" S588A " PLATON-ABSPSI Page 1 PLATON(V-210998)-Run for: S588A TIME: Sep 21 16:02:39 1998 ==================================================================================================================================== (C) 1980-98 A.L.Spek ============ ====================================================== Crystal Data ================================================================ ============ Input Cell (Lattice Type: P) Reduced Cell (Acta Cryst. (1976),A32,297) --------------------------------------------------------------------------------- ------------------------------------------------ a = 11.1364 Angstrom alpha = 90 Degree a = 11.136 alpha = 90.00 V = 2065.0 b = 12.0577 beta = 90 b = 12.058 beta = 90.00 c = 15.3782 gamma = 90 c = 15.378 gamma = 90.00 V = 2064.98 Cubic-Angstrom Lambda(MoKa) = 0.71073 Angstrom Niggli Values 124.020 145.390 236.490 0.000 0.000 0.000 ========================== =============================================== Orthogonalization Matrices ========================================================= ========================== (See e.g. J.D.Dunitz, Xray Analysis and Structure determination of Organic Molecules, Cornell Univ. Press, 1979, P236) (XO) ( 11.13640 0 0 ) (X) , (X) ( 0.08980 0 0 ) (XO) Orthogonal Axes AO, BO and CO (YO) = ( 0 12.05770 0 )*(Y) , (Y) = ( 0 0.08293 0 )*(YO) are defined as: (ZO) ( 0 0 15.37820 ) (Z) , (Z) ( 0 0 0.06503 ) (ZO) AO // A, CO // C*, BO // CO X AO " S588A " PLATON-ABSPSI Page 2 Absorption correction based on 2 Psi-Scan(s) following: North, A.C.T, Phillips, D.C. & Scott Mathews, F., (1968) Acta Cryst. A24, 351-359 H K L INT SIG T INT(COR) T(s) ================================================================================ 9 0 0 -487. 485. 0.637 -765. 0.650 0.624 9 1 0 16023. 402. 0.675 23734. 0.650 0.700 9 2 0 166. 264. 0.706 235. 0.712 0.700 9 3 0 28076. 552. 0.706 39759. 0.712 0.700 8 3 0 858. 254. 0.757 1133. 0.766 0.749 8 4 0 7742. 342. 0.770 10059. 0.761 0.779 8 5 0 3508. 333. 0.812 4321. 0.792 0.831 7 6 0 8279. 364. 0.848 9760. 0.802 0.894 7 7 0 3328. 352. 0.868 3834. 0.816 0.920 6 7 0 1488. 283. 0.877 1696. 0.833 0.922 5 8 0 1985. 271. 0.894 2221. 0.858 0.930 6 8 0 331. 534. 0.878 377. 0.833 0.923 4 9 0 842. 300. 0.949 887. 0.939 0.960 3 9 0 159. 497. 0.977 163. 0.967 0.986 2 9 0 396. 266. 0.982 403. 0.971 0.993 0 10 0 1312. 311. 0.881 1490. 0.859 0.902 1 10 0 866. 308. 0.946 915. 0.936 0.956 2 10 0 4549. 347. 0.967 4702. 0.971 0.964 2 10 1 34167. 657. 0.950 35968. 0.936 0.964 1 10 1 8876. 386. 0.888 9991. 0.875 0.902 0 10 1 29034. 568. 0.831 34939. 0.859 0.803 2 9 1 16227. 407. 0.967 16784. 0.970 0.964 3 9 1 23935. 475. 0.977 24509. 0.967 0.986 4 9 1 12612. 419. 0.949 13286. 0.939 0.960 6 8 1 22655. 493. 0.879 25766. 0.833 0.926 5 8 1 13173. 383. 0.894 14737. 0.858 0.930 6 7 1 15826. 424. 0.872 18144. 0.816 0.929 7 7 1 24094. 517. 0.861 27972. 0.802 0.920 7 6 1 10161. 371. 0.848 11979. 0.802 0.894 8 5 1 9706. 374. 0.796 12194. 0.761 0.831 8 4 1 23621. 506. 0.757 31198. 0.766 0.749 8 3 1 5656. 298. 0.702 8055. 0.704 0.700 9 3 1 14037. 410. 0.706 19878. 0.712 0.700 9 2 1 869. 265. 0.650 1338. 0.650 0.649 9 1 1 1875. 248. 0.637 2944. 0.650 0.624 9 0 1 1569. 246. 0.620 2530. 0.616 0.624 9 0 2 14512. 386. 0.607 23919. 0.616 0.597 9 1 2 2240. 264. 0.620 3613. 0.616 0.624 9 2 2 21039. 443. 0.637 33039. 0.650 0.624 9 3 2 3194. 310. 0.650 4917. 