#BAHZEP1013850328 16 9 0 0 0 1 3 15 15 0 36132100000010000000000084 6609 7318 7485 6908 6224 6472333222 2 1 2 2 2 2 0187 2P-1 140 R=0.0420 211 0121 0112 0 C 68H 23BR121 BR1 32550 34132 15852 C1 8140 19960 30120 C2 7060 10170 15440 C3 -17260 34450 39690 C4 11560 2410 47700 C5 -7140 -5300 31030 C6 -31370 19010 55360 H21 1400 20500 6100 H22 24700 4600 6000 H31 -21800 44700 28500 H32 -15900 43800 44000 H51 -23100 -2000 30700 H52 100 -19600 30000 H61 -45900 19600 53800 H62 -40900 20600 70200 C4A -11560 -2410 52300 C5A 7140 5300 68970 C6A 31370 -19010 44640 C1A -8140 -19960 69880 C2A -7060 -10170 84560 H51A 23100 2000 69300 H52A -100 19600 70000 C3A 17260 -34450 60310 H61A 45900 -19600 46200 H62A 40900 -20600 29800 BR1A -32550 -34132 84148 H21A -1400 -20500 93900 H22A -24700 -4600 94000 H31A 21800 -44700 71500 H32A 15900 -43800 56000 2 3 6 2 216 4 3 3 4 4 6 6 7 7 5 5 5161717171818181920202323 71619201923 #BALFEZ 13820329 102 9 0 0 68 1 5119119 0434132100000000000000100081 10487 28961 29579 12072 10369 8314333222 9 812 3 5 4 0151 2P-1 440 R=0.0720 The correct coordinates for C43 have been supplied by the author . 211 0121 0112 0 C 68CU152N 68O 68S 102 CU1 91860 107650 105670 CU2 93830 94320 101970 CU3 86210 98020 92350 CU4 118570 100310 54410 CU5 98750 91590 44510 CU6 106400 102510 45180 CU7 64130 54090 -340 CU8 61220 42670 -2500 CU9 54280 52940 8430 CU10 45830 55490 47060 CU11 64470 45600 45900 CU12 63750 54830 57330 S1 119830 108020 106000 S2 78100 105980 97990 S3 86160 102000 108020 S4 101640 93980 38670 S5 126600 103880 50440 S6 117380 91410 50060 S7 63020 44700 6060 S8 67270 58670 8620 S9 76120 46610 -3880 S10 80020 49560 53410 S11 56980 61370 55340 S12 58710 49950 41350 N1 102260 114350 111160 N2 105370 88860 103150 N3 91220 96820 85700 N4 123960 104450 62580 N5 83450 86990 42680 N6 98420 108760 44180 N7 61420 58160 -4420 N8 54260 35370 -8770 N9 40510 55650 12900 N10 27930 57280 44260 N11 65870 37400 41900 N12 62920 55880 64690 C1 114020 114160 110710 C2 82330 110680 96490 C3 96740 103540 114200 C4 85740 94390 35140 C5 126850 110680 55080 C6 112740 89450 54220 C7 50590 40670 5610 C8 58580 64750 10560 C9 71640 44340 -10760 C10 82380 44960 55720 C11 44900 64810 59190 C12 47980 45840 35230 N13 95330 43910 57357 C13 106031 44933 55606 C14 116529 40718 55284 O1 121078 40968 60357 C15 110808 39967 62118 C16 100034 44041 62506 N14 48444 70078 63251 C17 61074 72779 64354 C18 61557 78168 67824 O2 57275 80031 72559 C19 44645 77812 71622 C20 44244 72212 68528 N15 51981 44429 30702 C21 63000 46950 30510 C22 73347 43230 29179 O3 69858 38328 23878 C23 59314 35911 24290 C24 48149 39359 25627 N16 85042 93132 29908 C25 96760 91522 27224 C26 93567 89558 21701 O4 84828 92522 19989 C27 73278 93888 22199 C28 75524 96307 27796 N17 137886 113473 56077 C29 150346 110596 55106 C30 161358 114597 59329 O5 160849 119381 59052 C31 148731 122145 59929 C32 137240 118416 55851 N18 121341 86201 55555 C33 132446 83580 53048 C34 144228 86064 56810 O6 146014 85608 61655 C35 135295 88448 64136 C36 122465 86108 60682 N19 122441 118467 113216 C37 118802 124090 115592 C38 125280 127154 113992 O7 138572 126607 115130 C39 142265 121075 112453 C40 136452 117944 113996 N20 72233 113195 94703 C41 72937 115667 91441 C42 61923 113903 86893 O8 50096 115031 88451 C43 48695 112396 91324 C44 59671 113966 96058 N21 90799 105236 118497 C45 97113 108512 124135 C46 88691 113292 127006 O9 76636 111462 126565 C47 69986 98739 21160 C48 77144 104031 117997 N22 55270 36759 6897 C49 47566 31579 3783 C50 50704 28334 6176 O10 64540 27502 7559 C51 71858 32172 10318 C52 69412 35816 8560 N23 65595 69350 13674 C53 79512 69432 16391 C54 87654 70715 14060 O11 84423 76071 14473 C55 70860 75785 11722 C56 62067 74486 13875 N24 81739 42642 -13529 C57 95194 44452 -10713 C58 101920 44706 -14638 O12 101870 39653 -19363 C59 88895 37911 -22104 CU2A 106170 105680 98030 CU3A 113790 