294.78 538.893 16 -17 2 1 6706.34 780.067 6 17 -2 -1 9783.91 1188.02 17 17 2 -1 8984.63 924.412 17 17 -2 -1 6588.91 751.076 16 -17 2 0 14516.6 1248.71 6 17 -2 0 17637.9 1624.07 17 17 2 0 15911.7 1264.81 17 -17 2 -1 1310.70 455.617 6 -17 -2 -1 1185.23 371.413 6 17 -2 1 1608.60 602.033 17 17 2 1 1240.29 463.707 17 -17 2 -2 27645.1 1799.40 6 -17 -2 -2 21665.7 1421.18 6 17 -2 2 28239.4 1994.71 17 17 2 2 22956.2 1609.44 17 17 2 2 22314.6 1293.51 16 -17 2 -3 11627.3 1123.56 6 -17 -2 -3 9472.53 1001.90 6 17 -2 3 11752.0 1218.89 17 17 2 3 9849.84 1049.64 17 -17 2 -4 15424.0 1193.83 6 -17 -2 -4 14452.7 1206.56 6 17 -2 4 13021.2 1120.56 17 17 2 4 13449.7 1208.68 17 -17 2 -5 1529.77 375.693 6 -17 -2 -5 2281.58 484.605 6 17 2 5 1360.81 420.292 17 -17 2 -6 36642.8 1486.71 6 -17 -2 -6 40969.7 1732.33 6 17 2 6 35949.0 1566.03 17 -17 2 -7 22517.6 1154.08 7 17 2 7 21110.1 993.690 17 -17 2 -8 369.987 213.563 7 -17 2 -9 1837.97 276.598 7 17 -3 -9 4057.35 336.222 22 17 -3 -8 7397.53 508.415 22 17 3 -8 8006.48 479.666 16 17 3 -7 1709.77 300.865 16 17 3 -6 13139.3 929.709 12 17 3 -6 16025.7 907.562 16 17 3 -5 757.703 333.056 12 17 3 -5 145.491 134.505 17 17 3 -4 5334.68 729.218 12 17 3 -4 4916.02 494.858 17 17 3 -3 1277.88 451.907 12 17 3 -3 1169.30 326.184 17 17 3 -2 4818.67 701.055 12 17 3 -2 8100.25 747.693 17 17 3 -1 1575.08 446.801 12 17 3 -1 1486.58 370.937 17 17 3 0 42483.0 1925.86 17 17 3 1 0.35351 287.759 17 17 3 2 10521.6 1068.12 17 -17 3 -3 2194.95 505.980 6 17 3 3 2320.99 598.331 17 -17 3 -4 28763.5 1487.97 6 17 3 4 30058.4 1686.37 17 -17 3 -5 3795.17 547.629 7 17 3 5 4550.44 649.110 17 -17 3 -6 3547.82 487.939 7 17 3 6 3327.00 491.816 17 -17 3 -7 13393.4 833.848 7 17 3 7 10922.2 684.948 17 -17 3 -8 4965.73 453.175 7 17 4 -7 436.805 177.420 16 17 -4 -6 1603.52 274.090 22 17 4 -6 2155.92 359.601 12 17 4 -5 8721.56 758.922 12 17 4 -4 10533.8 905.446 12 17 4 -4-111.858 74.1890 17 17 4 -3 3947.66 605.863 12 17 4 -3 5863.72 512.024 17 17 4 -2 7355.51 798.549 12 17 4 -2 12342.3 823.603 17 17 4 -1 4292.65 607.202 12 17 4 -1 6629.52 663.148 17 17 4 0 35870.4 1620.21 17 17 4 1 19901.9 1304.33 17 17 4 2 19353.8 1343.96 17 -17 4 -3 12722.0 916.702 7 17 4 3 12163.5 1064.07 17 -17 4 -4 7644.18 694.825 7 17 4 4 7559.04 846.190 17 -17 4 -5 5536.61 538.467 7 17 4 5 6808.27 726.761 17 -17 4 -6 10360.7 659.108 7 17 4 6 10181.7 728.865 17 17 5 -4 1297.41 314.941 12 17 5 -3-107.789 271.208 12 17 5 -2 7831.00 675.056 12 17 