+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + s92 started at 18:09:36 on 02-Aug-2004 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL S92 in P-1 CELL 0.71073 11.352 12.894 17.223 68.61 83.13 80.13 ZERR 2.00 0.002 0.003 0.003 0.03 0.03 0.03 LATT 1 SFAC C H N O F UNIT 96 104 4 22 12 V = 2308.10 F(000) = 992.0 Mu = 0.11 mm-1 Cell Wt = 1893.83 Rho = 1.362 L.S. 4 BOND FMAP 2 PLAN 10 OMIT 0 1 1 OMIT 0 1 0 OMIT -1 -1 1 OMIT -2 1 1 OMIT 1 0 0 OMIT -5 3 1 OMIT -1 2 1 OMIT 3 5 0 OMIT 3 -1 4 OMIT 0 0 1 OMIT -3 -4 1 OMIT 5 4 6 OMIT -2 -2 1 WGHT 0.100000 FVAR 0.33682 0.80028 O1 4 0.33352 0.19132 0.01883 11.00000 0.05580 0.02590 = 0.02434 -0.00756 -0.00530 -0.00258 O2 4 0.07451 0.33076 -0.10204 11.00000 0.03831 0.04436 = 0.03097 -0.00927 -0.00071 0.00172 O3 4 -0.12761 0.38828 -0.00986 11.00000 0.04091 0.03095 = 0.04135 -0.01213 0.00993 -0.00891 O4 4 0.23186 0.20923 0.55336 11.00000 0.03974 0.02022 = 0.02829 -0.01028 -0.00380 -0.00106 O5 4 0.37947 -0.08621 0.45492 11.00000 0.03889 0.03234 = 0.02418 -0.01128 -0.00208 -0.01267 O6 4 0.49669 0.02825 0.30504 11.00000 0.03194 0.02353 = 0.03089 -0.00788 -0.00370 -0.00441 N1 3 0.26518 0.44283 -0.07676 11.00000 0.03438 0.03046 = 0.02851 -0.00389 0.00579 0.00043 H1 2 0.22479 -0.11589 0.63742 11.00000 0.03909 N2 3 0.30869 -0.09803 0.63795 11.00000 0.03018 0.02184 = 0.02296 -0.00903 0.00073 -0.00529 H2 2 0.33368 0.45459 -0.07496 11.00000 0.05226 C1 1 0.32362 0.27893 0.05362 11.00000 0.05185 0.02700 = 0.02797 -0.00933 -0.00331 -0.00560 AFIX 23 H1A 2 0.40019 0.30629 0.04587 11.00000 -1.20000 H1B 2 0.30262 0.24875 0.11312 11.00000 -1.20000 AFIX 0 C2 1 0.22918 0.37488 0.01170 11.00000 0.04321 0.03127 = 0.02409 -0.00641 0.00556 -0.00305 AFIX 23 H2A 2 0.15641 0.34473 0.01204 11.00000 -1.20000 H2B 2 0.21135 0.42420 0.04397 11.00000 -1.20000 AFIX 0 C3 1 0.27190 0.38214 -0.13796 11.00000 0.04191 0.03904 = 0.02404 -0.00600 0.00605 0.00443 AFIX 23 H3A 2 0.32494 0.41675 -0.18556 11.00000 -1.20000 H3B 2 0.30761 0.30483 -0.11132 11.00000 -1.20000 AFIX 0 C4 1 0.15440 0.38180 -0.16923 11.00000 0.04689 0.03988 = 0.02571 -0.00739 0.00025 0.00540 AFIX 23 H4A 2 0.11980 0.45846 -0.19919 11.00000 -1.20000 H4B 2 0.16718 0.34106 -0.20770 11.00000 -1.20000 AFIX 0 C5 1 -0.04391 0.34547 -0.12772 11.00000 0.04311 0.04662 = 0.04407 -0.02211 -0.00847 -0.00013 AFIX 23 H5A 2 -0.04705 0.29960 -0.16107 11.00000 -1.20000 H5B 2 -0.06777 0.42355 -0.16130 11.00000 -1.20000 AFIX 0 C6 1 -0.12601 0.31113 -0.05131 11.00000 0.04416 0.03233 = 0.05437 -0.01703 -0.00740 -0.00588 AFIX 23 H6A 2 -0.20602 0.31245 -0.06643 11.00000 -1.20000 H6B 2 -0.09782 0.23545 -0.01505 11.00000 -1.20000 AFIX 0 C7 1 -0.20484 0.36687 0.06334 11.00000 0.04308 0.03084 = 0.04695 -0.00423 0.01341 -0.00442 AFIX 23 H7A 2 -0.18599 0.28940 0.09997 11.00000 -1.20000 H7B 2 -0.28733 0.37876 0.04891 11.00000 -1.20000 AFIX 0 C8 1 -0.18902 0.44524 0.10720 11.00000 0.04301 0.03283 = 0.03246 -0.00199 0.00532 0.00551 AFIX 23 H8A 2 -0.20785 0.40956 0.16656 11.00000 -1.20000 H8B 2 -0.10561 0.45682 0.09981 11.00000 -1.20000 AFIX 0 C9 1 0.35874 0.08367 0.07490 11.00000 0.04687 0.02560 = 0.02081 -0.00840 -0.00449 -0.00257 C10 1 0.47832 0.03689 0.09011 11.00000 0.04283 0.03388 = 0.02680 -0.01858 -0.00273 -0.00277 C11 1 0.57686 0.09552 0.04891 11.00000 0.04938 0.03996 = 0.03807 -0.02321 0.00116 -0.00708 AFIX 43 H11 2 0.56289 0.16782 0.00980 11.00000 -1.20000 AFIX 0 C12 1 0.69085 0.04634 0.06648 11.00000 0.04539 0.06588 = 0.05837 -0.04104 0.00515 -0.01162 AFIX 43 H12 2 0.75458 0.08468 0.03856 11.00000 -1.20000 AFIX 0 C13 1 0.71385 -0.06408 0.12764 11.00000 0.04743 0.06236 = 0.06592 -0.03848 -0.01250 0.01090 AFIX 43 H13 2 0.79231 -0.09622 0.14001 11.00000 -1.20000 AFIX 0 C14 1 0.62327 -0.12153 0.16722 11.00000 0.05967 0.04394 = 0.04614 -0.02634 -0.01409 0.00998 AFIX 43 H14 2 0.64005 -0.19279 0.20722 11.00000 -1.20000 AFIX 0 C15 1 0.50148 -0.07588 0.14942 11.00000 0.05210 0.03236 = 0.02917 -0.01899 -0.00821 0.00457 C16 1 0.40681 -0.13524 0.18688 11.00000 0.06176 0.02542 = 0.02679 -0.00845 -0.00711 -0.00170 AFIX 43 H16 2 0.42283 -0.20840 0.22437 11.00000 -1.20000 AFIX 0 C17 1 0.28857 -0.08918 0.17034 11.00000 0.05702 0.03130 = 0.02435 -0.01177 -0.00239 -0.00873 C18 1 0.18941 -0.14824 0.21070 11.00000 0.07420 0.03747 = 0.03959 -0.01096 0.00317 -0.02097 AFIX 43 H18 2 0.20376 -0.22165 0.24810 11.00000 -1.20000 AFIX 0 C19 1 0.07536 -0.09913 0.19538 11.00000 0.05977 0.05970 = 0.06523 -0.02328 0.01106 -0.02730 