TITL SHELXL INS file, from DIRDIF output for S92 OpenBabel08250916073D 51 53 0 0 0 0 0 0 0 0999 V2000 2.8362 0.2502 0.1446 Fe 0 0 0 0 0 6.4027 5.3580 7.9539 O 0 0 0 0 0 1.8593 0.5140 3.8039 O 0 0 0 0 0 6.8175 1.0702 2.7162 O 0 0 0 0 0 7.0842 0.4802 3.2296 H 0 0 0 0 0 7.0075 1.7497 3.1443 H 0 0 0 0 0 6.6027 4.1713 6.0301 N 0 0 0 0 0 7.1711 3.9512 5.3953 H 0 0 0 0 0 5.1646 2.8033 4.9071 N 0 0 0 0 0 3.9713 1.3468 3.6124 N 0 0 0 0 0 4.7282 1.2600 3.1721 H 0 0 0 0 0 8.5813 5.1156 7.0600 C 0 0 0 0 0 9.0428 6.2386 7.7360 C 0 0 0 0 0 8.4272 6.8253 8.1595 H 0 0 0 0 0 10.4052 6.5019 7.7918 C 0 0 0 0 0 10.7241 7.2619 8.2643 H 0 0 0 0 0 11.2881 5.6639 7.1645 C 0 0 0 0 0 12.2180 5.8564 7.1915 H 0 0 0 0 0 10.8425 4.5416 6.4925 C 0 0 0 0 0 11.4636 3.9576 6.0733 H 0 0 0 0 0 9.4968 4.2757 6.4342 C 0 0 0 0 0 9.1880 3.5111 5.9624 H 0 0 0 0 0 7.1103 4.8845 7.0568 C 0 0 0 0 0 5.2683 3.7331 5.8476 C 0 0 0 0 0 4.1889 4.2410 6.5648 C 0 0 0 0 0 4.2957 4.9184 7.2222 H 0 0 0 0 0 2.9582 3.7038 6.2652 C 0 0 0 0 0 2.1920 4.0208 6.7287 H 0 0 0 0 0 2.8037 2.7198 5.3130 C 0 0 0 0 0 1.9532 2.3420 5.1221 H 0 0 0 0 0 3.9495 2.3058 4.6454 C 0 0 0 0 0 2.9411 0.5374 3.2221 C 0 0 0 0 0 3.1957 -0.3243 2.0565 C 0 0 0 0 0 4.3654 -0.4961 1.2558 C 0 0 0 0 0 5.2077 -0.0785 1.3920 H 0 0 0 0 0 4.0362 -1.4047 0.2209 C 0 0 0 0 0 4.6318 -1.7109 -0.4529 H 0 0 0 0 0 2.6945 -1.7796 0.3482 C 0 0 0 0 0 2.2239 -2.3681 -0.2303 H 0 0 0 0 0 2.1573 -1.1310 1.4882 C 0 0 0 0 0 1.2697 -1.2160 1.8160 H 0 0 0 0 0 2.4815 2.2586 0.1261 C 0 0 0 0 0 2.5411 2.8429 0.8727 H 0 0 0 0 0 3.5217 1.9372 -0.7475 C 0 0 0 0 0 4.4102 2.2694 -0.6950 H 0 0 0 0 0 3.0396 1.0420 -1.7171 C 0 0 0 0 0 3.5423 0.6648 -2.4295 H 0 0 0 0 0 1.6832 0.8041 -1.4463 C 0 0 0 0 0 1.1068 0.2365 -1.9443 H 0 0 0 0 0 1.3203 1.5614 -0.2946 C 0 0 0 0 0 0.4632 1.5932 0.1137 H 0 0 0 0 0 44 1 1 0 0 0 1 33 1 0 0 0 23 2 2 0 0 0 32 3 2 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 8 7 1 0 0 0 24 7 1 0 0 0 7 23 1 0 0 0 31 9 2 0 0 0 9 24 1 0 0 0 11 10 1 0 0 0 32 10 1 0 0 0 10 31 1 0 0 0 21 12 2 0 0 0 23 12 1 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 13 14 1 0 0 0 17 15 1 0 0 0 15 16 1 0 0 0 19 17 2 0 0 0 17 18 1 0 0 0 20 19 1 0 0 0 21 19 1 0 0 0 22 21 1 0 0 0 24 25 2 0 0 0 27 25 1 0 0 0 25 26 1 0 0 0 29 27 2 0 0 0 27 28 1 0 0 0 31 29 1 0 0 0 30 29 1 0 0 0 33 32 1 0 0 0 34 33 1 0 0 0 40 33 1 0 0 0 36 34 1 0 0 0 34 35 1 0 0 0 37 36 1 0 0 0 36 38 2 0 0 0 39 38 1 0 0 0 38 40 1 0 0 0 40 41 1 0 0 0 44 42 1 0 0 0 50 42 2 0 0 0 42 43 1 0 0 0 46 44 1 0 0 0 44 45 1 0 0 0 47 46 1 0 0 0 46 48 2 0 0 0 49 48 1 0 0 0 48 50 1 0 0 0 50 51 1 0 0 0 M RAD 2 34 2 40 2 M END