+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 2008src0009 started at 22:40:43 on 15-Jan-2008 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008src0009 in P2(1)/n CELL 0.71073 18.3051 8.1390 39.2691 90.000 101.662 90.000 ZERR 16.00 0.0005 0.0001 0.0009 0.000 0.001 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O P CL UNIT 80 208 80 16 48 48 V = 5729.74 F(000) = 2912.0 Mu = 0.97 mm-1 Cell Wt = 5735.42 Rho = 1.662 MERG 2 OMIT -3.00 55.00 OMIT -6 1 20 OMIT -4 0 20 OMIT 4 8 10 OMIT 14 2 23 OMIT 2 1 0 OMIT -7 2 24 OMIT -4 1 24 OMIT 2 8 11 OMIT -13 4 29 FMAP 2 PLAN 20 SIZE 0.05 0.20 0.28 ACTA BOND WGHT 0.05220 1.86220 L.S. 4 TEMP -153.00 FVAR 0.12806 C20 1 0.101744 0.439151 0.047435 11.00000 0.02737 0.05405 = 0.02846 -0.01403 0.01117 -0.00459 AFIX 137 H20A 2 0.100718 0.558656 0.044323 11.00000 -1.50000 H20B 2 0.120822 0.387307 0.028460 11.00000 -1.50000 H20C 2 0.134290 0.411348 0.069707 11.00000 -1.50000 AFIX 0 C1 1 0.714868 0.407491 0.121040 11.00000 0.02014 0.03086 = 0.02858 0.00351 0.01139 -0.00915 AFIX 23 H1A 2 0.767349 0.387011 0.119386 11.00000 -1.20000 H1B 2 0.714094 0.497552 0.137909 11.00000 -1.20000 AFIX 0 C2 1 0.669605 0.456315 0.085585 11.00000 0.02229 0.02903 = 0.02033 0.00577 0.00793 -0.00431 AFIX 23 H2A 2 0.692001 0.555205 0.077161 11.00000 -1.20000 H2B 2 0.671183 0.366298 0.068793 11.00000 -1.20000 AFIX 0 C3 1 0.589516 0.491734 0.087414 11.00000 0.02560 0.03483 = 0.01940 0.00814 0.00486 0.00175 AFIX 23 H3A 2 0.587406 0.587183 0.102813 11.00000 -1.20000 H3B 2 0.560790 0.519255 0.063946 11.00000 -1.20000 AFIX 0 C4 1 0.433423 -0.098425 0.202037 11.00000 0.02872 0.04721 = 0.01999 0.00857 0.00229 -0.01655 AFIX 23 H4A 2 0.451121 -0.031625 0.223162 11.00000 -1.20000 H4B 2 0.448504 -0.213782 0.207522 11.00000 -1.20000 AFIX 0 C5 1 0.350009 -0.088597 0.192136 11.00000 0.03687 0.05107 = 0.04306 0.00985 0.01450 0.00857 AFIX 137 H5A 2 0.334854 0.026300 0.187910 11.00000 -1.50000 H5B 2 0.328201 -0.132720 0.211059 11.00000 -1.50000 H5C 2 0.332463 -0.152950 0.170971 11.00000 -1.50000 AFIX 0 C6 1 0.267199 0.487031 0.127088 11.00000 0.01632 0.02600 = 0.03148 0.00549 0.00491 -0.00472 AFIX 23 H6A 2 0.264283 0.399278 0.109406 11.00000 -1.20000 H6B 2 0.215756 0.515525 0.129252 11.00000 -1.20000 AFIX 0 C7 1 0.311130 0.425244 0.162059 11.00000 0.02219 0.02285 = 0.02675 0.00597 0.00553 -0.00686 AFIX 23 H7A 2 0.312991 0.512218 0.179839 11.00000 -1.20000 H7B 2 0.285686 0.328402 0.169550 11.00000 -1.20000 AFIX 0 C8 1 0.389833 0.378669 0.159094 11.00000 0.02764 0.02694 = 0.02557 0.00914 0.00433 0.00123 AFIX 23 H8A 2 0.418476 0.344543 0.182154 11.00000 -1.20000 H8B 2 0.388170 0.284710 0.142945 11.00000 -1.20000 AFIX 0 C9 1 0.548628 0.986491 0.045529 11.00000 0.02978 0.02456 = 0.01739 0.00434 0.00665 -0.00113 AFIX 23 H9A 2 0.529439 1.100321 0.042232 11.00000 -1.20000 H9B 2 0.529372 0.924534 0.023881 11.00000 -1.20000 AFIX 0 C10 1 0.632803 0.989201 0.052281 11.00000 0.02907 0.03054 = 0.03031 0.00357 0.01108 -0.00018 AFIX 137 H10A 2 0.651995 1.047428 0.074099 11.00000 -1.50000 H10B 2 0.649266 1.045653 0.033109 11.00000 -1.50000 H10C 2 0.651781 0.876283 0.054015 11.00000 -1.50000 AFIX 0 C11 1 0.105858 -0.166680 0.103013 11.00000 0.03685 0.02470 = 0.03669 -0.01094 0.00943 0.00086 AFIX 23 H11A 2 0.071811 -0.244831 0.088332 11.00000 -1.20000 H11B 2 0.136784 -0.229705 0.122224 11.00000 -1.20000 AFIX 0 C12 1 0.156479 -0.087503 0.081246 11.00000 0.03283 0.03430 = 0.02441 -0.00550 0.00761 0.00861 AFIX 23 H12A 2 0.186215 -0.173713 0.072557 11.00000 -1.20000 H12B 2 0.125567 -0.032019 0.060892 11.00000 -1.20000 AFIX 0 C13 1 0.208187 0.035665 0.102273 11.00000 0.02999 0.04222 = 0.04035 -0.00973 0.02303 0.00367 AFIX 23 H13A 2 0.242362 -0.021760 0.121320 11.00000 -1.20000 H13B 2 0.238755 0.088580 0.087249 11.00000 -1.20000 AFIX 0 C14 1 -0.056990 0.467948 0.208288 11.00000 0.02932 0.03249 = 0.02146 -0.00686 0.00415 0.00655 AFIX 23 H14A 2 -0.036658 0.580942 0.211176 11.00000 -1.20000 H14B 2 -0.035616 0.404836 0.229518 11.00000 -1.20000 AFIX 0 C15 1 -0.140110 0.473780 0.203865 11.00000 0.02595 0.04093 = 0.03253 -0.00915 0.00883 -0.00036 AFIX 137 H15A 2 -0.161015 0.541917 0.183666 11.00000 -1.50000 H15B 2 -0.153374 0.521010 0.224758 11.00000 -1.50000 H15C 2 -0.160359 0.362232 0.200274 11.00000 -1.50000 AFIX 0 C16 1 -0.097847 0.974331 0.164472 11.00000 0.03642 0.02320 = 0.02379 -0.00687 0.00164 -0.00240 AFIX 23 H16A 2 -0.095384 