AFIX 43 H19 2 0.01231 -0.13835 0.22346 11.00000 -1.20000 AFIX 0 C20 1 0.05092 0.01089 0.13731 11.00000 0.04943 0.05708 = 0.07034 -0.02482 -0.00411 -0.01148 AFIX 43 H20 2 -0.02808 0.04303 0.12692 11.00000 -1.20000 AFIX 0 C21 1 0.14088 0.07025 0.09654 11.00000 0.04898 0.03867 = 0.04747 -0.01634 -0.01037 -0.00629 AFIX 43 H21 2 0.12324 0.14209 0.05748 11.00000 -1.20000 AFIX 0 C22 1 0.26295 0.02365 0.11289 11.00000 0.04639 0.03208 = 0.02710 -0.01342 -0.00483 -0.00579 C23 1 0.24423 0.10366 0.62143 11.00000 0.03652 0.02145 = 0.02656 -0.00728 -0.00239 -0.00267 AFIX 23 H23A 2 0.16641 0.08205 0.64529 11.00000 -1.20000 H23B 2 0.28851 0.10756 0.66487 11.00000 -1.20000 AFIX 0 C24 1 0.31260 0.02139 0.58236 11.00000 0.03176 0.02071 = 0.02553 -0.00767 -0.00235 -0.00422 AFIX 23 H24A 2 0.27877 0.03415 0.52999 11.00000 -1.20000 H24B 2 0.39541 0.03498 0.57008 11.00000 -1.20000 AFIX 0 C25 1 0.38444 -0.18019 0.60201 11.00000 0.02920 0.02213 = 0.02827 -0.01079 0.00154 -0.00413 AFIX 23 H25A 2 0.46602 -0.16295 0.59103 11.00000 -1.20000 H25B 2 0.38574 -0.25558 0.64302 11.00000 -1.20000 AFIX 0 C26 1 0.33925 -0.17737 0.52253 11.00000 0.03536 0.02435 = 0.02866 -0.01167 0.00167 -0.00896 AFIX 23 H26A 2 0.36886 -0.24741 0.51336 11.00000 -1.20000 H26B 2 0.25239 -0.16855 0.52674 11.00000 -1.20000 AFIX 0 C27 1 0.33678 -0.07289 0.37707 11.00000 0.03331 0.03260 = 0.02851 -0.01535 -0.00482 -0.00479 AFIX 23 H27A 2 0.25052 -0.07135 0.38230 11.00000 -1.20000 H27B 2 0.37295 -0.13518 0.35944 11.00000 -1.20000 AFIX 0 C28 1 0.36953 0.03513 0.31460 11.00000 0.03363 0.02936 = 0.02969 -0.01130 -0.00732 -0.00046 AFIX 23 H28A 2 0.33763 0.04880 0.26141 11.00000 -1.20000 H28B 2 0.33568 0.09690 0.33342 11.00000 -1.20000 AFIX 0 C29 1 0.53541 0.13313 0.25843 11.00000 0.04660 0.02376 = 0.02475 -0.00609 -0.00679 -0.00624 AFIX 23 H29A 2 0.48768 0.19154 0.27608 11.00000 -1.20000 H29B 2 0.52537 0.15157 0.19954 11.00000 -1.20000 AFIX 0 C30 1 0.33516 -0.12704 0.72802 11.00000 0.03930 0.02472 = 0.02052 -0.00614 0.00208 -0.00718 AFIX 23 H30A 2 0.28842 -0.07105 0.74872 11.00000 -1.20000 H30B 2 0.30904 -0.19906 0.76083 11.00000 -1.20000 AFIX 0 C31 1 0.19242 0.30054 0.57884 11.00000 0.03525 0.01882 = 0.02293 -0.00626 -0.00407 -0.00247 C32 1 0.06994 0.33705 0.58456 11.00000 0.03245 0.02105 = 0.02189 -0.00332 -0.00470 -0.00540 C33 1 -0.01793 0.28311 0.56666 11.00000 0.03795 0.02488 = 0.03101 -0.00661 -0.00469 -0.00896 AFIX 43 H33 2 0.00558 0.22027 0.55120 11.00000 -1.20000 AFIX 0 C34 1 -0.13595 0.32393 0.57229 11.00000 0.03508 0.03742 = 0.03628 -0.00667 -0.00577 -0.01545 AFIX 43 H34 2 -0.19246 0.28841 0.56033 11.00000 -1.20000 AFIX 0 C35 1 -0.17485 0.41851 0.59574 11.00000 0.02752 0.03875 = 0.03432 -0.00717 0.00006 -0.00573 AFIX 43 H35 2 -0.25628 0.44435 0.59925 11.00000 -1.20000 AFIX 0 C36 1 -0.09480 0.47217 0.61322 11.00000 0.02920 0.03066 = 0.02826 -0.00740 0.00182 -0.00237 AFIX 43 H36 2 -0.12187 0.53429 0.62903 11.00000 -1.20000 AFIX 0 C37 1 0.03112 0.43460 0.60770 11.00000 0.03011 0.02497 = 0.02076 -0.00366 -0.00102 -0.00400 C38 1 0.11561 0.49028 0.62293 11.00000 0.03304 0.02192 = 0.02336 -0.00720 -0.00203 -0.00252 AFIX 43 H38 2 0.09003 0.55352 0.63761 11.00000 -1.20000 AFIX 0 C39 1 0.23808 0.45290 0.61655 11.00000 0.03020 0.02146 = 0.02068 -0.00470 -0.00246 -0.00460 C40 1 0.32552 0.50947 0.63218 11.00000 0.03649 0.02574 = 0.02960 -0.01033 -0.00168 -0.00777 AFIX 43 H40 2 0.30064 0.57193 0.64794 11.00000 -1.20000 AFIX 0 C41 1 0.44434 0.47323 0.62433 11.00000 0.03251 0.03692 = 0.03852 -0.01367 -0.00343 -0.01070 AFIX 43 H41 2 0.50014 0.51093 0.63467 11.00000 -1.20000 AFIX 0 C42 1 0.48372 0.37805 0.60040 11.00000 0.02699 0.03397 = 0.04249 -0.01292 -0.00244 -0.00252 AFIX 43 H42 2 0.56536 0.35447 0.59454 11.00000 -1.20000 AFIX 0 C43 1 0.40380 0.32088 0.58592 11.00000 0.03095 0.02647 = 0.03488 -0.01083 -0.00272 -0.00030 AFIX 43 H43 2 0.43125 0.25816 0.57090 11.00000 -1.20000 AFIX 0 C44 1 0.27824 0.35621 0.59355 11.00000 0.02982 0.02185 = 0.02257 -0.00622 -0.00347 -0.00268 C45 1 1.06026 0.24752 0.28496 11.00000 0.03513 0.03648 = 0.10433 -0.01914 0.01255 -0.00070 C46 1 0.93481 0.21722 0.31321 11.00000 0.04124 0.02898 = 0.03329 -0.00856 -0.00454 -0.00598 C47 1 0.36450 0.46449 0.21257 11.00000 0.03817 0.04239 = 0.04135 -0.01754 -0.00698 -0.00581 C48 1 0.48816 0.46470 0.17053 11.00000 0.04787 0.02446 = 0.03581 -0.01175 0.00716 -0.00529 F1 5 1.12676 0.18656 0.25016 11.00000 0.05193 0.15480 = 0.16586 -0.10968 0.03533 -0.01979 F2 