0.650 0.649 8 3 2 22728. 455. 0.677 33590. 0.704 0.649 8 4 2 782. 263. 0.702 1114. 0.704 0.700 8 5 2 2818. 310. 0.757 3722. 0.766 0.749 7 5 2 2762. 284. 0.783 3526. 0.766 0.801 7 6 2 5925. 338. 0.837 7079. 0.792 0.882 7 7 2 3776. 336. 0.848 4451. 0.802 0.894 6 7 2 1297. 290. 0.868 1494. 0.816 0.920 4 8 2 400. 264. 0.937 427. 0.915 0.960 5 8 2 2983. 305. 0.894 3337. 0.858 0.930 6 8 2 35. 542. 0.877 40. 0.833 0.922 4 9 2 1867. 309. 0.963 1938. 0.967 0.960 3 9 2 1407. 300. 0.982 1433. 0.971 0.993 2 9 2 1389. 279. 0.946 1468. 0.936 0.956 1 9 2 1143. 269. 0.866 1320. 0.859 0.872 0 10 2 363. 270. 0.776 468. 0.749 0.803 1 10 2 5283. 331. 0.866 6102. 0.859 0.872 2 10 2 892. 323. 0.946 943. 0.936 0.956 1 10 3 29546. 594. 0.776 38070. 0.749 0.803 0 10 3 190. 444. 0.715 266. 0.749 0.680 0 9 3 23929. 486. 0.688 34797. 0.695 0.680 1 9 3 3777. 297. 0.751 5032. 0.749 0.752 2 9 3 31153. 591. 0.866 35984. 0.859 0.872 3 9 3 2416. 313. 0.981 2462. 0.970 0.993 4 9 3 30220. 600. 0.976 30955. 0.967 0.986 5 8 3 28075. 560. 0.894 31409. 0.858 0.930 4 8 3 5267. 326. 0.949 5548. 0.939 0.960 6 7 3 37565. 750. 0.863 43539. 0.802 0.923 7 6 3 21192. 465. 0.814 26022. 0.797 0.831 7 5 3 3142. 282. 0.753 4172. 0.758 0.749 8 5 3 17485. 438. 0.726 24074. 0.704 0.749 8 4 3 2251. 270. 0.677 3327. 0.704 0.649 8 3 3 19338. 409. 0.622 31114. 0.619 0.624 9 3 3 1147. 280. 0.622 1845. 0.619 0.624 9 2 3 4465. 298. 0.591 7553. 0.616 0.566 8 2 3 2569. 249. 0.591 4346. 0.616 0.566 9 1 3 2671. 287. 0.607 4402. 0.616 0.597 9 0 3 470. 258. 0.611 769. 0.625 0.597 8 0 4 29389. 592. 0.619 47462. 0.625 0.613 9 0 4 3853. 298. 0.619 6222. 0.625 0.613 9 1 4 13206. 396. 0.611 21608. 0.625 0.597 8 1 4 10103. 324. 0.583 17315. 0.625 0.542 8 2 4 7673. 312. 0.582 13177. 0.568 0.597 9 2 4 11822. 384. 0.607 19486. 0.616 0.597 8 3 4 11130. 354. 0.591 18827. 0.616 0.566 8 4 4 7522. 333. 0.593 12693. 0.619 0.566 7 5 4 8951. 347. 0.661 13534. 0.673 0.649 6 6 4 4258. 287. 0.783 5435. 0.766 0.801 7 6 4 3332. 313. 0.753 4424. 0.758 0.749 6 7 4 2348. 309. 0.838 2802. 0.794 0.882 5 7 4 -341. 508. 0.864 -395. 0.798 0.929 3 8 4 4132. 297. 0.938 4404. 0.920 0.956 4 8 4 255. 567. 0.971 263. 0.967 0.975 5 8 4 3425. 319. 0.887 3860. 0.845 0.930 4 9 4 -656. 573. 0.990 -663. 0.984 0.996 3 9 4 4761. 340. 0.938 5074. 0.920 0.956 2 9 4 179. 496. 0.787 227. 0.822 0.752 1 9 4 7645. 324. 0.654 11686. 0.695 0.613 0 9 4 221. 387. 0.591 374. 0.569 0.613 0 10 4 3994. 312. 0.625 6387. 0.637 0.613 0 9 5 -213. 431. 0.542 -393. 0.572 0.513 1 9 5 24686. 487. 0.541 45654. 0.569 0.513 2 9 5 253. 453. 0.654 387. 0.695 0.613 3 9 5 27413. 550. 0.822 33367. 0.822 0.821 5 8 5 488. 304. 0.889 549. 0.845 0.933 4 8 5 36455. 718. 0.990 36829. 0.984 0.996 3 8 5 230. 255. 0.794 290. 0.767 0.821 2 8 5 40955. 828. 0.556 73626. 0.569 0.544 5 7 5 39574. 801. 0.853 46421. 0.794 0.911 6 7 5 1644. 294. 0.799 2057. 0.797 0.801 7 6 5 235. 261. 0.661 355. 0.673 0.649 6 6 5 32213. 672. 0.632 50933. 0.673 0.592 7 5 5 18721. 425. 0.568 32946. 0.570 0.566 8 4 5 7325. 328. 0.582 12579. 0.568 0.597 7 4 5 420. 226. 0.555 757. 0.568 0.542 8 3 5 4021. 287. 0.555 7250. 0.568 0.542 8 2 5 7305. 322. 0.619 11797. 0.625 0.613 8 1 5 2683. 259. 0.593 4521. 0.574 0.613 8 0 5 3021. 257. 0.615 4913. 0.646 0.584 8 0 6 20170. 436. 0.650 31045. 0.646 0.653 8 1 6 6656. 315. 0.650 10245. 0.646 0.653 8 2 6 6686. 312. 0.579 11553. 0.574 0.584 8 3 6 3321. 