1.065128 0.147966 11.00000 -1.20000 H16B 2 -0.064277 1.001477 0.186846 11.00000 -1.20000 AFIX 0 C17 1 -0.177524 0.955879 0.169930 11.00000 0.03710 0.02766 = 0.01961 -0.00500 0.01128 0.00504 AFIX 23 H17A 2 -0.179186 0.869886 0.187587 11.00000 -1.20000 H17B 2 -0.194134 1.060633 0.178694 11.00000 -1.20000 AFIX 0 C18 1 -0.229740 0.909662 0.136148 11.00000 0.02951 0.02940 = 0.03136 -0.00769 0.01145 0.00691 AFIX 23 H18A 2 -0.281369 0.900019 0.140005 11.00000 -1.20000 H18B 2 -0.228936 0.996372 0.118547 11.00000 -1.20000 AFIX 0 C19 1 0.023467 0.377492 0.047148 11.00000 0.02748 0.03065 = 0.01637 -0.00436 0.00451 0.00193 AFIX 23 H19A 2 -0.009970 0.408967 0.025023 11.00000 -1.20000 H19B 2 0.023815 0.256124 0.048850 11.00000 -1.20000 AFIX 0 N1 3 0.569445 0.092556 0.143408 11.00000 0.02804 0.01861 = 0.01557 -0.00351 0.00593 -0.00762 N2 3 0.566777 0.154248 0.211992 11.00000 0.03238 0.03143 = 0.01664 0.00026 0.00577 -0.01375 N3 3 0.597621 0.396518 0.170141 11.00000 0.01750 0.02226 = 0.01658 0.00013 0.00575 0.00116 N4 3 0.556171 0.346281 0.101033 11.00000 0.01232 0.03141 = 0.01973 0.00808 0.00530 -0.00250 N5 3 0.468578 -0.038741 0.173765 11.00000 0.02667 0.03264 = 0.01220 0.00341 0.00299 -0.01020 N6 3 0.422713 0.778421 0.106400 11.00000 0.02716 0.02148 = 0.01783 -0.00406 0.00505 -0.00877 N7 3 0.417036 0.729153 0.036515 11.00000 0.02950 0.02165 = 0.01561 -0.00231 0.00052 -0.00818 N8 3 0.382898 0.483902 0.077126 11.00000 0.02821 0.01779 = 0.02087 -0.00021 0.00717 -0.00414 N9 3 0.427074 0.518812 0.146224 11.00000 0.01308 0.03234 = 0.01764 0.00578 0.00118 0.00052 N10 3 0.521558 0.910054 0.074464 11.00000 0.02458 0.02224 = 0.01448 -0.00205 0.00150 -0.00581 N11 3 0.155255 0.034407 0.175466 11.00000 0.03267 0.04453 = 0.01791 -0.00375 -0.00015 0.02148 N12 3 0.079724 0.228251 0.212791 11.00000 0.02548 0.03209 = 0.01756 -0.00121 0.00159 0.01139 N13 3 0.055253 0.256733 0.141975 11.00000 0.02417 0.02350 = 0.01472 -0.00103 0.00290 0.00661 N14 3 0.061157 -0.044268 0.117734 11.00000 0.01287 0.03225 = 0.02943 -0.01319 -0.00156 0.00210 N15 3 -0.035187 0.390354 0.177907 11.00000 0.01856 0.02680 = 0.01577 -0.00289 0.00118 0.00776 N16 3 -0.103905 0.560663 0.110237 11.00000 0.01967 0.01635 = 0.01934 0.00077 0.00488 0.00391 N17 3 -0.120630 0.603586 0.039769 11.00000 0.02432 0.01512 = 0.01497 0.00059 0.00150 0.00120 N18 3 -0.123444 0.864429 0.082335 11.00000 0.05088 0.01346 = 0.02051 -0.00132 0.01130 -0.00239 N19 3 -0.073451 0.820428 0.150665 11.00000 0.01244 0.03523 = 0.02402 -0.01120 0.00445 -0.00195 N20 3 -0.004407 0.448382 0.076577 11.00000 0.02473 0.02622 = 0.01461 0.00124 0.00558 0.00578 O1 4 0.682399 0.257501 0.132927 11.00000 0.01464 0.02266 = 0.02276 0.00267 0.00609 -0.00122 O2 4 0.303676 0.631489 0.116091 11.00000 0.02072 0.02108 = 0.02394 0.00374 0.00563 0.00177 O3 4 0.166575 0.162275 0.117070 11.00000 0.02061 0.02794 = 0.04095 -0.01170 0.01848 -0.00581 O4 4 -0.206183 0.752878 0.123537 11.00000 0.01673 0.01465 = 0.02585 -0.00461 0.00884 0.00047 P1 5 0.599563 0.271246 0.138300 11.00000 0.01682 0.01971 = 0.01348 0.00099 0.00426 -0.00156 P2 5 0.552596 0.030632 0.179536 11.00000 0.02235 0.02505 = 0.01658 0.00180 0.00424 -0.00703 P3 5 0.601253 0.327692 0.207780 11.00000 0.02008 0.02539 = 0.01351 -0.00090 0.00455 -0.00439 P4 5 0.385929 0.604868 0.109868 11.00000 0.01750 0.01860 = 0.01585 0.00119 0.00368 -0.00194 P5 5 0.436721 0.845803 0.069935 11.00000 0.02156 0.02015 = 0.01619 0.00075 0.00236 -0.00362 P6 5 0.378533 0.559345 0.039677 11.00000 0.02313 0.02187 = 0.01557 -0.00120 0.00170 -0.00570 P7 5 0.108564 0.105619 0.139457 11.00000 0.01718 0.02304 = 0.01566 -0.00304 0.00362 0.00181 P8 5 0.049618 0.334336 0.178647 11.00000 0.02079 0.02142 = 0.01588 -0.00414 0.00277 0.00409 P9 5 0.138056 0.087446 0.211306 11.00000 0.02132 0.03049 = 0.01793 -0.00225 0.00252 0.01047 P10 5 -0.125436 0.747629 0.115046 11.00000 0.02004 0.01688 = 0.01434 -0.00142 0.00594 -0.00195 P11 5 -0.091977 0.493084 0.073539 11.00000 0.02174 0.01723 = 0.01580 -0.00073 0.00555 0.00148 P12 5 -0.126212 0.794252 0.044929 11.00000 0.02178 0.01882 = 0.01488 -0.00043 0.00572 -0.00131 CL1 6 0.623234 -0.162109 0.194590 11.00000 0.03737 0.03398 = 0.04231 0.01350 0.01064 0.00584 CL2 6 0.552423 0.489929 0.234228 11.00000 0.04518 0.04010 = 0.02407 -0.00412 0.01693 0.00421 CL3 6 0.706256 0.333433 0.235790 11.00000 0.01928 0.06183 = 0.02606 0.00038 -0.00099 -0.01160 CL4 6 0.370210 1.048283 