++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XL - CRYSTAL STRUCTURE REFINEMENT - SHELXTL Version 2008/4 + + Copyright(c) 2008 Bruker Analytical X-ray Solutions All Rights Reserved + + cfc1m started at 11:38:16 on 26-Jan-2011 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ REM TRY 1 FINAL CC 89.11 TIME 0 SECS REM Fragments: 9 9 9 9 REM TITL cfc1m in P1 CELL 1.54178 5.4215 5.0420 21.6621 90.000 95.886 90.000 ZERR 2.00 0.0006 0.0006 0.0028 0.000 0.008 0.000 LATT -1 SFAC C H O UNIT 34 28 2 V = 589.02 F(000) = 248.0 Mu = 0.63 mm-1 Cell Wt = 468.56 Rho = 1.321 TEMP -173.150 SIZE 0.022 0.042 0.255 FVAR 1.00000 L.S. 12 FMAP 2 PLAN 30 LIST 4 C001 1 0.76334 0.19193 0.96251 11.00000 0.10000 C002 1 0.80676 0.80317 0.88394 11.00000 0.10000 C003 1 0.43761 0.89590 0.83262 11.00000 0.10000 C004 1 0.30569 -0.20361 1.38437 11.00000 0.10000 C005 1 0.56142 0.32497 0.95462 11.00000 0.10000 C006 1 -0.05705 -0.30547 1.33277 11.00000 0.10000 C007 1 -0.09624 0.30488 1.41216 11.00000 0.10000 C008 1 0.39597 0.29888 0.91137 11.00000 0.10000 C009 1 0.26234 0.39774 1.46176 11.00000 0.10000 C010 1 0.64217 0.76220 0.84018 11.00000 0.10000 C011 1 0.67665 0.55956 0.79596 11.00000 0.10000 C012 1 0.18452 0.03625 1.29541 11.00000 0.10000 C013 1 0.70937 0.57832 1.04891 11.00000 0.10000 C014 1 0.49506 0.50800 0.74438 11.00000 0.10000 C015 1 0.74862 0.17635 0.70844 11.00000 0.10000 C016 1 0.53355 0.53181 1.00279 11.00000 0.10000 C017 1 0.04032 0.06001 1.50237 11.00000 0.10000 C018 1 -0.02824 -0.32253 1.58926 11.00000 0.10000 C019 1 0.24358 0.42538 1.20631 11.00000 0.10000 C020 1 -0.00749 0.07287 1.24502 11.00000 0.10000 C021 1 0.52632 0.31821 0.69892 11.00000 0.10000 C022 1 0.06560 0.27219 1.45562 11.00000 0.10000 C023 1 0.31535 0.68950 0.99706 11.00000 0.10000 C024 1 0.45614 0.92597 1.08725 11.00000 0.10000 C025 1 0.21429 0.01735 1.54991 11.00000 0.10000 C026 1 0.38975 0.18905 1.29866 11.00000 0.10000 C027 1 0.68029 0.77051 1.09441 11.00000 0.10000 C028 1 0.13789 -0.17448 1.33872 11.00000 0.10000 C029 1 0.18587 -0.17772 1.59583 11.00000 0.10000 C030 1 0.88268 0.40802 0.79811 11.00000 0.10000 C031 1 0.03734 0.26759 1.20154 11.00000 0.10000 C032 1 -0.19134 -0.09835 1.49477 11.00000 0.10000 C033 1 0.92182 0.20097 0.75585 11.00000 0.10000 C034 1 0.29679 0.88330 1.04353 11.00000 0.10000 C035 1 -0.20634 -0.29968 1.53974 11.00000 0.10000 C036 1 0.42417 0.38506 1.25474 11.00000 0.10000 HKLF 4 Covalent radii and connectivity table for cfc1m in P1 C 0.770 H 0.320 O 0.660 C001 - C005 C002 - C010 C003 - C010 C004 - C028 C005 - C008 C001 C016 C006 - C028 C007 - C022 C008 - C005 C009 - C022 C010 - C002 C003 C011 C011 - C030 C010 C014 C012 - C026 C020 C028 C013 - C016 C027 C014 - C021 C011 C015 - C033 C021 C016 - C013 C023 C005 C017 - C025 C032 C022 C018 - C029 C035 C019 - C031 C036 C020 - C031 C012 C021 - C014 C015 C022 - C007 C009 C017 C023 - C034 C016 C024 - C034 C027 C025 - C017 C029 C026 - C012 C036 C027 - C013 C024 C028 - C006 C004 C012 C029 - C018 C025 C030 - C011 C033 C031 - C019 C020 C032 - C035 C017 C033 - C015 C030 C034 - C024 C023 C035 - C018 C032 C036 - C019 C026 Floating origin restraints generated 3923 Reflections read, of which 0 rejected -5 =< h =< 6, -5 =< k =< 5, -25 =< l =< 25, Max. 2-theta = 134.07 0 Systematic absence violations 0 Inconsistent equivalents 2701 Unique reflections, of which 0 suppressed R(int) = 0.0439 R(sigma) = 0.0849 Friedel opposites not merged Maximum memory for data reduction = 1547 / 28286 ** Cell contents from UNIT instruction and atom list do not agree ** Unit-cell contents from UNIT instruction and atom list resp. C 34.00 36.00 H 28.00 0.00 O 2.00 0.00 Least-squares cycle 1 Maximum vector length = 511 Memory required = 1908 / 181038 wR2 = 0.7474 before cycle 1 for 2701 data and 145 / 145 parameters GooF = S = 6.389; Restrained GooF = 6.385 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 Shifts scaled down to reduce maximum shift/esd from 25.16 to 15.00 N value esd shift/esd parameter 1 0.54849 0.01661 -21.689 OSF 9 0.03376 0.02126 -3.116 U11 C002 Mean shift/esd = 0.907 Maximum = -21.689 for OSF Max. shift = 0.104 A for C019 Max. dU =-0.066 for C002 Least-squares cycle 2 Maximum vector length = 511 Memory required = 1908 / 181038 wR2 = 0.5392 before cycle 2 for 2701 data and 145 / 145 parameters GooF = S = 3.319; Restrained GooF = 3.317 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.1000 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 Shifts scaled down to reduce maximum shift/esd from 15.59 to 15.00 N value esd shift/esd parameter 1 0.43323 0.00704 -16.377 OSF 5 0.01771 0.00367 -7.865 U11 C001 9 0.01812 0.00293 -5.339 U11 C002 13 0.02010 0.00373 -7.199 U11 C003 17 0.01890 0.00384 -8.021 U11 C004 21 0.05724 0.00646 -4.042 U11 C005 25 0.01888 0.00373 -6.388 U11 C006 29 0.01830 0.00405 -7.751 U11 C007 33 0.01827 0.00478 -9.000 U11 C008 37 0.01734 0.00404 -7.848 U11 C009 41 0.03553 0.00397 -3.441 U11 C010 45 0.04211 0.00532 -5.111 U11 C011 49 0.04624 0.00518 -4.042 U11 C012 57 0.04286 0.00616 -5.817 U11 C014 61 0.03932 0.00596 -6.023 U11 C015 65 0.03278 0.00462 -6.312 U11 C016 69 0.03352 0.00487 -6.430 U11 C017 77 0.03703 0.00467 -4.656 U11 C019 81 0.05272 0.00647 -4.807 U11 C020 85 0.05980 0.00634 -3.219 U11 C021 89 0.04322 0.00598 -5.441 U11 C022 93 0.04850 0.00536 -3.716 U11 C023 105 0.04912 0.00538 -3.423 U11 C026 109 