5 -1 13137.9 766.825 17 17 5 0 433.719 214.369 17 17 5 1 796.158 309.227 17 17 5 2 11060.5 909.211 17 17 5 3 21475.2 1263.50 17 17 5 4 1048.93 327.367 17 18 0 -7 63.1205 141.674 16 18 0 -6 21977.8 997.172 16 18 0 -5 298.789 284.175 16 18 0 -4 3023.85 487.210 17 18 0 -4 2985.79 498.262 16 18 0 -3-105.710 239.519 17 18 0 -3 561.801 389.740 16 18 0 -2 133.555 277.163 17 18 0 -2 296.835 326.014 16 18 0 -1-161.007 318.681 17 18 0 -1 251.489 392.159 16 18 0 0 1795.59 565.412 17 18 0 0 1206.45 344.796 16 18 0 1 233.165 378.251 17 18 0 2 30979.2 1887.02 17 18 0 3 311.373 314.228 17 18 0 4 1183.51 442.189 17 18 0 5 426.008 260.324 17 -18 0 -6 7833.62 608.939 7 -18 0 -7 123.315 137.914 7 18 -1 -8 500.312 178.187 22 18 1 -8 346.548 151.163 16 18 1 -7 4502.07 418.129 16 18 -1 -6 165.768 196.979 16 18 1 -6 21.3178 192.908 16 18 1 -5 1992.92 334.316 17 18 -1 -5 2077.50 377.887 16 18 1 -5 1981.57 408.059 16 18 1 -4 396.054 210.443 17 18 -1 -4 660.376 317.320 16 18 1 -4 379.193 292.140 16 18 1 -3 55.0900 204.107 17 18 -1 -3 71.2013 260.799 16 18 1 -3 569.011 382.559 16 18 -1 -2 3938.27 666.971 17 18 1 -2 3833.23 570.149 17 18 -1 -2 2395.62 473.409 16 18 1 -2 2749.87 577.091 16 18 -1 -1 804.199 446.608 17 18 1 -1 769.404 373.472 17 18 -1 -1 433.474 327.103 16 18 1 -1 379.771 406.873 16 18 -1 0 292.285 354.032 17 18 1 0 160.028 330.759 17 18 -1 0 176.180 258.845 16 18 1 0 138.581 335.031 16 18 1 1 5096.12 789.890 17 18 -1 1 4839.51 803.869 17 18 -1 2 1381.42 534.505 17 18 1 2 848.737 442.829 17 18 -1 3 8898.56 985.927 17 18 1 3 8618.71 929.840 17 18 -1 4 528.347 274.812 17 18 1 4 482.543 357.001 17 18 1 5 2117.80 434.912 17 -18 1 -6 5272.76 534.346 7 -18 1 -7 988.599 242.647 7 18 -2 -7 578.651 188.909 22 18 2 -7 848.345 199.478 16 18 2 -6 1344.75 282.690 16 18 2 -5 1240.59 234.842 17 18 2 -5 1490.79 348.369 16 18 2 -4 1312.86 284.667 17 18 2 -4 1519.10 416.776 16 18 2 -3 4181.63 492.277 17 18 2 -3 4725.40 646.987 16 18 2 -2 2103.74 407.799 17 18 2 -2 2751.46 590.847 16 18 2 -1 4901.26 628.315 17 18 2 -1 3535.91 599.106 16 18 2 0 1511.77 405.897 17 18 2 0 1735.49 436.377 16 18 2 1 2469.14 535.837 17 18 2 1 2018.75 386.879 16 18 2 2 634.881 321.323 17 18 2 3 209.095 367.109 17 18 2 4 128.424 304.744 17 -18 2 -5 3096.26 445.744 7 18 2 5 4173.83 550.408 17 -18 2 -6 920.717 272.075 7 18 3 -6 8566.59 540.895 16 18 3 -5 673.686 229.155 16 18 3 -4 136.439 230.045 16 18 3 -3 5044.02 484.209 17 18 3 -3 7260.24 710.798 16 