0.058126 11.00000 0.02926 0.03075 = 0.04662 0.01277 0.01135 0.00828 CL5 6 0.421200 0.395539 0.011049 11.00000 0.04959 0.02956 = 0.02448 -0.00374 0.01614 -0.00193 CL6 6 0.272318 0.569287 0.013164 11.00000 0.02426 0.06005 = 0.03365 -0.00069 -0.00661 -0.00912 CL7 6 0.113005 0.545013 0.183811 11.00000 0.03305 0.03545 = 0.04654 -0.01313 0.01097 -0.00891 CL8 6 0.234949 0.140713 0.243291 11.00000 0.02371 0.05556 = 0.03299 -0.01270 -0.00332 0.00746 CL9 6 0.105971 -0.107253 0.236043 11.00000 0.04646 0.03450 = 0.04102 0.00588 0.01539 0.00937 CL10 6 -0.150434 0.280054 0.064178 11.00000 0.03425 0.02100 = 0.03279 -0.00442 0.01036 -0.00554 CL11 6 -0.214731 0.875749 0.010796 11.00000 0.02998 0.03663 = 0.03400 0.00364 0.00003 0.01229 CL12 6 -0.044005 0.905563 0.025777 11.00000 0.03789 0.04145 = 0.02854 -0.00108 0.01605 -0.01644 H4N 2 0.515222 0.342797 0.099128 11.00000 0.02404 H5N 2 0.460365 -0.084316 0.157100 11.00000 0.02118 H9N 2 0.474061 0.514653 0.149563 11.00000 0.01219 H10N 2 0.531385 0.953831 0.089498 11.00000 0.01836 H14N 2 0.027212 -0.016118 0.104718 11.00000 0.00838 H15N 2 -0.047795 0.445192 0.160051 11.00000 0.03726 H19N 2 -0.031201 0.822429 0.150030 11.00000 0.00577 H20N 2 0.009337 0.403812 0.093643 11.00000 0.00752 HKLF 4 Covalent radii and connectivity table for 2008src0009 in P2(1)/n C 0.770 H 0.320 N 0.700 O 0.660 P 1.100 CL 0.990 C20 - C19 C1 - O1 C2 C2 - C3 C1 C3 - N4 C2 C4 - N5 C5 C5 - C4 C6 - O2 C7 C7 - C8 C6 C8 - N9 C7 C9 - N10 C10 C10 - C9 C11 - N14 C12 C12 - C13 C11 C13 - O3 C12 C14 - N15 C15 C15 - C14 C16 - N19 C17 C17 - C18 C16 C18 - O4 C17 C19 - N20 C20 N1 - P1 P2 N2 - P3 P2 N3 - P3 P1 N4 - C3 P1 N5 - C4 P2 N6 - P4 P5 N7 - P6 P5 N8 - P6 P4 N9 - C8 P4 N10 - C9 P5 N11 - P9 P7 N12 - P9 P8 N13 - P7 P8 N14 - C11 P7 N15 - C14 P8 N16 - P10 P11 N17 - P12 P11 N18 - P12 P10 N19 - C16 P10 N20 - C19 P11 O1 - C1 P1 O2 - C6 P4 O3 - C13 P7 O4 - C18 P10 P1 - O1 N1 N3 N4 P2 - N1 N2 N5 Cl1 P3 - N2 N3 Cl2 Cl3 P4 - N6 O2 N8 N9 P5 - N7 N6 N10 Cl4 P6 - N7 N8 Cl5 Cl6 P7 - O3 N13 N11 N14 P8 - N13 N12 N15 Cl7 P9 - N11 N12 Cl8 Cl9 P10 - O4 N16 N18 N19 P11 - N16 N17 N20 Cl10 P12 - N18 N17 Cl11 Cl12 Cl1 - P2 Cl2 - P3 Cl3 - P3 Cl4 - P5 Cl5 - P6 Cl6 - P6 Cl7 - P8 Cl8 - P9 Cl9 - P9 Cl10 - P11 Cl11 - P12 Cl12 - P12 h k l Fo^2 Sigma Why rejected 3 0 32 32.27 7.61 observed but should be systematically absent 49698 Reflections read, of which 2433 rejected -23 =< h =< 23, -9 =< k =< 10, -50 =< l =< 50, Max. 2-theta = 55.00 1 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) -4 8 20 2.56 3.67 2 20.26 1 Inconsistent equivalents 11550 Unique reflections, of which 0 suppressed R(int) = 0.0757 R(sigma) = 0.0922 Friedel opposites merged Maximum memory for data reduction = 5274 / 118364 Default effective X-H distances for T = -153.0 C AFIX m = 1 2 3 4 4[N] 3[N] 15[B] 8[O] 9 9[N] 16 d(X-H) = 1.00 0.99 0.98 0.95 0.88 0.91 1.12 0.84 0.95 0.88 0.95 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. Least-squares cycle 1 Maximum vector length = 511 Memory required = 7024 / 900540 wR2 = 0.1339 before cycle 1 for 11550 data and 649 / 649 parameters GooF = S = 1.076; Restrained GooF = 1.076 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0522 * P )^2 + 1.86 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12823 0.00016 1.065 OSF Mean shift/esd = 0.151 Maximum = 1.065 for OSF Max. shift = 0.034 A for H10N Max. dU =-0.003 for H4N Least-squares cycle 2 Maximum vector length = 511 Memory required = 7024 / 900540 wR2 = 0.1337 before cycle 2 for 11550 data and 649 / 649 parameters GooF = S = 1.076; Restrained GooF = 1.076 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0522 * P )^2 + 1.86 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12823 0.00016 0.001 OSF Mean shift/esd = 0.049 Maximum = 0.344 for z H10N Max. shift = 0.016 A for H10N Max. dU =-0.001 for H15N Least-squares cycle 3 Maximum vector length = 511 Memory required = 7024 / 900540 wR2 = 0.1338 before cycle 3 for 11550 data and 649 / 649 parameters GooF = S = 1.076; Restrained GooF = 1.076 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0522 * P )^2 + 1.86 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12823 0.00016 0.014 OSF Mean shift/esd = 0.004 Maximum = 0.066 for z H14N Max. shift = 0.003 A for H14N Max. dU = 0.000 for H15N Least-squares cycle 4 Maximum vector length = 511 Memory required = 7024 / 900540 wR2 = 0.1338 before cycle 4 for 11550 data