5 1.06348 0.35406 0.25540 11.00000 0.07427 0.07371 = 0.27866 -0.03961 0.05641 -0.03300 F3 5 1.12488 0.22889 0.35128 21.00000 0.04014 0.21430 = 0.14727 -0.11512 -0.00673 -0.03634 F3' 5 1.05478 0.30132 0.19088 -21.00000 0.01561 0.10427 = 0.04740 0.03941 0.01835 0.01396 F4 5 0.31656 0.56600 0.21562 11.00000 0.06174 0.06492 = 0.07983 -0.03301 0.01184 0.01186 F5 5 0.28808 0.43958 0.17107 11.00000 0.04774 0.13654 = 0.08805 -0.06015 -0.00768 -0.03096 F6 5 0.35610 0.39451 0.29157 11.00000 0.05154 0.07615 = 0.05106 -0.00814 0.01175 -0.01301 O7 4 0.85213 0.29581 0.29880 11.00000 0.03531 0.04222 = 0.05502 -0.01288 -0.00097 0.00034 O8 4 0.92757 0.11504 0.34936 11.00000 0.04310 0.03744 = 0.07071 -0.00753 -0.00583 -0.00501 O9 4 0.49874 0.53650 0.10050 11.00000 0.04645 0.06262 = 0.03986 -0.00266 -0.00054 0.00113 O10 4 0.56841 0.39512 0.21291 11.00000 0.03671 0.03591 = 0.06093 0.00108 -0.00022 -0.00101 O11 4 0.93383 0.04087 0.52105 10.60000 0.10540 0.17839 = 0.09534 -0.00232 -0.00790 0.05463 HKLF 4 Covalent radii and connectivity table for S92 in P-1 C 0.770 H 0.320 N 0.700 O 0.660 F 0.640 O1 - C9 C1 O2 - C4 C5 O3 - C7 C6 O4 - C31 C23 O5 - C26 C27 O6 - C29 C28 N1 - C8_$1 C2 C3 N2 - C24 C25 C30 C1 - O1 C2 C2 - N1 C1 C3 - C4 N1 C4 - O2 C3 C5 - O2 C6 C6 - O3 C5 C7 - O3 C8 C8 - N1_$1 C7 C9 - O1 C22 C10 C10 - C9 C11 C15 C11 - C12 C10 C12 - C11 C13 C13 - C14 C12 C14 - C13 C15 C15 - C16 C14 C10 C16 - C15 C17 C17 - C16 C18 C22 C18 - C19 C17 C19 - C18 C20 C20 - C21 C19 C21 - C20 C22 C22 - C9 C21 C17 C23 - O4 C24 C24 - N2 C23 C25 - C26 N2 C26 - O5 C25 C27 - O5 C28 C28 - O6 C27 C29 - O6 C30_$2 C30 - C29_$2 N2 C31 - O4 C32 C44 C32 - C31 C33 C37 C33 - C34 C32 C34 - C33 C35 C35 - C36 C34 C36 - C35 C37 C37 - C38 C36 C32 C38 - C37 C39 C39 - C38 C44 C40 C40 - C41 C39 C41 - C40 C42 C42 - C43 C41 C43 - C42 C44 C44 - C31 C43 C39 C45 - F1 F2 F3 F3' C46 C46 - O7 O8 C45 C47 - F6 F5 F4 C48 C48 - O9 O10 C47 F1 - C45 F3' F2 - C45 F3' F3 - C45 F3' - C45 F2 F1 F4 - C47 F5 - C47 F6 - C47 O7 - C46 O8 - C46 O9 - C48 O10 - C48 O11 - no bonds found Operators for generating equivalent atoms: $1 -x, -y+1, -z $2 -x+1, -y, -z+1 75229 Reflections read, of which 122 rejected -14 =< h =< 14, -16 =< k =< 16, -22 =< l =< 22, Max. 2-theta = 54.94 0 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) 1 1 0 706.61 8.81 12 48.84 1 Inconsistent equivalents 10538 Unique reflections, of which 0 suppressed R(int) = 0.0630 R(sigma) = 0.0379 Friedel opposites merged Maximum memory for data reduction = 5327 / 105405 Default effective X-H distances for T = 20.0 C AFIX m = 1 2 3 4 4[N] 3[N] 15[B] 8[O] 9 9[N] 16 d(X-H) = 0.98 0.97 0.96 0.93 0.86 0.89 1.10 0.82 0.93 0.86 0.93 Note that these distances are chosen to give the best fit to the X-ray data and so avoid the introduction of systematic error. The true internuclear distances are longer and do not vary with temperature ! The apparent variation with temperature is caused by libration. ** Cell contents from UNIT instruction and atom list do not agree ** Unit-cell contents from UNIT instruction and atom list resp. C 96.00 96.00 H 104.00 104.00 N 4.00 4.00 O 22.00 21.20 F 12.00 12.00 Least-squares cycle 1 Maximum vector length = 511 Memory required = 7038 / 854698 wR2 = 0.1849 before cycle 1 for 10538 data and 622 / 622 parameters GooF = S = 1.250; Restrained GooF = 1.250 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.33699 0.00070 0.235 OSF 2 0.78276 0.00491 -3.572 FVAR 2 Mean shift/esd = 0.168 Maximum = -3.572 for FVAR 2 Max. shift = 0.023 A for H2 Max. dU = 0.010 for F3' Least-squares cycle 2 Maximum vector length = 511 Memory required = 7038 / 854698 wR2 = 0.1843 before cycle 2 for 10538 data and 622 / 622 parameters GooF = S = 1.246; Restrained GooF = 1.246 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.33701 0.00070 0.032 OSF 2 0.78092 0.00502 -0.366 FVAR 2 Mean shift/esd = 0.055 Maximum = -0.699 for z F2 Max. shift = 0.007 A for H2 Max. dU =-0.001 for F3' Least-squares cycle 3 Maximum vector length = 511 Memory required = 7038 / 854698 wR2 = 0.1843 before cycle 3 for 10538 data and 622 / 622 parameters GooF = S = 1.246; Restrained GooF = 1.246 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.33701 0.00070 -0.001 OSF 2 0.78008 0.00501 -0.168 FVAR 2 Mean shift/esd = 0.009 Maximum = -0.171 for y F3' Max. shift = 0.002 A for H2 Max. dU = 0.000 for F3' Least-squares cycle 4 Maximum vector length = 511 Memory required = 7038 / 854698 wR2 = 0.1843 