101980 107650 CU1A 108140 92350 94330 S1A 80170 91980 94000 S2A 121900 94020 102010 S3A 113840 98000 91980 C2A 117670 89320 103510 C3A 103260 96460 85800 N2A 94630 111140 96850 N3A 108780 103180 114300 N1A 97740 85650 88840 C1A 85980 85840 89290 N20A 127767 86805 105297 N21A 109201 94764 81503 N19A 77559 81533 86784 C41A 127063 84333 108559 C44A 140329 86034 103942 C45A 102887 91488 75865 C48A 122856 95969 82003 C37A 81198 75910 84408 C40A 63548 82056 86004 C42A 138077 86097 113107 C43A 151305 87604 108676 C46A 111309 86708 72994 C38A 74720 72846 86008 C39A 57735 78925 87547 O8A 149904 84969 111549 O9A 123364 88538 73435 O7A 61428 73393 84870 CU5A 101250 108410 55490 CU6A 93600 97490 54820 CU4A 81430 99690 45590 C4A 114260 105610 64860 C5A 73150 89320 44920 C6A 87260 110550 45780 N4A 76040 95550 37420 N5A 116550 113010 57320 N6A 101580 91240 55820 S4A 98360 106020 61330 S6A 82620 108590 49940 S5A 73400 96120 49560 N16A 114958 106868 70092 N17A 62114 86527 43923 N18A 78659 113799 44445 C25A 103240 108478 72776 C28A 124476 103693 72204 C29A 49654 89404 44894 C32A 62760 81584 44149 C33A 67554 116420 46952 C36A 77535 113892 39318 C26A 106433 110442 78299 C27A 126722 106112 77801 C30A 38642 85403 40671 C31A 51269 77855 40071 C34A 55772 113936 43190 C35A 64705 111552 35864 O4A 115172 107478 80011 C47A 130014 101261 78840 O5A 39151 80619 40948 O6A 53986 114392 38345 CU8A 38780 57330 2500 CU9A 45720 47060 -8430 CU7A 35870 45910 340 C7A 49410 59330 -5610 C8A 41420 35250 -10560 C9A 28360 55660 10760 N7A 38580 41840 4420 N8A 45740 64630 8770 N9A 59490 44350 -12900 S7A 36980 55300 -6060 S9A 23880 53390 3880 S8A 32730 41330 -8620 N22A 44730 63241 -6897 N23A 34405 30650 -13674 N24A 18261 57358 13529 C49A 52434 68421 -3783 C52A 30588 64184 -8560 C53A 20488 30568 -16391 C56A 37933 25514 -13875 C57A 4806 55548 10713 C50A 49296 71666 -6176 C51A 28142 67828 -10318 C54A 12346 29285 -14060 C55A 29140 24215 -11722 C58A -1920 55294 14638 O10A 35460 72498 -7559 O11A 15577 23929 -14473 O12A -1870 60347 19363 C59A 11105 62089 22104 CU11A 35530 54400 54100 CU12A 36250 45170 42670 CU10A 54170 44510 52940 C10A 17620 55040 44280 C11A 55100 35190 40810 C12A 52020 54160 64770 N10A 72070 42720 55740 N11A 34130 62600 58100 N12A 37080 44120 35310 S10A 19980 50440 46590 S12A 41290 50050 58650 S11A 43020 38630 44660 N13A 4670 56090 42643 N14A 51556 29922 36749 N15A 48019 55571 69298 C13A -6031 55067 44394 C16A -34 55959 37494 C17A 38926 27221 35646 C20A 55756 27788 31472 C21A 37000 53050 69490 C24A 51851 60641 74373 C14A -16529 59282 44716 C15A -10808 60033 37882 C18A 38443 21832 32176 C19A 55355 22188 28378 C22A 26653 56770 70821 C23A 40686 64089 75710 O1A -21078 59032 39643 O2A 42725 19969 27441 O3A 30142 61672 76122 2 3 1 5 6 4 8 9 7 11 12 10 1 1 1 5 4 4 8 7 7 11 10 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 46 49 50 51 52 49 47 55 56 57 58 55 48 61 62 63 64 61 40 67 68 69 70 67 41 73 74 75 76 73 42 79 80 81 82 79 37 85 86 87 88 85 38 91 92 93 94 91 39 97 98 99 71 97 43103 104105106103 44109110111112109 45115116117118 1 1 2 2 2 3 26 27 38 39122 123126127131132132133133134134135136137139140141143144 4 4 5 28 29 30 40 41 42149149150152153154161161162162163163164165166167168169170171172174 7 7 8 31 32 33 43 44 45180180181183184185192192193193194195196197198199200202204207 10 10 11 34 35 36 46 47 48209209210212213214221221222222223223224225226227228 229230232234 2121 2 15 3122 3120 3123 3 14 5150 5 18 6151 6149 6 16 6 17 8181 8 21 9182 9180 9 19 9 20 11210 11 24 12211 12209 12 22 12 23 13120 13121 14120 15121 25 37 53 54 59 60 65 66 71 72 77 78 83 84 89 90 95 96 107108113114120122120121120125120128121122121124121129122123122124122125124126 125127130131142146145148149151149150149156150151150158150157151160151159151155 152158153160154159171176173178175179180182180181180187181182181189181188182191 182190182186183189184191185190201205203206209211209210209216210211210218210217 211220211219211215212218213220214219231236233237235238 #BORYEM 13830901 36 9172 0 44 1 5 78 0 0 96132100000000000000100082 5434 26129 26314 12024 9786 8606333222 1 2 3 1 1 1 0161 2P-1 640 R=0.0570 Molecular geometry, averaged over three independent molecules, is in th e paper. R.E.Marsh (Acta Cryst. B51,897,1995) suggests that the correct space gr oup is R-3 with Z=6. Cell constant b is 26.129(2) not 36.129(2). 