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titl imported
inline shelx
TITL xp24m in P2(1)/c
CELL 0.71073 12.2505 4.8537 20.4518 90.000 98.181 90.000
ZERR 4.00 0.0001 0.0002 0.0007 0.000 0.002 0.000
LATT 1
SYMM -X, 0.5+Y, 0.5-Z
SFAC C H N O
UNIT 56 48 16 4
OMIT 0 50
OMIT -4 0 20
OMIT -10 0 6
OMIT -1 0 2
OMIT -2 2 4
OMIT -2 0 4
L.S. 4
BOND
FMAP 2
PLAN 20
ACTA
WGHT 0.040900 4.446800
EXTI 0.011057
FVAR 0.32666
O1 4 0.27436 0.02403 0.17393 11.00000 0.04974 0.03406 =
0.03556 0.00229 0.00157 0.00364
C2 1 0.20295 0.18287 0.13210 11.00000 0.04104 0.03210 =
0.04360 -0.00662 0.00315 -0.00088
N3 3 0.10137 0.12463 0.13438 11.00000 0.05530 0.04179 =
0.04861 0.00827 0.00234 -0.00024
N4 3 0.10119 -0.08752 0.18198 11.00000 0.05033 0.03555 =
0.04646 0.01031 0.00355 -0.00005
C5 1 0.20337 -0.13770 0.20320 11.00000 0.05237 0.03117 =
0.02755 -0.00281 0.01212 -0.00774
C6 1 0.24752 -0.34355 0.25265 11.00000 0.05002 0.02606 =
0.02369 -0.00125 0.00314 0.00592
C7 1 0.36140 -0.38072 0.27115 11.00000 0.05184 0.03995 =
0.03919 0.00111 0.00460 0.00535
H7 2 0.41944 -0.25892 0.24579 11.00000 0.06462
C8 1 0.39609 -0.58278 0.31736 11.00000 0.05194 0.05138 =
0.04332 -0.00528 0.00330 0.00736
H8 2 0.48146 -0.60626 0.32626 11.00000 0.05165
C9 1 0.32203 -0.74211 0.34544 11.00000 0.06846 0.02962 =
0.02850 -0.00060 -0.00174 0.00925
H9 2 0.33842 -0.87470 0.37648 11.00000 0.04213
C10 1 0.20740 -0.70750 0.32810 11.00000 0.05704 0.02207 =
0.03018 -0.00529 0.00521 0.00773
C11 1 0.17254 -0.50316 0.28090 11.00000 0.04963 0.03653 =
0.02689 -0.00509 0.00879 0.00125
H11 2 0.08938 -0.47124 0.26573 11.00000 0.04890
C12 1 0.24726 0.38856 0.08952 11.00000 0.05605 0.03327 =
0.03075 -0.01154 0.00110 -0.00087
C13 1 0.35780 0.43351 0.08981 11.00000 0.05222 0.04837 =
0.04430 -0.00078 0.00070 0.00365
H13 2 0.40589 0.34332 0.11821 11.00000 0.01134
C14 1 0.39342 0.62925 0.04853 11.00000 0.06969 0.05177 =
0.04449 -0.00002 0.01395 -0.01364
H14 2 0.47099 0.65999 0.05194 11.00000 0.06968
C15 1 0.31727 0.77975 0.00660 11.00000 0.07643 0.04630 =
0.03723 -0.00370 0.00192 -0.02273
H15 2 0.35461 0.90495 -0.02126 11.00000 0.06755
C16 1 0.20522 0.74099 0.00555 11.00000 0.07357 0.02936 =
0.02754 0.00348 -0.00860 -0.01335
C17 1 0.17110 0.54302 0.04729 11.00000 0.05906 0.03044 =
0.04003 -0.00174 -0.00147 -0.01076
H17 2 0.09559 0.52002 0.04505 11.00000 0.03501
N18 3 0.13178 -0.85524 0.35747 11.00000 0.06105 0.03323 =
0.04433 0.01605 0.01306 0.00469
H18B 2 0.05046 -0.83339 0.34495 11.00000 0.06480
H18A 2 0.15007 -1.02859 0.37637 11.00000 0.06265
N19 3 0.12776 0.88726 -0.03674 11.00000 0.10443 0.05597 =
0.06209 0.03180 -0.01871 -0.03228
H19B 2 0.05138 0.86376 -0.04162 11.00000 0.11638
H19A 2 0.15755 1.00649 -0.05962 11.00000 0.03483
HKLF 4
box 0.015 Black
background White
spher H 0.2 Green
molcomp 2.00
ellipsoids 0.50
axislines 0.00 White
finish 0.00 0.00 0.00 0.00
vrml97
orthographic
bestplane 5 O1 C2 N3 N4 C5 3.5 2.5 Scarlet filter 1.0
bestplane 6 C6 C7 C8 C9 C10 C11 3. 3. HuntersGreen
bestplane 6 C12 C13 C14 C15 C16 C17 3. 3. MediumForestGreen
bond C C 0.100 0.900 1.500 Gray40
bond C N 0.100 0.900 1.500 Gray40
bond C H 0.100 0.200 1.500 Gray40
bond C O 0.100 0.800 1.500 Gray40
bond C N 0.100 0.800 1.500 Gray40
bond N N 0.100 0.800 1.500 Gray40
bond HA N 0.100 0.758 0.958 Gray40
bond HB N 0.100 0.834 1.034 Gray40
dash HA N 0.050 1.500 2.900 HuntersGreen
dash HB N 0.050 2.000 2.743 HuntersGreen
sphere H 0.200 Gray80
sphere O 0.300 Scarlet
sphere N 0.300 NavyBlue
sphere C 0.300 Gray40
sphere HB 0.150 Red
sphere HA 0.150 Red
labeltext -0.041 -0.103 -0.024 o
labeltext 1.041 0.000 0.000 a
labeltext 0.000 1.103 0.000 b
labeltext 0.000 0.000 1.024 c
pack -0.05 0.80 0.05 0.65 0.10 0.95
view 61.5 16.0 65.4
end
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