marc002.res created by SHELXL-2014/7 TITL marc002 in P2(1) CELL 1.54178 6.83490 7.36720 18.32550 90.0000 100.5931 90.0000 ZERR 2.00 0.00030 0.00030 0.00080 0.0000 0.0022 0.0000 LATT -1 SYMM -X, 1/2+Y, -Z SFAC C H O Br UNIT 40 34 8 2 L.S. 10 BOND $H FMAP 2 PLAN 20 SIZE 0.086 0.371 0.453 TEMP -73.150 HTAB EQIV $1 -x+1, y+1/2, -z+1 HTAB O4 O3_$1 OMIT -2 -5 19 OMIT 0 1 14 OMIT -6 -6 5 OMIT -1 -1 2 OMIT 1 0 0 OMIT -1 1 2 OMIT 1 2 1 OMIT 1 0 4 OMIT 3 2 18 CONF ACTA WGHT 0.074900 0.099100 EXTI 0.009761 FVAR 0.31796 C1 1 0.653160 0.441434 0.372746 11.00000 0.02134 0.03056 = 0.03030 -0.00209 0.00666 0.00269 C2 1 0.632678 0.549005 0.442167 11.00000 0.02065 0.04176 = 0.02951 -0.00350 0.00402 0.00136 C3 1 0.771950 0.700695 0.448885 11.00000 0.02286 0.03820 = 0.03426 -0.00770 0.00132 0.00378 C4 1 0.875455 0.701197 0.394006 11.00000 0.02317 0.03231 = 0.03242 -0.00288 0.00171 0.00347 C5 1 0.805701 0.554793 0.337185 11.00000 0.01950 0.02999 = 0.03102 -0.00422 0.00597 -0.00089 AFIX 13 H5 2 0.921447 0.475466 0.332469 11.00000 -1.20000 AFIX 0 C6 1 0.450145 0.420831 0.323111 11.00000 0.02274 0.02920 = 0.03106 -0.00284 0.00607 -0.00021 C7 1 0.266237 0.324668 0.144787 11.00000 0.04248 0.05214 = 0.03656 -0.00584 0.00607 -0.00346 AFIX 43 H7 2 0.366419 0.397407 0.129671 11.00000 -1.20000 AFIX 0 C8 1 0.096981 0.272314 0.093652 11.00000 0.06205 0.06961 = 0.03970 -0.00966 -0.00564 -0.00080 AFIX 43 H8 2 0.081333 0.308844 0.043195 11.00000 -1.20000 AFIX 0 C9 1 -0.047156 0.166962 0.117282 11.00000 0.04810 0.05503 = 0.06964 -0.01620 -0.01093 -0.00609 AFIX 43 H9 2 -0.161538 0.130422 0.082734 11.00000 -1.20000 AFIX 0 C10 1 -0.026198 0.115232 0.189775 11.00000 0.03997 0.04443 = 0.06840 -0.00580 -0.00561 -0.01134 AFIX 43 H10 2 -0.126721 0.043794 0.205342 11.00000 -1.20000 AFIX 0 C11 1 0.140184 0.165820 0.240920 11.00000 0.04081 0.03609 = 0.04880 -0.00006 0.00194 -0.01012 AFIX 43 H11 2 0.155373 0.130555 0.291513 11.00000 -1.20000 AFIX 0 C12 1 0.283809 0.269492 0.215978 11.00000 0.02616 0.03189 = 0.03820 -0.00750 0.00274 -0.00011 C13 1 0.736151 0.252371 0.396336 11.00000 0.03125 0.03268 = 0.04363 0.00652 0.00373 0.00543 AFIX 137 H13A 2 0.644584 0.189417 0.423109 11.00000 -1.50000 H13B 2 0.866452 0.264822 0.428781 11.00000 -1.50000 H13C 2 0.750375 0.182230 0.352173 11.00000 -1.50000 AFIX 0 C14 1 1.042686 0.824838 0.386129 11.00000 0.03234 0.03991 = 0.04701 -0.00610 0.00830 -0.00823 AFIX 137 H14A 2 1.035113 0.934834 0.415554 11.00000 -1.50000 H14B 2 1.033367 0.857765 0.333790 11.00000 -1.50000 H14C 2 1.169629 0.763279 0.403859 11.00000 -1.50000 AFIX 0 C15 1 