287. 0.593 5596. 0.574 0.613 7 3 6 11914. 338. 0.579 20586. 0.574 0.584 7 4 6 3799. 272. 0.579 6564. 0.574 0.584 7 5 6 6240. 311. 0.529 11800. 0.516 0.542 6 5 6 443. 202. 0.543 816. 0.574 0.512 5 6 6 365. 195. 0.513 712. 0.513 0.512 6 6 6 3160. 286. 0.513 6156. 0.516 0.511 5 7 6 269. 442. 0.632 425. 0.673 0.592 4 7 6 1656. 243. 0.580 2853. 0.625 0.536 0 8 6 565. 221. 0.564 1002. 0.573 0.555 1 8 6 77. 382. 0.540 143. 0.573 0.507 2 8 6 1666. 244. 0.513 3249. 0.519 0.507 3 8 6 1000. 231. 0.513 1950. 0.513 0.513 4 8 6 2736. 309. 0.822 3330. 0.822 0.821 2 9 6 4520. 286. 0.514 8787. 0.516 0.513 1 9 6 3848. 289. 0.511 7525. 0.516 0.507 0 9 6 1819. 257. 0.538 3378. 0.570 0.507 3 8 7 23178. 477. 0.659 35169. 0.678 0.640 2 8 7 6804. 330. 0.659 10324. 0.678 0.640 1 8 7 38560. 780. 0.631 61075. 0.678 0.584 0 8 7 6440. 316. 0.631 10200. 0.678 0.584 3 7 7 8178. 332. 0.840 9736. 0.799 0.880 4 7 7 25512. 513. 0.894 28540. 0.855 0.933 5 7 7 8090. 346. 0.761 10632. 0.767 0.754 6 6 7 3292. 279. 0.593 5551. 0.571 0.615 5 6 7 26395. 540. 0.852 30982. 0.829 0.875 4 6 7 6271. 328. 0.979 6404. 0.983 0.975 5 5 7 3561. 289. 0.852 4180. 0.829 0.875 6 5 7 17143. 416. 0.692 24779. 0.699 0.685 7 4 7 4062. 300. 0.629 6455. 0.643 0.615 6 4 7 2657. 271. 0.692 3841. 0.699 0.685 7 3 7 3091. 283. 0.664 4655. 0.643 0.685 8 2 7 2677. 280. 0.648 4130. 0.643 0.653 7 2 7 8949. 334. 0.664 13477. 0.643 0.685 7 1 7 803. 251. 0.695 1156. 0.705 0.685 8 1 7 4479. 303. 0.648 6910. 0.643 0.653 8 0 7 17. 430. 0.679 25. 0.705 0.653 7 0 7 123. 503. 0.722 170. 0.705 0.739 7 0 8 34965. 713. 0.766 45629. 0.794 0.739 7 1 8 2125. 285. 0.749 2836. 0.760 0.739 6 2 8 461. 261. 0.835 552. 0.862 0.808 7 2 8 12166. 384. 0.749 16234. 0.760 0.739 7 3 8 4365. 311. 0.749 5825. 0.760 0.739 6 3 8 19174. 428. 0.818 23426. 0.829 0.808 5 4 8 23343. 454. 0.936 24941. 0.917 0.955 6 4 8 3160. 317. 0.818 3861. 0.829 0.808 6 5 8 11415. 403. 0.818 13947. 0.829 0.808 5 5 8 911. 278. 0.955 954. 0.954 0.955 3 6 8 6726. 324. 0.887 7579. 0.835 0.940 4 6 8 3342. 310. 0.952 3511. 0.943 0.961 5 6 8 5384. 347. 0.961 5603. 0.967 0.955 4 7 8 809. 302. 0.896 903. 0.855 0.937 3 7 8 698. 285. 0.865 807. 0.798 0.932 2 7 8 4629. 312. 0.840 5511. 0.799 0.880 1 7 8 193. 259. 0.796 242. 0.791 0.800 0 7 8 8275. 332. 0.781 10600. 0.761 0.800 0 8 8 791. 288. 0.726 1090. 0.759 0.692 1 8 8 636. 269. 0.726 877. 0.759 0.692 2 8 8 2845. 308. 0.780 3649. 0.759 0.800 0 7 9 17502. 433. 0.810 21596. 0.791 0.829 1 7 9 16462. 426. 0.838 19643. 0.796 0.880 2 7 9 19547. 460. 0.855 22867. 0.791 0.919 3 7 9 11462. 408. 0.877 13074. 0.818 0.936 4 6 9 12440. 413. 0.934 13325. 0.912 0.955 3 6 9 7058. 367. 0.895 7889. 0.845 0.944 2 6 9 14768. 398. 0.877 16845. 0.818 0.936 1 6 9 6017. 315. 0.859 7008. 0.798 0.919 0 6 9 16761. 394. 0.842 19900. 0.796 0.889 3 5 9 21520. 445. 0.907 23737. 0.871 0.942 4 5 9 15185. 423. 0.965 15733. 0.959 0.971 5 5 9 9605. 402. 0.977 9826. 0.967 0.988 6 4 9 6985. 364. 0.910 7672. 0.917 0.904 5 4 9 10945. 391. 0.963 11370. 0.967 0.958 4 4 9 15307. 400. 0.972 15750. 0.958 0.986 5 3 9 12223. 386. 0.963 12698. 0.967 0.958 6 3 9 2543. 318. 0.883 2879. 0.862 0.904 6 2 9 11787. 396. 0.883 13345. 0.862 0.904 6 1 9 3867. 308. 0.883 4378. 0.862 0.904 7 1 9 1155. 306. 0.816 1416. 0.794 0.837 7 0 9 973. 280. 0.816 1193. 0.794 0.837 6 0 9 111. 499. 0.890 125. 0.875 0.904 5 0 10 2134. 307. 0.944 2262. 