18 3 -2 8369.13 688.968 17 18 3 -2 7813.25 834.701 16 18 3 -1 1316.94 348.697 17 18 3 -1 1495.18 518.395 16 18 3 0 456.396 284.965 17 18 3 0 233.906 366.721 16 18 3 1 752.998 369.219 17 18 3 1 330.916 250.769 16 18 3 2 342.807 293.324 17 -18 3 -3 4268.74 534.686 7 18 3 3 4612.55 655.458 17 -18 3 -4 434.585 260.477 7 18 3 4 251.481 269.149 17 -18 3 -5 5550.90 511.742 7 18 3 5 6591.49 598.957 17 18 4 -3 1031.96 363.422 16 18 4 -2 100.487 326.340 16 18 4 -1 717.118 237.391 17 18 4 0 450.941 245.552 17 18 4 1 1050.58 331.514 17 18 4 2 3112.42 517.904 17 18 4 3 760.471 295.641 17 19 0 -4 125.778 190.901 16 19 0 -3-161.573 193.423 16 19 0 -1 115.311 233.769 17 19 0 0 35110.4 1669.71 17 19 0 1 110.299 263.005 17 19 0 2 19841.5 1215.96 17 19 0 3-221.910 231.502 17 19 1 -4 5893.70 493.254 16 19 1 -3 1655.55 300.170 17 19 1 -3 1819.65 334.004 16 19 1 -2 16740.2 997.560 17 19 1 -1 2298.56 452.273 17 19 1 0 2189.21 472.805 17 19 1 1 3825.82 587.771 17 19 1 2 34638.0 1611.73 17 19 1 3 1516.73 389.165 17 19 2 -1 1139.24 323.204 17 19 2 0 14079.6 985.283 17 19 2 1 7874.88 778.903 17 19 2 2 4978.87 625.830 17 0 0 0 0.00 0.00 0 TITL N-MePyCl4Q-dija-100K in P2(1)/c REM P2(1)/c (#14 in standard setting) CELL 1.54184 15.480685 9.137649 17.352419 90.0000 91.2173 90.0000 ZERR 11.00 0.000523 0.000404 0.000471 0.0000 0.0029 0.0000 LATT 1 SYMM -x, y+1/2,-z+1/2 SFAC C H N O UNIT 121.00 110.00 11.00 11.00 TREF HKLF 4 END ; loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _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_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol I1 0.34853(3) 0.77558(6) 0.84926(2) 0.02629(16) Uani d . 1 . . I I2 1.12623(3) 1.22696(7) 1.14409(3) 0.03220(17) Uani d . 1 . . I Br1 0.55375(5) 0.86499(10) 0.92886(4) 0.0270(2) Uani d . 1 . . Br Br2 0.68366(6) 1.09724(11) 0.83062(4) 0.0317(2) Uani d . 1 . . Br Br3 0.93027(5) 1.08148(10) 1.07671(4) 0.0273(2) Uani d . 1 . . Br Br4 0.80643(5) 0.84026(10) 1.17262(4) 0.0268(2) Uani d . 1 . . Br O1 0.6477(4) 0.7729(8) 1.0746(3) 0.0355(14) Uani d . 1 . . O O2 0.8317(4) 1.1818(8) 0.9358(3) 0.0347(13) Uani d . 1 . . O C1 0.6907(5) 0.8640(9) 1.0429(4) 0.0261(16) Uani d . 1 . . C C2 0.6625(5) 0.9293(9) 0.9674(4) 0.0229(14) Uani d . 1 . . C C3 0.7122(5) 1.0212(9) 0.9290(4) 0.0262(15) Uani d . 1 . . C C4 0.7940(5) 1.0808(10) 0.9644(4) 0.0280(16) Uani d . 1 . . C C5 0.8231(5) 1.0107(9) 1.0375(4) 0.0256(15) Uani d . 1 . . C C6 0.7747(5) 0.9164(9) 1.0751(4) 0.0243(15) Uani d . 