211 0121 0112 0 C 68O 68N 68S 102I 140 I1 32640 30523 50780 I2 12300 49228 79745 I3 81840 20243 69465 S1 -19800 47250 64970 S2 35800 32090 25880 S3 94400 21480 35160 S4 15000 17700 52770 S5 109800 -6170 67930 S6 159300 13690 78430 S7 137800 64970 17750 S8 58100 25940 -6140 S9 19200 35180 13650 O1 -21900 44100 37700 O2 39800 -6370 55920 O3 116100 37680 -6450 N1 -5900 40490 43610 N2 29400 34100 36200 N3 76800 24410 27590 N4 50500 3120 59520 N5 92400 2090 65920 N6 149000 3110 75550 N7 109000 43600 3200 N8 72900 36160 2080 N9 25200 27380 3130 C1 -47500 49400 69150 C2 -14300 39980 63540 C3 -33100 46160 57820 C4 -13800 43480 53360 C5 -23500 43540 47780 C6 -7200 40990 38900 C7 11400 37450 34900 C8 11300 36760 29390 C9 43100 31160 32090 C10 62400 27480 32240 C11 70500 26320 36880 C12 93900 21060 28310 C13 110300 17270 23800 C14 106000 16590 18320 C15 122000 13000 14240 C16 142800 10200 15640 C17 146000 11160 21230 C18 131900 14740 25590 C19 -15400 19490 50700 C20 22500 23480 59970 C21 8900 11740 53910 C22 32700 9760 56390 C23 29000 4360 56490 C24 53800 -2090 59090 C25 76900 -2530 62640 C26 82500 -7350 63210 C27 111200 900 68820 C28 131100 4800 72540 C29 133400 10360 73620 C30 164400 7340 78880 C31 186900 6840 82750 C32 205900 10960 85510 C33 225200 10050 88830 C34 226800 5390 89760 C35 207300 1400 87210 C36 188000 1990 83300 C37 165400 69000 19700 C38 137000 63540 23400 C39 145100 57810 11700 C40 123800 53630 10100 C41 127700 47720 4370 C42 105700 38810 -2200 C43 86300 34640 -2600 C44 80300 29300 -7440 C45 58200 32080 960 C46 41100 32000 4650 C47 40500 37030 10630 C48 14100 28390 7350 C49 -3700 23960 6600 C50 -20100 25570 10910 C51 -35600 21130 9810 C52 -36500 15380 5270 C53 -21400 14560 1460 C54 -5100 18560 1910 0 0 0253235435053616871304866293134474952656770 0 4 42728163031 53334 636373839 4037 0 7 74546194849 85152 9545556575855 010106364226667116970127273747576731733 18362051215423692472414259607778 #BORYEM0173960716 15 9 0 0 0 3 5 26 0 0 34132100000000000000000095 26129 26129 26129 11953 11953 11953333222 0 0 0 0 0 0 0161148R-3r 640 R=0.0570 211 0121 0112 0112 0211 0121 0121 0112 0211 0 C 68I 140N 68O 68S 102 I1 12330 32610 81820 S1 64250 90150 58130 O1 122310 155800 115910 N1 70950 107130 73040 C1 146600 215580 166250 C2 133260 191080 144960 C3 123320 171110 127640 C4 88590 123380 86030 C5 56950 89040 57880 C6 29740 66630 40260 C7 -10530 13420 -3870 C8 -22120 -7790 -20750 C9 -45940 -24750 -35970 S2 119970 184930 137700 S3 5530 40730 19200 N2 105870 149470 109010 N3 22900 50410 26040 C10 113960 177490 137440 C11 113810 167260 123720 C12 107490 146340 105370 C13 88170 117540 80780 C14 36900 69060 41630 C15 6660 35050 13980 C16 -6570 11960 -4690 C17 -42330 -26780 -36970 C18 -31490 -5950 -20580 0 920 814141620 41523242518232022 0 6 0 2 917111211 719 82110221326 #CLEOZP1013810811 37 9 84 0 0 1 6 83 0 0 83132200000030000000000077 10500 10490 10761 110 110 1089333001 4 4 4 2 2 2 0 0 1P1 340 R=0.0677 Dx given as 1.27, we find 1.43. H101,H1122 deleted for suspected coordi nate errors. 