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The text file is also avilable here
{PCM WCCpCl4
NA 10
FL EINT4 UV1
AT 1,1:6.23997,8.17710,6.54854 B 2,1 5,1
AT 2,1:5.02283,7.71425,5.99997 B 1,1 3,1
AT 3,1:5.02283,6.32568,6.30854 B 2,1 4,1
AT 4,1:6.39426,5.93140,6.27426 B 3,1 5,1
AT 5,2:7.14854,7.13139,6.17140 B 4,1 1,1 6,2
AT 6,W :8.31425,7.13139,6.17140 B 5,2 7,1 8,1 9,1 10,1 R 1.390
AT 7,13:8.34853,9.15424,7.37139 B 6,1
AT 8,13:8.34853,5.31426,6.17140 B 6,1
AT 9,13:9.56567,7.73139,6.17140 B 6,1
AT 10,13:9.59995,6.44568,6.17140 B 6,1
}
{PCM WCCpBr2(OMe)2
NA 30
FL EINT4 UV1
AT 1,1:2.82390,2.61750,3.55568 B 2,1 5,1 13,1 14,1
AT 2,1:1.68871,3.03968,3.82775 B 1,1 3,1 15,1 16,1
AT 3,1:1.68871,4.20302,3.37743 B 2,1 4,1 17,1 18,1
AT 4,1:2.82390,4.62519,3.65888 B 3,1 5,1 19,1 20,1
AT 5,2:3.49939,3.62135,3.60259 B 4,1 1,1 6,2
AT 6,W :5.10367,3.62135,3.60259 B 5,2 7,1 8,1 9,1 10,1 M1 R 1.390
AT 7,13:5.00047,3.54629,5.63843 B 6,1
AT 8,13:5.00047,3.70579,1.57613 B 6,1
AT 9,6:6.19195,5.32882,3.53692 B 6,1 12,1 21,1 22,1
AT 10,6:6.14504,1.88573,3.67764 B 6,1 11,1 23,1 24,1
AT 11,1:7.41157,1.82005,3.67764 B 10,1 25,1 26,1 27,1
AT 12,1:7.40219,5.37573,3.53692 B 9,1 28,1 29,1 30,1
AT 13,5:3.17885,1.84603,4.27066 B 1,1
AT 14,5:2.87457,2.13076,2.55926 B 1,1
AT 15,5:1.48598,3.01297,4.91886 B 2,1
AT 16,5:0.89265,2.41428,3.37224 B 2,1
AT 17,5:1.49306,4.22952,2.28502 B 3,1
AT 18,5:0.88844,4.82674,3.82784 B 3,1
AT 19,5:2.87116,5.10048,4.66098 B 4,1
AT 20,5:3.18120,5.40482,2.95400 B 4,1
AT 21,20:6.17457,5.55525,2.98154 B 9,1
AT 22,20:6.17290,5.59828,4.07269 B 9,1
AT 23,20:6.11056,1.61506,3.14326 B 10,1
AT 24,20:6.11309,1.66374,4.23417 B 10,1
AT 25,5:7.73671,0.75983,3.72421 B 11,1
AT 26,5:7.81555,2.28041,2.75206 B 11,1
AT 27,5:7.81973,2.36095,4.55666 B 11,1
AT 28,5:7.74114,6.43184,3.49579 B 12,1
AT 29,5:7.80031,4.90532,4.45998 B 12,1
AT 30,5:7.80307,4.83414,2.65498 B 12,1
}
{PCM WCCpBr2(OEt)2
NA 36
FL EINT4 UV1
AT 1,1:2.74722,2.37998,3.49215 B 2,1 5,1 15,1 16,1
AT 2,1:1.34312,2.89237,3.84830 B 1,1 3,1 17,1 18,1
AT 3,1:1.31984,4.32373,3.28689 B 2,1 4,1 19,1 20,1
AT 4,1:2.71943,4.86880,3.60974 B 3,1 5,1 21,1 22,1
AT 5,2:3.56789,3.63416,3.54157 B 4,1 1,1 6,2
AT 6,W :5.54400,3.65680,3.52340 B 5,2 7,1 8,1 9,1 10,1 M1 R 1.390
AT 7,13:5.50782,3.58401,6.02931 B 6,1
AT 8,13:5.46207,3.73158,1.01855 B 6,1
AT 9,6:6.11378,5.43637,3.56484 B 6,1 12,1 23,1 24,1 C 0.153
AT 10,6:6.12824,1.88238,3.46778 B 6,1 11,1 25,1 26,1 C 0.153
AT 11,1:7.54299,1.81477,3.44919 B 10,1 13,1 27,1 28,1 C 0.127
AT 12,1:7.52803,5.51620,3.56612 B 9,1 14,1 29,1 30,1 C 0.127
AT 13,1:7.84935,0.74363,3.41662 B 11,1 31,1 32,1 33,1
AT 14,1:7.82549,6.59008,3.58984 B 12,1 34,1 35,1 36,1
AT 15,5:3.11914,1.61150,4.20169 B 1,1
AT 16,5:2.78945,1.89449,2.49472 B 1,1
AT 17,5:1.15700,2.87057,4.94247 B 2,1
AT 18,5:0.54467,2.25891,3.40838 B 2,1
AT 19,5:1.10743,4.34092,2.19743 B 3,1
AT 20,5:0.51752,4.93860,3.74575 B 3,1
AT 21,5:2.77365,5.35606,4.60572 B 4,1 C -0.140
AT 22,5:3.05653,5.64511,2.89138 B 4,1 C -0.140
AT 23,20:6.00288,5.67192,3.02426 B 9,1 C -0.140
AT 24,20:6.00333,5.64635,4.11596 B 9,1 C -0.140
AT 25,20:6.01295,1.67369,2.91717 B 10,1
AT 26,20:6.02586,1.64372,4.00868 B 10,1
AT 27,5:8.03351,2.29212,2.57519 B 11,1
AT 28,5:8.05437,2.24454,4.33583 B 11,1
AT 29,5:8.03246,5.08647,2.67549 B 12,1
AT 30,5:8.03308,5.04740,4.43646 B 12,1
AT 31,5:8.95644,0.66575,3.40140 B 13,1
AT 32,5:7.46301,0.21097,4.31039 B 13,1
AT 33,5:7.44162,0.25976,2.50478 B 13,1
AT 34,5:8.93197,6.67753,3.59140 B 14,1
AT 35,5:7.42390,7.11500,2.69821 B 14,1
AT 36,5:7.42453,7.07493,4.50416 B 14,1
}
{PCM WCCpBr2(OCH2tBu)2
NA 54
FL EINT4 UV1
AT 1,1:2.66902,2.38365,3.48875 B 2,1 5,1 21,1 22,1
AT 2,1:1.26815,2.89980,3.85173 B 1,1 3,1 23,1 24,1
AT 3,1:1.24212,4.32669,3.27924 B 2,1 4,1 25,1 26,1
AT 4,1:2.64510,4.87261,3.58737 B 3,1 5,1 27,1 28,1
AT 5,2:3.49269,3.63683,3.52212 B 4,1 1,1 6,2
AT 6,W :5.46977,3.65725,3.49015 B 5,2 7,1 8,1 9,1 10,1 M1 R 1.390
AT 7,13:5.44929,3.57071,5.99534 B 6,1
AT 8,13:5.37159,3.74524,0.98684 B 6,1
AT 9,6:6.09736,5.41315,3.53768 B 6,1 12,1 29,1 30,1 C 0.153
AT 10,6:6.11251,1.90773,3.41766 B 6,1 11,1 31,1 32,1 C 0.153
AT 11,1:7.52882,1.85973,3.39959 B 10,1 13,1 33,1 34,1 C 0.127
AT 12,1:7.51324,5.47460,3.52631 B 9,1 14,1 35,1 36,1 C 0.127
AT 13,1:7.98541,0.39830,3.34075 B 11,1 15,1 16,1 17,1
AT 14,1:7.95701,6.94061,3.56576 B 12,1 18,1 19,1 20,1
AT 15,1:9.09778,0.33072,3.32546 B 13,1 37,1 38,1 39,1
AT 16,1:7.61959,-0.17087,4.22644 B 13,1 40,1 41,1 42,1
AT 17,1:7.59881,-0.10487,2.42445 B 13,1 43,1 44,1 45,1
AT 18,1:9.06876,7.01872,3.55775 B 14,1 46,1 47,1 48,1
AT 19,1:7.56770,7.50015,2.68395 B 14,1 49,1 50,1 51,1
AT 20,1:7.58452,7.44650,4.48640 B 14,1 52,1 53,1 54,1
AT 21,5:3.04527,1.61999,4.20121 B 1,1
AT 22,5:2.70278,1.89054,2.49474 B 1,1
AT 23,5:1.09041,2.88670,4.94744 B 2,1 C -0.140
AT 24,5:0.46581,2.26364,3.42290 B 2,1 C -0.140
AT 25,5:1.02145,4.33548,2.19132 B 3,1 C -0.140
AT 26,5:0.44391,4.94601,3.73930 B 3,1 C -0.140
AT 27,5:2.70728,5.36727,4.57923 B 4,1
AT 28,5:2.97733,5.64324,2.86067 B 4,1
AT 29,20:5.98736,5.65522,2.99980 B 9,1
AT 30,20:5.99757,5.62203,4.09125 B 9,1
AT 31,20:6.00331,1.70163,2.86484 B 10,1
AT 32,20:6.01586,1.66104,3.95601 B 10,1
AT 33,5:7.89820,2.45093,2.53566 B 11,1
AT 34,5:7.91848,2.38640,4.29576 B 11,1
AT 35,5:7.88945,4.94533,2.62593 B 12,1
AT 36,5:7.90587,4.89297,4.38648 B 12,1
AT 37,5:9.41292,-0.73268,3.28284 B 15,1
AT 38,5:9.49812,0.86098,2.43643 B 15,1
AT 39,5:9.51890,0.79480,4.24150 B 15,1
AT 40,5:7.95954,-1.22577,4.16662 B 16,1
AT 41,5:8.01509,0.28273,5.15898 B 16,1
AT 42,5:6.51035,-0.15114,4.25866 B 16,1