before cycle 4 for 10538 data and 622 / 622 parameters GooF = S = 1.246; Restrained GooF = 1.246 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.33701 0.00070 -0.001 OSF 2 0.77987 0.00500 -0.043 FVAR 2 Mean shift/esd = 0.003 Maximum = 0.048 for U23 F2 Max. shift = 0.001 A for H2 Max. dU = 0.000 for F3' Largest correlation matrix elements -0.716 U23 F3 / U22 F3 -0.589 z F1 / y F1 -0.534 U12 C13 / U13 C13 -0.705 U23 F3 / U33 F3 -0.583 z F3 / y F3 -0.533 U23 C10 / U22 C10 -0.704 U23 F1 / U22 F1 -0.577 U23 F5 / U22 F5 -0.532 U23 C11 / U22 C11 -0.697 U23 F1 / U33 F1 -0.567 U23 C13 / U33 C13 -0.532 U23 C14 / U33 C14 -0.620 U23 C12 / U22 C12 -0.563 U23 F5 / U33 F5 -0.527 z C12 / y C12 -0.607 U12 F1 / U13 F1 -0.554 U12 F3 / U13 F3 -0.520 U12 C12 / U13 C12 -0.595 U23 C12 / U33 C12 -0.535 U23 C14 / U22 C14 -0.512 U23 C11 / U33 C11 -0.594 U23 C13 / U22 C13 -0.535 U23 C15 / U22 C15 -0.505 U23 C15 / U33 C15 Idealized hydrogen atom generation before cycle 5 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H1A 0.4002 0.3063 0.0458 23 0.970 0.000 C1 O1 C2 H1B 0.3026 0.2488 0.1131 23 0.970 0.000 C1 O1 C2 H2A 0.1564 0.3448 0.0121 23 0.970 0.000 C2 N1 C1 H2B 0.2115 0.4243 0.0439 23 0.970 0.000 C2 N1 C1 H3A 0.3249 0.4167 -0.1855 23 0.970 0.000 C3 C4 N1 H3B 0.3075 0.3048 -0.1112 23 0.970 0.000 C3 C4 N1 H4A 0.1198 0.4584 -0.1991 23 0.970 0.000 C4 O2 C3 H4B 0.1672 0.3410 -0.2077 23 0.970 0.000 C4 O2 C3 H5A -0.0471 0.2994 -0.1609 23 0.970 0.000 C5 O2 C6 H5B -0.0679 0.4234 -0.1612 23 0.970 0.000 C5 O2 C6 H6A -0.2060 0.3126 -0.0665 23 0.970 0.000 C6 O3 C5 H6B -0.0979 0.2355 -0.0151 23 0.970 0.000 C6 O3 C5 H7A -0.1859 0.2895 0.0999 23 0.970 0.000 C7 O3 C8 H7B -0.2872 0.3788 0.0488 23 0.970 0.000 C7 O3 C8 H8A -0.2078 0.4096 0.1665 23 0.970 0.000 C8 N1_$1 C7 H8B -0.1055 0.4569 0.0997 23 0.970 0.000 C8 N1_$1 C7 H11 0.5630 0.1679 0.0098 43 0.930 0.000 C11 C12 C10 H12 0.7546 0.0847 0.0385 43 0.930 0.000 C12 C11 C13 H13 0.7925 -0.0961 0.1397 43 0.930 0.000 C13 C14 C12 H14 0.6401 -0.1927 0.2072 43 0.930 0.000 C14 C13 C15 H16 0.4229 -0.2083 0.2243 43 0.930 0.000 C16 C15 C17 H18 0.2038 -0.2215 0.2480 43 0.930 0.000 C18 C19 C17 H19 0.0122 -0.1384 0.2233 43 0.930 0.000 C19 C18 C20 H20 -0.0281 0.0431 0.1266 43 0.930 0.000 C20 C21 C19 H21 0.1234 0.1422 0.0574 43 0.930 0.000 C21 C20 C22 H23A 0.1664 0.0820 0.6453 23 0.970 0.000 C23 O4 C24 H23B 0.2885 0.1075 0.6649 23 0.970 0.000 C23 O4 C24 H24A 0.2787 0.0341 0.5300 23 0.970 0.000 C24 N2 C23 H24B 0.3954 0.0350 0.5701 23 0.970 0.000 C24 N2 C23 H25A 0.4660 -0.1630 0.5911 23 0.970 0.000 C25 C26 N2 H25B 0.3857 -0.2556 0.6431 23 0.970 0.000 C25 C26 N2 H26A 0.3688 -0.2475 0.5134 23 0.970 0.000 C26 O5 C25 H26B 0.2523 -0.1686 0.5268 23 0.970 0.000 C26 O5 C25 H27A 0.2506 -0.0712 0.3822 23 0.970 0.000 C27 O5 C28 H27B 0.3730 -0.1351 0.3594 23 0.970 0.000 C27 O5 C28 H28A 0.3377 0.0488 0.2613 23 0.970 0.000 C28 O6 C27 H28B 0.3357 0.0970 0.3333 23 0.970 0.000 C28 O6 C27 H29A 0.4878 0.1917 0.2759 23 0.970 0.000 C29 O6 C30_$2 H29B 0.5255 0.1516 0.1994 23 0.970 0.000 C29 O6 C30_$2 H30A 0.2884 -0.0711 0.7488 23 0.970 0.000 C30 C29_$2 N2 H30B 0.3090 -0.1991 0.7609 23 0.970 0.000 C30 C29_$2 N2 H33 0.0055 0.2202 0.5513 43 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0.00085 0.00071 0.00071 0.00070 0.00038 C38 0.11550 0.49023 0.62299 1.00000 0.03313 0.02191 0.02340 -0.00718 -0.00207 -0.00252 0.02650 0.00249 0.00016 0.00014 0.00011 0.00000 0.00094 0.00086 0.00087 0.00071 0.00073 0.00070 0.00038 H38 0.08988 0.55344 0.63770 1.00000 0.03180 0.00000 0.00000 C39 0.23808 0.45288 0.61662 1.00000 0.03016 0.02146 0.02074 -0.00477 -0.00240 -0.00456 0.02468 0.00240 0.00015 0.00014 0.00011 0.00000 0.00089 0.00084 0.00083 0.00068 0.00069 0.00067 0.00037 C40 0.32548 0.50947 0.63222 1.00000 0.03656 0.02586 0.02965 -0.01039 -0.00163 -0.00765 0.03013 0.00253 0.00016 0.00015 0.00012 0.00000 0.00101 0.00092 0.00096 0.00078 0.00078 0.00075 0.00040 H40 0.30057 0.57193 0.64795 1.00000 0.03615 0.00000 0.00000 C41 0.44441 0.47325 0.62437 1.00000 0.03251 0.03691 0.03859 -0.01376 -0.00343 -0.01067 0.03502 0.00272 0.00017 0.00017 0.00013 0.00000 0.00099 0.00106 0.00109 0.00089 0.00083 0.00080 0.00044 H41 0.50021 0.51095 0.63471 1.00000 0.04202 0.00000 0.00000 C42 0.48372 0.37805 0.60044 1.00000 0.02702 0.03399 0.04261 -0.01285 -0.00225 -0.00240 0.03494 0.00276 0.00017 0.00016 0.00013 0.00000 0.00093 0.00105 0.00113 0.00090 0.00082 0.00077 0.00044 H42 0.56535 0.35445 0.59458 1.00000 