and 649 / 649 parameters GooF = S = 1.076; Restrained GooF = 1.076 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0522 * P )^2 + 1.86 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.12823 0.00016 -0.001 OSF Mean shift/esd = 0.001 Maximum = -0.026 for x H14N Max. shift = 0.001 A for H14N Max. dU = 0.000 for H14N Largest correlation matrix elements 0.506 U11 H4N / U11 N4 0.502 U11 H19N / U11 N19 Idealized hydrogen atom generation before cycle 5 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H20A 0.1005 0.5589 0.0440 137 0.980 0.000 C20 C19 H20A H20B 0.1209 0.3870 0.0285 137 0.980 0.000 C20 C19 H20A H20C 0.1342 0.4126 0.0697 137 0.980 0.000 C20 C19 H20A H1A 0.7672 0.3870 0.1193 23 0.990 0.000 C1 O1 C2 H1B 0.7141 0.4976 0.1378 23 0.990 0.000 C1 O1 C2 H2A 0.6919 0.5555 0.0772 23 0.990 0.000 C2 C3 C1 H2B 0.6712 0.3666 0.0688 23 0.990 0.000 C2 C3 C1 H3A 0.5873 0.5871 0.1028 23 0.990 0.000 C3 N4 C2 H3B 0.5608 0.5190 0.0639 23 0.990 0.000 C3 N4 C2 H4A 0.4512 -0.0317 0.2232 23 0.990 0.000 C4 N5 C5 H4B 0.4485 -0.2139 0.2076 23 0.990 0.000 C4 N5 C5 H5A 0.3349 0.0265 0.1882 137 0.980 0.000 C5 C4 H5A H5B 0.3282 -0.1343 0.2109 137 0.980 0.000 C5 C4 H5A H5C 0.3326 -0.1514 0.1707 137 0.980 0.000 C5 C4 H5A H6A 0.2642 0.3992 0.1095 23 0.990 0.000 C6 O2 C7 H6B 0.2158 0.5156 0.1293 23 0.990 0.000 C6 O2 C7 H7A 0.3131 0.5125 0.1798 23 0.990 0.000 C7 C8 C6 H7B 0.2857 0.3287 0.1695 23 0.990 0.000 C7 C8 C6 H8A 0.4185 0.3445 0.1822 23 0.990 0.000 C8 N9 C7 H8B 0.3883 0.2844 0.1430 23 0.990 0.000 C8 N9 C7 H9A 0.5295 1.1004 0.0423 23 0.990 0.000 C9 N10 C10 H9B 0.5292 0.9247 0.0239 23 0.990 0.000 C9 N10 C10 H10A 0.6522 1.0480 0.0739 137 0.980 0.000 C10 C9 H10A H10B 0.6492 1.0445 0.0329 137 0.980 0.000 C10 C9 H10A H10C 0.6518 0.8760 0.0541 137 0.980 0.000 C10 C9 H10A H11A 0.0718 -0.2449 0.0883 23 0.990 0.000 C11 N14 C12 H11B 0.1368 -0.2298 0.1222 23 0.990 0.000 C11 N14 C12 H12A 0.1862 -0.1738 0.0725 23 0.990 0.000 C12 C13 C11 H12B 0.1255 -0.0321 0.0609 23 0.990 0.000 C12 C13 C11 H13A 0.2422 -0.0219 0.1214 23 0.990 0.000 C13 O3 C12 H13B 0.2388 0.0884 0.0873 23 0.990 0.000 C13 O3 C12 H14A -0.0367 0.5811 0.2112 23 0.990 0.000 C14 N15 C15 H14B -0.0355 0.4050 0.2295 23 0.990 0.000 C14 N15 C15 H15A -0.1610 0.5413 0.1836 137 0.980 0.000 C15 C14 H15A H15B -0.1534 0.5211 0.2247 137 0.980 0.000 C15 C14 H15A H15C -0.1602 0.3619 0.2004 137 0.980 0.000 C15 C14 H15A H16A -0.0952 1.0653 0.1480 23 0.990 0.000 C16 N19 C17 H16B -0.0643 1.0013 0.1869 23 0.990 0.000 C16 N19 C17 H17A -0.1792 0.8706 0.1876 23 0.990 0.000 C17 C18 C16 H17B -0.1940 1.0612 0.1786 23 0.990 0.000 C17 C18 C16 H18A -0.2812 0.9001 0.1401 23 0.990 0.000 C18 O4 C17 H18B -0.2289 0.9965 0.1185 23 0.990 0.000 C18 O4 C17 H19A -0.0101 0.4089 0.0250 23 0.990 0.000 C19 N20 C20 H19B 0.0239 0.2562 0.0489 23 0.990 0.000 C19 N20 C20 2008src0009 in P2(1)/n ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq C20 0.10171 0.43947 0.04736 1.00000 0.02709 0.05360 0.02808 -0.01435 0.01105 -0.00435 0.03549 0.00775 0.00024 0.00059 0.00011 0.00000 0.00287 0.00327 0.00240 0.00237 0.00211 0.00236 0.00121 H20A 0.10054 0.55885 0.04404 1.00000 0.05323 0.00000 0.00000 H20B 0.12091 0.38699 0.02849 1.00000 0.05323 0.00000 0.00000 H20C 0.13424 0.41257 0.06969 1.00000 0.05323 0.00000 0.00000 C1 0.71474 0.40750 0.12094 1.00000 0.01946 0.03245 0.02780 0.00352 0.01092 -0.00904 0.02571 0.00754 0.00023 0.00052 0.00011 0.00000 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0.00046 0.00049 0.00026 P9 0.13805 0.08743 0.21131 1.00000 0.02159 0.03048 0.01790 -0.00219 0.00253 0.01046 0.02353 0.00203 0.00006 0.00014 0.00003 0.00000 0.00066 0.00069 0.00051 0.00050 0.00047 0.00053 0.00028 P10 -0.12544 0.74770 0.11504 1.00000 0.02016 0.01683 0.01441 -0.00139 0.00603 -0.00197 0.01678 0.00186 0.00006 0.00013 0.00003 0.00000 0.00064 0.00061 0.00047 0.00044 0.00044 0.00047 0.00025 P11 -0.09198 0.49317 0.07353 1.00000 0.02174 0.01713 0.01586 -0.00078 0.00557 0.00137 0.01800 0.00191 0.00006 0.00013 0.00003 0.00000 0.00064 0.00061 0.00048 0.00044 0.00045 0.00047 0.00025 P12 -0.12621 0.79428 0.04493 1.00000 0.02206 0.01882 0.01490 -0.00039 0.00581 -0.00132 0.01830 0.00189 0.00006 0.00013 0.00003 0.00000 0.00065 0.00062 0.00048 0.00044 0.00045 0.00048 0.00025 Cl1 0.62325 -0.16210 0.19459 1.00000 0.03719 0.03391 0.04231 0.01348 0.01069 0.00584 0.03743 0.00227 0.00007 0.00014 0.00003 0.00000 0.00075 0.00071 0.00067 