AT 43,5:7.93918,-1.16101,2.39907 B 17,1
AT 44,5:6.48914,-0.08379,2.41933 B 17,1
AT 45,5:7.97309,0.41609,1.51872 B 17,1
AT 46,5:9.37458,8.08530,3.58662 B 18,1
AT 47,5:9.49223,6.49850,4.44199 B 18,1
AT 48,5:9.47545,6.55218,2.63647 B 18,1
AT 49,5:7.89878,8.55857,2.72959 B 19,1
AT 50,5:7.94828,7.04377,1.74655 B 19,1
AT 51,5:6.45828,7.46982,2.67470 B 19,1
AT 52,5:7.91525,8.50595,4.49760 B 20,1
AT 53,5:6.47544,7.41504,4.51451 B 20,1
AT 54,5:7.98227,6.93541,5.38773 B 20,1
}
{PCM WCCpBr2(OCH2tBu)2 retype
NA 54
FL EINT4 UV1
AT 1,1:-3.62608,-1.25763,-0.18111 B 2,1 5,1 21,1 22,1
AT 2,1:-5.02413,-0.79659,0.25863 B 1,1 3,1 23,1 24,1
AT 3,1:-5.05206,0.69587,-0.11079 B 2,1 4,1 25,1 26,1
AT 4,1:-3.64667,1.19402,0.26136 B 3,1 5,1 27,1 28,1
AT 5,2:-2.80100,-0.02205,0.02492 B 4,1 1,1 6,2
AT 6,31:-0.82441,0.00000,-0.00463 B 5,2 7,1 8,1 9,1 10,1
AT 7,34:-0.84246,-0.45610,2.46039 B 6,1
AT 8,13:-0.90917,0.45621,-2.46750 B 6,1
AT 9,35:-0.17548,1.72046,0.30385 B 6,1 12,1 29,1 30,1 C 0.153
AT 10,35:-0.15923,-1.71111,-0.32985 B 6,1 11,1 31,1 32,1 C 0.153
AT 11,1:1.25786,-1.73100,-0.34618 B 10,1 13,1 33,1 34,1 C 0.127
AT 12,1:1.24141,1.75661,0.30524 B 9,1 14,1 35,1 36,1 C 0.127
AT 13,1:1.78683,-3.15748,-0.60791 B 11,1 15,1 16,1 17,1
AT 14,1:1.75694,3.18774,0.56840 B 12,1 18,1 19,1 20,1
AT 15,1:3.32901,-3.11491,-0.61493 B 13,1 37,1 38,1 39,1
AT 16,1:1.31517,-4.11599,0.50371 B 13,1 40,1 41,1 42,1
AT 17,1:1.29174,-3.66919,-1.97540 B 13,1 43,1 44,1 45,1
AT 18,1:3.29949,3.16282,0.55822 B 14,1 46,1 47,1 48,1
AT 19,1:1.26214,4.14573,-0.53357 B 14,1 49,1 50,1 51,1
AT 20,1:1.27114,3.68770,1.94352 B 14,1 52,1 53,1 54,1
AT 21,5:-3.24140,-2.11110,0.42345 B 1,1
AT 22,5:-3.60513,-1.51969,-1.26413 B 1,1
AT 23,5:-5.12294,-0.89790,1.36646 B 2,1
AT 24,5:-5.84265,-1.38352,-0.22182 B 2,1
AT 25,5:-5.20645,0.79365,-1.21258 B 3,1
AT 26,5:-5.86164,1.26188,0.40833 B 3,1
AT 27,5:-3.58293,1.46377,1.34080 B 4,1
AT 28,5:-3.31130,2.05247,-0.36512 B 4,1
AT 29,20:-0.40613,2.11677,-0.08916 B 9,1 C -0.140
AT 30,20:-0.40172,1.95199,0.81376 B 9,1 C -0.140
AT 31,20:-0.38968,-1.94473,-0.83683 B 10,1 C -0.140
AT 32,20:-0.37968,-2.11068,0.06582 B 10,1 C -0.140
AT 33,5:1.59379,-1.03765,-1.15088 B 11,1
AT 34,5:1.60959,-1.36564,0.64571 B 11,1
AT 35,5:1.58683,1.39595,-0.69063 B 12,1
AT 36,5:1.59374,1.06661,1.10572 B 12,1
AT 37,5:3.76306,-4.12389,-0.80052 B 15,1
AT 38,5:3.71186,-2.43417,-1.40931 B 15,1
AT 39,5:3.72874,-2.75235,0.35965 B 15,1
AT 40,5:1.72768,-5.13993,0.35509 B 16,1
AT 41,5:1.64352,-3.76305,1.50792 B 16,1
AT 42,5:0.20557,-4.20762,0.52607 B 16,1
AT 43,5:1.70405,-4.67895,-2.20145 B 17,1
AT 44,5:0.18167,-3.75163,-2.00765 B 17,1
AT 45,5:1.60223,-2.98637,-2.79891 B 17,1
AT 46,5:3.72402,4.17586,0.74366 B 18,1
AT 47,5:3.69890,2.48296,1.34518 B 18,1
AT 48,5:3.69246,2.80922,-0.42237 B 18,1
AT 49,5:1.66475,5.17361,-0.38500 B 19,1
AT 50,5:1.58318,3.80080,-1.54293 B 19,1
AT 51,5:0.15139,4.22489,-0.54315 B 19,1
AT 52,5:1.67419,4.70121,2.16949 B 20,1
AT 53,5:0.16061,3.75706,1.98845 B 20,1
AT 54,5:1.59865,3.00507,2.76058 B 20,1
}
{PCM WCCpBr2(OCH2tBu)2 minimised
NA 54
FL EINT4 UV1
AT 1,31:0.24377,0.01216,-0.16859 B 4,1 10,1 16,2 2,1 3,1 C 0.741
AT 2,34:0.67300,-0.20042,2.35687 B 1,1 C -0.196
AT 3,13:0.62160,0.22281,-2.68644 B 1,1 C -0.197
AT 4,35:0.62061,1.77461,0.06104 B 1,1 5,1 21,1 22,1 C -0.050
AT 5,1:1.67597,2.72346,0.21046 B 4,1 6,1 23,1 24,1 C 0.107
AT 6,1:1.11960,4.15695,0.39062 B 5,1 7,1 8,1 9,1
AT 7,1:0.21000,4.22849,1.63519 B 6,1 25,1 26,1 27,1
AT 8,1:2.30564,5.12604,0.57668 B 6,1 28,1 29,1 30,1
AT 9,1:0.31751,4.57812,-0.85864 B 6,1 31,1 32,1 33,1
AT 10,35:0.62635,-1.76255,-0.23511 B 1,1 11,1 34,1 35,1 C -0.050
AT 11,1:1.68200,-2.72191,-0.27412 B 10,1 12,1 36,1 37,1 C 0.107
AT 12,1:1.12587,-4.16684,-0.26393 B 11,1 13,1 14,1 15,1
AT 13,1:0.35067,-4.43446,1.04327 B 12,1 38,1 39,1 40,1
AT 14,1:2.31048,-5.15119,-0.35491 B 12,1 41,1 42,1 43,1
AT 15,1:0.19183,-4.38846,-1.47231 B 12,1 44,1 45,1 46,1
AT 16,2:-1.63521,0.01216,-0.16859 B 1,2 17,1 20,1 C -0.063
AT 17,1:-2.49994,1.23038,-0.03790 B 16,1 18,1 47,1 48,1
AT 18,1:-3.92093,0.72256,-0.30468 B 17,1 19,1 49,1 50,1
AT 19,1:-3.87825,-0.71693,0.21587 B 18,1 20,1 51,1 52,1
AT 20,1:-2.50517,-1.20621,-0.25379 B 16,1 19,1 53,1 54,1
AT 21,20:0.41947,2.00519,-0.46560 B 4,1 C -0.100
AT 22,20:0.37531,1.87654,0.60824 B 4,1 C -0.100
AT 23,5:2.32811,2.64751,-0.69237 B 5,1
AT 24,5:2.28416,2.41080,1.09246 B 5,1
AT 25,5:-0.15599,5.26575,1.81062 B 7,1
AT 26,5:-0.68844,3.57904,1.52984 B 7,1
AT 27,5:0.75216,3.90381,2.55242 B 7,1
AT 28,5:1.95880,6.17671,0.70584 B 8,1
AT 29,5:2.90954,4.86212,1.47476 B 8,1
AT 30,5:2.98858,5.10654,-0.30317 B 8,1
AT 31,5:-0.05445,5.62412,-0.76822 B 9,1
AT 32,5:0.94171,4.52228,-1.77947 B 9,1
AT 33,5:-0.57153,3.92727,-1.01842 B 9,1
AT 34,20:0.40209,-1.95117,0.29783 B 10,1 C -0.100
AT 35,20:0.40461,-1.90723,-0.78370 B 10,1 C -0.100
AT 36,5:2.34087,-2.53327,0.60671 B 11,1
AT 37,5:2.28274,-2.52180,-1.19356 B 11,1
AT 38,5:-0.02106,-5.48354,1.08654 B 13,1
AT 39,5:0.99386,-4.26917,1.93749 B 13,1
AT 40,5:-0.53619,-3.76908,1.14334 B 13,1
AT 41,5:1.96385,-6.20982,-0.34908 B 14,1
AT 42,5:2.89601,-4.99820,-1.29015 B 14,1
AT 43,5:3.01072,-5.02485,0.50220 B 14,1
AT 44,5:-0.17621,-5.43895,-1.51312 B 15,1
AT 45,5:-0.70504,-3.72959,-1.42930 B 15,1
AT 46,5:0.71541,-4.17834,-2.43272 B 15,1
AT 47,5:-2.40385,1.60338,1.00812 B 17,1
AT 48,5:-2.18221,2.03169,-0.74375 B 17,1
AT 49,5:-4.12020,0.71193,-1.40348 B 18,1
AT 50,5:-4.70483,1.34664,0.18665 B 18,1
AT 51,5:-3.91871,-0.70989,1.33191 B 19,1
AT 52,5:-4.71701,-1.34836,-0.16254 B 19,1
AT 53,5:-2.10377,-2.04162,0.36395 B 20,1
