++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ SHELXTL XLMP CRYSTAL STRUCTURE REFINEMENT - MULTI-CPU VERSION +
+ Copyright(c) Bruker AXS Inc. 1993-2018 Version 2018/3 +
+ neal054_d started at 16:35:01 on 18-Oct-2021 +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Command line parameters: neal054_d -a50000 -b3000 -c624 -g0 -m0 -t12
-a sets the approximate maximum number of atoms including hydrogens.
-b sets the maximum number of full-matrix parameters (not used by CGLS).
For example -b9000 allows refinement of 1000 anisotropic atoms or 3000
with BLOC 1. For a 32-bit version, -b times the square root of the
number of threads should not exceed about 65500. -c sets the reflection
buffer size. This depends on the CPU cache size but will rarely
need changing.
-g sets the number of reflection groups used for calculating R_complete,
This must be greater than 1 but not greater than the total number of
reflections for refinement. -m sets the current reflection group number.
This may not be less than 1 nor greater than the number set by -g. These
command line flags override other ways of defining free-R reflections.
The -m value is also used as a seed for the WIGL pseudo-random shifts.
-t sets the number of threads, otherwise it is set to the apparent
number of CPUs. For optimal performance on hyperthreading systems,
-t should be set to a little more than half the number of CPUs;
e.g. -t4 or -t5 for an Intel i7 processor.
Running 12 threads on 12 processors
TITL neal054_d.res in P2(1)
REM Old TITL neal054 in P2(1)
REM SHELXT solution in P2(1)
REM R1 0.098, Rweak 0.039, Alpha 0.221, Orientation as input
REM Flack x = 0.134 ( 0.017 ) from Parsons' quotients
REM Formula found by SHELXT: C18 N4 O6 I
CELL 1.54178 6.252 11.7415 13.0366 90 96.74 90
ZERR 2 0.0004 0.0007 0.0007 0 0.002 0
LATT -1
SYMM -X,0.5+Y,-Z
SFAC C H N O I
UNIT 34 46 4 8 2
V = 950.38 F(000) = 448.0 Mu = 13.43 mm-1 Cell Wt = 892.55 Rho = 1.559
L.S. 20
PLAN 5
SIZE 0.028 0.099 0.172
TEMP -173.15
CONF
BOND $H
LIST 6
fmap 2
MORE -1
WGHT 0.0993 0.2501
FVAR 0.57939
REM
REM
REM
I1 5 1.07196 0.20812 -0.02950 11.00000 0.04176 0.03809 0.02668 =
-0.00942 0.00154 0.00789
O3 4 0.59811 0.42745 0.56120 11.00000 0.02070 0.01431 0.02327 =
-0.00211 0.00588 0.00671
N1 3 0.07755 0.76993 0.48961 11.00000 0.01986 0.01365 0.02591 =
-0.00585 0.00580 -0.00092
AFIX 43
H1 2 0.17724 0.82319 0.49376 11.00000 -1.20000
AFIX 0
O1 4 -0.00697 0.58851 0.43809 11.00000 0.01902 0.02163 0.04280 =
-0.00757 0.00253 -0.00169
O2 4 0.44227 0.59315 0.60556 11.00000 0.02683 0.01394 0.01959 =
-0.00157 0.00375 0.00561
O4 4 0.47990 0.55059 0.16913 11.00000 0.03164 0.03542 0.01580 =
-0.00421 0.00287 0.00112
C5 1 0.52188 0.58775 0.27369 11.00000 0.02898 0.01859 0.01371 =
0.00057 0.00518 -0.00835
AFIX 13
H5 2 0.65964 0.63179 0.28382 11.00000 -1.20000
AFIX 0
C4 1 0.33709 0.66248 0.29424 11.00000 0.02192 0.02416 0.02135 =
-0.00058 -0.00289 0.00111
AFIX 23
H4a 2 0.19856 0.63120 0.26153 11.00000 -1.20000
H4b 2 0.35527 0.74066 0.26817 11.00000 -1.20000
AFIX 0
C8 1 0.45371 0.56479 0.71648 11.00000 0.03464 0.02670 0.01435 =
-0.00685 0.00633 -0.00153
C9 1 0.68293 0.54493 0.76323 11.00000 0.04118 0.03005 0.02599 =
-0.00303 -0.00130 -0.00118
AFIX 137
H9a 2 0.73732 0.47471 0.73498 11.00000 -1.50000