0.929 0.958 6 0 10 21474. 480. 0.891 24095. 0.875 0.907 6 1 10 1877. 317. 0.918 2044. 0.929 0.907 5 1 10 31823. 641. 0.944 33725. 0.929 0.958 4 2 10 47534. 922. 0.968 49111. 0.958 0.978 5 2 10 3124. 317. 0.962 3246. 0.966 0.958 6 2 10 18197. 470. 0.918 19814. 0.929 0.907 5 3 10 19041. 458. 0.962 19787. 0.966 0.958 4 3 10 525. 282. 0.972 540. 0.958 0.986 3 4 10 170. 468. 0.934 182. 0.912 0.955 4 4 10 18588. 452. 0.965 19259. 0.959 0.971 5 4 10 854. 311. 0.972 879. 0.966 0.978 4 5 10 -985. 538. 0.960 -1026. 0.959 0.961 3 5 10 10372. 377. 0.907 11440. 0.871 0.942 2 5 10 685. 260. 0.895 766. 0.845 0.944 1 5 10 9891. 352. 0.880 11236. 0.818 0.943 0 5 10 107. 445. 0.861 124. 0.798 0.923 0 6 10 4686. 322. 0.846 5539. 0.803 0.889 1 6 10 669. 277. 0.861 777. 0.798 0.923 2 6 10 4447. 320. 0.880 5051. 0.818 0.943 3 6 10 597. 295. 0.891 670. 0.845 0.937 0 5 11 8130. 350. 0.866 9383. 0.810 0.923 1 5 11 10921. 388. 0.880 12406. 0.818 0.943 2 5 11 6792. 347. 0.895 7592. 0.845 0.944 4 4 11 18449. 464. 0.965 19115. 0.959 0.971 3 4 11 2692. 317. 0.927 2904. 0.899 0.955 2 4 11 18336. 434. 0.902 20334. 0.861 0.942 1 4 11 2275. 283. 0.886 2567. 0.828 0.944 0 4 11 14005. 385. 0.885 15816. 0.828 0.943 1 3 11 18082. 418. 0.903 20028. 0.861 0.944 2 3 11 232. 485. 0.921 252. 0.899 0.942 3 3 11 16603. 430. 0.942 17632. 0.928 0.955 4 3 11 2769. 324. 0.964 2871. 0.958 0.971 5 2 11 2916. 334. 0.957 3046. 0.966 0.948 4 2 11 6480. 354. 0.961 6746. 0.958 0.963 3 2 11 4243. 305. 0.947 4481. 0.928 0.965 3 1 11 1321. 287. 0.949 1392. 0.927 0.971 4 1 11 113. 528. 0.961 118. 0.958 0.963 5 1 11 1601. 321. 0.957 1673. 0.966 0.948 5 0 11 320. 305. 0.938 341. 0.929 0.948 4 0 11 5609. 331. 0.960 5842. 0.942 0.978 3 0 11 232. 278. 0.961 242. 0.958 0.963 0 0 12 3729. 343. 0.916 4072. 0.890 0.942 1 0 12 40323. 801. 0.937 43057. 0.915 0.958 2 0 12 9108. 368. 0.947 9619. 0.928 0.965 3 0 12 36727. 740. 0.949 38695. 0.927 0.971 4 0 12 13201. 436. 0.953 13855. 0.942 0.963 4 1 12 28034. 547. 0.961 29186. 0.958 0.963 3 1 12 14254. 427. 0.946 15065. 0.927 0.965 2 1 12 27159. 517. 0.935 29042. 0.915 0.955 1 1 12 9548. 370. 0.928 10284. 0.899 0.958 0 1 12 26037. 513. 0.905 28759. 0.861 0.949 0 2 12 10721. 372. 0.903 11875. 0.861 0.944 1 2 12 15758. 426. 0.916 17206. 0.890 0.942 2 2 12 16337. 427. 0.928 17596. 0.899 0.958 3 2 12 16371. 453. 0.947 17290. 0.928 0.965 3 3 12 7675. 388. 0.942 8151. 0.928 0.955 2 3 12 14379. 438. 0.921 15618. 0.899 0.942 1 3 12 10898. 382. 0.905 12037. 0.861 0.949 0 3 12 15744. 420. 0.888 17739. 0.828 0.947 0 4 12 1708. 306. 0.885 1929. 0.828 0.943 1 4 12 20788. 470. 0.886 23460. 0.828 0.944 2 4 12 2805. 336. 0.902 3111. 0.861 0.942 1 2 13 11391. 422. 0.919 12389. 0.890 0.949 0 2 13 -281. 527. 0.905 -310. 0.861 0.949 0 1 13 6163. 379. 0.919 6703. 0.890 0.949 1 1 13 1377. 330. 0.928 1483. 0.899 0.958 2 1 13 3295. 340. 0.937 3518. 0.915 0.958 2 0 13 53. 529. 0.940 56. 0.915 0.965 1 0 13 -172. 592. 0.937 -184. 0.915 0.958 0 0 13 -514. 568. 0.927 -554. 0.890 0.965 1 0 0 3336. 83. 0.657 5081. 0.673 0.640 2 0 0 119987. 708. 0.632 189714. 0.673 0.592 3 0 0 -1066. 360. 0.632 -1685. 0.673 0.592 4 0 0 104719. 921. 0.632 165573. 0.673 0.592 5 0 0 -1341. 406. 0.634 -2114. 0.619 0.649 6 0 0 37063. 671. 0.634 58432. 0.619 0.649 6 1 0 10147. 250. 0.677 14996. 0.704 0.649 5 1 0 103207. 1037. 0.701 147279. 0.704 0.698 4 1 0 22090. 426. 0.728 30359. 0.758 0.698 3 1 0 88550. 