0.04193 0.00000 0.00000 C43 0.40383 0.32088 0.58598 1.00000 0.03097 0.02656 0.03494 -0.01090 -0.00291 -0.00018 0.03120 0.00266 0.00016 0.00015 0.00012 0.00000 0.00095 0.00093 0.00102 0.00080 0.00079 0.00074 0.00041 H43 0.43130 0.25815 0.57099 1.00000 0.03744 0.00000 0.00000 C44 0.27819 0.35617 0.59358 1.00000 0.02979 0.02189 0.02269 -0.00622 -0.00336 -0.00259 0.02522 0.00241 0.00015 0.00014 0.00011 0.00000 0.00090 0.00085 0.00085 0.00070 0.00071 0.00068 0.00037 C45 1.06032 0.24762 0.28477 1.00000 0.03525 0.03642 0.10409 -0.01893 0.01277 -0.00093 0.06223 0.00435 0.00020 0.00020 0.00021 0.00000 0.00122 0.00130 0.00229 0.00137 0.00136 0.00097 0.00077 C46 0.93480 0.21725 0.31312 1.00000 0.04116 0.02912 0.03332 -0.00861 -0.00438 -0.00590 0.03490 0.00281 0.00018 0.00016 0.00012 0.00000 0.00110 0.00103 0.00105 0.00084 0.00085 0.00084 0.00044 C47 0.36452 0.46455 0.21248 1.00000 0.03815 0.04236 0.04129 -0.01747 -0.00704 -0.00599 0.03937 0.00282 0.00018 0.00018 0.00014 0.00000 0.00108 0.00116 0.00118 0.00098 0.00091 0.00088 0.00048 C48 0.48809 0.46469 0.17046 1.00000 0.04808 0.02439 0.03583 -0.01169 0.00732 -0.00528 0.03662 0.00301 0.00019 0.00016 0.00013 0.00000 0.00117 0.00095 0.00111 0.00087 0.00091 0.00084 0.00046 F1 1.12680 0.18670 0.25001 1.00000 0.05149 0.15468 0.16550 -0.10941 0.03478 -0.01928 0.11182 0.00302 0.00015 0.00021 0.00017 0.00000 0.00097 0.00202 0.00216 0.00185 0.00114 0.00111 0.00080 F2 1.06340 0.35414 0.25508 1.00000 0.07549 0.07387 0.27707 -0.04051 0.05720 -0.03363 0.15118 0.00571 0.00019 0.00019 0.00029 0.00000 0.00146 0.00152 0.00414 0.00199 0.00191 0.00112 0.00136 F3 1.12497 0.22919 0.35110 0.77987 0.03836 0.20889 0.14345 -0.11238 -0.00619 -0.03577 0.11354 0.00303 0.00018 0.00029 0.00019 0.00500 0.00118 0.00353 0.00260 0.00258 0.00132 0.00149 0.00138 F3' 1.05476 0.30113 0.19067 0.22013 0.02255 0.11256 0.05434 0.03923 0.01969 0.01488 0.08759 0.01726 0.00050 0.00083 0.00046 0.00500 0.00317 0.00749 0.00460 0.00436 0.00275 0.00346 0.00433 F4 0.31651 0.56600 0.21553 1.00000 0.06158 0.06492 0.07989 -0.03303 0.01184 0.01159 0.07063 0.00247 0.00013 0.00013 0.00011 0.00000 0.00090 0.00097 0.00110 0.00085 0.00078 0.00072 0.00044 F5 0.28808 0.43969 0.17092 1.00000 0.04770 0.13677 0.08806 -0.06032 -0.00752 -0.03097 0.08237 0.00204 0.00013 0.00017 0.00011 0.00000 0.00083 0.00164 0.00122 0.00120 0.00081 0.00092 0.00055 F6 0.35610 0.39455 0.29150 1.00000 0.05137 0.07619 0.05117 -0.00825 0.01162 -0.01317 0.06434 0.00229 0.00012 0.00013 0.00009 0.00000 0.00080 0.00101 0.00086 0.00077 0.00064 0.00070 0.00041 O7 0.85211 0.29581 0.29873 1.00000 0.03536 0.04215 0.05510 -0.01283 -0.00101 0.00037 0.04630 0.00222 0.00012 0.00012 0.00010 0.00000 0.00077 0.00085 0.00096 0.00073 0.00068 0.00065 0.00038 O8 0.92754 0.11501 0.34928 1.00000 0.04313 0.03754 0.07083 -0.00767 -0.00587 -0.00501 0.05361 0.00241 0.00014 0.00013 0.00011 0.00000 0.00086 0.00087 0.00114 0.00079 0.00078 0.00066 0.00043 O9 0.49871 0.53648 0.10043 1.00000 0.04646 0.06269 0.03999 -0.00277 -0.00063 0.00118 0.05533 0.00259 0.00014 0.00015 0.00010 0.00000 0.00089 0.00107 0.00090 0.00081 0.00071 0.00077 0.00044 O10 0.56843 0.39512 0.21291 1.00000 0.03674 0.03592 0.06109 0.00107 -0.00021 -0.00100 0.05048 0.00245 0.00013 0.00012 0.00011 0.00000 0.00079 0.00081 0.00103 0.00073 0.00072 0.00063 0.00042 O11 0.93405 0.04109 0.52110 0.60000 0.10341 0.17460 0.09699 -0.00271 -0.00857 0.05096 0.14643 0.01025 0.00044 0.00053 0.00032 0.00000 0.00334 0.00499 0.00335 0.00334 0.00268 0.00326 0.00225 Final Structure Factor Calculation for S92 in P-1 Total number of l.s. parameters = 622 Maximum vector length = 511 Memory required = 6416 / 24017 wR2 = 0.1843 before cycle 5 for 10538 data and 0 / 622 parameters GooF = S = 1.246; Restrained GooF = 1.246 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0595 for 7412 Fo > 4sig(Fo) and 0.0884 for all 10538 data wR2 = 0.1843, GooF = S = 1.246, Restrained GooF = 1.246 for all data Occupancy sum of asymmetric unit = 66.60 for non-hydrogen and 52.00 for hydrogen atoms Principal mean square atomic displacements U 0.0570 0.0272 0.0236 O1 0.0551 0.0343 0.0307 O2 0.0552 0.0326 0.0276 O3 0.0408 0.0279 0.0189 O4 0.0433 0.0272 0.0210 O5 0.0338 0.0302 0.0234 O6 0.0518 0.0278 0.0234 N1 0.0311 0.0225 0.0203 N2 0.0521 0.0278 0.0269 C1 0.0503 0.0323 0.0217 C2 0.0616 0.0318 0.0213 C3 0.0625 0.0333 0.0255 C4 0.0551 0.0393 0.0351 C5 0.0554 0.0425 0.0299 C6 0.0727 0.0344 0.0262 C7 0.0672 