211 0121 0112 0 C 68H 23CL 99N 68O 68P 105 P1 23430 42870 520 O1 30850 33960 -6700 C1 33700 36970 -17980 C2 18530 31380 -31330 C3 10270 39600 -27210 N1 8480 39370 -14680 O2 35010 59260 12290 N2 15920 33280 7890 C4 2810 17160 -2020 C5 -12210 17540 -3300 C6 26510 39500 25910 C7 20480 47910 31380 CL1 -28560 -2120 -15460 CL2 33640 57290 53450 P2 37790 99650 24160 O3 46540 116170 26080 C8 43260 115630 11290 C9 49370 106580 4070 C10 41020 89860 -350 N3 41280 88490 12920 O4 20960 94770 19520 N4 47210 101910 41200 C11 63400 104560 47510 C12 62890 89820 45730 C13 41030 105950 52510 C14 32240 90890 49880 CL3 82660 92610 53170 CL4 23300 95500 62670 P3 81020 57210 91160 O5 64420 49480 76120 C15 65000 46620 62030 C16 73960 61870 63690 C17 90790 70360 76390 N5 92200 72300 91120 O6 85480 45230 91290 N6 78890 64620 106050 C18 76240 77770 109430 C19 90960 92850 122840 C20 74920 54360 113320 C21 89490 60120 125390 CL5 87970 109120 127030 CL6 85150 46950 133840 H1 39030 30090 -22220 H2 41710 49280 -13030 H3 11010 18940 -36160 H4 20530 33180 -40000 H5 17080 51870 -23740 H6 -1110 34330 -37110 H7 -2990 36770 -15340 H8 1300 12590 -13710 H9 4930 10130 2510 H10 38910 46760 30120 H11 24570 29800 28060 H12 7390 38000 26960 H13 22320 58000 28540 H14 -13110 22000 6220 H15 49200 127620 13550 H16 30730 110330 3810 H17 61700 111490 11920 H18 47870 106860 -6360 H19 46550 83870 -4760 H20 28880 84390 -9240 H21 43950 79840 15030 H22 70740 113750 59270 H23 68360 107910 40670 H24 50560 114690 64540 H25 33120 110840 49170 H26 58090 86430 52300 H27 55770 80620 33730 H28 34520 81800 42510 H29 70730 39830 60140 H30 53190 40500 52220 H31 68750 69090 66540 H32 73570 59990 53000 H33 96990 81620 77760 H34 96190 63360 73190 H35 100660 83880 101910 H36 66990 75610 112090 H37 72630 78920 99210 H38 94500 91510 132780 H39 100110 94850 119910 H40 67110 55840 117360 H41 94180 72700 137200 2 3 4 5 6 1 1 1 8 9 81110121617181920151515222322252426303132333429292936373639 3840 3 3 4 4 5 5 6 9 91111121210171718181919202323252524242631313232333334373738 383940 #FAKRIS0123870922 20 9 0 44 0 4 3 40 0 0 40132200010030000000000086 31430 5492 17726 90 9860 90333020 7 3 3 0 2 0 0120 9Cc 1640 R=0.1240 The monoclinic modification is disordered 211 0121 0112 0211 6121 6112 0211 0101 0112 6211 6101 6112 6 C 68N 68O 68 C1 6390 -59670 -2800 C2 8880 -49180 -7030 C3 7960 -52250 -15380 C4 5450 -69480 -18520 C5 3250 -81280 -13690 C6 4290 -78480 -5950 C7 7000 -56670 5610 C8 5000 -71370 10840 N1 9530 -37960 8080 O1 9930 -35160 16160 C9 18530 21500 26130 C10 16780 2970 30700 C11 17310 4370 38380 C12 19840 21610 42710 C13 21780 39240 38450 C14 21140 37090 30160 C15 17850 19630 17920 C16 20030 38570 13110 N2 15560 3030 14740 O2 14930 2470 6530 C17 -6850 -60390 51980 C18 -8350 -44210 57000 C19 -8440 -49930 64360 C20 -5630 -67620 67670 C21 -3740 -81860 63500 C22 -3920 -77400 55420 C23 -7340 -55470 43620 C24 -5090 -72920 38720 N3 -9620 -38070 41140 O3 -10000 -35430 33340 C25 -18670 19360 23090 C26 -16920 3170 19040 C27 -17490 3370 11010 C28 -20030 22460 7500 C29 -21700 38660 11380 C30 -21000 39640 19370 C31 -18160 20170 31750 C32 -19970 38010 36110 N4 -15660 1610 34740 O4 -15320 1540 42610 2 3 4 5 6 1 1 7 7 9121314151611111717192223242526212127272932333435363131373739 #FAKROY 13870922 31 9 0 0 0 1 4 72 0 0 72132200000030000000000086 7075 7281 15194 7569 7671 8992333222 5 8 5 5 4 8 0122 1P1 440 R=0.1320 211 0121 0112 0 C 68H 23N 68O 68 C1 29500 25520 52600 C2 13130 34340 57750 C3 9970 31780 66810 C4 20770 22920 72140 C5 36600 14690 67690 C6 40950 16780 58280 C7 32610 26480 43140 C8 37840 8830 39750 N1 31700 41210 36500 O1 28270 57880 39360 C9 76090 75830 53120 C10 87540 82940 57180 C11 81050 83050 66930 C12 64680 73550 72300 C13 54060 65190 67800 C14 58840 66300 58150 C15 82430 76940 43120 C16 80460 58690 39960 N2 90280 91060 36620 O2 90960 107650 39280 C17 1500 48700 5430 C18 12470 66160 3300 C19 17470 77080 -5610 C20 11250 70480 -12540 C21 1430 54910 -10430 C22 -4150 42990 -1530 C23 -4430 36820 15190 C24 -23590 24880 18050 N3 3830 34570 21910 O3 22930 43740 19300 C25 50960 98840 5480 C26 42150 116270 3290 C27 46420 126600 -5470 C28 59640 121920 -12550 C29 67630 105250 -10770 C30 64410 93700 -1580 C31 47580 87710 15380 C32 63880 75780 18100 N4 32360 84400 21860 O4 