1 . . C N1 0.4204(4) 0.0537(9) 0.6898(3) 0.0292(14) Uani d . 1 . . N C7 0.4836(5) -0.0165(10) 0.6549(5) 0.0324(17) Uani d . 1 . . C H7 0.5393 -0.0137 0.6758 0.039 Uiso calc R 1 . . H C8 0.4676(6) -0.0932(11) 0.5881(5) 0.0374(19) Uani d . 1 . . C H8 0.5122 -0.1425 0.564 0.045 Uiso calc R 1 . . H C9 0.3846(7) -0.0968(13) 0.5567(5) 0.046(2) Uani d . 1 . . C H9 0.3727 -0.1487 0.5116 0.055 Uiso calc R 1 . . H C10 0.3196(6) -0.0218(15) 0.5937(5) 0.047(3) Uani d . 1 . . C H10 0.2634 -0.0227 0.5737 0.057 Uiso calc R 1 . . H C11 0.3394(6) 0.0551(12) 0.6611(5) 0.037(2) Uani d . 1 . . C H11 0.2966 0.1071 0.6861 0.045 Uiso calc R 1 . . H C12 0.4386(6) 0.1377(12) 0.7607(4) 0.037(2) Uani d . 1 . . C H12C 0.3861 0.1808 0.7784 0.056 Uiso calc R 1 . . H H12B 0.4797 0.2135 0.7502 0.056 Uiso calc R 1 . . H H12A 0.4619 0.0735 0.7997 0.056 Uiso calc R 1 . . H N2 0.0859(10) 0.5404(15) 0.8219(7) 0.094(6) Uani d . 1 . . N C13 0.1415(7) 0.5316(13) 0.8943(10) 0.066(4) Uani d . 1 . . C H13 0.1925 0.5841 0.9014 0.08 Uiso calc R 1 . . H C14 0.1097(11) 0.4396(14) 0.9478(6) 0.062(4) Uani d . 1 . . C H14 0.14 0.4279 0.9943 0.075 Uiso calc R 1 . . H C15 0.0400(11) 0.3688(14) 0.9370(10) 0.073(4) Uani d D 1 . . C H15 0.0243 0.3015 0.9744 0.087 Uiso calc R 1 . . H C16 -0.0088(11) 0.3836(17) 0.8795(12) 0.082(5) Uani d . 1 . . C H16 -0.0622 0.337 0.8794 0.098 Uiso calc R 1 . . H C17 0.0087(7) 0.452(2) 0.8266(7) 0.085(6) Uani d D 1 . . C H17 -0.029 0.45 0.7842 0.101 Uiso calc R 1 . . H C18 0.1044(10) 0.6531(17) 0.7622(8) 0.069(4) Uani d . 1 . . C H18C 0.1599 0.6964 0.773 0.103 Uiso calc R 1 . . H H18B 0.0607 0.7275 0.7629 0.103 Uiso calc R 1 . . H H18A 0.1047 0.6078 0.7123 0.103 Uiso calc R 1 . . H 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 I1 0.0212(3) 0.0352(3) 0.0224(2) -0.00010(18) 0.00054(17) -0.00291(17) I2 0.0214(3) 0.0527(4) 0.0225(2) -0.0078(2) -0.00014(18) -0.00752(19) Br1 0.0238(4) 0.0356(4) 0.0216(3) -0.0053(3) -0.0013(3) -0.0027(3) Br2 0.0328(4) 0.0434(5) 0.0186(3) -0.0066(4) -0.0031(3) 0.0051(3) Br3 0.0206(4) 0.0384(5) 0.0229(3) -0.0028(3) -0.0004(3) -0.0037(3) Br4 0.0233(4) 0.0384(5) 0.0187(3) 0.0038(3) 0.0012(3) 0.0019(3) O1 0.032(3) 0.051(4) 0.024(3) -0.016(3) -0.002(2) 0.006(2) O2 0.031(3) 0.043(3) 0.031(3) -0.009(3) -0.001(2) 0.008(3) C1 0.030(4) 0.032(4) 0.016(3) 0.000(3) 0.000(3) -0.001(3) C2 0.017(3) 0.031(4) 0.021(3) -0.004(3) -0.003(2) -0.003(3) C3 0.025(4) 0.035(4) 0.018(3) 