764. 0.728 121699. 0.758 0.698 2 1 0 1538. 110. 0.799 1924. 0.797 0.801 1 1 0 225115. 760. 0.869 259086. 0.806 0.932 0 1 0 1741. 58. 0.905 1925. 0.883 0.926 0 2 0 69996. 534. 0.905 77374. 0.883 0.926 1 2 0 39383. 430. 0.930 42347. 0.915 0.945 2 2 0 6095. 165. 0.865 7045. 0.798 0.932 3 2 0 10588. 218. 0.838 12635. 0.794 0.882 4 2 0 83281. 860. 0.799 104193. 0.797 0.801 5 2 0 11313. 229. 0.757 14942. 0.766 0.749 6 2 0 86155. 1069. 0.757 113791. 0.766 0.749 6 3 0 2315. 248. 0.799 2899. 0.766 0.831 5 3 0 73858. 939. 0.812 90975. 0.792 0.831 4 3 0 113. 237. 0.838 135. 0.794 0.882 3 3 0 53170. 692. 0.864 61562. 0.798 0.929 2 3 0 7038. 158. 0.893 7885. 0.855 0.930 1 3 0 43561. 526. 0.984 44255. 0.983 0.986 0 3 0 -853. 306. 0.923 -924. 0.920 0.926 0 4 0 145126. 1030. 0.896 161898. 0.920 0.872 1 4 0 1839. 130. 0.988 1861. 0.984 0.993 2 4 0 68446. 766. 0.927 73798. 0.915 0.940 3 4 0 1464. 142. 0.885 1654. 0.845 0.926 4 4 0 70573. 917. 0.864 81712. 0.798 0.929 5 4 0 1660. 188. 0.848 1957. 0.802 0.894 4 5 0 9030. 243. 0.879 10270. 0.833 0.926 3 5 0 36586. 668. 0.899 40696. 0.868 0.930 2 5 0 1234. 148. 0.963 1281. 0.967 0.960 1 5 0 73265. 850. 0.981 74666. 0.970 0.993 0 5 0 -3086. 474. 0.896 -3443. 0.920 0.872 0 6 0 10118. 283. 0.896 11287. 0.920 0.872 1 6 0 455. 167. 0.981 464. 0.970 0.993 2 6 0 1733. 193. 0.977 1775. 0.967 0.986 3 6 0 19314. 367. 0.927 20824. 0.915 0.940 1 7 0 4305. 246. 0.963 4471. 0.970 0.956 0 7 0 110. 394. 0.881 125. 0.859 0.902 0 7 1 16442. 342. 0.812 20241. 0.822 0.803 1 7 1 32631. 662. 0.938 34780. 0.920 0.956 3 6 1 35945. 661. 0.930 38650. 0.915 0.945 2 6 1 106221. 1144. 0.990 107310. 0.984 0.996 1 6 1 40065. 725. 0.938 42703. 0.920 0.956 0 6 1 91639. 1019. 0.812 112813. 0.822 0.803 0 5 1 20580. 435. 0.787 26156. 0.822 0.752 1 5 1 111351. 1036. 0.938 118683. 0.920 0.956 2 5 1 52880. 762. 0.976 54166. 0.967 0.986 3 5 1 50630. 782. 0.899 56318. 0.868 0.930 4 5 1 34068. 627. 0.876 38889. 0.823 0.929 5 4 1 15878. 309. 0.837 18971. 0.792 0.882 4 4 1 23523. 467. 0.861 27325. 0.798 0.923 3 4 1 21234. 436. 0.878 24184. 0.823 0.933 2 4 1 18840. 393. 0.930 20258. 0.915 0.945 1 4 1 18015. 373. 0.955 18862. 0.954 0.956 0 4 1 18922. 367. 0.723 26157. 0.695 0.752 0 3 1 19489. 361. 0.690 28248. 0.695 0.685 1 3 1 22716. 406. 0.977 23244. 0.970 0.985 2 3 1 14775. 295. 0.889 16625. 0.845 0.933 3 3 1 7247. 176. 0.853 8501. 0.794 0.911 4 3 1 9053. 206. 0.799 11326. 0.797 0.801 5 3 1 13527. 264. 0.783 17266. 0.766 0.801 6 3 1 4641. 232. 0.757 6130. 0.766 0.749 6 2 1 3570. 207. 0.677 5276. 0.704 0.649 5 2 1 10937. 233. 0.701 15607. 0.704 0.698 4 2 1 16276. 324. 0.728 22369. 0.758 0.698 3 2 1 42818. 571. 0.754 56794. 0.758 0.750 2 2 1 12388. 250. 0.841 14738. 0.799 0.882 1 2 1 13496. 251. 0.971 13897. 0.967 0.975 0 2 1 30636. 376. 0.528 57973. 0.513 0.544 0 1 1 357. 56. 0.710 503. 0.727 0.692 1 1 1 13856. 219. 0.500 27709. 0.519 0.481 2 1 1 5967. 121. 0.608 9813. 0.625 0.592 3 1 1 17972. 338. 0.632 28416. 0.673 0.592 4 1 1 3961. 155. 0.632 6263. 0.673 0.592 5 1 1 5125. 185. 0.605 8465. 0.619 0.592 6 1 1 3899. 193. 0.634 6147. 0.619 0.649 6 0 1 1766. 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13 8 162. 726. 0.582 278. 0.626 0.538 0 12 9 1554. 385. 0.591 2630. 0.627 0.555 -1 12 9 2327. 426. 0.589 3948. 0.624 0.555 -2 12 9 1259. 417. 0.589 2136. 0.624 0.555 -3 12 9 2145. 457. 0.616 3484. 0.624 0.608 -5 11 9 2132. 