0.04139 0.00482 -4.358 U11 C027 113 0.04594 0.00493 -3.037 U11 C028 117 0.04430 0.00454 -3.474 U11 C029 121 0.04867 0.00556 -4.212 U11 C030 125 0.05355 0.00585 -3.864 U11 C031 129 0.05623 0.00593 -3.207 U11 C032 133 0.04811 0.00559 -4.020 U11 C033 137 0.04831 0.00539 -3.992 U11 C034 141 0.05897 0.00682 -3.848 U11 C035 145 0.04384 0.00514 -4.112 U11 C036 Mean shift/esd = 1.851 Maximum = -16.377 for OSF Max. shift = 0.066 A for C014 Max. dU =-0.043 for C008 Least-squares cycle 3 Maximum vector length = 511 Memory required = 1908 / 181038 wR2 = 0.4472 before cycle 3 for 2701 data and 145 / 145 parameters GooF = S = 2.774; Restrained GooF = 2.772 for 3 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 0.43221 0.00464 -0.219 OSF 122 0.03419 0.00316 -3.158 x C031 Mean shift/esd = 0.845 Maximum = -3.158 for x C031 Max. shift = 0.065 A for C031 Max. dU =-0.008 for C022 Least-squares cycle 4 Maximum vector length = 511 Memory required = 1908 / 181038 wR2 = 0.4337 before cycle 4 for 2701 data and 145 / 145 parameters GooF = S = 2.645; Restrained GooF = 2.643 for 3 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 0.43346 0.00446 0.279 OSF Mean shift/esd = 0.433 Maximum = 2.022 for y C003 Max. shift = 0.025 A for C003 Max. dU = 0.007 for C028 Least-squares cycle 5 Maximum vector length = 511 Memory required = 1908 / 181038 wR2 = 0.4302 before cycle 5 for 2701 data and 145 / 145 parameters GooF = S = 2.605; Restrained GooF = 2.603 for 3 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 0.43283 0.00444 -0.140 OSF Mean shift/esd = 0.277 Maximum = 1.041 for y C005 Max. shift = 0.024 A for C005 Max. dU = 0.004 for C028 Least-squares cycle 6 Maximum vector length = 511 Memory required = 1908 / 181038 wR2 = 0.4289 before cycle 6 for 2701 data and 145 / 145 parameters GooF = S = 2.591; Restrained GooF = 2.589 for 3 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 0.43216 0.00442 -0.152 OSF Mean shift/esd = 0.203 Maximum = 1.074 for y C003 Max. shift = 0.014 A for C003 Max. dU =-0.002 for C005 Least-squares cycle 7 Maximum vector length = 511 Memory required = 1908 / 181038 wR2 = 0.4285 before cycle 7 for 2701 data and 145 / 145 parameters GooF = S = 2.589; Restrained GooF = 2.587 for 3 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 0.43213 0.00441 -0.009 OSF Mean shift/esd = 0.153 Maximum = 0.624 for y C005 Max. shift = 0.014 A for C005 Max. dU =-0.002 for C005 Least-squares cycle 8 Maximum vector length = 511 Memory required = 1908 / 181038 wR2 = 0.4282 before cycle 8 for 2701 data and 145 / 145 parameters GooF = S = 2.587; Restrained GooF = 2.585 for 3 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 0.43179 0.00440 -0.075 OSF Mean shift/esd = 0.133 Maximum = 0.836 for y C003 Max. shift = 0.012 A for C003 Max. dU =-0.002 for C005 Least-squares cycle 9 Maximum vector length = 511 Memory required = 1908 / 181038 wR2 = 0.4278 before cycle 9 for 2701 data and 145 / 145 parameters GooF = S = 2.585; Restrained GooF = 2.583 for 3 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 0.43177 0.00440 -0.006 OSF Mean shift/esd = 0.114 Maximum = 0.492 for x C003 Max. shift = 0.008 A for C005 Max. dU =-0.002 for C005 Least-squares cycle 10 Maximum vector length = 511 Memory required = 1908 / 181038 wR2 = 0.4276 before cycle 10 for 2701 data and 145 / 145 parameters GooF = S = 2.583; Restrained GooF = 2.581 for 3 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 0.43153 0.00440 -0.054 OSF Mean shift/esd = 0.095 Maximum = 0.517 for y C003 Max. shift = 0.007 A for C003 Max. dU =-0.001 for C005 Least-squares cycle 11 Maximum vector length = 511 Memory required = 1908 / 181038 wR2 = 0.4275 before cycle 11 for 2701 data and 145 / 145 parameters GooF = S = 2.582; Restrained GooF = 2.580 for 3 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 0.43153 0.00440 0.000 OSF Mean shift/esd = 0.081 Maximum = 0.355 for U11 C010 Max. shift = 0.005 A for C023 Max. dU =-0.001 for C005 Least-squares cycle 12 Maximum vector length = 511 Memory required = 1908 / 181038 wR2 = 0.4274 before cycle 12 for 2701 data and 145 / 145 parameters GooF = S = 2.581; Restrained GooF = 2.579 for 3 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 0.43138 0.00440 -0.032 OSF Mean shift/esd = 0.067 Maximum = 0.306 for y C003 Max. shift = 0.006 A for C031 Max. dU =-0.001 for C005 Largest correlation matrix elements 0.707 z C010 / z C005 0.657 z C032 / z C026 0.624 z C028 / z C022 0.688 z C031 / z C029 0.656 z C009 / z C006 0.623 y C016 / y C011 0.688 z C003 / z C001 0.654 y C031 / y C029 0.621 y C008 / y C002 0.678 z C019 / z C018 0.638 z C036 / z C035 0.617 z C024 / z C015 0.675 z C016 / z C011 0.635 y C036 / y C035 0.615 y C009 / y C006 0.675 z C008 / z C002 0.628 y C003 / y C001 0.615 y C007 / y C004 0.671 y C010 / y C005 0.626 z C007 / z C004 0.613 z C014 / z C013 0.659 z C027 / z C021 0.626 z C025 / z C020 0.607 y C027 / y C021 cfc1m in P1 ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq C001 0.76692 0.19283 0.96345 1.00000 0.01689 0.02003 0.00194 0.00226 0.00056 0.00000 0.00236 C002 0.79979 0.80726 0.88414 1.00000 0.01979 0.02060 0.00202 0.00241 0.00056 0.00000 0.00246 C003 0.43848 0.90984 0.83254 1.00000 0.02650 0.02317 0.00229 0.00268 0.00065 0.00000 0.00279 C004 0.29040 -0.20380 1.38523 1.00000 0.01835 0.01935 0.00195 0.00230 0.00052 0.00000 0.00242 C005 0.56359 0.32094 