H9b 2 0.68776 0.53789 0.83837 11.00000 -1.50000
H9c 2 0.77267 0.60928 0.74672 11.00000 -1.50000
AFIX 0
C11 1 0.35823 0.67004 0.75923 11.00000 0.06490 0.03612 0.03381 =
-0.00971 0.01444 0.01221
AFIX 137
H11a 2 0.45215 0.73542 0.75100 11.00000 -1.50000
H11b 2 0.34493 0.65877 0.83269 11.00000 -1.50000
H11c 2 0.21552 0.68436 0.72178 11.00000 -1.50000
AFIX 0
N2 3 0.44910 0.55151 0.44105 11.00000 0.01624 0.01825 0.01594 =
-0.00286 0.00620 0.00246
C7 1 0.50458 0.51719 0.53916 11.00000 0.00815 0.01084 0.02446 =
-0.00856 0.00384 -0.00468
C16 1 0.83072 0.45691 0.17594 11.00000 0.02618 0.02789 0.02273 =
-0.00722 0.00537 -0.00734
AFIX 43
H16 2 0.88363 0.49339 0.23888 11.00000 -1.20000
AFIX 0
C10 1 0.30929 0.46070 0.72988 11.00000 0.03148 0.04035 0.02530 =
0.00414 0.01532 0.00447
AFIX 137
H10a 2 0.17359 0.46863 0.68452 11.00000 -1.50000
H10b 2 0.27920 0.45607 0.80187 11.00000 -1.50000
H10c 2 0.38325 0.39123 0.71179 11.00000 -1.50000
AFIX 0
C2 1 0.11982 0.66949 0.44973 11.00000 0.01256 0.01051 0.02829 =
0.00374 -0.00012 -0.00552
C12 1 0.54802 0.42431 0.03778 11.00000 0.04104 0.03305 0.01680 =
0.00365 -0.00021 -0.00369
AFIX 43
H12 2 0.40688 0.44016 0.00558 11.00000 -1.20000
AFIX 0
C14 1 0.88235 0.33052 0.03814 11.00000 0.02370 0.02912 0.03127 =
-0.00163 0.01110 0.00646
C6 1 0.52482 0.49490 0.35317 11.00000 0.02334 0.01541 0.01853 =
-0.00343 0.01015 0.00241
AFIX 23
H6a 2 0.42767 0.43167 0.32814 11.00000 -1.20000
H6b 2 0.67222 0.46457 0.37109 11.00000 -1.20000
AFIX 0
C13 1 0.67563 0.34995 -0.00663 11.00000 0.03526 0.03397 0.01464 =
-0.00775 0.00643 -0.00328
AFIX 43
H13 2 0.62213 0.31147 -0.06846 11.00000 -1.20000
AFIX 0
C1 1 -0.12443 0.79449 0.52604 11.00000 0.01975 0.01739 0.06122 =
0.00006 0.01360 0.00085
AFIX 137
H1a 2 -0.23964 0.79047 0.46830 11.00000 -1.50000
H1b 2 -0.12012 0.87115 0.55596 11.00000 -1.50000
H1c 2 -0.15197 0.73870 0.57884 11.00000 -1.50000
AFIX 0
C15 1 0.96343 0.38314 0.13046 11.00000 0.02955 0.02634 0.02203 =
0.00010 0.00363 -0.01003
AFIX 43
H15 2 1.10618 0.36862 0.16124 11.00000 -1.20000
AFIX 0
C3 1 0.34695 0.66144 0.41329 11.00000 0.01426 0.01128 0.02656 =
-0.00252 0.00026 0.00124
AFIX 13
H3 2 0.44001 0.72512 0.44364 11.00000 -1.20000
AFIX 0
C17 1 0.62558 0.47867 0.13271 11.00000 0.02942 0.02367 0.01567 =
-0.00096 0.00533 -0.00238
HKLF 4
Covalent radii and connectivity table for neal054_d.res in P2(1)
C 0.770
H 0.320
N 0.700
O 0.660
I 1.330
I1 - C14
O3 - C7
N1 - C2 C1
O1 - C2
O2 - C7 C8
O4 - C17 C5
C5 - O4 C4 C6
C4 - C5 C3
C8 - O2 C11 C9 C10
C9 - C8
C11 - C8
N2 - C7 C6 C3
C7 - O3 O2 N2
C16 - C17 C15
C10 - C8
C2 - O1 N1 C3
C12 - C13 C17
C14 - C13 C15 I1
C6 - N2 C5
C13 - C12 C14
C1 - N1
C15 - C16 C14
C3 - N2 C4 C2
C17 - C16 O4 C12
Floating origin restraints generated
9 Systematically absent reflections rejected
3177 Reflections read, of which 9 rejected
-7 =< h =< 6, -13 =< k =< 11, -15 =< l =< 14, Max. 2-theta = 127.28
0 Systematic absence violations (I>3sig(I)) before merging
0 Inconsistent equivalents
2488 Unique reflections, of which 0 suppressed
R(int) = 0.0310 R(sigma) = 0.0612 Friedel opposites not merged
Maximum memory for data reduction = 2805 / 25732
Reflection statistics for all twin components combined (TWST 0 set)
Number of data for d > 0.860A (CIF: max) and d > 0.833A (CIF: full)