436. 0.632 3376. 0.656 0.608 -7 10 9 4782. 478. 0.658 7271. 0.658 0.658 -8 9 9 2875. 471. 0.658 4371. 0.658 0.658 -9 8 9 1452. 447. 0.674 2155. 0.661 0.687 -9 7 9 2846. 444. 0.674 4224. 0.661 0.687 -10 6 9 2510. 485. 0.672 3736. 0.657 0.687 -11 4 9 450. 463. 0.691 652. 0.657 0.725 -11 3 9 1984. 469. 0.716 2769. 0.708 0.725 -11 2 9 1293. 455. 0.720 1795. 0.716 0.725 -11 0 10 1377. 480. 0.780 1765. 0.776 0.784 -11 1 10 8619. 560. 0.750 11493. 0.716 0.784 -11 2 10 -510. 794. 0.720 -708. 0.716 0.725 -10 4 10 5293. 483. 0.716 7387. 0.708 0.725 -10 5 10 935. 454. 0.691 1354. 0.657 0.725 -9 7 10 -1253. 765. 0.672 -1865. 0.657 0.687 -8 8 10 591. 429. 0.674 877. 0.661 0.687 -7 9 10 -157. 742. 0.659 -238. 0.661 0.658 -6 10 10 1899. 437. 0.659 2881. 0.661 0.658 -4 11 10 822. 393. 0.658 1249. 0.658 0.658 -2 12 10 3619. 455. 0.633 5717. 0.658 0.608 -1 12 10 -750. 708. 0.617 -1215. 0.627 0.608 0 12 10 3396. 449. 0.632 5375. 0.627 0.637 -3 11 11 4168. 476. 0.673 6195. 0.658 0.687 -2 11 11 1285. 432. 0.699 1839. 0.710 0.687 -1 11 11 3365. 454. 0.699 4817. 0.710 0.687 0 11 11 711. 435. 0.726 979. 0.710 0.743 -5 10 11 1311. 447. 0.674 1945. 0.661 0.687 -6 9 11 1405. 439. 0.688 2041. 0.661 0.716 -7 8 11 2624. 444. 0.686 3822. 0.657 0.716 -8 7 11 1391. 449. 0.712 1953. 0.708 0.716 -9 6 11 -1200. 763. 0.716 -1675. 0.708 0.725 -9 5 11 6814. 500. 0.720 9460. 0.716 0.725 -10 4 11 3811. 488. 0.720 5291. 0.716 0.725 -10 3 11 2288. 475. 0.748 3059. 0.716 0.780 -10 2 11 1639. 450. 0.750 2186. 0.716 0.784 -10 0 12 4340. 511. 0.780 5563. 0.776 0.784 -10 1 12 6703. 542. 0.780 8592. 0.776 0.784 -10 2 12 433. 800. 0.780 555. 0.776 0.784 -9 4 12 2545. 451. 0.748 3403. 0.716 0.780 -9 5 12 1607. 449. 0.720 2231. 0.716 0.725 -8 6 12 9. 452. 0.720 12. 0.716 0.725 -7 7 12 206. 707. 0.716 288. 0.708 0.725 -7 8 12 379. 755. 0.712 532. 0.708 0.716 -6 8 12 -51. 664. 0.712 -72. 0.708 0.716 -5 9 12 130. 727. 0.712 183. 0.708 0.716 -4 10 12 -376. 769. 0.714 -526. 0.712 0.716 -3 10 12 1944. 440. 0.742 2620. 0.712 0.772 0 11 12 2676. 494. 0.752 3560. 0.761 0.743 -1 11 12 474. 440. 0.727 652. 0.712 0.743 0 10 13 -902. 767. 0.809 -1116. 0.788 0.829 -1 10 13 6529. 518. 0.764 8542. 0.757 0.772 -2 10 13 324. 447. 0.764 424. 0.757 0.772 -4 9 13 6437. 524. 0.740 8699. 0.708 0.772 -3 9 13 543. 418. 0.764 710. 0.757 0.772 -5 8 13 9116. 548. 0.769 11861. 0.757 0.780 -6 8 13 -81. 732. 0.744 -109. 0.708 0.780 -7 7 13 -81. 735. 0.748 -108. 0.716 0.780 -6 7 13 9962. 535. 0.772 12898. 0.765 0.780 -7 6 13 7839. 512. 0.772 10149. 0.765 0.780 -8 5 13 6289. 502. 0.774 8122. 0.765 0.784 -8 4 13 -591. 723. 0.774 -763. 0.765 0.784 -9 3 13 430. 451. 0.780 551. 0.776 0.784 -9 2 13 96. 464. 0.780 123. 0.776 0.784 -9 1 13 -78. 816. 0.813 -96. 0.776 0.849 -9 0 13 -483. 486. 0.828 -583. 0.807 0.849 -8 0 14 3482. 477. 0.833 4179. 0.817 0.849 -8 1 14 6304. 519. 0.828 7614. 0.807 0.849 -8 2 14 4264. 497. 0.813 5247. 0.776 0.849 -8 3 14 5412. 493. 0.809 6689. 0.776 0.842 -7 4 14 3127. 451. 0.809 3865. 0.776 0.842 -7 5 14 -26. 787. 0.774 -34. 0.765 0.784 -6 6 14 286. 713. 0.774 369. 0.765 0.784 -5 7 14 -599. 728. 0.772 -776. 0.765 0.780 -4 8 14 443. 446. 0.772 574. 0.765 0.780 -3 8 14 51. 719. 0.801 64. 0.765 0.838 0 9 14 -53. 764. 0.842 -63. 0.795 0.889 -1 9 14 79. 739. 0.817 97. 0.795 0.838 -2 9 14 0. 755. 0.797 0. 0.757 0.838 0 8 15 6121. 533. 0.854 7169. 0.815 0.893 -1 8 15 397. 