0.00057 0.00058 0.00056 0.00031 Cl2 0.55245 0.48992 0.23423 1.00000 0.04526 0.03996 0.02394 -0.00406 0.01703 0.00420 0.03498 0.00211 0.00007 0.00014 0.00003 0.00000 0.00079 0.00072 0.00053 0.00051 0.00053 0.00058 0.00030 Cl3 0.70627 0.33342 0.23578 1.00000 0.01928 0.06218 0.02599 0.00037 -0.00085 -0.01176 0.03658 0.00196 0.00006 0.00015 0.00003 0.00000 0.00063 0.00085 0.00056 0.00057 0.00048 0.00057 0.00031 Cl4 0.37022 1.04828 0.05813 1.00000 0.02920 0.03074 0.04668 0.01265 0.01139 0.00837 0.03501 0.00222 0.00006 0.00014 0.00003 0.00000 0.00069 0.00069 0.00070 0.00056 0.00056 0.00052 0.00030 Cl5 0.42122 0.39563 0.01106 1.00000 0.04975 0.02969 0.02428 -0.00386 0.01620 -0.00195 0.03335 0.00204 0.00007 0.00013 0.00003 0.00000 0.00080 0.00066 0.00053 0.00049 0.00053 0.00056 0.00029 Cl6 0.27235 0.56929 0.01317 1.00000 0.02423 0.05986 0.03376 -0.00084 -0.00651 -0.00912 0.04102 0.00200 0.00006 0.00016 0.00003 0.00000 0.00069 0.00085 0.00063 0.00061 0.00054 0.00059 0.00033 Cl7 0.11300 0.54499 0.18382 1.00000 0.03323 0.03524 0.04656 -0.01301 0.01105 -0.00889 0.03792 0.00206 0.00007 0.00014 0.00003 0.00000 0.00073 0.00073 0.00071 0.00059 0.00058 0.00055 0.00031 Cl8 0.23494 0.14071 0.24327 1.00000 0.02389 0.05544 0.03299 -0.01238 -0.00310 0.00776 0.03868 0.00203 0.00006 0.00015 0.00003 0.00000 0.00067 0.00083 0.00062 0.00059 0.00052 0.00058 0.00032 Cl9 0.10595 -0.10719 0.23603 1.00000 0.04676 0.03448 0.04118 0.00596 0.01548 0.00911 0.03988 0.00231 0.00007 0.00014 0.00003 0.00000 0.00082 0.00072 0.00069 0.00057 0.00061 0.00058 0.00032 Cl10 -0.15040 0.28016 0.06420 1.00000 0.03409 0.02107 0.03286 -0.00449 0.01043 -0.00550 0.02882 0.00190 0.00006 0.00013 0.00003 0.00000 0.00070 0.00061 0.00057 0.00048 0.00052 0.00049 0.00027 Cl11 -0.21474 0.87564 0.01080 1.00000 0.03014 0.03644 0.03428 0.00358 0.00009 0.01233 0.03452 0.00209 0.00006 0.00014 0.00003 0.00000 0.00069 0.00071 0.00061 0.00053 0.00053 0.00054 0.00030 Cl12 -0.04403 0.90561 0.02576 1.00000 0.03810 0.04155 0.02860 -0.00140 0.01633 -0.01664 0.03474 0.00201 0.00007 0.00014 0.00003 0.00000 0.00073 0.00073 0.00056 0.00053 0.00052 0.00056 0.00030 H4N 0.51417 0.34286 0.09896 1.00000 0.02121 0.07394 0.00227 0.00485 0.00109 0.00000 0.01383 H5N 0.45964 -0.08439 0.15657 1.00000 0.02168 0.07316 0.00230 0.00494 0.00104 0.00000 0.01284 H9N 0.47457 0.51491 0.14976 1.00000 0.01457 0.06724 0.00209 0.00440 0.00097 0.00000 0.01159 H10N 0.53304 0.95629 0.09061 1.00000 0.02085 0.07270 0.00233 0.00492 0.00103 0.00000 0.01323 H14N 0.02598 -0.01598 0.10478 1.00000 0.00831 0.06625 0.00208 0.00434 0.00096 0.00000 0.01125 H15N -0.04881 0.44226 0.15956 1.00000 0.03402 0.07671 0.00239 0.00517 0.00111 0.00000 0.01389 H19N -0.03158 0.82173 0.14987 1.00000 0.00474 0.06542 0.00200 0.00433 0.00096 0.00000 0.01128 H20N 0.00970 0.40384 0.09366 1.00000 0.00630 0.06435 0.00206 0.00432 0.00094 0.00000 0.01053 Final Structure Factor Calculation for 2008src0009 in P2(1)/n Total number of l.s. parameters = 649 Maximum vector length = 511 Memory required = 6375 / 25039 wR2 = 0.1337 before cycle 5 for 11550 data and 0 / 649 parameters GooF = S = 1.076; Restrained GooF = 1.076 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0522 * P )^2 + 1.86 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0542 for 7530 Fo > 4sig(Fo) and 0.1003 for all 11550 data wR2 = 0.1337, GooF = S = 1.076, Restrained GooF = 1.076 for all data Occupancy sum of asymmetric unit = 68.00 for non-hydrogen and 52.00 for hydrogen atoms Principal mean square atomic displacements U 0.0604 0.0276 0.0184 C20 0.0374 0.0300 0.0097 C1 0.0331 0.0249 0.0119 C2 0.0375 0.0254 0.0157 C3 0.0609 0.0210 0.0145 C4 0.0625 0.0374 0.0306 C5 0.0364 0.0238 0.0127 C6 0.0335 0.0251 0.0123 C7 0.0365 0.0271 0.0167 C8 0.0294 0.0256 0.0141 C9 0.0352 0.0311 0.0216 C10 0.0441 0.0364 0.0169 C11 0.0431 0.0301 0.0173 C12 0.0536 0.0404 0.0107 C13 0.0404 0.0249 0.0172 C14 0.0471 0.0292 0.0217 C15 0.0392 0.0298 0.0164 C16 0.0388 0.0299 0.0134 C17 0.0382 0.0344 0.0148 C18 0.0328 0.0263 0.0148 C19 0.0317 0.0155 0.0126 N1 0.0450 0.0190 0.0146 N2 0.0214 0.0191 0.0138 N3 0.0353 0.0167 0.0090 N4 0.0424 0.0186 0.0117 N5 0.0331 0.0184 0.0132 N6 0.0358 0.0193 0.0128 N7 0.0299 0.0197 0.0158 N8 0.0348 0.0166 0.0127 N9 0.0291 0.0185 0.0133 N10 0.0626 0.0183 0.0165 N11 0.0415 0.0174 0.0162 N12 0.0303 0.0167 0.0142 N13 0.0463 0.0183 0.0115 N14 0.0334 0.0149 0.0135 N15 0.0224 