0.002(3) -0.003(3) -0.003(3) C4 0.028(4) 0.034(4) 0.022(3) -0.005(3) 0.003(3) 0.003(3) C5 0.022(3) 0.033(4) 0.022(3) 0.005(3) -0.001(3) -0.007(3) C6 0.021(3) 0.035(4) 0.016(3) 0.004(3) -0.006(2) 0.001(3) N1 0.024(3) 0.046(4) 0.017(3) 0.003(3) 0.002(2) 0.005(3) C7 0.021(4) 0.037(4) 0.039(4) 0.000(3) 0.003(3) 0.009(3) C8 0.034(5) 0.036(5) 0.043(4) 0.007(4) 0.013(4) 0.000(4) C9 0.052(6) 0.056(6) 0.030(4) -0.005(5) 0.005(4) -0.010(4) C10 0.030(5) 0.078(8) 0.034(4) 0.004(5) -0.006(3) 0.000(5) C11 0.025(4) 0.053(6) 0.034(4) 0.008(4) 0.005(3) 0.001(4) C12 0.032(4) 0.056(6) 0.023(3) -0.010(4) 0.006(3) -0.001(4) N2 0.138(12) 0.082(8) 0.067(6) 0.071(9) 0.074(8) 0.054(6) C13 0.025(5) 0.039(6) 0.136(12) -0.006(4) 0.012(6) -0.037(7) C14 0.105(11) 0.048(6) 0.033(5) 0.015(7) -0.022(6) -0.003(4) C15 0.078(10) 0.034(6) 0.108(12) 0.008(7) 0.046(9) -0.001(7) C16 0.063(10) 0.054(8) 0.130(15) -0.013(7) 0.050(10) -0.032(9) C17 0.020(5) 0.189(19) 0.044(6) -0.005(7) 0.003(4) -0.063(9) C18 0.075(9) 0.068(9) 0.065(7) 0.004(7) 0.021(7) -0.004(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 C1 C6 122.6(7) . . ? O1 C1 C2 121.5(7) . . ? C6 C1 C2 115.9(7) . . ? C3 C2 C1 122.1(7) . . ? C3 C2 Br1 122.7(6) . . ? C1 C2 Br1 115.2(6) . . ? C2 C3 C4 121.2(7) . . ? C2 C3 Br2 124.1(6) . . ? C4 C3 Br2 114.6(6) . . ? O2 C4 C5 122.9(8) . . ? O2 C4 C3 121.5(7) . . ? C5 C4 C3 115.6(7) . . ? C6 C5 C4 122.6(7) . . ? C6 C5 Br3 123.1(6) . . ? C4 C5 Br3 114.1(6) . . ? C5 C6 C1 121.7(6) . . ? C5 C6 Br4 122.9(6) . . ? C1 C6 Br4 115.3(5) . . ? C7 N1 C11 121.9(8) . . ? C7 N1 C12 120.3(8) . . ? C11 N1 C12 117.8(8) . . ? N1 C7 C8 120.8(8) . . ? N1 C7 H7 119.6 . . ? C8 C7 H7 119.6 . . ? C7 C8 C9 119.6(8) . . ? C7 C8 H8 120.2 . . ? C9 C8 H8 120.2 . . ? C10 C9 C8 118.8(9) . . ? C10 C9 H9 120.6 . . ? C8 C9 H9 120.6 . . ? C9 C10 C11 119.3(9) . . ? C9 C10 H10 120.3 . . ? C11 C10 H10 120.3 . . ? N1 C11 C10 119.6(8) . . ? N1 C11 H11 120.2 . . ? C10 C11 H11 120.2 . . ? N1 C12 H12C 109.5 . . ? N1 C12 H12B 109.5 . . ? H12C C12 H12B 109.5 . . ? N1 C12 H12A 109.5 . . ? H12C C12 H12A 109.5 . . ? H12B C12 H12A 109.5 . . ? C17 N2 C18 126.6(15) . . ? C17 N2 C13 112.3(10) . . ? C18 N2 C13 120.0(15) . . ? C14 C13 N2 113.2(11) . . ? C14 C13 H13 123.4 . . ? N2 C13 H13 123.4 . . ? C15 C14 C13 122.5(13) . . ? C15 C14 H14 118.8 . . ? C13 C14 H14 118.8 . . ? C16 C15 C14 124.2(15) . . ? C16 C15 H15 117.9 . . ? C14 C15 H15 117.9 . . ? C17 C16 C15 123.4(16) . . ? C17 C16 H16 118.3 . . ? C15 C16 H16 118.3 . . ? C16 C17 N2 124.0(13) . . ? C16 C17 H17 118 . . ? N2 C17 H17 118 . . ? N2 C18 H18C 109.5 . . ? N2 C18 H18B 109.5 . . ? H18C C18 H18B 109.5 . . ? N2 C18 H18A 109.5 . . ? H18C C18 H18A 109.5 . . ? H18B C18 H18A 109.5 . . ? 