16190 93610 19110 H1 4300 42100 54200 H2 -2100 37100 69900 H3 18100 22400 79000 H4 45000 6800 71500 H5 53200 11500 55400 H6 27800 5800 36600 H7 38300 -2100 45200 H8 50800 11200 35200 H9 100600 88900 53500 H10 89100 90100 69800 H11 60500 72300 79200 H12 41700 58000 71700 H13 50100 60400 55200 H14 74100 48200 45500 H15 93700 55200 37100 H16 72400 60800 35200 H17 16500 70500 8400 H18 25200 89400 -7200 H19 14600 78400 -19100 H20 -2400 50900 -15600 H21 -12000 30800 -200 H22 -29800 27000 12600 H23 -32400 28700 23400 H24 -21100 11100 20100 H25 32700 120700 8200 H26 39900 138800 -7000 H27 63100 130800 -18900 H28 76000 100800 -16000 H29 71900 82100 -100 H30 75700 78800 12800 H31 59800 62000 19600 H32 66900 78700 23700 2 3 4 5 6 1 1 7 7 9121314151611111717192223242526212127272932333435363131373739 2 3 4 5 6 8 8 8121314151618181822232425262828283233343536383838 #HAGPAG 13940315 32 9 92 0 0 1 6 70 0 0 78132100000030000000000093 12937 13429 13489 6014 7459 5870333222 2 2 2 1 1 1 0173 2P-1 440 R=0.0440 R.E.Marsh (Acta Cryst. B51,897,1995) suggests that the correct space gr oup is C2/c with Z=8. 211 0121 0112 0 C 68H 23BR121N 68O 68S 102 BR1 10616 7036 43421 BR2 49743 -22301 73461 S1 -4840 50900 30370 O1 -20230 54430 47590 N1 16900 33490 28950 N2 13520 29730 40440 C1 9460 50860 10220 C2 -170 61940 3480 C3 1160 67570 -8030 C4 12200 61900 -13290 C5 21600 51030 -6790 C6 20460 45490 5060 C7 8170 44400 22650 C8 21870 17600 48300 C9 22000 6190 50390 C10 30420 -5660 57820 C11 38360 -6070 63230 C12 38120 5230 61300 C13 29870 16970 53830 C14 2440 37440 43200 C15 -2500 35540 53810 C16 -13800 44380 55690 C17 -18590 41680 67740 BR3 39394 61055 6589 BR4 260 100916 -23459 S2 54880 76430 19590 O2 70390 81680 2590 N3 33170 79290 21140 N4 36450 83650 9700 C18 40630 70560 39670 C19 50130 65320 46440 C20 48680 60720 58110 C21 37990 60800 63240 C22 28460 66110 56510 C23 29340 71190 44840 C24 41800 75340 27270 C25 28210 87790 1560 C26 27900 78780 -490 C27 19710 82650 -8130 C28 11710 95440 -13140 C29 11920 104500 -11390 C30 20040 100700 -4080 C31 47690 83030 6900 C32 52540 86850 -3810 C33 63870 86240 -5610 C34 68480 90930 -17850 H1 -8760 66120 7420 H2 -6260 76430 -13200 H3 13120 66230 -22490 H4 30020 46630 -10810 H5 28100 37040 10240 H6 30760 -14520 59350 H7 44380 4770 65640 H8 29650 25780 52280 H9 2590 26780 61060 H10 -11970 34630 74410 H11 -24910 38300 68610 H12 -23440 50780 68330 H13 58750 64810 42570 H14 56080 56990 63300 H15 37060 56770 72440 H16 20010 66260 60570 H17 21670 75550 39700 H18 19690 75730 -10030 H19 5640 114630 -15810 H20 20150 107860 -2630 H21 47430 90440 -11050 H22 60640 95900 -23030 H23 75490 83050 -19800 H24 71720 97650 -19720 15171322 614 8 9101112 7 5151617181914 32021223840364529373132333435302838394041 423726434445 8 910111216181921232323313233343539414244464646 620 71329433036 #HAGPAG0123960716 14 9 0 0 0 4 5 23 0 0 31132100000000000000000095 22108 13429 16018 90 13309 90333020 0 0 0 0 0 0 0173 15C2/c 840 R=0.0440 211 0121 0112 0011 0121 0110 6211 6121 6112 0011 6121 6110 6 C 68BR121N 68O 68S 102 BR1 27010 34050 43420 S1 12760 63660 30390 N1 22880 56430 28900 C1 9840 60700 10280 C2 -3420 64120 -8070 C3 7460 58520 -6650 C4 15440 59840 22690 C5 36240 42440 50440 C6 50760 44720 63180 C7 41940 58750 53960 C8 25640 61200 53810 C9 24630 66250 67800 BR2 61600 39310 73460 O1 13600 68140 47500 N2 26950 56720 40370 C10 1680 63600 3520 C11 -580 61380 -13260 C12 12840 58260 5110 C13 35100 52680 48370 C14 44160 38450 57980 C15 49720 54850 61340 C16 22760 60290 43150 C17 20910 65350 55650 8 7 7 71617 01913192223 023 3 4 5 415 8 9 211 618 92010211522 #JOGRUS 13920810 14 9 96 0 0 1 3 20 0 0 24132100000000000000000091 6709 7971 12303 90 90 90333000 1 1 2 1 1 1 0142 2P-1 440 R=0.2700 R.E.Marsh (Acta Cryst. B51, 897, 1995) suggests that the correct space group is I2/m with Z=4. 