(ignoring systematic absences):
Unique reflections found (point group) 2488 2488
Unique reflections possible (point group) 3120 3427
Unique reflections found (Laue group) 1552 1552
Unique reflections possible (Laue group) 1646 1805
Unique Friedel pairs found 936 936
Unique Friedel pairs possible 1474 1622
Default effective X-H and X-D distances for T = -173.2C
AFIX m = 1 2 3 4 4[N] 3[N] 15[B] 8[O] 9 9[N] 16
d(X-H) = 1.00 0.99 0.98 0.95 0.88 0.91 1.12 0.84 0.95 0.88 0.95
Note that these distances are chosen to give the best fit to the X-ray data
and so avoid the introduction of systematic error. The true internuclear
distances are longer and do not vary with temperature! The apparent
variation with temperature is caused by libration.
Least-squares cycle 1 Maximum vector length = 623 Memory required = 56 / 3452 / 329620
wR2 = 0.137032 before cycle 1 for 2488 data and 221 / 221 parameters
GooF = S = 1.088; Restrained GooF = 1.088 for 1 restraints
Weight = 1 / [ sigma^2(Fo^2) + ( 0.0993 * P )^2 + 0.25 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3
N value esd shift/esd parameter
1 0.57939 0.00251 -0.002 OSF
Mean shift/esd = 0.002 Maximum = -0.030 for z I1
Max. shift = 0.001 A for H11C Max. dU = 0.000 for C16
Least-squares cycle 2 Maximum vector length = 623 Memory required = 56 / 3452 / 329620
wR2 = 0.137032 before cycle 2 for 2488 data and 221 / 221 parameters
GooF = S = 1.088; Restrained GooF = 1.088 for 1 restraints
Weight = 1 / [ sigma^2(Fo^2) + ( 0.0993 * P )^2 + 0.25 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3
N value esd shift/esd parameter
1 0.57939 0.00251 0.002 OSF
Mean shift/esd = 0.001 Maximum = -0.011 for z I1
Max. shift = 0.000 A for H1C Max. dU = 0.000 for C16
Least-squares cycle 3 Maximum vector length = 623 Memory required = 56 / 3452 / 329620
wR2 = 0.137032 before cycle 3 for 2488 data and 221 / 221 parameters
GooF = S = 1.088; Restrained GooF = 1.088 for 1 restraints
Weight = 1 / [ sigma^2(Fo^2) + ( 0.0993 * P )^2 + 0.25 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3
N value esd shift/esd parameter
1 0.57939 0.00251 0.000 OSF
Mean shift/esd = 0.000 Maximum = 0.001 for tors H1A
Max. shift = 0.000 A for H1C Max. dU = 0.000 for C16
Least-squares cycle 4 Maximum vector length = 623 Memory required = 56 / 3452 / 329620
wR2 = 0.137032 before cycle 4 for 2488 data and 221 / 221 parameters
GooF = S = 1.088; Restrained GooF = 1.088 for 1 restraints
Weight = 1 / [ sigma^2(Fo^2) + ( 0.0993 * P )^2 + 0.25 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3
N value esd shift/esd parameter
1 0.57939 0.00251 0.000 OSF
Mean shift/esd = 0.000 Maximum = 0.000 for tors H1A
Max. shift = 0.000 A for H1B Max. dU = 0.000 for C7
Least-squares cycle 5 Maximum vector length = 623 Memory required = 56 / 3452 / 329620
wR2 = 0.137032 before cycle 5 for 2488 data and 221 / 221 parameters
GooF = S = 1.088; Restrained GooF = 1.088 for 1 restraints
Weight = 1 / [ sigma^2(Fo^2) + ( 0.0993 * P )^2 + 0.25 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3
N value esd shift/esd parameter
1 0.57939 0.00251 0.000 OSF
Mean shift/esd = 0.000 Maximum = 0.000 for tors H1A
Max. shift = 0.000 A for H1B Max. dU = 0.000 for C13
Least-squares cycle 6 Maximum vector length = 623 Memory required = 56 / 3452 / 329620