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 Br1 C2 . 1.893(7) ? Br2 C3 . 1.887(7) ? Br3 C5 . 1.894(8) ? Br4 C6 . 1.885(7) ? O1 C1 . 1.205(10) ? O2 C4 . 1.205(11) ? C1 C6 . 1.484(11) ? C1 C2 . 1.497(10) ? C2 C3 . 1.327(11) ? C3 C4 . 1.498(11) ? C4 C5 . 1.483(10) ? C5 C6 . 1.323(12) ? N1 C7 . 1.326(11) ? N1 C11 . 1.339(11) ? N1 C12 . 1.472(11) ? C7 C8 . 1.373(14) ? C7 H7 . 0.93 ? C8 C9 . 1.385(15) ? C8 H8 . 0.93 ? C9 C10 . 1.386(15) ? C9 H9 . 0.93 ? C10 C11 . 1.394(14) ? C10 H10 . 0.93 ? C11 H11 . 0.93 ? C12 H12C . 0.96 ? C12 H12B . 0.96 ? C12 H12A . 0.96 ? N2 C17 . 1.45(2) ? N2 C18 . 1.493(17) ? N2 C13 . 1.51(2) ? C13 C14 . 1.35(2) ? C13 H13 . 0.93 ? C14 C15 . 1.27(2) ? C14 H14 . 0.93 ? C15 C16 . 1.25(2) ? C15 H15 . 0.93 ? C16 C17 . 1.15(2) ? C16 H16 . 0.93 ? C17 H17 . 0.93 ? C18 H18C . 0.96 ? C18 H18B . 0.96 ? C18 H18A . 0.96 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C1 C2 C3 -174.7(8) . . . . ? C6 C1 C2 C3 4.2(11) . . . . ? O1 C1 C2 Br1 2.7(11) . . . . ? C6 C1 C2 Br1 -178.3(5) . . . . ? C1 C2 C3 C4 -8.6(12) . . . . ? Br1 C2 C3 C4 174.2(6) . . . . ? C1 C2 C3 Br2 175.7(6) . . . . ? Br1 C2 C3 Br2 -1.5(10) . . . . ? C2 C3 C4 O2 -167.4(8) . . . . ? Br2 C3 C4 O2 8.6(11) . . . . ? C2 C3 C4 C5 10.7(11) . . . . ? Br2 C3 C4 C5 -173.2(5) . . . . ? O2 C4 C5 C6 168.9(9) . . . . ? C3 C4 C5 C6 -9.2(11) . . . . ? O2 C4 C5 Br3 -5.5(11) . . . . ? C3 C4 C5 Br3 176.4(5) . . . . ? C4 C5 C6 C1 5.6(12) . . . . ? Br3 C5 C6 C1 179.5(6) . . . . ? C4 C5 C6 Br4 -174.0(6) . . . . ? Br3 C5 C6 Br4 -0.1(10) . . . . ? O1 C1 C6 C5 176.3(8) . . . . ? C2 C1 C6 C5 -2.6(11) . . . . ? O1 C1 C6 Br4 -4.1(11) . . . . ? C2 C1 C6 Br4 177.0(5) . . . . ? C11 N1 C7 C8 -1.2(13) . . . . ? C12 N1 C7 C8 -179.0(8) . . . . ? N1 C7 C8 C9 0.3(14) . . . . ? C7 C8 C9 C10 0.3(16) . . . . ? C8 C9 C10 C11 0.1(17) . . . . ? C7 N1 C11 C10 1.5(15) . . . . ? C12 N1 C11 C10 179.4(9) . . . . ? C9 C10 C11 N1 -0.9(17) . . . . ? C17 N2 C13 C14 1.9(15) . . . . ? C18 N2 C13 C14 170.8(11) . . . . ? N2 C13 C14 C15 0.1(18) . . . . ? C13 C14 C15 C16 -5(2) . . . . ? C14 C15 C16 C17 8(3) . . . . ? C15 C16 C17 N2 -6(3) . . . . ? C18 N2 C17 C16 -167.3(16) . . . . ? C13 N2 C17 C16 1(2) . . . . ?