AT 54,5:-2.54388,-1.52518,-1.32127 B 20,1
}
{PCM {WCCpBr2(OCH2tBu)2}2
NA 108
SS MIN 1Dimer structure of C
FL EINT4 UV1
AT 1,31:7.71349,10.52129,12.75273 B 4,1 10,1 16,2 2,1 3,1 C 0.741
AT 2,34:8.37005,10.08973,10.30538 B 1,1 C -0.196
AT 3,13:7.85926,10.97355,15.26369 B 1,1 C -0.197
AT 4,35:8.07380,8.76384,13.03491 B 1,1 5,1 21,1 22,1 C -0.050
AT 5,1:9.09629,7.78707,13.22575 B 4,1 6,1 23,1 24,1 C 0.107
AT 6,1:8.49040,6.42732,13.65450 B 5,1 7,1 8,1 9,1
AT 7,1:7.50613,5.91554,12.58237 B 6,1 25,1 26,1 27,1
AT 8,1:9.63233,5.40450,13.82949 B 6,1 28,1 29,1 30,1
AT 9,1:7.74912,6.57404,15.00092 B 6,1 31,1 32,1 33,1
AT 10,35:8.08740,12.26296,12.40118 B 1,1 11,1 34,1 35,1 C -0.050
AT 11,1:9.11328,13.24858,12.30478 B 10,1 12,1 36,1 37,1 C 0.107
AT 12,1:8.53194,14.61109,11.85495 B 11,1 13,1 14,1 15,1
AT 13,1:7.91236,14.48912,10.44675 B 12,1 38,1 39,1 40,1
AT 14,1:9.67716,15.64302,11.81919 B 12,1 41,1 42,1 43,1
AT 15,1:7.45610,15.09342,12.85059 B 12,1 44,1 45,1 46,1
AT 16,2:5.84173,10.50317,12.58471 B 1,2 17,1 20,1 C -0.063
AT 17,1:4.96919,9.29199,12.72668 B 16,1 18,1 47,1 48,1
AT 18,1:3.54877,9.85830,12.82082 B 17,1 19,1 49,1 50,1
AT 19,1:3.61758,11.10571,11.93553 B 18,1 20,1 51,1 52,1
AT 20,1:4.98528,11.69787,12.28763 B 16,1 19,1 53,1 54,1
AT 21,20:7.84349,8.69083,13.59355 B 4,1 C -0.100
AT 22,20:7.85190,8.51555,12.52495 B 4,1 C -0.100
AT 23,5:9.79362,8.18314,14.00193 B 5,1
AT 24,5:9.66693,7.70071,12.27093 B 5,1
AT 25,5:7.10357,4.91146,12.84743 B 7,1
AT 26,5:6.63388,6.59714,12.46324 B 7,1
AT 27,5:7.99644,5.82849,11.58697 B 7,1
AT 28,5:9.24636,4.41249,14.15748 B 8,1
AT 29,5:10.18734,5.24219,12.87903 B 8,1
AT 30,5:10.37052,5.74484,14.59109 B 8,1
AT 31,5:7.34574,5.59651,15.35071 B 9,1
AT 32,5:8.42566,6.96156,15.79643 B 9,1
AT 33,5:6.88614,7.27372,14.92804 B 9,1
AT 34,20:7.92913,12.29936,11.81469 B 10,1 C -0.100
AT 35,20:7.79965,12.53664,12.86325 B 10,1 C -0.100
AT 36,5:9.87358,12.87321,11.58064 B 11,1
AT 37,5:9.60544,13.32163,13.30408 B 11,1
AT 38,5:7.55251,15.47502,10.07401 B 13,1
AT 39,5:8.64908,14.09948,9.70909 B 13,1
AT 40,5:7.04071,13.79705,10.43608 B 13,1
AT 41,5:9.32206,16.64022,11.47253 B 14,1
AT 42,5:10.13378,15.78136,12.82570 B 14,1
AT 43,5:10.48786,15.31863,11.13030 B 14,1
AT 44,5:7.06780,16.09927,12.57112 B 15,1
AT 45,5:6.58238,14.40401,12.88381 B 15,1
AT 46,5:7.86388,15.16516,13.88463 B 15,1
AT 47,5:5.08776,8.67751,11.80421 B 17,1
AT 48,5:5.25724,8.68295,13.61399 B 17,1
AT 49,5:3.32966,10.16224,13.87289 B 18,1
AT 50,5:2.76831,9.12944,12.49670 B 18,1
AT 51,5:3.60005,10.79965,10.86164 B 19,1
AT 52,5:2.77719,11.81870,12.11104 B 19,1
AT 53,5:5.41590,12.31633,11.46753 B 20,1
AT 54,5:4.92214,12.31093,13.21652 B 20,1
AT 55,31:12.92555,10.34272,8.96966 B 58,1 64,1 70,2 56,1 57,1 S, 1 C 0.741
AT 56,34:12.18198,10.73011,11.39961 B 55,1 S, 1 C -0.196
AT 57,13:12.87038,9.90125,6.45298 B 55,1 S, 1 C -0.197
AT 58,35:12.56273,8.59177,9.29256 B 55,1 59,1 75,1 76,1 S, 1 C -0.050
AT 59,1:11.52472,7.61541,9.35569 B 58,1 60,1 77,1 78,1 S, 1 C 0.107
AT 60,1:12.06728,6.24765,9.83559 B 59,1 61,1 62,1 63,1 S, 1
AT 61,1:12.67622,6.37927,11.24757 B 60,1 79,1 80,1 81,1 S, 1
AT 62,1:10.89450,5.24687,9.87373 B 60,1 82,1 83,1 84,1 S, 1
AT 63,1:13.13921,5.72002,8.85958 B 60,1 85,1 86,1 87,1 S, 1
AT 64,35:12.53636,12.09493,8.68964 B 55,1 65,1 88,1 89,1 S, 1 C -0.050
AT 65,1:11.49376,13.04310,8.46457 B 64,1 66,1 90,1 91,1 S, 1 C 0.107
AT 66,1:12.06852,14.40801,8.00909 B 65,1 67,1 68,1 69,1 S, 1
AT 67,1:13.01511,14.98236,9.08290 B 66,1 92,1 93,1 94,1 S, 1
AT 68,1:10.90129,15.39184,7.78491 B 66,1 95,1 96,1 97,1 S, 1
AT 69,1:12.84233,14.24553,6.68282 B 66,1 98,1 99,1 100,1 S, 1
AT 70,2:14.78980,10.39936,9.19957 B 55,2 71,1 74,1 S, 1 C -0.063
AT 71,1:15.67094,9.21314,9.45280 B 70,1 72,1 101,1 102,1 S, 1
AT 72,1:17.08536,9.73279,9.17778 B 71,1 73,1 103,1 104,1 S, 1
AT 73,1:17.00971,11.18928,9.64339 B 72,1 74,1 105,1 106,1 S, 1
AT 74,1:15.63201,11.63893,9.14713 B 70,1 73,1 107,1 108,1 S, 1
AT 75,20:12.85842,8.32482,8.83175 B 58,1 S, 1 C -0.100
AT 76,20:12.71273,8.54824,9.88048 B 58,1 S, 1 C -0.100
AT 77,5:11.06435,7.54350,8.34128 B 59,1 S, 1
AT 78,5:10.74553,8.00476,10.05207 B 59,1 S, 1
AT 79,5:13.00794,5.39136,11.64056 B 61,1 S, 1
AT 80,5:13.56542,7.04976,11.25339 B 61,1 S, 1
AT 81,5:11.94149,6.79830,11.97126 B 61,1 S, 1
AT 82,5:11.21641,4.24944,10.25079 B 62,1 S, 1
AT 83,5:10.07808,5.60880,10.53687 B 62,1 S, 1
AT 84,5:10.45353,5.09642,8.86198 B 62,1 S, 1
AT 85,5:13.50021,4.71060,9.16190 B 63,1 S, 1
AT 86,5:12.74002,5.63854,7.82292 B 63,1 S, 1
AT 87,5:14.02876,6.38775,8.82220 B 63,1 S, 1
AT 88,20:12.73084,12.34389,9.21034 B 64,1 S, 1 C -0.100
AT 89,20:12.78759,12.17871,8.14181 B 64,1 S, 1 C -0.100
AT 90,5:10.90575,13.13668,9.40792 B 65,1 S, 1
AT 91,5:10.81881,12.61133,7.68775 B 65,1 S, 1
AT 92,5:13.38271,15.99520,8.80086 B 67,1 S, 1
AT 93,5:12.50855,15.07151,10.06963 B 67,1 S, 1
AT 94,5:13.91102,14.33893,9.22822 B 67,1 S, 1
AT 95,5:11.26398,16.38292,7.42871 B 68,1 S, 1
AT 96,5:10.18340,15.00606,7.02560 B 68,1 S, 1
AT 97,5:10.33093,15.57065,8.72343 B 68,1 S, 1
AT 98,5:13.22161,15.22486,6.31171 B 69,1 S, 1
AT 99,5:13.72601,13.57702,6.79512 B 69,1 S, 1
AT 100,5:12.19526,13.81286,5.88607 B 69,1 S, 1
AT 101,5:15.55651,8.92221,10.52287 B 71,1 S, 1
AT 102,5:15.38994,8.35223,8.80456 B 71,1 S, 1
AT 103,5:17.29473,9.70443,8.08113 B 72,1 S, 1
AT 104,5:17.87429,9.14217,9.70138 B 72,1 S, 1
AT 105,5:17.04151,11.22160,10.75928 B 73,1 S, 1
AT 106,5:17.84087,11.82222,9.25103 B 73,1 S, 1
AT 107,5:15.19382,12.44999,9.77188 B 74,1 S, 1
AT 108,5:15.68054,11.97461,8.08521 B 74,1 S, 1
}
