TITL 04mbh0607 in P2(1)/c CELL 0.71073 7.3883 14.2268 21.7440 90.000 93.867 90.000 ZERR 8.00 0.0026 0.0048 0.0077 0.000 0.030 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H O N UNIT 64 152 56 8 MERG 2 OMIT -3.00 55.00 DFIX 0.84 0.02 O1W H1W O1W H2W O2W H21W O2W H22W DANG 1.35 0.02 H1W H2W H21W H22W SHEL 7 0.77 HTAB O2 O1W HTAB O3 O2W HTAB N25 O4A HTAB N25 O3 HTAB O33 O34A HTAB N45 O33 EQIV_$1 x+1, y, z HTAB O4B O1A_$1 HTAB O32 O1A_$1 EQIV_$2 -x+2, y-1/2, -z+1/2 HTAB N25 O32_$2 EQIV_$3 -x+1, y-1/2, -z+1/2 HTAB N25 O31B_$3 HTAB O2W O31B_$3 HTAB O2W O32_$3 EQIV _$4 x-1, y, z HTAB O31A O34B_$4 HTAB N45 O34A_$4 HTAB O2W O4A_$4 EQIV_$5 x+1, -y+3/2, z+1/2 HTAB O33 O1W_$5 EQIV_$6 -x, -y+1, -z HTAB O1W O1B_$6 EQIV_$7 -x+1, -y+1, -z HTAB O1W O2_$7 EQIV_$8 -x+1, y+1/2, -z+1/2 HTAB N45 O2_$8 HTAB N45 O1B_$8 HTAB N45 O3_$8 FMAP 2 PLAN 10 SIZE 0.03 0.03 0.12 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.040200 0.779900 FVAR 0.46026 MOLE 1 C1 1 0.106076 0.580212 0.115210 11.00000 0.01307 0.01557 = 0.01528 0.00457 -0.00133 0.00166 C2 1 0.313268 0.590320 0.115251 11.00000 0.01351 0.01666 = 0.01666 -0.00010 0.00116 0.00174 AFIX 13 H2 2 0.345294 0.657279 0.107163 11.00000 -1.20000 AFIX 0 C3 1 0.401948 0.559557 0.177481 11.00000 0.01243 0.01597 = 0.01722 -0.00116 0.00069 0.00086 AFIX 13 H3 2 0.366146 0.603686 0.210337 11.00000 -1.20000 AFIX 0 C4 1 0.607612 0.557114 0.176715 11.00000 0.01625 0.01846 = 0.01273 -0.00381 -0.00048 0.00087 O1A 3 0.025913 0.634284 0.151420 11.00000 0.01207 0.02018 = 0.02089 -0.00378 0.00091 0.00143 O1B 3 0.030950 0.521582 0.080314 11.00000 0.01346 0.02378 = 0.02274 -0.00579 -0.00280 0.00027 O2 3 0.385717 0.531638 0.070518 11.00000 0.01476 0.02829 = 0.01339 -0.00194 0.00058 0.00507 AFIX 147 H2O 2 0.340803 0.546481 0.035338 11.00000 -1.50000 AFIX 0 O3 3 0.347077 0.467631 0.191476 11.00000 0.01220 0.02113 = 0.02404 0.00595 0.00431 0.00002 AFIX 147 H3O 2 0.247781 0.469673 0.208107 11.00000 -1.50000 AFIX 0 O4A 3 0.696655 0.492152 0.197994 11.00000 0.01283 0.02525 = 0.03192 0.00791 0.00014 0.00282 O4B 3 0.676151 0.631933 0.151838 11.00000 0.00960 0.01948 = 0.03136 0.00248 -0.00006 -0.00040 AFIX 147 H4 2 0.789654 0.627128 0.153068 11.00000 -1.50000 AFIX 0 MOLE 2 C21 1 0.650916 0.354594 0.465036 11.00000 0.02603 0.04914 = 0.02201 -0.00301 -0.00021 -0.00265 AFIX 137 H21A 2 0.626195 0.382927 0.504687 11.00000 -1.50000 H21B 2 0.766547 0.320686 0.469245 11.00000 -1.50000 H21C 2 0.553250 0.310699 0.452301 11.00000 -1.50000 AFIX 0 C22 1 0.661392 0.431325 0.416762 11.00000 0.02910 0.03631 = 0.02276 -0.00577 0.00087 -0.00635 AFIX 23 H22A 2 0.763679 0.473614 0.429349 11.00000 -1.20000 H22B 2 0.548600 0.469001 0.415959 11.00000 -1.20000 AFIX 0 C23 1 0.686658 0.395796 0.351823 11.00000 0.02246 0.02775 = 0.02021 -0.00105 0.00082 -0.00473 AFIX 23 H23B 2 0.727980 0.448394 0.326457 11.00000 -1.20000 H23A 2 0.782358 0.346977 0.353657 11.00000 -1.20000 AFIX 0 C24 1 0.514530 0.355155 0.321343 11.00000 0.01937 0.02429 = 0.01720 -0.00161 0.00104 0.00042 AFIX 23 H24B 2 0.478537 0.299094 0.344574 11.00000 -1.20000 H24A 2 0.415868 0.402107 0.322318 11.00000 -1.20000 AFIX 0 N25 4 0.539276 0.328294 0.256456 11.00000 0.01352 0.01723 = 0.02038 0.00008 0.00004 0.00105 AFIX 137 H25A 2 0.641887 0.293245 0.254869 11.00000 0.01993 H25B 2 0.549112 0.381079 0.233281 11.00000 0.03902 H25C 2 0.441994 0.294096 0.241453 11.00000 0.03094 AFIX 0 MOLE 3 C31 1 0.873415 0.679769 0.303184 11.00000 0.01457 0.01713 = 0.01466 -0.00430 