0.0184 0.0131 N16 0.0258 0.0154 0.0145 N17 0.0498 0.0185 0.0136 N18 0.0421 0.0172 0.0118 N19 0.0316 0.0192 0.0142 N20 0.0258 0.0204 0.0121 O1 0.0270 0.0195 0.0187 O2 0.0511 0.0211 0.0115 O3 0.0282 0.0157 0.0109 O4 0.0205 0.0166 0.0123 P1 0.0313 0.0181 0.0144 P2 0.0281 0.0176 0.0130 P3 0.0204 0.0169 0.0147 P4 0.0251 0.0170 0.0161 P5 0.0286 0.0186 0.0145 P6 0.0246 0.0172 0.0138 P7 0.0272 0.0181 0.0130 P8 0.0385 0.0176 0.0144 P9 0.0217 0.0159 0.0127 P10 0.0222 0.0175 0.0143 P11 0.0227 0.0184 0.0138 P12 0.0530 0.0354 0.0239 Cl1 0.0485 0.0405 0.0159 Cl2 0.0656 0.0291 0.0150 Cl3 0.0545 0.0297 0.0208 Cl4 0.0514 0.0302 0.0185 Cl5 0.0627 0.0438 0.0165 Cl6 0.0561 0.0337 0.0240 Cl7 0.0659 0.0302 0.0199 Cl8 0.0549 0.0352 0.0295 Cl9 0.0389 0.0288 0.0187 Cl10 0.0470 0.0378 0.0189 Cl11 0.0572 0.0313 0.0157 Cl12 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.007 0.014 0.021 0.029 0.038 0.048 0.061 0.078 0.110 1.000 Number in group 1233. 1124. 1111. 1155. 1230. 1089. 1208. 1122. 1117. 1161. GooF 0.858 0.886 0.978 1.102 1.251 1.213 1.228 1.149 1.066 0.936 K 2.242 1.138 0.972 0.971 0.971 0.970 1.001 1.009 1.015 1.007 Resolution(A) 0.77 0.80 0.84 0.89 0.94 1.00 1.08 1.19 1.36 1.71 inf Number in group 1159. 1157. 1161. 1153. 1147. 1176. 1128. 1159. 1146. 1164. GooF 0.945 0.970 1.020 0.997 1.118 1.093 1.116 1.035 1.070 1.342 K 0.984 1.009 1.029 1.035 1.027 1.027 1.001 0.996 0.994 1.005 R1 0.243 0.198 0.164 0.139 0.130 0.110 0.082 0.049 0.043 0.032 Recommended weighting scheme: WGHT 0.0482 2.6839 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) -1 3 1 1248.44 675.76 7.65 0.032 2.68 1 8 15 -106.27 994.06 6.91 0.039 0.94 -14 0 18 2629.26 5607.77 6.83 0.092 1.21 -2 1 1 16225.93 28072.58 6.56 0.207 6.08 1 1 3 284.05 908.09 6.32 0.037 6.20 2 1 1 8427.58 16798.19 6.22 0.160 5.83 -12 0 26 -163.33 1372.12 6.01 0.046 1.18 3 1 12 52.19 233.70 5.78 0.019 2.49 -6 0 24 756.15 2120.18 5.65 0.057 1.55 -1 6 17 665.43 1711.01 5.64 0.051 1.17 -12 9 11 4598.76 1206.26 5.58 0.043 0.77 6 1 8 192.78 28.17 5.56 0.007 2.24 -4 2 22 70.00 889.04 5.44 0.037 1.61 5 7 11 939.12 2544.29 5.35 0.062 1.04 6 5 18 -137.01 560.79 5.27 0.029 1.14 2 8 13 431.82 1819.69 5.21 0.053 0.95 -6 2 23 3945.22 6976.48 5.19 0.103 1.49 -6 8 3 149.51 2822.87 5.14 0.066 0.97 -3 3 13 1078.76 598.49 5.08 0.030 1.98 -7 3 26 -16.22 824.70 4.98 0.035 1.25 0 1 8 686.90 423.55 4.89 0.025 4.14 -11 1 20 41.68 735.93 4.54 0.033 1.37 -18 2 37 613.35 2202.29 4.42 0.058 0.79 1 8 19 -28.24 1285.87 4.42 0.044 0.90 5 0 21 6902.01 9692.87 4.22 0.121 1.51 -20 1 23 34.07 1374.06 4.20 0.046 0.86 -5 6 23 -134.93 1381.32 4.09 0.046 1.05 -4 3 5 9705.72 7631.28 4.08 0.108 2.29 -7 3 1 3871.01 2972.98 4.06 0.067 1.87 3 2 9 1234.72 1703.82 4.01 0.051 2.51 -5 1 12 6383.63 5003.69 3.98 0.087 2.54 -12 9 7 5138.61 2439.15 3.84 0.061 0.78 -8 5 20 355.98 1375.52 3.82 0.046 1.15 -6 2 20 6.97 591.98 3.77 0.030 1.64 4 9 21 104.96 1485.67 3.75 0.048 0.79 -2 6 17 4275.80 6309.38 3.73 0.098 1.17 -10 3 24 2151.72 3964.16 3.70 0.078 1.20 0 8 0 7481.63 4403.45 3.69 0.082 1.02 -8 5 34 8087.12 5528.26 3.67 0.092 0.91 5 8 0 844.97 1568.16 3.67 0.049 0.98 -1 5 25 955.79 1677.68 3.66 0.051 1.13 -7 4 24 95.84 654.74 3.62 0.032 1.21 6 0 40 936.05 1970.58 3.61 0.055 0.87 11 8 2 1219.11 2616.57 3.57 0.063 0.86 4 9 16 -324.02 762.59 3.57 0.034 0.82 -8 2 19 2006.02 3411.72 3.55 0.072 1.55 1 3 14 34.16 150.83 3.53 0.015 1.89 -5 1 20 4852.45 8052.65 3.53 0.111 1.81 14 0 24 2123.93 3247.54 3.53 0.070 0.91 -10 1 22 -27.21 1693.95 3.52 0.051 1.38 Bond lengths and angles C20 - Distance Angles C19 1.5174 (0.0057) C20 - C1 - Distance Angles O1 1.4747 (0.0046) C2 1.5186 (0.0052) 109.21 (0.32) C1 - O1 C2 - Distance Angles C3 1.5088 (0.0055) C1 1.5186 (0.0052) 111.16 (0.35) C2 - C3 C3 - Distance Angles N4 1.4796 (0.0052) C2 1.5088 (0.0055) 109.91 (0.34) C3 - N4 C4 - Distance Angles N5 1.4752 (0.0052) C5 1.4996 (0.0059) 111.17 (0.35) C4 - N5 C5 - Distance Angles C4 1.4996 (0.0059) C5 - C6 - Distance Angles O2 1.4609 (0.0046) C7 1.5260 (0.0051) 109.99 (0.32) C6 - O2 C7 - Distance Angles C8 1.5172 (0.0057) C6 1.5260 (0.0051) 110.60 (0.37) C7 - C8 C8 - Distance Angles N9 1.4716 (0.0051) C7 1.5172 (0.0057) 110.10 (0.33) C8 - N9 C9 - Distance Angles N10 1.4664 (0.0050) C10 1.5112 (0.0055) 111.33 (0.32) C9 - N10 C10 - Distance Angles C9 1.5112 (0.0055) C10 - C11 - Distance Angles N14 1.4816 (0.0053) C12 1.5234 (0.0061) 112.40 (0.36) C11 - N14 C12 - Distance Angles C13 1.5068 (0.0058) C11 1.5234 (0.0061) 110.98 (0.37) C12 - C13 C13 - Distance Angles O3 1.4674 (0.0048) C12 1.5068 (0.0058) 111.55 (0.36) C13 - O3 C14 - Distance Angles N15 1.4737 (0.0050) C15 1.4971 (0.0056) 110.66 (0.33) C14 - N15 C15 - Distance Angles C14 1.4971 (0.0056) C15 - C16 - Distance Angles N19 1.4716 (0.0053) C17 1.5205 (0.0059) 109.83 (0.35) C16 - N19 C17 - Distance Angles C18 1.5159 (0.0054) C16 1.5205 (0.0059) 110.83 (0.36) C17 - C18 C18 - Distance Angles O4 1.4654 (0.0046) C17 1.5159 (0.0054) 109.66 (0.33) C18 - O4 C19 - Distance Angles N20 1.4716 (0.0050) C20 1.5174 (0.0057) 109.97 (0.33) C19 - N20 N1 - Distance Angles P1 1.5833 (0.0033) P2 1.5925 (0.0033) 122.62 (0.20) N1 - P1 N2 - Distance Angles P3 1.5692 (0.0034) P2 1.6030 (0.0034) 118.98 (0.22) N2 - P3 N3 - Distance Angles P3 1.5689 (0.0032) P1 1.6185 (0.0032) 120.01 (0.20) N3 - P3 N4 - Distance Angles C3 1.4796 (0.0052) P1 1.6349 (0.0035) 117.45 (0.29) N4 - C3 N5 - Distance Angles C4 1.4752 (0.0052) P2 1.6107 (0.0039) 123.95 (0.27) N5 - C4 N6 - Distance Angles P4 1.5839 (0.0033) P5 1.6002 (0.0034) 122.03 (0.20) N6 - P4 N7 - Distance Angles P6 1.5688 (0.0034) P5 1.5992 (0.0032) 119.25 (0.22) N7 - P6 N8 - Distance Angles P6 1.5811 (0.0033) P4 1.6094 (0.0033) 119.58 (0.20) N8 - P6 N9 - Distance Angles C8 1.4716 (0.0051) P4 1.6320 (0.0034) 118.02 (0.28) N9 - C8 N10 - Distance Angles C9 1.4664 (0.0050) P5 1.6152 (0.0038) 121.28 (0.27) N10 - C9 N11 - Distance Angles P9 1.5630 (0.0036) P7 1.6048 (0.0033) 121.75 (0.22) N11 - P9 N12 - Distance Angles P9 1.5772 (0.0035) P8 1.5947 (0.0033) 118.90 (0.22) N12 - P9 N13 - Distance Angles P7 1.5867 (0.0034) P8 1.5932 (0.0032) 121.11 (0.19) N13 - P7 N14 - Distance Angles C11 1.4816 (0.0053) P7 1.6330 (0.0035) 115.42 (0.30) N14 - C11 N15 - Distance Angles C14 1.4737 (0.0050) P8 1.6141 (0.0037) 121.54 (0.27) N15 - C14 N16 - Distance Angles P10 1.5932 (0.0032) P11 1.5974 (0.0033) 121.21 (0.20) N16 - P10 N17 - Distance Angles P12 1.5726 (0.0032) P11 1.5991 (0.0031) 117.79 (0.19) N17 - P12 N18 - Distance Angles P12 1.5663 (0.0034) P10 1.6046 (0.0034) 122.22 (0.21) N18 - P12 N19 - Distance Angles C16 1.4716 (0.0053) P10 1.6347 (0.0036) 117.20 (0.29) N19 - C16 N20 - Distance Angles C19 1.4716 (0.0050) P11 1.6250 (0.0038) 121.55 (0.27) N20 - C19 O1 - Distance Angles C1 1.4747 (0.0046) P1 1.5761 (0.0028) 116.31 (0.24) O1 - C1 O2 - Distance Angles C6 1.4609 (0.0046) P4 1.5875 (0.0029) 116.09 (0.24) O2 - C6 O3 - Distance Angles C13 1.4674 (0.0048) P7 1.5793 (0.0030) 118.33 (0.26) O3 - C13 O4 - Distance Angles C18 1.4654 (0.0046) P10 1.5791 (0.0028) 116.53 (0.25) O4 - C18 P1 - Distance Angles O1 1.5761 (0.0028) N1 1.5833 (0.0033) 108.81 (0.17) N3 1.6185 (0.0033) 108.70 (0.16) 114.63 (0.18) N4 1.6349 (0.0035) 102.28 (0.18) 109.70 (0.18) 111.95 (0.18) P1 - O1 N1 N3 P2 - Distance Angles N1 1.5925 (0.0033) N2 1.6030 (0.0034) 118.70 (0.18) N5 1.6107 (0.0039) 109.58 (0.17) 109.16 (0.20) Cl1 2.0427 (0.0016) 106.06 (0.14) 105.11 (0.14) 107.60 (0.15) P2 - N1 N2 N5 P3 - Distance Angles N2 1.5692 (0.0034) N3 1.5689 (0.0032) 118.60 (0.17) Cl2 1.9989 (0.0016) 107.92 (0.15) 108.41 (0.14) Cl3 2.0132 (0.0015) 108.85 (0.14) 111.16 (0.13) 100.28 (0.07) P3 - N2 N3 Cl2 P4 - Distance Angles N6 1.5839 (0.0033) O2 1.5875 (0.0029) 108.95 (0.17) N8 1.6094 (0.0033) 114.98 (0.18) 109.03 (0.16) N9 1.6320 (0.0034) 109.19 (0.18) 102.09 (0.18) 111.79 (0.18) P4 - N6 O2 N8 P5 - Distance Angles N7 1.5992 (0.0032) N6 1.6002 (0.0034) 118.72 (0.18) N10 1.6152 (0.0038) 109.61 (0.20) 109.62 (0.18) Cl4 2.0458 (0.0015) 105.45 (0.13) 106.46 (0.14) 106.17 (0.14) P5 - N7 N6 N10 P6 - Distance Angles N7 1.5688 (0.0034) N8 1.5811 (0.0033) 118.39 (0.17) Cl5 2.0012 (0.0016) 108.08 (0.15) 108.21 (0.14) Cl6 2.0118 (0.0015) 109.04 (0.13) 111.06 (0.14) 100.52 (0.07) P6 - N7 N8 Cl5 P7 - Distance Angles O3 1.5793 (0.0031) N13 1.5867 (0.0034) 107.45 (0.17) N11 1.6048 (0.0033) 107.36 (0.19) 116.65 (0.18) N14 1.6330 (0.0035) 105.88 (0.18) 110.05 (0.18) 108.88 (0.20) P7 - O3 N13 N11 P8 - Distance Angles N13 1.5932 (0.0032) N12 1.5947 (0.0033) 118.11 (0.18) N15 1.6141 (0.0037) 109.47 (0.17) 109.58 (0.20) Cl7 2.0568 (0.0016) 106.33 (0.14) 106.02 (0.14) 106.66 (0.14) P8 - N13 N12 N15 P9 - Distance Angles N11 1.5630 (0.0036) N12 1.5772 (0.0035) 119.64 (0.18) Cl8 2.0023 (0.0015) 108.11 (0.15) 109.89 (0.14) Cl9 2.0070 (0.0017) 110.45 (0.16) 106.83 (0.15) 100.17 (0.07) P9 - N11 N12 Cl8 P10 - Distance Angles O4 1.5791 (0.0028) N16 1.5932 (0.0032) 108.39 (0.16) N18 1.6046 (0.0034) 109.12 (0.17) 115.07 (0.18) N19 1.6347 (0.0036) 102.51 (0.18) 109.41 (0.18) 111.54 (0.19) P10 - O4 N16 N18 P11 - Distance Angles N16 1.5974 (0.0033) N17 1.5991 (0.0031) 118.23 (0.17) N20 1.6250 (0.0038) 108.90 (0.17) 109.87 (0.19) Cl10 2.0311 (0.0015) 107.06 (0.13) 104.89 (0.12) 107.30 (0.14) P11 - N16 N17 N20 P12 - Distance Angles N18 1.5663 (0.0034) N17 1.5726 (0.0032) 119.36 (0.18) Cl11 1.9959 (0.0015) 112.17 (0.15) 107.83 (0.12) Cl12 2.0270 (0.0016) 107.38 (0.15) 108.73 (0.14) 99.50 (0.07) P12 - N18 N17 Cl11 Cl1 - Distance Angles P2 2.0427 (0.0016) Cl1 - Cl2 - Distance Angles P3 1.9989 (0.0016) Cl2 - Cl3 - Distance Angles P3 2.0132 (0.0015) Cl3 - Cl4 - Distance Angles P5 2.0458 (0.0015) Cl4 - Cl5 - Distance Angles P6 2.0012 (0.0016) Cl5 - Cl6 - Distance Angles P6 2.0118 (0.0015) Cl6 - Cl7 - Distance Angles P8 2.0568 (0.0016) Cl7 - Cl8 - Distance Angles P9 2.0023 (0.0015) Cl8 - Cl9 - Distance Angles P9 2.0070 (0.0017) Cl9 - Cl10 - Distance Angles P11 2.0311 (0.0015) Cl10 - Cl11 - Distance Angles P12 1.9959 (0.0015) Cl11 - Cl12 - Distance Angles P12 2.0270 (0.0016) Cl12 - FMAP and GRID set by program FMAP 2 3 46 GRID -0.581 -2 -2 0.581 2 2 R1 = 0.0998 for 11550 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 0.71 at 0.3867 0.9807 0.2127 [ 1.10 A from C5 ] Deepest hole -0.58 at 0.1602 0.1650 0.2150 [ 0.75 A from P9 ] Mean = 0.00, Rms deviation from mean = 0.12 e/A^3, Highest memory used = 5775 / 44023 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.3867 -0.0193 0.2127 1.00000 0.05 0.71 1.10 C5 1.17 H4A 1.21 C4 1.26 H5A Q2 1 -0.1205 0.8052 0.0683 1.00000 0.05 0.56 0.74 N18 0.91 P12 1.91 P10 1.99 N17 Q3 1 -0.0998 0.9046 0.0816 1.00000 0.05 0.54 0.55 N18 1.68 P12 1.95 P10 2.39 H14N Q4 1 0.6591 0.3033 0.2219 1.00000 0.05 0.53 0.95 CL3 1.11 P3 2.05 N2 2.25 N3 Q5 1 0.2036 0.0767 0.2334 1.00000 0.05 0.53 0.81 CL8 1.33 P9 2.30 N11 2.35 CL9 Q6 1 -0.1058 0.3352 0.0689 1.00000 0.05 0.48 0.92 CL10 1.32 P11 2.04 N20 2.21 H20N Q7 1 0.3518 0.3185 0.1057 1.00000 0.05 0.47 1.51 H8B 1.76 H6A 1.91 N8 2.13 C8 Q8 1 -0.0751 1.0249 0.0804 1.00000 0.05 0.47 1.59 N18 1.93 H14N 2.41 P12 2.50 CL10 Q9 1 0.4349 0.8198 0.0935 1.00000 0.05 0.46 0.68 N6 0.96 P5 2.02 N10 2.12 P4 Q10 1 0.2760 0.4549 0.1463 1.00000 0.05 0.46 0.78 C6 0.83 C7 1.27 H6B 1.36 H7B Q11 1 0.0989 0.2721 0.1934 1.00000 0.05 0.45 0.97 N12 1.09 P8 1.75 P9 2.02 N13 Q12 1 -0.0556 0.3531 0.1211 1.00000 0.05 0.45 1.66 H15N 1.81 H20N 1.91 N16 2.17 P11 Q13 1 0.1107 -0.0139 0.1733 1.00000 0.05 0.45 0.89 N11 1.64 P7 1.69 P9 2.20 N14 Q14 1 -0.0969 0.5125 0.0964 1.00000 0.05 0.45 0.70 N16 0.94 P11 2.07 N20 2.15 P10 Q15 1 0.6205 0.4834 0.0511 1.00000 0.05 0.45 1.33 H3B 1.41 H2B 1.48 C2 1.60 H2A Q16 1 -0.2402 1.0943 0.2029 1.00000 0.05 0.45 1.42 H17B 2.21 C17 2.28 H17A 2.63 CL3 Q17 1 0.4354 0.8062 0.0465 1.00000 0.05 0.44 0.78 N7 0.97 P5 1.93 N10 2.25 P6 Q18 1 0.0412 0.5193 0.1277 1.00000 0.05 0.44 1.64 H20N 2.09 N20 2.21 N13 2.34 CL7 Q19 1 0.3345 0.5943 0.0306 1.00000 0.05 0.44 0.86 P6 1.22 CL6 1.84 N7 2.07 N8 Q20 1 0.5830 -0.0612 0.1849 1.00000 0.05 0.44 0.93 P2 1.12 CL1 2.03 N1 2.06 N5 Shortest distances between peaks (including symmetry equivalents) 2 3 1.00 3 8 1.08 12 14 1.70 6 14 1.79 9 17 1.85 2 8 1.99 6 12 2.07 12 18 2.20 11 13 2.48 17 19 2.51 7 10 2.57 14 18 2.58 6 8 2.61 2 14 2.62 5 13 2.72 4 16 2.72 5 11 2.73 Time profile in seconds ----------------------- 0.03: Read and process instructions 0.00: Fit rigid groups 0.01: Interpret restraints etc. 0.00: Generate connectivity array 0.01: 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 0.00: Analyse other restraints etc. 2.95: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.00: OSF, H-atoms from difference map 0.03: Set up l.s. refinement 0.00: Generate idealized H-atoms 11.23: Structure factors and derivatives 43.34: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.02: Apply other restraints 2.80: Solve l.s. equations 0.00: Generate HTAB table 0.05: Other dependent quantities, CIF, tables 0.40: Analysis of variance 0.14: Merge reflections for Fourier and .fcf 0.11: Fourier summations 0.20: Peaksearch 0.01: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2008src0009 finished at 22:41:45 Total CPU time: 61.2 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++