211 0121 0112 0 C 68N 68O 68 O1 0 32300 56670 N1 0 17850 72920 N2 0 32240 89180 N3 0 46650 72980 N4 0 60790 88860 C1 0 32340 67140 C2 0 18180 83720 C3 0 46560 83600 C4 0 3320 88860 C5 0 20380 49860 O2 50000 82160 6530 N5 50000 68080 22800 N6 50000 81950 39200 N7 50000 96670 22790 N8 50000 110720 38930 C6 50000 81850 17590 C7 50000 67760 33870 C8 50000 96590 33810 C9 50000 53580 39260 C10 50000 68960 -480 6 6 7 6 8 0 2 3 7 11616171618 012131711 4 81418 #JOGRUS0123960716 10 9 0 0 0 4 3 10 0 0 12132100000000000000000095 7971 6709 12303 90 900 90333010 0 0 0 0 0 0 0 0 12I2/m 440 R=0.2700 211 0121 0112 0011 0121 0110 0211 6121 6112 6011 6121 6110 6 C 68N 68O 68 O1 32230 0 56600 N1 17960 0 72860 N2 32100 0 89190 N3 46660 0 72880 N4 60760 0 88900 C1 32100 0 67360 C2 17970 0 83800 C3 46580 0 83700 C4 3450 0 89060 C5 19670 0 49690 6 6 7 6 8 0 2 3 7 1 4 8 #KORZIA 13920908 20 9 0 0 0 1 5 40 0 0 40132200000040000000000091 9182 20941 4742 9644 10494 9514333222 2 3 1 1 3 2 0142 1P1 440 R=0.0500 211 0121 0112 0 C 68H 23CL 99N 68O 68 CL1 54940 -22730 20450 CL2 4810 27290 -38470 C1 44580 -16344 9220 C2 33450 -17110 -15690 C3 25220 -12230 -24220 C4 28580 -6230 -6070 C5 39170 -5430 19010 C6 47460 -10550 25590 N1 19630 -1420 -15310 N2 21540 3930 2240 N3 13520 8190 -6880 C7 13180 14330 10290 H1 21910 14610 30770 H2 2700 15440 14900 H3 16600 17760 -2870 O1 4600 7290 -32800 C8 -5370 33760 -30540 C9 -17110 32520 -19000 C10 -24450 37920 -13290 C11 -21670 43430 -22010 C12 -9920 44390 -33440 C13 -1750 39310 -39330 N4 -30170 48890 -16660 N5 -28730 54190 -26950 N6 -37330 58170 -21150 C14 -35350 64290 -31500 H4 -29390 64920 -48800 H5 -29640 67710 -12160 H6 -47100 65110 -38860 O2 -45770 57430 -5550 H7 11200 -2860 -31800 H8 29400 -21530 -30200 H9 12000 -12610 -39200 H10 47400 -1340 22700 H11 54800 -9550 35100 H12 -34800 47400 -15000 H13 -21300 28670 -22300 H14 -32400 36610 -7640 H15 -5100 48910 -31100 H16 4800 39740 -55300 317 4 5 6 7 8 3 6 91011121212111819202122172023242526262625 9 4 5 7 82318192122 #WEGFIX 13940725 23 9 0 36 0 1 4 47 0 0 67132200010020000000000093 10100 10100 10646 6254 6252 8768333222 1 1 1 1 1 1 0153 1P1 140 R=0.0390 The water molecules are disordered 211 0121 0112 0 C 68N 68O 68V 133 V1 30000 50000 30000 V2 1382 21379 68028 O1 18570 32790 49010 O2 12410 54720 24980 O3 6800 62110 5060 O4 40030 90870 19690 O5 53060 90430 31660 O6 -3340 38950 73050 O7 -10720 44580 92960 O8 -39490 11360 78330 O9 -39050 -1650 66300 N1 40280 71180 5870 N2 37350 39250 15700 N3 43000 20890 9670 N4 22350 63260 42380 N5 50720 51240 29780 N6 75210 53600 22140 N7 -19770 11130 92150 N8 12180 14020 82280 N9 30480 8400 88320 N10 -11870 29030 55640 N11 150 660 68190 N12 -2250 -23830 75880 C1 15770 61770 10000 C2 32650 69920 -2610 C3 40790 60900 -11340 C4 40870 44940 -420 C5 38640 24680 21410 C6 44540 33640 -4260 C7 42820 84810 31140 C8 32220 69410 46190 C9 40750 57550 52520 C10 53190 55130 39640 C11 64220 50380 19430 C12 68530 56550 34740 C13 -10380 35630 88010 C14 -18580 18730 100590 C15 -9550 10580 109360 C16 6420 10480 98430 C17 26730 12770 76600 C18 17730 6850 102270 C19 -33490 8530 66970 C20 -18030 19160 51820 C21 -6180 10600 45550 C22 -3750 -1790 58410 C23 990 -12840 78550 C24 -5130 -17150 63270 3 3 0 1243030 2364242 1 128 1 134 2 240 2 246 41225131314311531161617 818371919 204321432222232425262727293233333536373839394144454547 #WEGFIX0123950720 38 9 44152 0 4 5 42 40 0102132200010020000000000094 14583 14024 10659 90 12971 90333020 0 0 0 0 0 0 0152 5C2 240 R=0.0399 Two strong intramolecular bonds are formed. One of the water molecules was found with four-fold disorder and site occupancy factors were refined for O2 W and O3W as 0.260 and 0.240 respectively. 