0.0302 0.0253 C8 0.0480 0.0257 0.0201 C9 0.0439 0.0364 0.0172 C10 0.0514 0.0443 0.0244 C11 0.0776 0.0438 0.0321 C12 0.0850 0.0466 0.0350 C13 0.0764 0.0401 0.0285 C14 0.0583 0.0325 0.0181 C15 0.0633 0.0271 0.0249 C16 0.0570 0.0307 0.0223 C17 0.0775 0.0423 0.0308 C18 0.0813 0.0613 0.0376 C19 0.0704 0.0572 0.0458 C20 0.0551 0.0415 0.0357 C21 0.0464 0.0326 0.0229 C22 0.0370 0.0277 0.0214 C23 0.0317 0.0258 0.0206 C24 0.0323 0.0258 0.0205 C25 0.0377 0.0275 0.0204 C26 0.0355 0.0332 0.0211 C27 0.0379 0.0283 0.0255 C28 0.0475 0.0257 0.0225 C29 0.0406 0.0263 0.0195 C30 0.0358 0.0235 0.0188 C31 0.0339 0.0253 0.0185 C32 0.0409 0.0307 0.0228 C33 0.0522 0.0335 0.0236 C34 0.0462 0.0328 0.0268 C35 0.0382 0.0287 0.0252 C36 0.0314 0.0294 0.0190 C37 0.0336 0.0242 0.0217 C38 0.0303 0.0247 0.0191 C39 0.0371 0.0296 0.0236 C40 0.0407 0.0386 0.0258 C41 0.0434 0.0347 0.0268 C42 0.0352 0.0337 0.0247 C43 0.0302 0.0246 0.0209 C44 0.1178 0.0400 0.0289 C45 0.0418 0.0344 0.0286 C46 0.0450 0.0413 0.0317 C47 0.0556 0.0309 0.0234 C48 0.2046 0.0941 0.0368 F1 0.3250 0.0848 0.0438 F2 may be split into 1.0673 0.3459 0.2700 and 1.0595 0.3624 0.2402 0.2235 0.0931 0.0240 F3 0.2195 0.0310 0.0122 F3' may be split into 1.0549 0.3084 0.2002 and 1.0547 0.2939 0.1811 0.0996 0.0787 0.0336 F4 0.1405 0.0753 0.0313 F5 0.0934 0.0642 0.0355 F6 0.0612 0.0450 0.0327 O7 0.0809 0.0432 0.0367 O8 0.0856 0.0442 0.0362 O9 0.0837 0.0374 0.0304 O10 0.2754 0.1004 0.0636 O11 may be split into 0.9377 0.0508 0.5277 and 0.9304 0.0314 0.5145 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.006 0.012 0.019 0.025 0.033 0.043 0.057 0.077 0.118 1.000 Number in group 1133. 1031. 1144. 948. 1090. 1026. 1052. 1006. 1060. 1048. GooF 0.930 1.051 1.251 1.417 1.498 1.484 1.418 1.274 1.040 0.958 K 3.283 1.145 1.132 1.015 1.041 1.021 1.019 1.002 1.022 0.995 Resolution(A) 0.77 0.80 0.83 0.87 0.91 0.97 1.05 1.15 1.32 1.66 inf Number in group 1058. 1053. 1075. 1036. 1073. 1027. 1060. 1049. 1052. 1055. GooF 0.961 0.997 1.019 1.140 1.197 1.287 1.273 1.237 1.453 1.715 K 1.109 1.085 1.040 1.022 1.014 1.018 1.032 1.036 1.050 0.974 R1 0.250 0.212 0.174 0.144 0.099 0.081 0.061 0.052 0.055 0.048 Recommended weighting scheme: WGHT 0.0928 0.8408 Note that in most cases convergence will be faster if fixed weights (e.g. the default WGHT 0.1) are retained until the refinement is virtually complete, and only then should the above recommended values be used. Most Disagreeable Reflections (* if suppressed or used for Rfree) h k l Fo^2 Fc^2 Delta(F^2)/esd Fc/Fc(max) Resolution(A) -3 3 2 79.55 39.99 5.86 0.032 2.56 3 5 2 8.21 23.06 5.46 0.024 2.28 3 -2 1 7.26 21.99 5.26 0.024 2.86 -1 6 2 225.02 127.11 4.92 0.057 2.01 5 -5 5 27.27 11.02 4.87 0.017 1.29 -2 7 6 31.96 13.38 4.79 0.019 1.58 -4 2 0 27.55 54.47 4.67 0.037 2.40 -4 3 2 78.64 45.64 4.58 0.034 2.15 6 1 2 34.22 66.21 4.56 0.041 1.88 -1 -4 4 67.33 38.09 4.50 0.031 2.05 5 -4 4 1.00 7.14 4.39 0.014 1.47 1 7 4 19.64 5.93 4.37 0.012 1.84 2 8 6 70.16 38.46 4.36 0.031 1.57 -6 -3 1 31.34 16.58 4.29 0.021 1.73 6 2 2 48.85 28.54 4.27 0.027 1.87 -1 8 0 53.21 29.82 4.15 0.028 1.45 11 6 10 39.20 13.23 4.14 0.018 0.92 5 5 0 13.24 5.00 4.02 0.011 1.75 2 1 1 210.04 359.13 3.97 0.096 5.44 -1 2 4 8.05 0.00 3.96 0.000 3.62 4 -2 6 16.30 30.67 3.91 0.028 1.71 7 2 5 13.31 4.69 3.89 0.011 1.53 4 -1 2 98.92 62.77 3.87 0.040 2.49 -2 -1 4 19.86 37.12 3.87 0.031 2.91 -5 3 3 50.02 30.79 3.85 0.028 1.80 5 -3 1 114.52 72.52 3.83 0.043 1.80 -1 1 6 15.74 6.55 3.81 0.013 2.68 3 7 2 8.22 20.82 3.79 0.023 1.73 7 -6 2 117.17 72.59 3.78 0.043 1.13 -2 3 2 611.46 394.92 3.75 0.101 3.09 3 5 1 151.56 97.82 3.73 0.050 2.23 3 -9 1 11.67 0.18 3.73 0.002 1.17 -5 -1 4 7.26 0.45 3.73 0.003 1.86 1 1 0 6221.58 10818.42 3.72 0.527 8.77 0 -3 5 40.53 68.77 3.70 0.042 2.15 1 -5 1 93.38 59.47 3.68 0.039 2.15 2 -6 8 13.78 31.61 3.66 0.029 1.17 0 -9 5 68.62 38.50 3.66 0.031 1.09 0 9 2 199.30 128.53 3.65 0.057 1.38 4 -1 5 22.11 39.90 3.64 0.032 2.02 3 13 14 77.49 32.05 3.64 0.029 0.89 -5 9 9 33.44 14.34 3.63 0.019 1.05 -2 11 14 0.80 9.58 3.63 0.016 0.93 1 -9 8 18.74 43.70 3.60 0.034 0.95 -5 -4 1 121.10 78.89 3.60 0.045 1.84 5 -1 5 39.74 23.83 3.58 0.025 1.78 2 2 7 132.66 214.31 3.57 0.074 2.35 5 10 10 111.67 70.37 3.56 0.043 1.13 -1 -10 4 9.82 27.83 3.55 0.027 1.05 -2 2 8 90.64 58.09 3.53 0.039 1.92 Bond lengths and angles O1 - Distance Angles C9 1.3763 (0.0022) C1 1.4427 (0.0023) 114.98 (0.13) O1 - C9 O2 - Distance Angles C4 1.4116 (0.0025) C5 