0.00138 -0.00238 C32 1 1.076748 0.664559 0.299893 11.00000 0.01235 0.01539 = 0.01869 -0.00008 0.00269 0.00010 AFIX 13 H32 2 1.099697 0.597374 0.289362 11.00000 -1.20000 AFIX 0 C33 1 1.176766 0.687785 0.361512 11.00000 0.01344 0.01896 = 0.01851 -0.00040 0.00120 0.00141 AFIX 13 H33 2 1.147760 0.638162 0.391899 11.00000 -1.20000 AFIX 0 C34 1 1.382403 0.690564 0.357363 11.00000 0.01302 0.02417 = 0.01345 0.00448 0.00046 0.00109 O31A 3 0.798008 0.620251 0.338652 11.00000 0.00980 0.02508 = 0.02906 0.00370 0.00315 0.00090 AFIX 147 H31 2 0.685329 0.629031 0.336468 11.00000 -1.50000 AFIX 0 O31B 3 0.795199 0.742682 0.274389 11.00000 0.01593 0.02733 = 0.03190 0.01017 0.00137 0.00391 O32 3 1.143280 0.723380 0.253727 11.00000 0.01668 0.02305 = 0.01341 -0.00183 0.00146 -0.00469 AFIX 147 H32O 2 1.111645 0.701520 0.218756 11.00000 -1.50000 AFIX 0 O33 3 1.114810 0.775276 0.382885 11.00000 0.01298 0.02506 = 0.02756 -0.01131 0.00108 -0.00090 AFIX 147 H33O 2 1.204102 0.808156 0.395573 11.00000 -1.50000 AFIX 0 O34A 3 1.459637 0.763719 0.375793 11.00000 0.01339 0.02457 = 0.02915 -0.00504 0.00110 -0.00223 O34B 3 1.457658 0.618938 0.335769 11.00000 0.01239 0.02259 = 0.03265 -0.00180 0.00303 0.00043 MOLE 4 C41 1 0.848439 0.571583 0.569242 11.00000 0.03636 0.03205 = 0.03270 0.00543 0.00547 0.00553 AFIX 137 H41A 2 0.872452 0.556439 0.612999 11.00000 -1.50000 H41B 2 0.944144 0.544614 0.545604 11.00000 -1.50000 H41C 2 0.730859 0.545295 0.554442 11.00000 -1.50000 AFIX 0 C42 1 0.845134 0.677391 0.561013 11.00000 0.02173 0.02869 = 0.01997 -0.00024 0.00303 0.00168 AFIX 23 H42A 2 0.960991 0.703893 0.578820 11.00000 -1.20000 H42B 2 0.746098 0.703932 0.584124 11.00000 -1.20000 AFIX 0 C43 1 0.817671 0.707132 0.494019 11.00000 0.01943 0.02300 = 0.02192 -0.00040 0.00274 0.00010 AFIX 23 H43A 2 0.922939 0.686254 0.471677 11.00000 -1.20000 H43B 2 0.708072 0.675843 0.474974 11.00000 -1.20000 AFIX 0 C44 1 0.796604 0.812321 0.487281 11.00000 0.02682 0.02336 = 0.01730 -0.00296 0.00170 -0.00118 AFIX 23 H44A 2 0.686714 0.832885 0.507214 11.00000 -1.20000 H44B 2 0.902711 0.843979 0.508419 11.00000 -1.20000 AFIX 0 N45 4 0.781366 0.840287 0.421373 11.00000 0.01627 0.01900 = 0.02133 -0.00167 0.00142 -0.00071 AFIX 137 H45A 2 0.682260 0.812343 0.402121 11.00000 0.03615 H45B 2 0.882734 0.821822 0.403091 11.00000 0.04240 H45C 2 0.769761 0.903843 0.418498 11.00000 0.03838 AFIX 0 MOLE 5 O1W 3 0.285884 0.566825 -0.047671 11.00000 0.01615 0.02563 = 0.01981 -0.00300 0.00064 -0.00056 H1W 2 0.189760 0.536582 -0.059792 11.00000 0.05100 H2W 2 0.373431 0.539213 -0.062553 11.00000 0.05871 MOLE 6 O2W 3 0.043039 0.429685 0.244535 11.00000 0.01566 0.02100 = 0.03343 0.00138 0.00331 0.00070 H21W 2 -0.056663 0.447283 0.228385 11.00000 0.05917 H22W 2 0.043623 0.370871 0.241687 11.00000 0.04937 HKLF 4 REM 04mbh0607 in P2(1)/c REM R1 = 0.0516 for 3511 Fo > 4sig(Fo) and 0.0954 for all 5223 data REM 321 parameters refined using 6 restraints END WGHT 0.0402 0.7758 REM Highest difference peak 0.286, deepest hole -0.320, 1-sigma level 0.058 Q1 1 0.5042 0.5582 0.1722 11.00000 0.05 0.29 Q2 1 0.2137 0.5764 0.1152 11.00000 0.05 0.26 Q3 1 0.5734 0.6288 0.3262 11.00000 0.05 0.26 Q4 1 1.3116 0.6914 0.2486 11.00000 0.05 0.24 Q5 1 0.6275 0.6009 0.4821 11.00000 0.05 0.24 Q6 1 1.5597 0.7580 0.3779 11.00000 0.05 0.23 Q7 1 1.2817 0.6916 0.3551 11.00000 0.05 0.22 Q8 1 0.9767 0.6789 0.3046 11.00000 0.05 0.20 Q9 1 1.1240 0.6720 0.3285 11.00000 0.05 0.20 Q10 1 0.8569 0.9260 0.3671 11.00000 0.05 0.19