211 0121 0112 0011 0121 0110 0211 6121 6112 0011 6121 6110 0 C 68H 23N 68O 68V 133 V1 14200 91100 19020 O1 0 93990 0 N1 17130 80770 6580 N2 25260 100840 19170 N3 38430 111940 26580 N4 29950 85660 43120 N5 12430 100110 33150 N6 6260 112090 39260 O2 46160 82700 17570 O3 39760 75750 29360 O4 7820 79930 24000 O5 8770 73470 43900 C1 38120 80250 17870 C2 25270 82580 3020 C3 23560 92790 -3260 C4 28570 100190 9500 C5 31520 108040 29390 C6 36640 107110 14130 C7 13070 78210 39050 C8 25460 82510 51540 C9 25030 90990 60200 C10 17110 99080 49310 C11 5840 108040 27560 C12 13330 106550 53090 O6 0 44820 0 H1 35400 90310 48880 H2 33360 80780 41950 H3 22400 88740 65930 H4 32980 93410 68170 H5 2640 117570 38320 H6 9920 79480 -3010 H7 19670 75370 12500 H8 31140 110060 37650 H9 15140 107650 63360 H10 30740 77760 59490 H11 27230 93360 -8160 H12 15190 93950 -11610 H13 43400 116910 32000 H14 23030 78340 -5600 H15 1390 110410 16630 H16 40370 108280 9440 H17 -1740 41030 5400 V1A -14200 91100 -19020 N1A -17130 80770 -6580 N2A -25260 100840 -19170 N4A -29950 85660 -43120 N5A -12430 100110 -33150 O4A -7820 79930 -24000 C2A -25270 82580 -3020 H6A -9920 79480 3010 H7A -19670 75370 -12500 C4A -28570 100190 -9500 C5A -31520 108040 -29390 C8A -25460 82510 -51540 H1A -35400 90310 -48880 H2A -33360 80780 -41950 C10A -17110 99080 -49310 C11A -5840 108040 -27560 C7A -13070 78210 -39050 C1A -38120 80250 -17870 C3A -23560 92790 3260 H14A -23030 78340 5600 C6A -36640 107110 -14130 N3A -38430 111940 -26580 H8A -31140 110060 -37650 C9A -25030 90990 -60200 H10A -30740 77760 -59490 C12A -13330 106550 -53090 N6A -6260 112090 -39260 H15A -1390 110410 -16630 O5A -8770 73470 -43900 O2A -46160 82700 -17570 O3A -39760 75750 -29360 H11A -27230 93360 8160 H12A -15190 93950 11610 H16A -40370 108280 -9440 H13A -43400 116910 -32000 H3A -22400 88740 -65930 H4A -32980 93410 -68170 H9A -15140 107650 -63360 H5A -2640 117570 -38320 H17A 1740 41030 -5400 243 1 117 1 1231313 11914 314 4 4 511 620 7 7 842 6 62121 8 3 31724201515 51423 18 04449434343436044444545464646474748724949525353545457585859 06061616364666668 69251516161819202122222452615459576663646869 #WEGTUX 13940725 59 9 0 0 0 1 5133 0 0225132200000040011000000093 15676 16315 15062 6226 12135 11874333222 3 4 2 1 2 2 0306 1P1 160 R=0.0390 211 0121 0112 0 C 68CL 99N 68O 68W 147 W1 109200 48500 78200 W2 97190 49170 91280 W3 123200 50020 104330 W4 101870 69650 55570 W5 89850 70480 68900 W6 104650 71960 97130 W7 130700 72710 110250 W8 143610 72000 96000 W9 129680 70330 69720 W10 110300 96930 45190 W11 98110 97700 58250 W12 112990 99170 86500 W13 139160 99990 99850 W14 152160 99310 85710 W15 138170 97660 59410 W16 131430 119660 51070 W17 119290 120470 64100 W18 145130 121200 77200 CL1 116920 70940 83140 CL2 125540 98760 72400 O1 106500 39300 73500 O2 98800 43700 83500 O3 117900 44700 93000 O4 113600 60100 87100 O5 102700 57400 65800 O6 121800 57900 75700 O7 87400 40300 95400 O8 91600 58200 78000 O9 109300 45200 103200 O10 101500 58700 97600 O11 129200 41400 116100 O12 134600 59000 99700 O13 126100 59600 109900 O14 96000 66200 43900 O15 90400 68200 57900 O16 116500 71900 59400 O17 108600 73500 72600 O18 104700 83300 49800 O19 77700 68600 65200 O20 96100 73500 81900 O21 94100 84000 61800 O22 97000 70100 103100 O23 117600 71400 109100 O24 118200 74400 91000 O25 110600 85600 93600 O26 138400 71500 123700 O27 140300 74900 104200 O28 134100 86600 105600 O29 155900 70600 104600 O30 141500 70200 83500 O31 126700 74000 81900 O32 148700 85500 89700 O33 133800 67800 63100 O34 136200 84300 65800 O35 106400 98700 31800 O36 123600 95400 50400 O37 99900 99000 46000 O38 115400 95300 64300 O39 118700 109900 45500 O40 86900 99900 52600 O41 103300 96200 73300 O42 107700 110900 57700 O43 107000 102000 90700 O44 127100 101300 97700 O45 124700 96000 82500 O46 118300 112000 77200 O47 148100 102600 111500 O48 147600 97400 95900 O49 142400 112700 89200 O50 165500 101700 92600 O51 133600 96000 73600 O52 150700 99700 72100 O53 151000 111800 79800 O54 143400 99400 50800 O55 138100 110500 55300 O56 133500 127500 39300 O57 129100 110000 68000 O58 123200 124600 51900 O59 143600 