0.95451 1.00000 0.04628 0.03162 0.00325 0.00379 0.00090 0.00000 0.00422 C006 -0.06686 -0.30943 1.33169 1.00000 0.02666 0.02248 0.00225 0.00253 0.00063 0.00000 0.00293 C007 -0.11170 0.30433 1.41171 1.00000 0.02214 0.02011 0.00201 0.00240 0.00055 0.00000 0.00261 C008 0.39397 0.29554 0.91111 1.00000 0.02447 0.02177 0.00211 0.00250 0.00060 0.00000 0.00278 C009 0.26227 0.40347 1.46265 1.00000 0.01471 0.01853 0.00187 0.00214 0.00052 0.00000 0.00232 C010 0.64537 0.76002 0.84088 1.00000 0.03968 0.02753 0.00276 0.00341 0.00078 0.00000 0.00363 C011 0.68276 0.55151 0.79448 1.00000 0.03999 0.02672 0.00281 0.00305 0.00074 0.00000 0.00370 C012 0.18798 0.03673 1.29551 1.00000 0.03943 0.02573 0.00274 0.00294 0.00069 0.00000 0.00366 C013 0.69882 0.58109 1.05009 1.00000 0.06467 0.03649 0.00386 0.00407 0.00103 0.00000 0.00543 C014 0.48185 0.52033 0.74433 1.00000 0.03076 0.02301 0.00240 0.00264 0.00063 0.00000 0.00305 C015 0.73453 0.15906 0.70680 1.00000 0.03263 0.02452 0.00244 0.00286 0.00067 0.00000 0.00316 C016 0.53848 0.53553 1.00217 1.00000 0.03404 0.02630 0.00269 0.00301 0.00072 0.00000 0.00316 C017 0.04878 0.05310 1.50373 1.00000 0.03692 0.02622 0.00272 0.00296 0.00071 0.00000 0.00334 C018 -0.03265 -0.31967 1.58937 1.00000 0.05202 0.03239 0.00326 0.00365 0.00092 0.00000 0.00469 C019 0.24311 0.43445 1.20647 1.00000 0.04286 0.02964 0.00296 0.00331 0.00082 0.00000 0.00386 C020 -0.01525 0.09338 1.24434 1.00000 0.04802 0.02976 0.00307 0.00336 0.00083 0.00000 0.00414 C021 0.52967 0.30999 0.69922 1.00000 0.05649 0.03525 0.00352 0.00408 0.00095 0.00000 0.00496 C022 0.07460 0.27151 1.45581 1.00000 0.02966 0.02412 0.00244 0.00265 0.00066 0.00000 0.00294 C023 0.30768 0.71965 0.99603 1.00000 0.06782 0.03555 0.00363 0.00397 0.00102 0.00000 0.00577 C024 0.46235 0.90922 1.09059 1.00000 0.06497 0.03565 0.00375 0.00419 0.00101 0.00000 0.00546 C025 0.20756 0.03182 1.55030 1.00000 0.04184 0.02714 0.00286 0.00298 0.00074 0.00000 0.00382 C026 0.37702 0.18727 1.29934 1.00000 0.04956 0.03143 0.00322 0.00348 0.00087 0.00000 0.00439 C027 0.68367 0.76327 1.09382 1.00000 0.04191 0.02798 0.00283 0.00322 0.00079 0.00000 0.00387 C028 0.16358 -0.16804 1.34355 1.00000 0.06013 0.03532 0.00348 0.00382 0.00097 0.00000 0.00527 C029 0.18891 -0.18129 1.59473 1.00000 0.03862 0.02842 0.00278 0.00338 0.00077 0.00000 0.00364 C030 0.87900 0.41196 0.79959 1.00000 0.03216 0.02208 0.00237 0.00260 0.00063 0.00000 0.00312 C031 0.02956 0.26111 1.19976 1.00000 0.05918 0.03701 0.00361 0.00417 0.00100 0.00000 0.00506 C032 -0.19179 -0.10752 1.49540 1.00000 0.05314 0.03366 0.00346 0.00378 0.00092 0.00000 0.00455 C033 0.92966 0.19424 0.75444 1.00000 0.04737 0.02989 0.00294 0.00333 0.00081 