738. 0.848 468. 0.803 0.893 -2 8 15 4583. 521. 0.818 5599. 0.795 0.842 -4 7 15 374. 767. 0.818 457. 0.795 0.842 -3 7 15 6928. 520. 0.818 8464. 0.795 0.842 -5 6 15 771. 450. 0.824 935. 0.807 0.842 -6 5 15 427. 729. 0.809 528. 0.776 0.842 -6 4 15 4236. 478. 0.828 5116. 0.807 0.849 -7 3 15 2544. 504. 0.828 3073. 0.807 0.849 -7 2 15 1216. 441. 0.833 1460. 0.817 0.849 -7 1 15 291. 448. 0.859 339. 0.817 0.900 -7 0 15 2098. 449. 0.861 2438. 0.817 0.904 -6 0 16 7883. 539. 0.873 9032. 0.841 0.904 -6 1 16 486. 481. 0.865 562. 0.825 0.904 -6 2 16 6136. 553. 0.859 7146. 0.817 0.900 -5 3 16 6368. 480. 0.863 7382. 0.825 0.900 -6 3 16 451. 452. 0.833 541. 0.817 0.849 -5 4 16 -528. 751. 0.854 -619. 0.807 0.900 -4 5 16 -368. 763. 0.854 -431. 0.807 0.900 -3 6 16 299. 436. 0.858 349. 0.815 0.900 -2 6 16 234. 741. 0.858 273. 0.815 0.900 -1 6 16 77. 721. 0.878 88. 0.825 0.930 0 6 16 56. 446. 0.877 64. 0.820 0.934 0 7 16 -1097. 776. 0.870 -1261. 0.810 0.930 -1 7 16 -698. 758. 0.858 -814. 0.815 0.900 -2 7 16 -1414. 778. 0.858 -1649. 0.815 0.900 -2 5 17 3524. 526. 0.880 4006. 0.825 0.934 -1 5 17 2922. 504. 0.877 3331. 0.820 0.934 0 5 17 4946. 538. 0.892 5547. 0.836 0.947 0 4 17 1441. 477. 0.898 1604. 0.844 0.952 -1 4 17 5043. 500. 0.885 5696. 0.836 0.934 -2 4 17 1315. 467. 0.877 1499. 0.820 0.934 -3 4 17 3543. 489. 0.865 4097. 0.825 0.904 -4 3 17 2114. 477. 0.865 2445. 0.825 0.904 -3 3 17 337. 715. 0.880 383. 0.825 0.934 -4 2 17 314. 757. 0.888 354. 0.841 0.934 -5 2 17 919. 473. 0.865 1063. 0.825 0.904 -5 1 17 -296. 791. 0.873 -339. 0.841 0.904 -4 1 17 -596. 781. 0.885 -673. 0.836 0.934 -4 0 17 -103. 776. 0.888 -116. 0.836 0.939 -5 0 17 1209. 478. 0.888 1362. 0.841 0.934 -3 0 18 9331. 606. 0.902 10345. 0.865 0.939 -2 0 18 743. 481. 0.920 808. 0.872 0.968 -1 0 18 11442. 620. 0.920 12436. 0.872 0.968 0 0 18 -161. 524. 0.935 -172. 0.906 0.965 0 1 18 9998. 616. 0.919 10884. 0.872 0.965 -1 1 18 -894. 808. 0.920 -972. 0.872 0.968 -2 1 18 9437. 592. 0.908 10390. 0.865 0.952 -3 1 18 244. 794. 0.888 275. 0.836 0.939 -2 2 18 665. 482. 0.888 749. 0.836 0.939 -1 2 18 9237. 578. 0.912 10125. 0.872 0.952 0 2 18 -688. 837. 0.920 -748. 0.872 0.968 0 3 18 5239. 564. 0.912 5743. 0.872 0.952 -1 3 18 -1703. 882. 0.894 -1904. 0.836 0.952 1 2 2 62151. 577. 0.861 72174. 0.791 0.932 1 2 2 41383. 476. 0.528 78448. 0.519 0.536 1 2 2 75252. 635. 0.955 78829. 0.954 0.955 1 2 2 68057. 597. 0.895 76077. 0.855 0.934 1 2 2 66181. 585. 0.820 80667. 0.789 0.851 1 2 2 47606. 501. 0.621 76678. 0.626 0.615 1 2 2 80429. 645. 0.984 81701. 0.983 0.986 1 2 2 64102. 585. 0.869 73729. 0.806 0.933 1 2 2 53080. 529. 0.632 83962. 0.625 0.640 1 2 2 67864. 605. 0.879 77193. 0.883 0.875 1 2 2 71189. 606. 0.915 77831. 0.884 0.945 1 2 2 62983. 578. 0.855 73659. 0.799 0.911 1 2 2 36087. 438. 0.497 72590. 0.513 0.481 1 2 2 78577. 643. 0.985 79755. 0.982 0.988 1 2 2 68383. 601. 0.884 77367. 0.835 0.933 1 2 2 58435. 563. 0.739 79112. 0.727 0.750 1 2 2 59460. 565. 0.761 78144. 0.767 0.754 1 2 2 77853. 637. 0.959 81162. 0.943 0.975 1 2 2 63789. 578. 0.861 74076. 0.791 0.932 1 2 2 42540. 478. 0.528 80641. 0.519 0.536 1 2 2 77919. 636. 0.955 81623. 0.954 0.955 1 2 2 67625. 595. 0.895 75594. 0.855 0.934 1 2 2 64831. 585. 0.820 79022. 0.789 0.851 1 2 2 46248. 505. 0.621 74491. 0.626 0.615 1 2 2 78108. 644. 0.984 79344. 0.983 0.986 1 2 2 64822. 581. 0.869 74557. 0.806 0.933 1 2 2 52879. 