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titl imported
inline shelx
TITL SIGI in P-1
CELL 0.71073 6.652 7.758 8.147 73.09 75.99 68.40
ZERR 2 .002 .002 .002 .03 .03 .03
SFAC C H N O
UNIT 14 22 2 6 ! no LATT and SYMM needed for space group P-1
L.S. 4
EXTI 0.001 ! refine an isotropic extinction parameter
WGHT .060 0.15 ! (suggested by program in last job); WGHT
OMIT 2 8 0 ! and OMIT are also based on previous output
BOND $H ! include H in bond lengths / angles table
CONF ! all torsion angles except involving hydrogen
FMAP 2 ! Fo-Fc Fourier
PLAN -20 ! printer plots and full analysis of peak list
HFIX 147 31 O2 ! initial location of -OH and -CH3 hydrogens from
HFIX 137 31 C10 ! circular Fourier, then refine torsion, U(H)=fv(3)
HFIX 93 21 N6 ! -NH2 in plane, xyz ride on N, U(H)=fv(2)
HFIX 23 21 C5 C11 ! two -CH2- groups, xyz ride on C, U(H)=fv(2)
HFIX 13 21 C7 ! tertiary CH, xyz ride on C, U(H)=fv(2)
EQIV $1 X-1, Y, Z ! define symmetry operation and tabulate H-bond
RTAB H..O H2 O1_$1 ! distance and angle to symmetry equivalent of O1
RTAB XHY O2 H2 O1_$1 ! 'H..O' and 'XHY' are table headings
RTAB H..O H6A O1 ! include intramolecular H-bond in tables
RTAB XHY N6 H6A O1
EQIV $2 X+1, Y, Z-1 ! include a further intermolecular H-bond in the
RTAB H..O H6B O2_$2 ! same tables; involves symmetry equivalent of O2
RTAB XHY N6 H6B O2_$2
! l.s. planes through 5-ring and through
MPLA 5 C7 C11 C8 C4 O3 O1 N6 C9 C10 ! CNC=CCC moiety, then find deviations
MPLA 6 C10 N6 C9 C8 C11 C4 O1 O3 C7 ! of last 4 and 3 named atoms resp. too
FVAR 1 .06 .07 ! overall scale and free variables for U(H)
REM name sfac# x y z sof(+10 to fix it) U11 U22 U33 U23 U13 U12 follow
O1 4 0.30280 0.17175 0.68006 11.00000 0.02309 0.04802 =
0.02540 -0.00301 -0.00597 -0.01547
O2 4 -0.56871 0.23631 0.96089 11.00000 0.02632 0.04923 =
0.02191 -0.00958 0.00050 -0.02065
O3 4 -0.02274 0.28312 0.83591 11.00000 0.02678 0.04990 =
0.01752 -0.00941 -0.00047 -0.02109
C4 1 0.10358 0.23458 0.68664 11.00000 0.02228 0.02952 =
0.01954 -0.00265 -0.00173 -0.01474
C5 1 -0.33881 0.18268 0.94464 11.00000 0.02618 0.03480 =
0.01926 -0.00311 -0.00414 -0.01624
N6 3 0.26405 0.17085 0.33925 11.00000 0.03003 0.04232 =
0.02620 -0.01312 0.00048 -0.01086
C7 1 -0.25299 0.33872 0.82228 11.00000 0.02437 0.03111 =
0.01918 -0.00828 -0.00051 -0.01299
C8 1 -0.03073 0.27219 0.55976 11.00000 0.02166 0.02647 =
0.01918 -0.00365 -0.00321 -0.01184
C9 1 0.05119 0.24371 0.39501 11.00000 0.02616 0.02399 =
0.02250 -0.00536 -0.00311 -0.01185
C10 1 -0.10011 0.29447 0.26687 11.00000 0.03877 0.04903 =
0.02076 -0.01022 -0.00611 -0.01800
C11 1 -0.26553 0.36133 0.63125 11.00000 0.02313 0.03520 =
0.01862 -0.00372 -0.00330 -0.01185
HKLF 4 ! read intensity data from 'sigi.hkl'; terminates '.ins' file
box 0.000 Black
background White
axislines 0.02 White
finish 0.70 0.30 0.08 0.01
molcomp 2.00
view -74.1 26.4 34.4
origin 0.88 0.30 -0.31
bond C N 0.100 1.234 1.434 Red
bond C O 0.100 1.126 1.600 Red
bond C C 0.100 1.270 1.600 Red
sphere O 0.400 Green
sphere C 0.300 Red
sphere N 0.300 Blue
labeltext 1.359 0.118 -0.386 O1
labeltext 1.329 0.121 -0.716 N6
labeltext 0.957 0.250 -0.787 C10
labeltext 0.965 0.312 -0.083 O3
labeltext 0.398 0.277 0.044 O2
labeltext 0.635 0.215 0.012 C5
labeltext 0.610 0.404 -0.443 C11
labeltext 1.028 0.234 -0.469 C8
labeltext 1.089 0.260 -0.250 C4
labeltext 0.830 0.365 -0.581 C9
labeltext 0.767 0.308 -0.249 C7
labelscale 0.9
pack -0.05 0.80 -0.05 0.75 -0.05 0.05
end
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