0.809845 0.596094 0.200666 11.00000 0.03159 0.03216 = 0.03431 -0.00371 0.00882 0.00340 AFIX 43 H15 2 0.921136 0.516647 0.206690 11.00000 -1.20000 AFIX 0 C16 1 0.735180 0.667205 0.131155 11.00000 0.03965 0.03729 = 0.03336 -0.00243 0.00805 -0.00201 AFIX 43 H16 2 0.794502 0.637232 0.089734 11.00000 -1.20000 AFIX 0 C17 1 0.573526 0.782096 0.123008 11.00000 0.04416 0.03301 = 0.03112 -0.00126 -0.00254 -0.00600 C18 1 0.486623 0.830100 0.182536 11.00000 0.03629 0.03351 = 0.04391 0.00222 0.00200 0.00511 AFIX 43 H18 2 0.374480 0.908601 0.175904 11.00000 -1.20000 AFIX 0 C19 1 0.565757 0.761861 0.251967 11.00000 0.03356 0.03605 = 0.03616 -0.00250 0.00829 0.00646 AFIX 43 H19 2 0.511372 0.798969 0.293706 11.00000 -1.20000 AFIX 0 C20 1 0.724589 0.639069 0.261797 11.00000 0.02446 0.02877 = 0.03231 -0.00041 0.00403 0.00106 O1 3 0.298010 0.489643 0.333349 11.00000 0.02216 0.05735 = 0.05105 -0.01601 0.00420 0.00598 O2 3 0.462119 0.310680 0.265622 11.00000 0.02344 0.04083 = 0.03565 -0.01018 0.00331 0.00159 O3 3 0.528551 0.508090 0.487149 11.00000 0.03709 0.06252 = 0.03400 -0.00614 0.01388 -0.00762 O4 3 0.804817 0.813997 0.508820 11.00000 0.02767 0.05993 = 0.04185 -0.02309 0.00333 0.00122 REM AFIX 83 H4 2 0.707127 0.853162 0.516784 11.00000 -1.50000 REM AFIX 0 BR1 4 0.466381 0.880881 0.028174 11.00000 0.07483 0.04641 = 0.03622 0.00564 -0.00796 0.00458 HKLF 4 REM marc002 in P2(1) REM R1 = 0.0441 for 3523 Fo > 4sig(Fo) and 0.0455 for all 3698 data REM 232 parameters refined using 1 restraints END WGHT 0.0749 0.1020 REM Instructions for potential hydrogen bonds HTAB O4 O3_$1 REM Highest difference peak 0.634, deepest hole -0.412, 1-sigma level 0.060 Q1 1 0.3731 0.8613 0.0553 11.00000 0.05 0.63 Q2 1 0.5584 0.8850 -0.0181 11.00000 0.05 0.43 Q3 1 0.7650 0.6215 0.2310 11.00000 0.05 0.27 Q4 1 0.5568 0.8597 0.1717 11.00000 0.05 0.25 Q5 1 0.6623 0.8405 0.1287 11.00000 0.05 0.22 Q6 1 0.3829 0.3216 0.1256 11.00000 0.05 0.22 Q7 1 0.6616 0.9396 0.1402 11.00000 0.05 0.21 Q8 1 0.2019 0.2613 0.2396 11.00000 0.05 0.21 Q9 1 0.8048 0.7162 0.4279 11.00000 0.05 0.19 Q10 1 0.7221 0.3864 0.0699 11.00000 0.05 0.18 Q11 1 0.7372 0.1393 0.2807 11.00000 0.05 0.18 Q12 1 -0.2884 0.0938 0.0292 11.00000 0.05 0.18 Q13 1 -0.3308 0.0576 0.1403 11.00000 0.05 0.17 Q14 1 0.0257 0.2140 0.1058 11.00000 0.05 0.17 Q15 1 0.3074 0.2996 0.1822 11.00000 0.05 0.17 Q16 1 1.1280 0.8242 0.2822 11.00000 0.05 0.17 Q17 1 0.6468 0.7075 0.2545 11.00000 0.05 0.17 Q18 1 0.2257 0.8827 0.2552 11.00000 0.05 0.17 Q19 1 -0.2070 0.1177 0.0096 11.00000 0.05 0.17 Q20 1 -0.1694 0.2012 0.0490 11.00000 0.05 0.17