{PCM d=5.0A WCCpBr2(OCH2tBu)2
NA 108
SS MIN 1Dimer structure of C
FL EINT4 UV1
AT 1,31:7.71349,10.52129,12.75273 B 4,1 10,1 16,2 2,1 3,1 C 0.741
AT 2,34:8.37005,10.08973,10.30538 B 1,1 C -0.196
AT 3,13:7.85926,10.97355,15.26369 B 1,1 C -0.197
AT 4,35:8.07380,8.76384,13.03491 B 1,1 5,1 21,1 22,1 C -0.050
AT 5,1:9.09629,7.78707,13.22575 B 4,1 6,1 23,1 24,1 C 0.107
AT 6,1:8.49040,6.42732,13.65450 B 5,1 7,1 8,1 9,1
AT 7,1:7.50613,5.91554,12.58237 B 6,1 25,1 26,1 27,1
AT 8,1:9.63233,5.40450,13.82949 B 6,1 28,1 29,1 30,1
AT 9,1:7.74912,6.57404,15.00092 B 6,1 31,1 32,1 33,1
AT 10,35:8.08740,12.26296,12.40118 B 1,1 11,1 34,1 35,1 C -0.050
AT 11,1:9.11328,13.24858,12.30478 B 10,1 12,1 36,1 37,1 C 0.107
AT 12,1:8.53194,14.61109,11.85495 B 11,1 13,1 14,1 15,1
AT 13,1:7.91236,14.48912,10.44675 B 12,1 38,1 39,1 40,1
AT 14,1:9.67716,15.64302,11.81919 B 12,1 41,1 42,1 43,1
AT 15,1:7.45610,15.09342,12.85059 B 12,1 44,1 45,1 46,1
AT 16,2:5.84173,10.50317,12.58471 B 1,2 17,1 20,1 C -0.063
AT 17,1:4.96919,9.29199,12.72668 B 16,1 18,1 47,1 48,1
AT 18,1:3.54877,9.85830,12.82082 B 17,1 19,1 49,1 50,1
AT 19,1:3.61758,11.10571,11.93553 B 18,1 20,1 51,1 52,1
AT 20,1:4.98528,11.69787,12.28763 B 16,1 19,1 53,1 54,1
AT 21,20:7.84349,8.69083,13.59355 B 4,1 C -0.100
AT 22,20:7.85190,8.51555,12.52495 B 4,1 C -0.100
AT 23,5:9.79362,8.18314,14.00193 B 5,1
AT 24,5:9.66693,7.70071,12.27093 B 5,1
AT 25,5:7.10357,4.91146,12.84743 B 7,1
AT 26,5:6.63388,6.59714,12.46324 B 7,1
AT 27,5:7.99644,5.82849,11.58697 B 7,1
AT 28,5:9.24636,4.41249,14.15748 B 8,1
AT 29,5:10.18734,5.24219,12.87903 B 8,1
AT 30,5:10.37052,5.74484,14.59109 B 8,1
AT 31,5:7.34574,5.59651,15.35071 B 9,1
AT 32,5:8.42566,6.96156,15.79643 B 9,1
AT 33,5:6.88614,7.27372,14.92804 B 9,1
AT 34,20:7.92913,12.29936,11.81469 B 10,1 C -0.100
AT 35,20:7.79965,12.53664,12.86325 B 10,1 C -0.100
AT 36,5:9.87358,12.87321,11.58064 B 11,1
AT 37,5:9.60544,13.32163,13.30408 B 11,1
AT 38,5:7.55251,15.47502,10.07401 B 13,1
AT 39,5:8.64908,14.09948,9.70909 B 13,1
AT 40,5:7.04071,13.79705,10.43608 B 13,1
AT 41,5:9.32206,16.64022,11.47253 B 14,1
AT 42,5:10.13378,15.78136,12.82570 B 14,1
AT 43,5:10.48786,15.31863,11.13030 B 14,1
AT 44,5:7.06780,16.09927,12.57112 B 15,1
AT 45,5:6.58238,14.40401,12.88381 B 15,1
AT 46,5:7.86388,15.16516,13.88463 B 15,1
AT 47,5:5.08776,8.67751,11.80421 B 17,1
AT 48,5:5.25724,8.68295,13.61399 B 17,1
AT 49,5:3.32966,10.16224,13.87289 B 18,1
AT 50,5:2.76831,9.12944,12.49670 B 18,1
AT 51,5:3.60005,10.79965,10.86164 B 19,1
AT 52,5:2.77719,11.81870,12.11104 B 19,1
AT 53,5:5.41590,12.31633,11.46753 B 20,1
AT 54,5:4.92214,12.31093,13.21652 B 20,1
AT 55,31:12.92555,10.34272,8.96966 B 58,1 64,1 70,2 56,1 57,1 S, 1 C 0.741
AT 56,34:12.18198,10.73011,11.39961 B 55,1 S, 1 C -0.196
AT 57,13:12.87038,9.90125,6.45298 B 55,1 S, 1 C -0.197
AT 58,35:12.56273,8.59177,9.29256 B 55,1 59,1 75,1 76,1 S, 1 C -0.050
AT 59,1:11.52472,7.61541,9.35569 B 58,1 60,1 77,1 78,1 S, 1 C 0.107
AT 60,1:12.06728,6.24765,9.83559 B 59,1 61,1 62,1 63,1 S, 1
AT 61,1:12.67622,6.37927,11.24757 B 60,1 79,1 80,1 81,1 S, 1
AT 62,1:10.89450,5.24687,9.87373 B 60,1 82,1 83,1 84,1 S, 1
AT 63,1:13.13921,5.72002,8.85958 B 60,1 85,1 86,1 87,1 S, 1
AT 64,35:12.53636,12.09493,8.68964 B 55,1 65,1 88,1 89,1 S, 1 C -0.050
AT 65,1:11.49376,13.04310,8.46457 B 64,1 66,1 90,1 91,1 S, 1 C 0.107
AT 66,1:12.06852,14.40801,8.00909 B 65,1 67,1 68,1 69,1 S, 1
AT 67,1:13.01511,14.98236,9.08290 B 66,1 92,1 93,1 94,1 S, 1
AT 68,1:10.90129,15.39184,7.78491 B 66,1 95,1 96,1 97,1 S, 1
AT 69,1:12.84233,14.24553,6.68282 B 66,1 98,1 99,1 100,1 S, 1
AT 70,2:14.78980,10.39936,9.19957 B 55,2 71,1 74,1 S, 1 C -0.063
AT 71,1:15.67094,9.21314,9.45280 B 70,1 72,1 101,1 102,1 S, 1
AT 72,1:17.08536,9.73279,9.17778 B 71,1 73,1 103,1 104,1 S, 1
AT 73,1:17.00971,11.18928,9.64339 B 72,1 74,1 105,1 106,1 S, 1
AT 74,1:15.63201,11.63893,9.14713 B 70,1 73,1 107,1 108,1 S, 1
AT 75,20:12.85842,8.32482,8.83175 B 58,1 S, 1 C -0.100
AT 76,20:12.71273,8.54824,9.88048 B 58,1 S, 1 C -0.100
AT 77,5:11.06435,7.54350,8.34128 B 59,1 S, 1
AT 78,5:10.74553,8.00476,10.05207 B 59,1 S, 1
AT 79,5:13.00794,5.39136,11.64056 B 61,1 S, 1
AT 80,5:13.56542,7.04976,11.25339 B 61,1 S, 1
AT 81,5:11.94149,6.79830,11.97126 B 61,1 S, 1
AT 82,5:11.21641,4.24944,10.25079 B 62,1 S, 1
AT 83,5:10.07808,5.60880,10.53687 B 62,1 S, 1
AT 84,5:10.45353,5.09642,8.86198 B 62,1 S, 1
AT 85,5:13.50021,4.71060,9.16190 B 63,1 S, 1
AT 86,5:12.74002,5.63854,7.82292 B 63,1 S, 1
AT 87,5:14.02876,6.38775,8.82220 B 63,1 S, 1
AT 88,20:12.73084,12.34389,9.21034 B 64,1 S, 1 C -0.100
AT 89,20:12.78759,12.17871,8.14181 B 64,1 S, 1 C -0.100
AT 90,5:10.90575,13.13668,9.40792 B 65,1 S, 1
AT 91,5:10.81881,12.61133,7.68775 B 65,1 S, 1
AT 92,5:13.38271,15.99520,8.80086 B 67,1 S, 1
AT 93,5:12.50855,15.07151,10.06963 B 67,1 S, 1
AT 94,5:13.91102,14.33893,9.22822 B 67,1 S, 1
AT 95,5:11.26398,16.38292,7.42871 B 68,1 S, 1
AT 96,5:10.18340,15.00606,7.02560 B 68,1 S, 1
AT 97,5:10.33093,15.57065,8.72343 B 68,1 S, 1
AT 98,5:13.22161,15.22486,6.31171 B 69,1 S, 1
AT 99,5:13.72601,13.57702,6.79512 B 69,1 S, 1
AT 100,5:12.19526,13.81286,5.88607 B 69,1 S, 1
AT 101,5:15.55651,8.92221,10.52287 B 71,1 S, 1
AT 102,5:15.38994,8.35223,8.80456 B 71,1 S, 1
AT 103,5:17.29473,9.70443,8.08113 B 72,1 S, 1
AT 104,5:17.87429,9.14217,9.70138 B 72,1 S, 1
AT 105,5:17.04151,11.22160,10.75928 B 73,1 S, 1
AT 106,5:17.84087,11.82222,9.25103 B 73,1 S, 1
AT 107,5:15.19382,12.44999,9.77188 B 74,1 S, 1
AT 108,5:15.68054,11.97461,8.08521 B 74,1 S, 1
FIX DIS 56 1 R 5.000 K 10.000
FIX DIS 2 55 R 5.000 K 10.000