1.4253 (0.0024) 112.07 (0.15) O2 - C4 O3 - Distance Angles C7 1.4123 (0.0026) C6 1.4174 (0.0025) 113.59 (0.16) O3 - C7 O4 - Distance Angles C31 1.3887 (0.0021) C23 1.4345 (0.0022) 113.29 (0.13) O4 - C31 O5 - Distance Angles C26 1.4170 (0.0022) C27 1.4217 (0.0021) 113.62 (0.13) O5 - C26 O6 - Distance Angles C29 1.4138 (0.0023) C28 1.4237 (0.0022) 112.59 (0.14) O6 - C29 N1 - Distance Angles C8_$1 1.4942 (0.0025) C2 1.5004 (0.0025) 112.07 (0.15) C3 1.5132 (0.0028) 110.99 (0.16) 114.45 (0.16) N1 - C8_$1 C2 N2 - Distance Angles C24 1.4930 (0.0022) C25 1.5109 (0.0022) 112.45 (0.14) C30 1.5127 (0.0022) 116.21 (0.13) 110.27 (0.13) N2 - C24 C25 C1 - Distance Angles O1 1.4427 (0.0023) C2 1.5094 (0.0028) 110.48 (0.15) C1 - O1 C2 - Distance Angles N1 1.5004 (0.0025) C1 1.5094 (0.0028) 113.77 (0.16) C2 - N1 C3 - Distance Angles C4 1.4984 (0.0030) N1 1.5132 (0.0028) 115.23 (0.17) C3 - C4 C4 - Distance Angles O2 1.4116 (0.0025) C3 1.4984 (0.0030) 110.53 (0.16) C4 - O2 C5 - Distance Angles O2 1.4253 (0.0024) C6 1.4871 (0.0032) 108.19 (0.17) C5 - O2 C6 - Distance Angles O3 1.4174 (0.0025) C5 1.4871 (0.0032) 107.62 (0.16) C6 - O3 C7 - Distance Angles O3 1.4123 (0.0026) C8 1.5075 (0.0032) 108.99 (0.17) C7 - O3 C8 - Distance Angles N1_$1 1.4942 (0.0025) C7 1.5075 (0.0032) 114.03 (0.18) C8 - N1_$1 C9 - Distance Angles O1 1.3763 (0.0022) C22 1.3988 (0.0029) 118.15 (0.17) C10 1.4011 (0.0027) 119.38 (0.18) 122.44 (0.17) C9 - O1 C22 C10 - Distance Angles C9 1.4011 (0.0027) C11 1.4285 (0.0030) 122.88 (0.18) C15 1.4409 (0.0029) 117.94 (0.19) 119.18 (0.18) C10 - C9 C11 C11 - Distance Angles C12 1.3556 (0.0031) C10 1.4285 (0.0030) 120.32 (0.21) C11 - C12 C12 - Distance Angles C11 1.3556 (0.0031) C13 1.4295 (0.0038) 120.64 (0.23) C12 - C11 C13 - Distance Angles C14 1.3422 (0.0038) C12 1.4295 (0.0038) 120.54 (0.22) C13 - C14 C14 - Distance Angles C13 1.3422 (0.0038) C15 1.4299 (0.0030) 121.55 (0.23) C14 - C13 C15 - Distance Angles C16 1.3808 (0.0031) C14 1.4299 (0.0030) 122.72 (0.20) C10 1.4409 (0.0029) 119.61 (0.18) 117.68 (0.20) C15 - C16 C14 C16 - Distance Angles C15 1.3808 (0.0031) C17 1.3898 (0.0030) 122.22 (0.18) C16 - C15 C17 - Distance Angles C16 1.3898 (0.0030) C18 1.4321 (0.0032) 122.87 (0.20) C22 1.4332 (0.0028) 119.29 (0.19) 117.80 (0.20) C17 - C16 C18 C18 - Distance Angles C19 1.3522 (0.0036) C17 1.4321 (0.0032) 121.20 (0.22) C18 - C19 C19 - Distance Angles C18 1.3522 (0.0036) C20 1.4102 (0.0039) 120.61 (0.23) C19 - C18 C20 - Distance Angles C21 1.3520 (0.0035) C19 1.4102 (0.0039) 120.81 (0.24) C20 - C21 C21 - Distance Angles C20 1.3520 (0.0035) C22 1.4291 (0.0029) 120.66 (0.22) C21 - C20 C22 - Distance Angles C9 1.3988 (0.0029) C21 1.4291 (0.0029) 122.67 (0.18) C17 1.4332 (0.0028) 118.47 (0.18) 118.85 (0.19) C22 - C9 C21 C23 - Distance Angles O4 1.4345 (0.0022) C24 1.5147 (0.0025) 104.23 (0.14) C23 - O4 C24 - Distance Angles N2 1.4930 (0.0022) C23 1.5147 (0.0025) 112.27 (0.15) C24 - N2 C25 - Distance Angles C26 1.5053 (0.0025) N2 1.5109 (0.0022) 112.85 (0.14) C25 - C26 C26 - Distance Angles O5 1.4170 (0.0022) C25 1.5053 (0.0025) 109.10 (0.14) C26 - O5 C27 - Distance Angles O5 1.4217 (0.0021) C28 1.4911 (0.0027) 107.98 (0.14) C27 - O5 C28 - Distance Angles O6 1.4237 (0.0022) C27 1.4911 (0.0027) 108.83 (0.14) C28 - O6 C29 - Distance Angles O6 1.4138 (0.0023) C30_$2 1.4991 (0.0026) 109.22 (0.14) C29 - O6 C30 - Distance Angles C29_$2 1.4991 (0.0026) N2 1.5127 (0.0022) 114.47 (0.15) C30 - C29_$2 C31 - Distance Angles O4 1.3887 (0.0021) C32 1.3941 (0.0025) 119.10 (0.15) C44 1.3987 (0.0024) 118.39 (0.15) 122.42 (0.16) C31 - O4 C32 C32 - Distance Angles C31 1.3941 (0.0025) C33 1.4289 (0.0025) 122.76 (0.16) C37 1.4391 (0.0025) 118.28 (0.15) 118.95 (0.16) C32 - C31 C33 C33 - Distance Angles C34 1.3586 (0.0028) C32 1.4289 (0.0025) 119.80 (0.18) C33 - C34 C34 - Distance Angles C33 1.3586 (0.0028) C35 1.4059 (0.0029) 121.71 (0.17) C34 - C33 C35 - Distance Angles C36 1.3535 (0.0027) C34 1.4059 (0.0029) 120.50 (0.18) C35 - C36 C36 - Distance Angles C35 1.3535 (0.0027) C37 1.4320 (0.0025) 120.87 (0.18) C36 - C35 C37 - Distance Angles C38 1.3905 (0.0025) C36 1.4320 (0.0025) 122.03 (0.17) C32 1.4391 (0.0025) 119.80 (0.16) 118.17 (0.16) C37 - C38 C36 C38 - Distance Angles C37 1.3905 (0.0025) C39 1.3973 (0.0025) 121.22 (0.16) C38 - C37 C39 - Distance Angles C38 1.3973 (0.0025) C44 1.4292 (0.0025) 119.72 (0.16) C40 1.4297 (0.0024) 121.61 (0.16) 118.66 (0.16) C39 - C38 C44 C40 - Distance Angles