535. 0.632 83644. 0.625 0.640 1 2 2 70621. 605. 0.879 80329. 0.883 0.875 1 2 2 70383. 608. 0.915 76950. 0.884 0.945 1 2 2 62962. 578. 0.855 73635. 0.799 0.911 1 2 2 36799. 448. 0.497 74022. 0.513 0.481 1 2 2 78359. 644. 0.985 79533. 0.982 0.988 1 2 2 67728. 594. 0.884 76626. 0.835 0.933 1 2 2 61172. 567. 0.739 82818. 0.727 0.750 1 2 2 59612. 563. 0.761 78344. 0.767 0.754 1 2 2 77347. 631. 0.959 80635. 0.943 0.975 3 7 5 37611. 777. 0.690 54514. 0.695 0.685 3 7 5 53706. 917. 0.971 55302. 0.967 0.975 3 7 5 49072. 897. 0.869 56477. 0.806 0.932 3 7 5 28377. 687. 0.580 48894. 0.625 0.536 3 7 5 51266. 900. 0.923 55523. 0.920 0.926 3 7 5 50411. 889. 0.901 55948. 0.868 0.934 3 7 5 48915. 852. 0.825 59260. 0.799 0.851 3 7 5 28940. 690. 0.556 52026. 0.569 0.544 3 7 5 54167. 927. 0.990 54722. 0.984 0.996 3 7 5 49264. 900. 0.884 55737. 0.835 0.933 3 7 5 33855. 745. 0.683 49536. 0.727 0.640 3 7 5 44495. 852. 0.822 54158. 0.822 0.821 3 7 5 50231. 898. 0.930 54011. 0.915 0.945 3 7 5 49815. 880. 0.851 58565. 0.791 0.911 3 7 5 23428. 617. 0.500 46851. 0.519 0.481 3 7 5 54044. 922. 0.977 55301. 0.970 0.985 3 7 5 50118. 895. 0.889 56392. 0.845 0.933 3 7 5 38961. 803. 0.770 50613. 0.789 0.750 3 7 5 37904. 776. 0.690 54938. 0.695 0.685 3 7 5 53324. 929. 0.971 54909. 0.967 0.975 3 7 5 53133. 915. 0.869 61151. 0.806 0.932 3 7 5 29119. 681. 0.580 50173. 0.625 0.536 3 7 5 50501. 896. 0.923 54694. 0.920 0.926 3 7 5 51333. 901. 0.901 56971. 0.868 0.934 3 7 5 45991. 848. 0.825 55717. 0.799 0.851 3 7 5 27849. 679. 0.556 50065. 0.569 0.544 3 7 5 53684. 934. 0.990 54234. 0.984 0.996 3 7 5 51131. 884. 0.884 57849. 0.835 0.933 3 7 5 35677. 753. 0.683 52202. 0.727 0.640 3 7 5 44956. 849. 0.822 54720. 0.822 0.821 3 7 5 49871. 907. 0.930 53624. 0.915 0.945 3 7 5 48622. 897. 0.851 57163. 0.791 0.911 3 7 5 23563. 622. 0.500 47121. 0.519 0.481 3 7 5 54359. 929. 0.977 55623. 0.970 0.985 3 7 5 50681. 885. 0.889 57026. 0.845 0.933 3 7 5 40851. 801. 0.770 53068. 0.789 0.750 :: Correction Based on 2 Psi-scans :: 3494 Reflections Processed :: MIN Transmission = 0.49860 for the 0, 5, 3 :: MAX Transmission = 0.98985 for the 4, 9, 4 :: MEAN Transmission = 0.79120 :: Average Time per Reflection = 0.0002 Seconds " S588A " PLATON-SUMMARY Page 3 =========== ********************************************************* N O T I C E ************************************************** =========== PLATON Reference : Spek, A.L. (1990), Acta Cryst. A46, C-34 - Output Values (Esd) may have been set to 99, 999 or 9999 to Avoid Format Overflow - Derived Parameter SU's (= Esd's) may be Incorrect in Cases where Covariances in the Atom Parameters should have been taken into Account (e.g. Those Involving Atoms That were Refined with Constraints) - ROUNDING, in particular of the Input Coordinate Data, may give deviating values for derived geometry parameters. However, differences should be within the associated esd-range. - PLATON is NOT a Finished Program. The Implementation of Additional Options is Planned. Some of the More Advanced Features are Experimental and may Contain Loose Ends. - The Communication of Glitches Encountered will be Appreciated: INTERNET/E-mail: A.L.SPEK@CHEM.UU.NL - Recent versions of PLATON may be obtained by Anonymous FTP from xraysoft.chem.uu.nl :: Input Data from File s588a.ins - Data Type :: NORMAL END of PLATON run - OUTPUT on FILE s588a.lis & s588a.lps