0.00000 0.00420 C034 0.29334 0.87743 1.03849 1.00000 0.04504 0.02992 0.00291 0.00329 0.00081 0.00000 0.00399 C035 -0.21188 -0.29544 1.53736 1.00000 0.05050 0.03219 0.00316 0.00368 0.00089 0.00000 0.00444 C036 0.42514 0.38588 1.25444 1.00000 0.04576 0.02993 0.00290 0.00340 0.00083 0.00000 0.00412 Final Structure Factor Calculation for cfc1m in P1 Total number of l.s. parameters = 145 Maximum vector length = 511 Memory required = 1765 / 24024 wR2 = 0.4273 before cycle 13 for 2701 data and 2 / 145 parameters GooF = S = 2.580; Restrained GooF = 2.579 for 3 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 = 0.1662 for 1925 Fo > 4sig(Fo) and 0.1977 for all 2701 data wR2 = 0.4273, GooF = S = 2.580, Restrained GooF = 2.579 for all data Absolute structure cannot be determined reliably Occupancy sum of asymmetric unit = 36.00 for non-hydrogen and 0.00 for hydrogen atoms Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.012 0.021 0.028 0.039 0.051 0.067 0.084 0.114 0.170 1.000 Number in group 281. 297. 237. 275. 263. 274. 266. 270. 270. 268. GooF 1.483 2.079 2.001 2.408 2.742 2.958 2.408 2.927 3.145 3.134 K 3.092 1.904 1.086 1.152 1.168 1.252 1.092 1.197 1.201 1.180 Resolution(A) 0.84 0.90 0.94 0.99 1.04 1.12 1.20 1.36 1.58 2.05 inf Number in group 285. 255. 284. 259. 270. 266. 279. 261. 270. 272. GooF 2.364 1.862 2.050 1.994 2.062 1.994 1.922 2.648 3.754 4.026 K 1.125 1.038 1.262 1.127 1.055 1.187 0.994 1.146 1.306 1.193 R1 0.241 0.217 0.226 0.200 0.141 0.148 0.172 0.157 0.205 0.196 Recommended weighting scheme: WGHT 0.2000 0.0000 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) 2 3 -1 34.20 1.54 4.63 0.016 1.43 -2 1 -4 12.85 99.30 4.60 0.125 2.11 2 1 4 16.98 92.34 4.30 0.120 2.11 -2 -1 -4 16.18 92.34 4.29 0.120 2.11 1 2 7 10.50 73.29 4.21 0.107 1.80 1 3 -2 90.08 12.28 4.21 0.044 1.59 1 -2 -1 71.06 1.25 4.18 0.014 2.28 2 -5 1 104.62 24.57 4.17 0.062 0.94 1 4 -2 43.70 0.45 4.11 0.008 1.22 2 2 -2 96.17 22.66 4.04 0.059 1.84 2 -1 4 18.01 99.30 4.04 0.125 2.11 1 -2 7 14.42 65.90 3.91 0.101 1.80 -1 2 -7 11.23 65.90 3.78 0.101 1.80 -1 -5 2 67.67 2.82 3.72 0.021 0.99 1 2 2 -0.08 10.00 3.65 0.040 2.21 2 -4 -3 380.65 62.15 3.60 0.099 1.14 6 2 -3 39.72 4.66 3.49 0.027 0.85 1 1 -7 200.54 48.98 3.48 0.087 2.45 4 3 -3 27.72 3.38 3.45 0.023 1.05 -2 0 1 79.36 2.11 3.39 0.018 2.71 -2 -2 2 120.34 22.66 3.38 0.059 1.84 1 -3 -2 109.11 19.62 3.37 0.055 1.59 1 2 -1 53.81 17.11 3.25 0.052 2.28 0 -5 0 29.72 0.02 3.20 0.002 1.01 0 -2 -5 579.66 234.73 3.19 0.191 2.18 -3 0 11 8.06 47.37 3.17 0.086 1.40 0 -2 5 566.17 228.67 3.16 0.189 2.18 -2 4 3 299.27 62.15 3.15 0.099 1.14 1 -1 5 219.58 81.64 3.13 0.113 2.71 -1 3 -1 522.08 195.18 3.11 0.175 1.60 1 2 