wR2 = 0.137032 before cycle 6 for 2488 data and 221 / 221 parameters
GooF = S = 1.088; Restrained GooF = 1.088 for 1 restraints
Weight = 1 / [ sigma^2(Fo^2) + ( 0.0993 * P )^2 + 0.25 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3
N value esd shift/esd parameter
1 0.57939 0.00251 0.000 OSF
Mean shift/esd = 0.000 Maximum = 0.000 for tors H1A
Max. shift = 0.000 A for H1B Max. dU = 0.000 for C10
Least-squares cycle 7 Maximum vector length = 623 Memory required = 56 / 3452 / 329620
wR2 = 0.137032 before cycle 7 for 2488 data and 221 / 221 parameters
GooF = S = 1.088; Restrained GooF = 1.088 for 1 restraints
Weight = 1 / [ sigma^2(Fo^2) + ( 0.0993 * P )^2 + 0.25 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3
N value esd shift/esd parameter
1 0.57939 0.00251 0.000 OSF
Mean shift/esd = 0.000 Maximum = 0.000 for tors H1A
Max. shift = 0.000 A for H1B Max. dU = 0.000 for C10
Least-squares cycle 8 Maximum vector length = 623 Memory required = 56 / 3452 / 329620
wR2 = 0.137032 before cycle 8 for 2488 data and 221 / 221 parameters
GooF = S = 1.088; Restrained GooF = 1.088 for 1 restraints
Weight = 1 / [ sigma^2(Fo^2) + ( 0.0993 * P )^2 + 0.25 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3
N value esd shift/esd parameter
1 0.57939 0.00251 0.000 OSF
Mean shift/esd = 0.000 Maximum = 0.000 for tors H1A
Max. shift = 0.000 A for H1B Max. dU = 0.000 for C10
Least-squares cycle 9 Maximum vector length = 623 Memory required = 56 / 3452 / 329620
wR2 = 0.137032 before cycle 9 for 2488 data and 221 / 221 parameters
GooF = S = 1.088; Restrained GooF = 1.088 for 1 restraints
Weight = 1 / [ sigma^2(Fo^2) + ( 0.0993 * P )^2 + 0.25 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3
N value esd shift/esd parameter
1 0.57939 0.00251 0.000 OSF
Mean shift/esd = 0.000 Maximum = 0.000 for tors H1A
Max. shift = 0.000 A for H1B Max. dU = 0.000 for C10
Least-squares cycle 10 Maximum vector length = 623 Memory required = 56 / 3452 / 329620
wR2 = 0.137032 before cycle 10 for 2488 data and 221 / 221 parameters
GooF = S = 1.088; Restrained GooF = 1.088 for 1 restraints
Weight = 1 / [ sigma^2(Fo^2) + ( 0.0993 * P )^2 + 0.25 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3
N value esd shift/esd parameter
1 0.57939 0.00251 0.000 OSF
Mean shift/esd = 0.000 Maximum = 0.000 for tors H1A
Max. shift = 0.000 A for H1B Max. dU = 0.000 for C10
Least-squares cycle 11 Maximum vector length = 623 Memory required = 56 / 3452 / 329620
wR2 = 0.137032 before cycle 11 for 2488 data and 221 / 221 parameters
GooF = S = 1.088; Restrained GooF = 1.088 for 1 restraints
Weight = 1 / [ sigma^2(Fo^2) + ( 0.0993 * P )^2 + 0.25 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3
N value esd shift/esd parameter
1 0.57939 0.00251 0.000 OSF
Mean shift/esd = 0.000 Maximum = 0.000 for tors H1A
Max. shift = 0.000 A for H1B Max. dU = 0.000 for C10
Least-squares cycle 12 Maximum vector length = 623 Memory required = 56 / 3452 / 329620
wR2 = 0.137032 before cycle 12 for 2488 data and 221 / 221 parameters
GooF = S = 1.088; Restrained GooF = 1.088 for 1 restraints
Weight = 1 / [ sigma^2(Fo^2) + ( 0.0993 * P )^2 + 0.25 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3
N value esd shift/esd parameter