}
{PCM d=4.5A WCCpBr2(OCH2tBu)2
NA 108
SS MIN 1Dimer structure of C
FL EINT4 UV1
AT 1,31:-2.43793,0.55206,-1.58762 B 4,1 10,1 16,2 2,1 3,1 C 0.741
AT 2,34:-1.70057,0.02041,0.81414 B 1,1 C -0.196
AT 3,13:-2.39756,1.06388,-4.09275 B 1,1 C -0.197
AT 4,35:-2.08671,2.29880,-1.24106 B 1,1 5,1 21,1 22,1 C -0.050
AT 5,1:-1.09574,3.31982,-1.13935 B 4,1 6,1 23,1 24,1 C 0.107
AT 6,1:-1.74723,4.72563,-1.10291 B 5,1 7,1 8,1 9,1
AT 7,1:-2.72327,4.83955,0.08612 B 6,1 25,1 26,1 27,1
AT 8,1:-0.63811,5.78857,-0.95812 B 6,1 28,1 29,1 30,1
AT 9,1:-2.51174,4.99225,-2.41793 B 6,1 31,1 32,1 33,1
AT 10,35:-2.10952,-1.19492,-1.95237 B 1,1 11,1 34,1 35,1 C -0.050
AT 11,1:-1.13511,-2.16694,-2.32257 B 10,1 12,1 36,1 37,1 C 0.107
AT 12,1:-1.76590,-3.57859,-2.41295 B 11,1 13,1 14,1 15,1
AT 13,1:-2.36279,-4.00059,-1.05392 B 12,1 38,1 39,1 40,1
AT 14,1:-0.66630,-4.57950,-2.82146 B 12,1 41,1 42,1 43,1
AT 15,1:-2.87749,-3.59867,-3.48371 B 12,1 44,1 45,1 46,1
AT 16,2:-4.30320,0.51259,-1.34216 B 1,2 17,1 20,1 C -0.063
AT 17,1:-5.16228,1.69264,-0.99715 B 16,1 18,1 47,1 48,1
AT 18,1:-6.59686,1.19896,-1.21028 B 17,1 19,1 49,1 50,1
AT 19,1:-6.50719,-0.28311,-0.83840 B 18,1 20,1 51,1 52,1
AT 20,1:-5.17107,-0.70534,-1.45702 B 16,1 19,1 53,1 54,1
AT 21,20:-2.36114,2.56300,-1.71558 B 4,1 C -0.100
AT 22,20:-2.26612,2.33938,-0.65995 B 4,1 C -0.100
AT 23,5:-0.41699,3.21137,-2.01849 B 5,1
AT 24,5:-0.49494,3.12232,-0.22265 B 5,1
AT 25,5:-3.15487,5.86361,0.16021 B 7,1
AT 26,5:-3.57623,4.13117,-0.01041 B 7,1
AT 27,5:-2.21834,4.61692,1.05233 B 7,1
AT 28,5:-1.05770,6.82038,-0.95800 B 8,1
AT 29,5:-0.07230,5.66611,-0.00830 B 8,1
AT 30,5:0.09654,5.72650,-1.79311 B 8,1
AT 31,5:-2.94876,6.01667,-2.43318 B 9,1
AT 32,5:-1.84146,4.90122,-3.30288 B 9,1
AT 33,5:-3.35383,4.27889,-2.56400 B 9,1
AT 34,20:-2.22164,-1.44833,-1.41012 B 10,1 C -0.100
AT 35,20:-2.44507,-1.27105,-2.45515 B 10,1 C -0.100
AT 36,5:-0.31957,-2.13076,-1.56574 B 11,1
AT 37,5:-0.69793,-1.85110,-3.29985 B 11,1
AT 38,5:-2.75275,-5.04330,-1.08714 B 13,1
AT 39,5:-1.60714,-3.95239,-0.23974 B 13,1
AT 40,5:-3.20895,-3.34502,-0.75075 B 13,1
AT 41,5:-1.05850,-5.62029,-2.88164 B 14,1
AT 42,5:-0.23313,-4.32656,-3.81599 B 14,1
AT 43,5:0.16939,-4.58007,-2.08780 B 14,1
AT 44,5:-3.30689,-4.61948,-3.60295 B 15,1
AT 45,5:-3.71922,-2.91906,-3.22055 B 15,1
AT 46,5:-2.48999,-3.27900,-4.47785 B 15,1
AT 47,5:-4.98631,1.93836,0.07580 B 17,1
AT 48,5:-4.91001,2.57770,-1.62477 B 17,1
AT 49,5:-6.87575,1.29427,-2.28750 B 18,1
AT 50,5:-7.34495,1.76214,-0.60315 B 18,1
AT 51,5:-6.46252,-0.38528,0.27282 B 19,1
AT 52,5:-7.36903,-0.88538,-1.21246 B 19,1
AT 53,5:-4.71519,-1.58177,-0.94373 B 20,1
AT 54,5:-5.29419,-0.93535,-2.54077 B 20,1
AT 55,31:2.44486,-0.54431,1.56309 B 58,1 64,1 70,2 56,1 57,1 S, 1 C 0.741
AT 56,34:1.71126,0.03392,-0.82798 B 55,1 S, 1 C -0.196
AT 57,13:2.41315,-1.06778,4.06608 B 55,1 S, 1 C -0.197
AT 58,35:2.12657,1.19910,1.95855 B 55,1 59,1 75,1 76,1 S, 1 C -0.050
AT 59,1:1.14955,2.16633,2.33646 B 58,1 60,1 77,1 78,1 S, 1 C 0.107
AT 60,1:1.77198,3.58068,2.43692 B 59,1 61,1 62,1 63,1 S, 1
AT 61,1:2.40827,3.99056,1.09212 B 60,1 79,1 80,1 81,1 S, 1
AT 62,1:0.65624,4.57880,2.80672 B 60,1 82,1 83,1 84,1 S, 1
AT 63,1:2.84677,3.61744,3.54357 B 60,1 85,1 86,1 87,1 S, 1
AT 64,35:2.08874,-2.28706,1.20192 B 55,1 65,1 88,1 89,1 S, 1 C -0.050
AT 65,1:1.09529,-3.30665,1.11256 B 64,1 66,1 90,1 91,1 S, 1 C 0.107
AT 66,1:1.73574,-4.71844,1.12204 B 65,1 67,1 68,1 69,1 S, 1
AT 67,1:2.70813,-4.88449,-0.06316 B 66,1 92,1 93,1 94,1 S, 1
AT 68,1:0.61793,-5.77624,1.00958 B 66,1 95,1 96,1 97,1 S, 1
AT 69,1:2.50061,-4.94800,2.44380 B 66,1 98,1 99,1 100,1 S, 1
AT 70,2:4.30778,-0.51477,1.29867 B 55,2 71,1 74,1 S, 1 C -0.063
AT 71,1:5.20083,0.67067,1.51201 B 70,1 72,1 101,1 102,1 S, 1
AT 72,1:6.61562,0.08377,1.50781 B 71,1 73,1 103,1 104,1 S, 1
AT 73,1:6.50500,-1.06090,0.49798 B 72,1 74,1 105,1 106,1 S, 1
AT 74,1:5.13537,-1.66922,0.81746 B 70,1 73,1 107,1 108,1 S, 1
AT 75,20:2.45805,1.26503,2.46532 B 58,1 S, 1 C -0.100
AT 76,20:2.24540,1.46119,1.42200 B 58,1 S, 1 C -0.100
AT 77,5:0.70760,1.84177,3.30869 B 59,1 S, 1
AT 78,5:0.33892,2.13552,1.57380 B 59,1 S, 1
AT 79,5:2.79201,5.03553,1.12599 B 61,1 S, 1
AT 80,5:3.26756,3.33487,0.82453 B 61,1 S, 1
AT 81,5:1.67576,3.93031,0.25697 B 61,1 S, 1
AT 82,5:1.03920,5.62321,2.86300 B 62,1 S, 1
AT 83,5:-0.16255,4.56343,2.05495 B 62,1 S, 1
AT 84,5:0.20017,4.33435,3.79312 B 62,1 S, 1
AT 85,5:3.26875,4.64111,3.66495 B 63,1 S, 1
AT 86,5:2.42857,3.30711,4.52819 B 63,1 S, 1
AT 87,5:3.69816,2.93838,3.31657 B 63,1 S, 1
AT 88,20:2.25527,-2.32062,0.61657 B 64,1 S, 1 C -0.100
AT 89,20:2.37441,-2.55619,1.66681 B 64,1 S, 1 C -0.100
AT 90,5:0.50663,-3.13008,0.18454 B 65,1 S, 1
AT 91,5:0.40809,-3.17143,1.98125 B 65,1 S, 1
AT 92,5:3.11954,-5.91848,-0.10945 B 67,1 S, 1
AT 93,5:2.20834,-4.67732,-1.03552 B 67,1 S, 1
AT 94,5:3.57521,-4.19275,0.01751 B 67,1 S, 1
AT 95,5:1.02741,-6.81113,1.05441 B 68,1 S, 1
AT 96,5:-0.12375,-5.67469,1.83442 B 68,1 S, 1
AT 97,5:0.06397,-5.68679,0.04882 B 68,1 S, 1
AT 98,5:2.92562,-5.97633,2.49391 B 69,1 S, 1
AT 99,5:3.35217,-4.24008,2.56160 B 69,1 S, 1
AT 100,5:1.83356,-4.81815,3.32634 B 69,1 S, 1
AT 101,5:5.05869,1.36758,0.65369 B 71,1 S, 1
AT 102,5:4.95523,1.19783,2.46134 B 71,1 S, 1
AT 103,5:6.85827,-0.33262,2.51529 B 72,1 S, 1
AT 104,5:7.39658,0.83480,1.24048 B 72,1 S, 1
AT 105,5:6.50337,-0.64068,-0.53676 B 73,1 S, 1
AT 106,5:7.33762,-1.80000,0.57458 B 73,1 S, 1
AT 107,5:4.66754,-2.15407,-0.06914 B 74,1 S, 1
AT 108,5:5.21079,-2.40729,1.64950 B 74,1 S, 1
FIX DIS 1 56 R 4.500 K 10.000
FIX DIS 2 55 R 4.500 K 10.000
}