125500 62700 O60 114700 129400 60800 O61 134700 126100 72600 O62 156200 130400 81900 N1 70700 84600 76900 N2 61000 54300 40100 N3 28900 15000 15300 C1 69800 84300 86800 C2 81300 84000 98000 C3 80500 85000 105200 C4 90000 84300 116600 C5 60700 84300 68600 C6 61000 83500 58400 C7 51600 84600 49800 C8 52600 87800 38200 C9 79800 93600 75400 C10 79700 103900 72100 C11 88300 112200 66700 C12 91500 120200 65500 C13 73300 76300 79700 C14 66700 65800 84400 C15 67000 55300 84200 C16 69300 49200 92800 C17 50600 52300 39900 C18 50800 53900 49700 C19 38300 50300 46000 C20 38800 53100 53600 C21 68400 49700 50000 C22 63900 39100 51800 C23 72100 34700 64100 C24 68800 24300 66200 C25 58900 52000 30600 C26 68100 52900 29200 C27 63500 49600 19700 C28 70800 49700 16700 C29 67800 64700 39600 C30 64400 73400 29800 C31 71700 83000 30400 C32 67000 90400 22200 C33 21700 17600 16600 C34 9900 15500 5900 C35 3300 18700 7600 C36 -4600 18400 500 C37 31000 19500 5400 C38 35200 30200 3700 C39 34900 34300 -8600 C40 39900 44000 -10700 C41 26100 5100 16200 C42 23100 -3300 24900 C43 19200 -13700 23800 C44 17500 -19400 33100 C45 39300 17200 25400 C46 47400 15400 25500 C47 57600 19300 35400 C48 64200 17300 34100 2 3 1 5 28 7 33 9 26 11 41 13 48 15 54 17 18 16 24 58 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 14 15 15 16 16 16 16 17 17 18 86102118 87 88 89 0 83 90 91 92 83 94 95 96 83 98 99100103104105 0 84106107108 84110111112 84114115116119120121 0 85122123124 85126127128 85 130131132 2 22 2 24 3 23 3 24 3 29 4 25 5 35 5 37 6 30 6 40 7 43 7 44 8 32 8 47 9 36 9 50 9 51 10 38 11 57 11 58 12 45 12 61 13 64 13 65 14 52 14 68 15 56 15 71 15 72 16 59 16 75 17 62 17 66 17 77 17 78 18 69 18 73 18 77 18 79 18 81 19 37 19 44 19 51 20 65 20 71 20 77 #YAFZAG 13930514 33 9 24 0 0 1 4 37 37 0 82132100000030000000000092 15447 15774 3834 9696 9714 8224333222 3 3 2 3 3 2 0164 2P-1 240 R=0.0520 DEP 8995 has been used 211 0121 0112 0 C 68H 23N 68S 102 S1 37400 6500 29160 S2 54970 11830 42290 S3 87410 56490 64670 S4 104990 61810 74500 S5 86930 16210 24850 S6 63090 33760 71750 C1 48320 3890 43940 C2 38490 16800 20490 C3 46510 19140 26400 C4 98300 53860 58290 C5 88510 66730 84480 C6 96610 69010 88390 C7 76220 13870 4530 C8 93630 7080 10500 C9 91250 560 -14480 C10 102940 6730 25290 C11 113300 13050 64380 C12 73800 36290 63890 C13 56210 42980 59510 C14 58970 49440 43840 C15 47150 43390 65830 C16 36690 36940 87900 N1 104970 13180 49260 N2 120220 13650 78990 N3 44990 36830 81370 N4 29910 36440 95640 H1 32700 19400 23300 H2 45900 23300 33700 H3 82700 69200 95800 H4 97000 73300 99900 H5 71700 18500 14900 H6 75100 8200 11000 H7 75500 12400 -20600 H8 84900 100 -24900 H9 78600 31700 69100 H11 76200 42600 81400 H12 65400 48600 35800 C1A 51680 -3890 56060 S1A 62600 -6500 70840 S2A 45030 -11830 57710 C2A 61510 -16800 79510 C3A 53490 -19140 73600 H1A 67300 -19400 76700 H2A 54100 -23300 66300 C4A 101700 46140 41710 S3A 112590 43510 35330 S4A 95010 38190 25500 C5A 111490 33270 15520 C6A 103390 30990 11610 H3A 117300 30800 4200 H4A 103000 26700 100 C10A 97060 -6730 -25290 C9A 108750 -560 14480 C8A 106370 -7080 -10500 N1A 95030 -13180 -49260 H8A 115100 -100 24900 S5A 113070 -16210 -24850 C11A 86700 -13050 -64380 C7A 123780 -13870 -4530 N2A 79780 -13650 -78990 H5A 128300 -18500 -14900 H6A 124900 -8200 -11000 H7A 124500 -12400 20600 C15A 52850 56610 34170 C14A 41030 50560 56160 C13A 43790 57020 40490 N3A 55010 63170 18630 H12A 34600 51400 64200 S6A 36910 66240 28250 C16A 63310 63060 12100 C12A 26200 63710 36110 N4A 70090 63560 4360 H9A 21400 68300 30900 H11A 23800 57400 18600 7 71010131838 1 245 3 431 514142335 619192516172122 8 91112 0131315 01820394138 42404142464845494748491516525253545557585959592021646465666769707171 8 911125354 6566 #YAVNIS 13940714 3 9 0 0 0 0 0 0 0 0 0130000000000000000000093 7146 10839 10840 9036 9529 9534333222 3 7 7 5 4 0 0135 2P-1 1 0 R=0.0335