C41 1.3585 (0.0027) C39 1.4297 (0.0024) 120.91 (0.17) C40 - C41 C41 - Distance Angles C40 1.3585 (0.0027) C42 1.4187 (0.0028) 120.17 (0.17) C41 - C40 C42 - Distance Angles C43 1.3582 (0.0026) C41 1.4187 (0.0028) 120.94 (0.17) C42 - C43 C43 - Distance Angles C42 1.3582 (0.0026) C44 1.4264 (0.0025) 120.62 (0.17) C43 - C42 C44 - Distance Angles C31 1.3987 (0.0024) C43 1.4264 (0.0025) 122.75 (0.16) C39 1.4292 (0.0025) 118.55 (0.16) 118.69 (0.16) C44 - C31 C43 C45 - Distance Angles F1 1.2557 (0.0031) F2 1.2842 (0.0032) 118.75 (0.30) F3 1.3576 (0.0039) 100.06 (0.23) 94.51 (0.30) F3' 1.5168 (0.0078) 70.03 (0.41) 65.11 (0.43) 145.42 (0.39) C46 1.5191 (0.0032) 115.70 (0.22) 113.19 (0.20) 111.13 (0.25) 102.76 (0.33) C45 - F1 F2 F3 F3' C46 - Distance Angles O7 1.2309 (0.0024) O8 1.2484 (0.0025) 127.38 (0.20) C45 1.5191 (0.0032) 116.65 (0.18) 115.97 (0.18) C46 - O7 O8 C47 - Distance Angles F6 1.3336 (0.0026) F5 1.3339 (0.0024) 106.96 (0.18) F4 1.3452 (0.0026) 104.58 (0.18) 104.69 (0.18) C48 1.4995 (0.0030) 115.53 (0.17) 111.65 (0.18) 112.60 (0.18) C47 - F6 F5 F4 C48 - Distance Angles O9 1.2309 (0.0025) O10 1.2537 (0.0025) 128.27 (0.20) C47 1.4995 (0.0030) 115.97 (0.19) 115.66 (0.18) C48 - O9 O10 F1 - Distance Angles C45 1.2557 (0.0031) F3' 1.6052 (0.0069) 62.64 (0.39) F1 - C45 F2 - Distance Angles C45 1.2842 (0.0032) F3' 1.5199 (0.0109) 64.86 (0.30) F2 - C45 F3 - Distance Angles C45 1.3576 (0.0039) F3 - F3' - Distance Angles C45 1.5168 (0.0078) F2 1.5199 (0.0109) 50.03 (0.33) F1 1.6052 (0.0069) 47.33 (0.21) 88.71 (0.42) F3' - C45 F2 F4 - Distance Angles C47 1.3452 (0.0026) F4 - F5 - Distance Angles C47 1.3339 (0.0024) F5 - F6 - Distance Angles C47 1.3336 (0.0026) F6 - O7 - Distance Angles C46 1.2309 (0.0024) O7 - O8 - Distance Angles C46 1.2484 (0.0025) O8 - O9 - Distance Angles C48 1.2309 (0.0025) O9 - O10 - Distance Angles C48 1.2537 (0.0025) O10 - FMAP and GRID set by program FMAP 2 2 64 GRID -1.639 -1 -2 1.639 1 2 R1 = 0.0884 for 10538 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 0.56 at 0.4246 0.4781 0.1522 [ 0.79 A from C48 ] Deepest hole -0.72 at 0.0748 0.3180 0.2614 [ 0.44 A from F2 ] Mean = 0.00, Rms deviation from mean = 0.06 e/A^3, Highest memory used = 5975 / 74707 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.4246 0.4781 0.1522 1.00000 0.05 0.56 0.79 C48 1.15 C47 1.27 O9 1.67 F5 Q2 1 1.0864 0.2989 0.3202 1.00000 0.05 0.52 0.92 F3 1.12 F2 1.14 C45 2.16 F1 Q3 1 1.1410 0.1782 0.3135 1.00000 0.05 0.45 1.06 F3 1.09 F1 1.18 C45 2.19 F2 Q4 1 1.0275 0.0812 0.3586 1.00000 0.05 0.41 1.15 O8 1.83 C46 2.13 C45 2.14 O11 Q5 1 0.9970 0.1790 0.3122 1.00000 0.05 0.36 0.79 C46 1.16 C45 1.20 O8 1.71 F1 Q6 1 1.0446 0.0475 0.5005 1.00000 0.05 0.34 1.27 O11 1.30 O11 2.63 H33 2.68 O8 Q7 1 1.0623 0.3291 0.2084 1.00000 0.05 0.31 0.57 F3' 0.97 F2 1.35 C45 1.77 F1 Q8 1 0.8739 0.2175 0.2925 1.00000 0.05 0.30 0.81 C46 1.04 O7 1.41 O8 1.85 H1 Q9 1 1.1371 0.2244 0.3696 1.00000 0.05 0.28 0.34 F3 1.70 C45 2.21 F2 2.30 F1 Q10 1 0.3327 0.3624 0.2008 1.00000 0.05 0.28 1.01 F5 1.51 C47 1.81 F6 2.28 C48 Shortest distances between peaks (including symmetry equivalents) 2 9 1.14 4 5 1.24 3 9 1.30 5 8 1.44 2 3 1.61 3 5 1.63 6 6 1.72 1 10 1.85 3 4 1.85 2 7 1.86 2 5 2.04 5 9 2.23 3 7 2.25 5 7 2.27 4 8 2.32 4 6 2.35 4 9 2.47 4 6 2.52 7 8 2.75 7 9 2.77 6 9 2.81 2 4 2.82 2 8 2.94 Time profile in seconds ----------------------- 0.20: Read and process instructions 0.00: Fit rigid groups 0.02: Interpret restraints etc. 0.02: Generate connectivity array 0.00: Analyse DFIX/DANG restraints 0.00: Analyse SAME/SADI restraints 0.00: Generate CHIV restraints 0.00: Check if bonds in residues restrained 0.00: Generate DELU restraints 0.00: Generate SIMU restraints 0.00: Generate ISOR restraints 0.00: Generate NCSY restraints 0.02: Analyse other restraints etc. 9.94: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.00: OSF, H-atoms from difference map 0.05: Set up l.s. refinement 0.00: Generate idealized H-atoms 7.53: Structure factors and derivatives 26.91: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.05: Apply other restraints 2.69: Solve l.s. equations 0.00: Generate HTAB table 0.08: Other dependent quantities, CIF, tables 0.19: Analysis of variance 0.03: Merge reflections for Fourier and .fcf 0.27: Fourier summations 0.09: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + s92 finished at 18:10:30 Total CPU time: 48.1 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++