{PCM d=4.0A WCCpBr2(OCH2tBu)2
NA 108
SS MIN 1Dimer structure of C
FL EINT4 UV1
AT 1,31:-2.35831,0.52296,-1.38539 B 4,1 10,1 16,2 2,1 3,1 C 0.741
AT 2,34:-1.59899,-0.01512,1.02363 B 1,1 C -0.196
AT 3,13:-2.27696,1.05042,-3.87951 B 1,1 C -0.197
AT 4,35:-1.95153,2.27257,-1.00712 B 1,1 5,1 21,1 22,1 C -0.050
AT 5,1:-0.92103,3.23513,-0.84189 B 4,1 6,1 23,1 24,1 C 0.107
AT 6,1:-1.51763,4.65511,-0.75094 B 5,1 7,1 8,1 9,1
AT 7,1:-2.49390,4.77699,0.43511 B 6,1 25,1 26,1 27,1
AT 8,1:-0.37865,5.66552,-0.54846 B 6,1 28,1 29,1 30,1
AT 9,1:-2.27696,5.02790,-2.05912 B 6,1 31,1 32,1 33,1
AT 10,35:-2.00577,-1.20539,-1.73174 B 1,1 11,1 34,1 35,1 C -0.050
AT 11,1:-0.97526,-2.16257,-2.06184 B 10,1 12,1 36,1 37,1 C 0.107
AT 12,1:-1.57187,-3.58255,-2.15279 B 11,1 13,1 14,1 15,1
AT 13,1:-2.19560,-4.01917,-0.80208 B 12,1 38,1 39,1 40,1
AT 14,1:-0.43289,-4.56101,-2.51481 B 12,1 41,1 42,1 43,1
AT 15,1:-2.65662,-3.64064,-3.24310 B 12,1 44,1 45,1 46,1
AT 16,2:-4.20237,0.50693,-1.16734 B 1,2 17,1 20,1 C -0.063
AT 17,1:-5.07017,1.67150,-0.76802 B 16,1 18,1 47,1 48,1
AT 18,1:-6.50745,1.20886,-0.94370 B 17,1 19,1 49,1 50,1
AT 19,1:-6.39898,-0.29104,-0.63580 B 18,1 20,1 51,1 52,1
AT 20,1:-5.09729,-0.71094,-1.30076 B 16,1 19,1 53,1 54,1
AT 21,20:-2.22272,2.53335,-1.48036 B 4,1 C -0.100
AT 22,20:-2.16848,2.29362,-0.42209 B 4,1 C -0.100
AT 23,5:-0.24306,3.13441,-1.71946 B 5,1
AT 24,5:-0.35154,2.96887,0.07277 B 5,1
AT 25,5:-2.90068,5.80338,0.55783 B 7,1
AT 26,5:-3.38882,4.11224,0.30190 B 7,1
AT 27,5:-2.00577,4.47347,1.39763 B 7,1
AT 28,5:-0.75831,6.70792,-0.50551 B 8,1
AT 29,5:0.16372,5.47904,0.38219 B 8,1
AT 30,5:0.35355,5.61266,-1.38879 B 8,1
AT 31,5:-2.65662,6.04902,-2.04810 B 9,1
AT 32,5:-1.59899,4.92718,-2.93669 B 9,1
AT 33,5:-3.14475,4.34721,-2.25084 B 9,1
AT 34,20:-2.14136,-1.47683,-1.20532 B 10,1 C -0.100
AT 35,20:-2.30407,-1.29561,-2.24766 B 10,1 C -0.100
AT 36,5:-0.21594,-2.10438,-1.24811 B 11,1
AT 37,5:-0.51425,-1.85906,-3.02437 B 11,1
AT 38,5:-2.54814,-5.06689,-0.81844 B 13,1
AT 39,5:-1.46340,-3.93439,0.01697 B 13,1
AT 40,5:-3.06339,-3.38107,-0.53593 B 13,1
AT 41,5:-0.81255,-5.62997,-2.56309 B 14,1
AT 42,5:0.02812,-4.31066,-3.48799 B 14,1
AT 43,5:0.38067,-4.55067,-1.73832 B 14,1
AT 44,5:-3.06339,-4.69363,-3.37113 B 15,1
AT 45,5:-3.52441,-2.99187,-3.03011 B 15,1
AT 46,5:-2.24984,-3.33180,-4.23219 B 15,1
AT 47,5:-4.85322,1.92637,0.30639 B 17,1
AT 48,5:-4.82610,2.57055,-1.38994 B 17,1
AT 49,5:-6.80576,1.31565,-2.02861 B 18,1
AT 50,5:-7.23966,1.74579,-0.31061 B 18,1
AT 51,5:-6.31762,-0.42973,0.47037 B 19,1
AT 52,5:-7.26678,-0.88124,-1.00300 B 19,1
AT 53,5:-4.63627,-1.60461,-0.84373 B 20,1
AT 54,5:-5.26000,-0.88072,-2.38578 B 20,1
AT 55,31:2.36032,-0.52047,1.33723 B 58,1 64,1 70,2 56,1 57,1 S, 1 C 0.741
AT 56,34:1.60100,0.07077,-1.06114 B 55,1 S, 1 C -0.196
AT 57,13:2.30609,-1.07453,3.82603 B 55,1 S, 1 C -0.197
AT 58,35:2.00778,1.20253,1.71017 B 55,1 59,1 75,1 76,1 S, 1 C -0.050
AT 59,1:1.00439,2.15972,2.04027 B 58,1 60,1 77,1 78,1 S, 1 C 0.107
AT 60,1:1.57388,3.59564,2.18973 B 59,1 61,1 62,1 63,1 S, 1
AT 61,1:2.25185,4.02693,0.86561 B 60,1 79,1 80,1 81,1 S, 1
AT 62,1:0.43490,4.55283,2.51983 B 60,1 82,1 83,1 84,1 S, 1
AT 63,1:2.60439,3.64306,3.33321 B 60,1 85,1 86,1 87,1 S, 1
AT 64,35:1.98066,-2.26476,0.93238 B 55,1 65,1 88,1 89,1 S, 1 C -0.050
AT 65,1:0.92304,-3.23265,0.79372 B 64,1 66,1 90,1 91,1 S, 1 C 0.107
AT 66,1:1.51965,-4.66330,0.75596 B 65,1 67,1 68,1 69,1 S, 1
AT 67,1:2.49592,-4.84367,-0.41416 B 66,1 92,1 93,1 94,1 S, 1
AT 68,1:0.35355,-5.68436,0.60666 B 66,1 95,1 96,1 97,1 S, 1
AT 69,1:2.25185,-4.96162,2.10671 B 66,1 98,1 99,1 100,1 S, 1
AT 70,2:4.20439,-0.49911,1.09260 B 55,2 71,1 74,1 S, 1 C -0.063
AT 71,1:5.09930,0.70276,1.30578 B 70,1 72,1 101,1 102,1 S, 1
AT 72,1:6.50947,0.12839,1.27366 B 71,1 73,1 103,1 104,1 S, 1
AT 73,1:6.40099,-1.02532,0.26804 B 72,1 74,1 105,1 106,1 S, 1
AT 74,1:5.04506,-1.65303,0.64010 B 70,1 73,1 107,1 108,1 S, 1
AT 75,20:2.30609,1.28743,2.25267 B 58,1 S, 1 C -0.100
AT 76,20:2.17049,1.47398,1.18376 B 58,1 S, 1 C -0.100
AT 77,5:0.51626,1.82962,2.99746 B 59,1 S, 1
AT 78,5:0.21796,2.12812,1.23186 B 59,1 S, 1
AT 79,5:2.60439,5.06399,0.93515 B 61,1 S, 1
AT 80,5:3.14676,3.38349,0.62604 B 61,1 S, 1
AT 81,5:1.54677,3.94747,0.01997 B 61,1 S, 1
AT 82,5:0.78744,5.61115,2.62129 B 62,1 S, 1
AT 83,5:-0.35154,4.54248,1.74334 B 62,1 S, 1
AT 84,5:-0.05323,4.30249,3.49300 B 62,1 S, 1
AT 85,5:3.01117,4.66415,3.48251 B 63,1 S, 1
AT 86,5:2.17049,3.31296,4.29039 B 63,1 S, 1
AT 87,5:3.49930,2.96239,3.14149 B 63,1 S, 1
AT 88,20:2.17049,-2.28581,0.34734 B 64,1 S, 1 C -0.100
AT 89,20:2.22473,-2.55213,1.40028 B 64,1 S, 1 C -0.100
AT 90,5:0.38067,-2.98764,-0.15286 B 65,1 S, 1
AT 91,5:0.24507,-3.10003,1.65004 B 65,1 S, 1
AT 92,5:2.87558,-5.88073,-0.48369 B 67,1 S, 1
AT 93,5:2.03490,-4.59334,-1.38733 B 67,1 S, 1
AT 94,5:3.39083,-4.17892,-0.28095 B 67,1 S, 1
AT 95,5:0.70609,-6.71081,0.62223 B 68,1 S, 1
AT 96,5:-0.40577,-5.56767,1.40446 B 68,1 S, 1
AT 97,5:-0.18882,-5.51912,-0.35591 B 68,1 S, 1
AT 98,5:2.63151,-6.01468,2.11696 B 69,1 S, 1
AT 99,5:3.11964,-4.29688,2.23993 B 69,1 S, 1
AT 100,5:1.57388,-4.82900,2.96303 B 69,1 S, 1
AT 101,5:4.93659,1.39980,0.44980 B 71,1 S, 1
AT 102,5:4.85523,1.22892,2.26861 B 71,1 S, 1
AT 103,5:6.80777,-0.26555,2.27337 B 72,1 S, 1
AT 104,5:7.29591,0.91031,0.96017 B 72,1 S, 1
AT 105,5:6.37387,-0.62605,-0.75825 B 73,1 S, 1
AT 106,5:7.24167,-1.75928,0.34222 B 73,1 S, 1
AT 107,5:4.58405,-2.17391,-0.21105 B 74,1 S, 1
AT 108,5:5.15354,-2.35007,1.49609 B 74,1 S, 1
FIX DIS 1 56 R 4.000 K 10.000
FIX DIS 2 55 R 4.000 K 10.000
}
{PCM d=3.5A WCCpBr2(OCH2tBu)2