6 7.74 27.84 3.10 0.066 1.89 0 2 -5 548.96 228.67 3.07 0.189 2.18 0 -1 1 105.90 286.54 3.06 0.212 4.91 6 2 -4 102.77 29.93 3.03 0.068 0.85 -1 -1 7 212.84 48.98 3.03 0.087 2.45 2 -5 2 63.43 21.89 3.03 0.058 0.94 2 2 0 236.64 92.99 3.02 0.121 1.84 1 2 11 1.72 17.30 3.01 0.052 1.46 3 0 -2 19.30 0.78 2.99 0.011 1.80 -1 0 0 21.50 3.29 2.97 0.023 5.39 5 1 -3 78.82 16.75 2.94 0.051 1.06 -1 3 15 8.44 40.59 2.94 0.080 1.09 2 -2 0 288.20 89.23 2.92 0.118 1.84 0 0 12 23.38 1.60 2.91 0.016 1.80 1 0 9 0.70 14.47 2.90 0.048 2.11 -2 2 0 279.28 89.23 2.85 0.118 1.84 0 1 -1 111.64 286.54 2.84 0.212 4.91 0 1 1 113.03 277.49 2.83 0.208 4.91 0 2 5 588.47 234.73 2.82 0.191 2.18 0 -5 2 44.45 8.37 2.82 0.036 1.00 FMAP and GRID set by program FMAP 2 3 86 GRID -1.205 -2 -2 1.205 2 2 R1 = 0.1979 for 1764 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 1.28 at 0.7579 0.2067 0.9475 [ 0.35 A from C001 ] Deepest hole -0.60 at 0.6334 0.4459 0.7558 [ 0.91 A from C014 ] Mean = 0.00, Rms deviation from mean = 0.16 e/A^3, Highest memory used = 1653 / 18339 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.7579 0.2067 0.9475 1.00000 0.05 1.28 0.35 C001 1.22 C005 2.10 C008 2.42 C016 Q2 1 0.2473 0.4001 1.4480 1.00000 0.05 1.23 0.32 C009 1.17 C022 2.08 C007 2.44 C017 Q3 1 0.3254 -0.2255 1.3739 1.00000 0.05 1.18 0.34 C004 1.08 C028 2.22 C012 2.27 C006 Q4 1 0.4375 0.8980 0.8476 1.00000 0.05 1.18 0.33 C003 1.35 C010 2.09 C002 2.46 C008 Q5 1 0.2652 0.4095 1.4785 1.00000 0.05 1.17 0.34 C009 1.30 C022 2.24 C017 2.44 C007 Q6 1 0.8257 0.8272 0.8718 1.00000 0.05 1.16 0.33 C002 1.18 C010 2.22 C003 2.25 C011 Q7 1 -0.1315 0.3331 1.4233 1.00000 0.05 1.11 0.32 C007 1.30 C022 2.24 C009 2.37 C017 Q8 1 -0.0669 -0.3063 1.3154 1.00000 0.05 1.11 0.35 C006 1.50 C028 2.28 C012 2.39 C004 Q9 1 -0.0571 -0.2935 1.3459 1.00000 0.05 1.11 0.32 C006 1.36 C028 2.04 C004 2.46 C012 Q10 1 0.7588 0.2001 0.9797 1.00000 0.05 1.11 0.36 C001 1.29 C005 2.15 C016 2.40 C008 Q11 1 0.4505 0.9161 0.8181 1.00000 0.05 1.08 0.33 C003 1.37 C010 2.31 C011 2.32 C002 Q12 1 0.3091 0.6247 0.7402 1.00000 0.05 0.73 1.07 C014 2.23 C021 2.27 C011 2.50 C003 Q13 1 -0.3899 -0.4049 1.5342 1.00000 0.05 0.65 1.11 C035 2.07 C032 2.21 C018 2.51 C009 Q14 1 -0.3225 -0.0845 1.4558 1.00000 0.05 0.63 1.06 C032 2.10 C035 2.28 C017 2.51 C007 Q15 1 -0.1864 -0.0149 1.2385 1.00000 0.05 0.63 1.07 C020 2.05 C031 2.28 C012 2.54 C006 Q16 1 0.1826 0.6788 0.9541 1.00000 0.05 0.60 1.10 C023 2.12 C034 2.22 C016 2.48 C008 Q17 1 0.3958 0.1275 1.5539 1.00000 0.05 0.60 1.12 C025 2.11 C017 2.16 C029 2.46 C009 Q18 1 -0.1071 0.3219 1.1605 1.00000 0.05 0.59 1.11 C031 2.13 C019 2.17 C020 2.83 C027 Q19 1 0.5985 0.4819 1.2564 1.00000 0.05 0.57 1.05 