NA 108
SS MIN 1Dimer structure of C
FL EINT4 UV1
AT 1,31:-2.08677,0.37481,-1.58301 B 4,1 10,1 16,2 2,1 3,1 C 0.741
AT 2,34:-1.34676,-0.10292,0.84295 B 1,1 C -0.196
AT 3,13:-2.06288,0.82044,-4.10698 B 1,1 C -0.197
AT 4,35:-1.70393,2.13699,-1.35327 B 1,1 5,1 21,1 22,1 C -0.050
AT 5,1:-0.71096,3.16299,-1.39650 B 4,1 6,1 23,1 24,1 C 0.107
AT 6,1:-1.36432,4.56849,-1.40874 B 5,1 7,1 8,1 9,1
AT 7,1:-2.34012,4.72072,-0.22342 B 6,1 25,1 26,1 27,1
AT 8,1:-0.25985,5.63896,-1.29355 B 6,1 28,1 29,1 30,1
AT 9,1:-2.12845,4.78834,-2.73210 B 6,1 31,1 32,1 33,1
AT 10,35:-1.78641,-1.37741,-1.96275 B 1,1 11,1 34,1 35,1 C -0.050
AT 11,1:-0.83547,-2.35883,-2.37749 B 10,1 12,1 36,1 37,1 C 0.107
AT 12,1:-1.53259,-3.69997,-2.71686 B 11,1 13,1 14,1 15,1
AT 13,1:-2.38955,-4.18249,-1.52846 B 12,1 38,1 39,1 40,1
AT 14,1:-0.45656,-4.75940,-3.02903 B 12,1 41,1 42,1 43,1
AT 15,1:-2.43558,-3.52894,-3.95737 B 12,1 44,1 45,1 46,1
AT 16,2:-3.95129,0.37884,-1.33492 B 1,2 17,1 20,1 C -0.063
AT 17,1:-4.80672,1.59915,-1.16933 B 16,1 18,1 47,1 48,1
AT 18,1:-6.17999,1.15364,-1.67762 B 17,1 19,1 49,1 50,1
AT 19,1:-6.25590,-0.29793,-1.19579 B 18,1 20,1 51,1 52,1
AT 20,1:-4.83793,-0.82660,-1.43826 B 16,1 19,1 53,1 54,1
AT 21,20:-2.03200,2.38321,-1.80244 B 4,1 C -0.100
AT 22,20:-1.81436,2.20000,-0.75667 B 4,1 C -0.100
AT 23,5:-0.10266,2.99861,-2.31721 B 5,1
AT 24,5:-0.03095,3.03184,-0.52479 B 5,1
AT 25,5:-2.74579,5.75600,-0.15982 B 7,1
AT 26,5:-3.21151,4.03449,-0.31073 B 7,1
AT 27,5:-1.84134,4.49166,0.74401 B 7,1
AT 28,5:-0.67960,6.66879,-1.35644 B 8,1
AT 29,5:0.27769,5.56617,-0.32221 B 8,1
AT 30,5:0.49491,5.53439,-2.10605 B 8,1
AT 31,5:-2.58932,5.80158,-2.77133 B 9,1
AT 32,5:-1.45225,4.69447,-3.61224 B 9,1
AT 33,5:-2.95139,4.05089,-2.86576 B 9,1
AT 34,20:-1.88082,-1.63056,-1.41620 B 10,1 C -0.100
AT 35,20:-2.14064,-1.44997,-2.45231 B 10,1 C -0.100
AT 36,5:-0.08056,-2.48094,-1.56877 B 11,1
AT 37,5:-0.30049,-1.95036,-3.26736 B 11,1
AT 38,5:-2.81541,-5.19425,-1.71653 B 13,1
AT 39,5:-1.79273,-4.23567,-0.59160 B 13,1
AT 40,5:-3.24612,-3.50004,-1.33283 B 13,1
AT 41,5:-0.91209,-5.73425,-3.31689 B 14,1
AT 42,5:0.20250,-4.43635,-3.86688 B 14,1
AT 43,5:0.19142,-4.94956,-2.14518 B 14,1
AT 44,5:-2.92883,-4.48813,-4.23546 B 15,1
AT 45,5:-3.24438,-2.78395,-3.78303 B 15,1
AT 46,5:-1.85169,-3.18425,-4.84109 B 15,1
AT 47,5:-4.84801,1.85206,-0.08438 B 17,1
AT 48,5:-4.40122,2.46598,-1.73793 B 17,1
AT 49,5:-6.20094,1.17829,-2.79403 B 18,1
AT 50,5:-7.01253,1.79037,-1.29437 B 18,1
AT 51,5:-6.48307,-0.30912,-0.10239 B 19,1
AT 52,5:-7.03884,-0.89623,-1.71966 B 19,1
AT 53,5:-4.53906,-1.60538,-0.70003 B 20,1
AT 54,5:-4.73724,-1.23567,-2.47001 B 20,1
AT 55,31:2.07875,-0.36689,1.54530 B 58,1 64,1 70,2 56,1 57,1 S, 1 C 0.741
AT 56,34:1.33879,0.13855,-0.87414 B 55,1 S, 1 C -0.196
AT 57,13:2.06244,-0.82018,4.06839 B 55,1 S, 1 C -0.197
AT 58,35:1.76119,1.37552,1.95675 B 55,1 59,1 75,1 76,1 S, 1 C -0.050
AT 59,1:0.80678,2.35301,2.37366 B 58,1 60,1 77,1 78,1 S, 1 C 0.107
AT 60,1:1.50816,3.67707,2.76755 B 59,1 61,1 62,1 63,1 S, 1
AT 61,1:2.42207,4.16445,1.62376 B 60,1 79,1 80,1 81,1 S, 1
AT 62,1:0.43744,4.74959,3.05255 B 60,1 82,1 83,1 84,1 S, 1
AT 63,1:2.35091,3.47273,4.04487 B 60,1 85,1 86,1 87,1 S, 1
AT 64,35:1.71869,-2.13095,1.29749 B 55,1 65,1 88,1 89,1 S, 1 C -0.050
AT 65,1:0.73473,-3.16493,1.35344 B 64,1 66,1 90,1 91,1 S, 1 C 0.107
AT 66,1:1.39763,-4.56452,1.42307 B 65,1 67,1 68,1 69,1 S, 1
AT 67,1:2.38520,-4.75441,0.25367 B 66,1 92,1 93,1 94,1 S, 1
AT 68,1:0.30182,-5.64658,1.33788 B 66,1 95,1 96,1 97,1 S, 1
AT 69,1:2.15487,-4.72844,2.75854 B 66,1 98,1 99,1 100,1 S, 1
AT 70,2:3.94233,-0.34531,1.29045 B 55,2 71,1 74,1 S, 1 C -0.063
AT 71,1:4.84438,0.82558,1.54249 B 70,1 72,1 101,1 102,1 S, 1
AT 72,1:6.19964,0.18098,1.84328 B 71,1 73,1 103,1 104,1 S, 1
AT 73,1:6.21846,-1.01151,0.88263 B 72,1 74,1 105,1 106,1 S, 1
AT 74,1:4.78072,-1.53971,0.94389 B 70,1 73,1 107,1 108,1 S, 1
AT 75,20:2.10425,1.43926,2.45511 B 58,1 S, 1 C -0.100
AT 76,20:1.86598,1.63990,1.41731 B 58,1 S, 1 C -0.100
AT 77,5:0.24308,1.92582,3.23659 B 59,1 S, 1
AT 78,5:0.07769,2.50770,1.54669 B 59,1 S, 1
AT 79,5:2.85708,5.16497,1.84760 B 61,1 S, 1
AT 80,5:3.27429,3.47059,1.44792 B 61,1 S, 1
AT 81,5:1.86351,4.24495,0.66518 B 61,1 S, 1
AT 82,5:0.89593,5.70833,3.38622 B 62,1 S, 1
AT 83,5:-0.16208,4.97467,2.14334 B 62,1 S, 1
AT 84,5:-0.26841,4.41959,3.84857 B 62,1 S, 1
AT 85,5:2.85157,4.41773,4.35624 B 63,1 S, 1
AT 86,5:1.72061,3.13135,4.89744 B 63,1 S, 1
AT 87,5:3.15044,2.71231,3.89972 B 63,1 S, 1
AT 88,20:1.81764,-2.18480,0.69805 B 64,1 S, 1 C -0.100
AT 89,20:2.06081,-2.37782,1.73571 B 64,1 S, 1 C -0.100
AT 90,5:0.06690,-3.06584,0.46870 B 65,1 S, 1
AT 91,5:0.11153,-2.97733,2.25947 B 65,1 S, 1
AT 92,5:2.79575,-5.78949,0.23076 B 67,1 S, 1
AT 93,5:1.89610,-4.56143,-0.72663 B 67,1 S, 1
AT 94,5:3.25280,-4.06236,0.32967 B 67,1 S, 1
AT 95,5:0.72756,-6.67006,1.44696 B 68,1 S, 1
AT 96,5:-0.46330,-5.51513,2.13670 B 68,1 S, 1
AT 97,5:-0.22451,-5.61663,0.35798 B 68,1 S, 1
AT 98,5:2.61654,-5.73862,2.84234 B 69,1 S, 1
AT 99,5:2.97723,-3.98522,2.86444 B 69,1 S, 1
AT 100,5:1.47407,-4.59895,3.63054 B 69,1 S, 1
AT 101,5:4.89370,1.43503,0.61033 B 71,1 S, 1
AT 102,5:4.47441,1.45899,2.37968 B 71,1 S, 1
AT 103,5:6.22216,-0.18741,2.89740 B 72,1 S, 1
AT 104,5:7.05599,0.88106,1.69497 B 72,1 S, 1
AT 105,5:6.44497,-0.64709,-0.14844 B 73,1 S, 1
AT 106,5:6.97754,-1.78361,1.15289 B 73,1 S, 1
AT 107,5:4.44899,-1.99252,-0.01850 B 74,1 S, 1
AT 108,5:4.66552,-2.28500,1.76461 B 74,1 S, 1
FIX DIS 2 55 R 3.500 K 10.000
FIX DIS 1 56 R 3.500 K 10.000
}
{PCM d=3.0A WCCpBr2(OCH2tBu)2
NA 108
SS MIN 1Dimer structure of C
FL EINT4 UV1
AT 1,31:-1.87665,0.29441,-1.44839 B 4,1 10,1 16,2 2,1 3,1 C 0.741
AT 2,34:-1.14383,-0.15283,0.99467 B 1,1 C -0.196
AT 3,13:-1.86542,0.73423,-3.97733 B 1,1 C -0.197
AT 4,35:-1.53272,2.07474,-1.26521 B 1,1 5,1 21,1 22,1 C -0.050
AT 5,1:-0.58319,3.13996,-1.37202 B 4,1 6,1 23,1 24,1 C 0.107
AT 6,1:-1.28779,4.52119,-1.37926 B 5,1 7,1 8,1 9,1
AT 7,1:-2.25691,4.64531,-0.18534 B 6,1 25,1 26,1 27,1
AT 8,1:-0.22683,5.63659,-1.28563 B 6,1 28,1 29,1 30,1
AT 9,1:-2.07499,4.70498,-2.69491 B 6,1 31,1 32,1 33,1
AT 10,35:-1.58207,-1.45615,-1.85986 B 1,1 11,1 34,1 35,1 C -0.050
AT 11,1:-0.65580,-2.44132,-2.32771 B 10,1 12,1 36,1 37,1 C 0.107
AT 12,1:-1.38901,-3.72933,-2.78258 B 11,1 13,1 14,1 15,1
AT 13,1:-2.33694,-4.23889,-1.67792 B 12,1 38,1 39,1 40,1
AT 14,1:-0.35035,-4.82307,-3.10277 B 12,1 41,1 42,1 43,1
AT 15,1:-2.21112,-3.44296,-4.05819 B 12,1 44,1 45,1 46,1
AT 16,2:-3.74173,0.28239,-1.20148 B 1,2 17,1 20,1 C -0.063
AT 17,1:-4.61461,1.49636,-1.08703 B 16,1 18,1 47,1 48,1
AT 18,1:-5.96101,1.03040,-1.64534 B 17,1 19,1 49,1 50,1
AT 19,1:-6.04595,-0.41067,-1.13391 B 18,1 20,1 51,1 52,1
AT 20,1:-4.61502,-0.93324,-1.29871 B 16,1 19,1 53,1 54,1
AT 21,20:-1.89448,2.30514,-1.69649 B 4,1 C -0.100
AT 22,20:-1.60859,2.14190,-0.66326 B 4,1 C -0.100
AT 23,5:-0.01313,2.98599,-2.31849 B 5,1
AT 24,5:0.14676,3.05565,-0.53635 B 5,1
AT 25,5:-2.68742,5.66995,-0.11346 B 7,1
AT 26,5:-3.11188,3.93863,-0.26614 B 7,1
AT 27,5:-1.74484,4.42468,0.77629 B 7,1
AT 28,5:-0.68730,6.64762,-1.36639 B 8,1
AT 29,5:0.31210,5.60515,-0.31339 B 8,1
AT 30,5:0.53110,5.54724,-2.09701 B 8,1
AT 31,5:-2.58834,5.69296,-2.72683 B 9,1
AT 32,5:-1.40366,4.64889,-3.58198 B 9,1
AT 33,5:-2.85932,3.92605,-2.82363 B 9,1
AT 34,20:-1.65163,-1.71458,-1.31146 B 10,1 C -0.100
AT 35,20:-1.95716,-1.52533,-2.33390 B 10,1 C -0.100
AT 36,5:0.08621,-2.65042,-1.52537 B 11,1
AT 37,5:-0.09370,-1.99092,-3.17953 B 11,1
AT 38,5:-2.78533,-5.22257,-1.94569 B 13,1
AT 39,5:-1.80435,-4.36183,-0.70996 B 13,1
AT 40,5:-3.17976,-3.53557,-1.49938 B 13,1
AT 41,5:-0.83393,-5.74217,-3.50539 B 14,1
AT 42,5:0.38936,-4.47405,-3.85893 B 14,1
AT 43,5:0.21292,-5.12680,-2.19335 B 14,1
AT 44,5:-2.74115,-4.35581,-4.41377 B 15,1
AT 45,5:-2.98578,-2.66180,-3.88721 B 15,1
AT 46,5:-1.56136,-3.08866,-4.89066 B 15,1
AT 47,5:-4.70238,1.76573,-0.00883 B 17,1
AT 48,5:-4.19887,2.35835,-1.65447 B 17,1
AT 49,5:-5.93355,1.03018,-2.76190 B 18,1
AT 50,5:-6.81388,1.66845,-1.31222 B 18,1
AT 51,5:-6.32270,-0.39853,-0.05201 B 19,1
AT 52,5:-6.80005,-1.02772,-1.67799 B 19,1
AT 53,5:-4.34064,-1.68206,-0.52078 B 20,1
AT 54,5:-4.47006,-1.37644,-2.31082 B 20,1
AT 55,31:1.87448,-0.28790,1.43656 B 58,1 64,1 70,2 56,1 57,1 S, 1 C 0.741
AT 56,34:1.14025,0.17933,-1.00180 B 55,1 S, 1 C -0.196
AT 57,13:1.87051,-0.72898,3.96550 B 55,1 S, 1 C -0.197
AT 58,35:1.56779,1.45458,1.87473 B 55,1 59,1 75,1 76,1 S, 1 C -0.050
AT 59,1:0.63735,2.43599,2.34250 B 58,1 60,1 77,1 78,1 S, 1 C 0.107
AT 60,1:1.36780,3.71825,2.81763 B 59,1 61,1 62,1 63,1 S, 1
AT 61,1:2.33617,4.22939,1.73086 B 60,1 79,1 80,1 81,1 S, 1
AT 62,1:0.32865,4.81563,3.12461 B 60,1 82,1 83,1 84,1 S, 1
AT 63,1:2.16262,3.42449,4.10868 B 60,1 85,1 86,1 87,1 S, 1
AT 64,35:1.54586,-2.06843,1.23606 B 55,1 65,1 88,1 89,1 S, 1 C -0.050
AT 65,1:0.60142,-3.13604,1.36042 B 64,1 66,1 90,1 91,1 S, 1 C 0.107
AT 66,1:1.31110,-4.51425,1.39111 B 65,1 67,1 68,1 69,1 S, 1
AT 67,1:2.27522,-4.65845,0.19611 B 66,1 92,1 93,1 94,1 S, 1
AT 68,1:0.25314,-5.63428,1.32553 B 66,1 95,1 96,1 97,1 S, 1
AT 69,1:2.11027,-4.66587,2.70365 B 66,1 98,1 99,1 100,1 S, 1
AT 70,2:3.73846,-0.25389,1.18423 B 55,2 71,1 74,1 S, 1 C -0.063
AT 71,1:4.63627,0.91209,1.47262 B 70,1 72,1 101,1 102,1 S, 1
AT 72,1:5.98450,0.26384,1.79531 B 71,1 73,1 103,1 104,1 S, 1
AT 73,1:6.02265,-0.91679,0.82060 B 72,1 74,1 105,1 106,1 S, 1
AT 74,1:4.58461,-1.44490,0.84525 B 70,1 73,1 107,1 108,1 S, 1
AT 75,20:1.93268,1.51624,2.35736 B 58,1 S, 1 C -0.100
AT 76,20:1.64718,1.72238,1.33207 B 58,1 S, 1 C -0.100
AT 77,5:0.06271,1.97884,3.18231 B 59,1 S, 1
AT 78,5:-0.09183,2.65686,1.53138 B 59,1 S, 1
AT 79,5:2.78988,5.20605,2.01485 B 61,1 S, 1
AT 80,5:3.17478,3.52089,1.55230 B 61,1 S, 1
AT 81,5:1.81654,4.36782,0.75799 B 61,1 S, 1
AT 82,5:0.80902,5.72899,3.54385 B 62,1 S, 1
AT 83,5:-0.21386,5.13020,2.20641 B 62,1 S, 1
AT 84,5:-0.42818,4.46535,3.86303 B 62,1 S, 1
AT 85,5:2.69221,4.33303,4.47574 B 63,1 S, 1
AT 86,5:1.49367,3.07460,4.92769 B 63,1 S, 1
AT 87,5:2.93476,2.63828,3.95321 B 63,1 S, 1
AT 88,20:1.60484,-2.12685,0.63143 B 64,1 S, 1 C -0.100
AT 89,20:1.92375,-2.30056,1.65256 B 64,1 S, 1 C -0.100
AT 90,5:-0.13352,-3.06673,0.52809 B 65,1 S, 1
AT 91,5:0.03472,-2.96873,2.30650 B 65,1 S, 1
AT 92,5:2.69856,-5.68669,0.13376 B 67,1 S, 1
AT 93,5:1.76352,-4.44243,-0.76691 B 67,1 S, 1
AT 94,5:3.13530,-3.95764,0.27198 B 67,1 S, 1
AT 95,5:0.71701,-6.64217,1.42397 B 68,1 S, 1
AT 96,5:-0.50051,-5.53097,2.13922 B 68,1 S, 1
AT 97,5:-0.29187,-5.62286,0.35600 B 68,1 S, 1
AT 98,5:2.62360,-5.65304,2.75528 B 69,1 S, 1
AT 99,5:2.89629,-3.88371,2.80427 B 69,1 S, 1
AT 100,5:1.44765,-4.58707,3.59553 B 69,1 S, 1
AT 101,5:4.70573,1.53679,0.55191 B 71,1 S, 1
AT 102,5:4.25188,1.53009,2.31435 B 71,1 S, 1
AT 103,5:5.98459,-0.11776,2.84500 B 72,1 S, 1
AT 104,5:6.84406,0.96513,1.67369 B 72,1 S, 1
AT 105,5:6.27064,-0.53972,-0.20095 B 73,1 S, 1
AT 106,5:6.77593,-1.69248,1.09684 B 73,1 S, 1
AT 107,5:4.27415,-1.88845,-0.12846 B 74,1 S, 1
AT 108,5:4.45378,-2.19690,1.65728 B 74,1 S, 1
FIX DIS 1 56 R 3.040 K 10.000
FIX DIS 2 55 R 3.040 K 10.000
}
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