C036 2.12 C019 2.18 C026 2.54 C006 Q20 1 1.0359 0.4375 0.8432 1.00000 0.05 0.55 1.21 C030 2.17 C011 2.30 C033 2.42 C008 Q21 1 0.4138 0.2911 0.6604 1.00000 0.05 0.55 1.00 C021 2.03 C015 2.15 C014 2.85 C025 Q22 1 1.1156 0.0940 0.7548 1.00000 0.05 0.54 1.13 C033 2.24 C015 2.33 C030 2.48 C003 Q23 1 0.8867 0.4758 1.0535 1.00000 0.05 0.54 1.14 C013 2.07 C027 2.11 C016 2.45 C001 Q24 1 0.2991 -0.2098 1.6364 1.00000 0.05 0.50 1.04 C029 2.05 C018 2.24 C025 2.80 C014 Q25 1 0.7952 0.8023 1.1361 1.00000 0.05 0.50 1.06 C027 2.04 C024 2.19 C013 2.87 C020 Q26 1 0.2874 0.5383 1.1710 1.00000 0.05 0.50 0.98 C019 2.03 C036 2.11 C031 2.79 C024 Q27 1 0.5366 0.1672 1.3410 1.00000 0.05 0.48 1.19 C026 2.14 C012 2.20 C036 2.42 C007 Q28 1 0.0829 1.0177 1.0359 1.00000 0.05 0.47 1.34 C034 2.17 C023 2.33 C024 2.37 C001 Q29 1 0.6279 0.9392 0.8754 1.00000 0.05 0.47 1.14 C002 1.18 C010 1.32 C003 2.36 C001 Q30 1 0.8699 0.4338 0.7724 1.00000 0.05 0.46 0.60 C030 1.31 C011 1.32 C033 2.06 C015 Shortest distances between peaks (including symmetry equivalents) 4 11 0.66 2 5 0.66 8 9 0.66 1 10 0.70 4 29 1.16 6 29 1.22 11 29 1.49 20 30 1.70 2 7 2.10 3 9 2.13 1 29 2.13 4 6 2.15 10 23 2.18 5 17 2.22 22 30 2.23 10 28 2.23 8 15 2.27 6 11 2.28 11 12 2.31 5 13 2.32 11 22 2.34 8 19 2.36 5 7 2.38 6 20 2.38 19 26 2.39 18 26 2.39 15 25 2.39 12 24 2.40 3 8 2.40 13 14 2.40 3 27 2.43 18 23 2.44 17 21 2.44 15 18 2.46 19 27 2.47 7 14 2.48 23 25 2.52 12 21 2.52 18 25 2.52 2 3 2.54 7 27 2.54 16 28 2.56 17 24 2.56 3 14 2.57 1 6 2.57 7 9 2.58 23 28 2.59 6 16 2.60 12 22 2.62 21 24 2.63 1 28 2.64 10 29 2.65 20 22 2.65 13 17 2.68 1 23 2.70 4 22 2.71 2 17 2.72 12 30 2.72 4 12 2.73 16 20 2.74 9 15 2.75 2 13 2.75 9 19 2.79 15 19 2.81 14 27 2.83 18 19 2.86 21 22 2.91 14 17 2.94 15 27 2.95 6 30 2.95 12 20 2.96 3 5 2.96 16 23 2.99 Time profile in seconds ----------------------- 0.02: Read and process instructions 0.00: Fit rigid groups 0.00: Interpret restraints etc. 0.00: 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 0.00: Analyse other restraints etc. 0.02: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.00: OSF, H-atoms from difference map 0.00: Set up l.s. refinement 0.00: Generate idealized H-atoms 0.14: Structure factors and derivatives 0.28: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.00: Apply other restraints 0.05: Solve l.s. equations 0.00: Generate HTAB table 0.00: Other dependent quantities, CIF, tables 0.00: Analysis of variance 0.05: Merge reflections for Fourier and .fcf 0.00: Fourier summations 0.00: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + cfc1m finished at 11:38:16 Total CPU time: 0.5 secs + 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