1 0.57939 0.00251 0.000 OSF
Mean shift/esd = 0.000 Maximum = 0.000 for tors H1A
Max. shift = 0.000 A for H1B Max. dU = 0.000 for C10
Least-squares cycle 13 Maximum vector length = 623 Memory required = 56 / 3452 / 329620
wR2 = 0.137032 before cycle 13 for 2488 data and 221 / 221 parameters
GooF = S = 1.088; Restrained GooF = 1.088 for 1 restraints
Weight = 1 / [ sigma^2(Fo^2) + ( 0.0993 * P )^2 + 0.25 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3
N value esd shift/esd parameter
1 0.57939 0.00251 0.000 OSF
Mean shift/esd = 0.000 Maximum = 0.000 for tors H1A
Max. shift = 0.000 A for H1B Max. dU = 0.000 for C10
Least-squares cycle 14 Maximum vector length = 623 Memory required = 56 / 3452 / 329620
wR2 = 0.137032 before cycle 14 for 2488 data and 221 / 221 parameters
GooF = S = 1.088; Restrained GooF = 1.088 for 1 restraints
Weight = 1 / [ sigma^2(Fo^2) + ( 0.0993 * P )^2 + 0.25 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3
N value esd shift/esd parameter
1 0.57939 0.00251 0.000 OSF
Mean shift/esd = 0.000 Maximum = 0.000 for tors H1A
Max. shift = 0.000 A for H1B Max. dU = 0.000 for C10
Least-squares cycle 15 Maximum vector length = 623 Memory required = 56 / 3452 / 329620
wR2 = 0.137032 before cycle 15 for 2488 data and 221 / 221 parameters
GooF = S = 1.088; Restrained GooF = 1.088 for 1 restraints
Weight = 1 / [ sigma^2(Fo^2) + ( 0.0993 * P )^2 + 0.25 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3
N value esd shift/esd parameter
1 0.57939 0.00251 0.000 OSF
Mean shift/esd = 0.000 Maximum = 0.000 for tors H1A
Max. shift = 0.000 A for H1B Max. dU = 0.000 for C10
Least-squares cycle 16 Maximum vector length = 623 Memory required = 56 / 3452 / 329620
wR2 = 0.137032 before cycle 16 for 2488 data and 221 / 221 parameters
GooF = S = 1.088; Restrained GooF = 1.088 for 1 restraints
Weight = 1 / [ sigma^2(Fo^2) + ( 0.0993 * P )^2 + 0.25 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3
N value esd shift/esd parameter
1 0.57939 0.00251 0.000 OSF
Mean shift/esd = 0.000 Maximum = 0.000 for tors H1A
Max. shift = 0.000 A for H1B Max. dU = 0.000 for C10
Least-squares cycle 17 Maximum vector length = 623 Memory required = 56 / 3452 / 329620
wR2 = 0.137032 before cycle 17 for 2488 data and 221 / 221 parameters
GooF = S = 1.088; Restrained GooF = 1.088 for 1 restraints
Weight = 1 / [ sigma^2(Fo^2) + ( 0.0993 * P )^2 + 0.25 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3
N value esd shift/esd parameter
1 0.57939 0.00251 0.000 OSF
Mean shift/esd = 0.000 Maximum = 0.000 for tors H1A
Max. shift = 0.000 A for H1B Max. dU = 0.000 for C10
Least-squares cycle 18 Maximum vector length = 623 Memory required = 56 / 3452 / 329620
wR2 = 0.137032 before cycle 18 for 2488 data and 221 / 221 parameters
GooF = S = 1.088; Restrained GooF = 1.088 for 1 restraints
Weight = 1 / [ sigma^2(Fo^2) + ( 0.0993 * P )^2 + 0.25 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3
N value esd shift/esd parameter
1 0.57939 0.00251 0.000 OSF
Mean shift/esd = 0.000 Maximum = 0.000 for tors H1A
Max. shift = 0.000 A for H1B Max. dU = 0.000 for C10
Least-squares cycle 19 Maximum vector length = 623 Memory required = 56 / 3452 / 329620
wR2 = 0.137032 before cycle 19 for 2488 data and 221 / 221 parameters
GooF = S = 1.088; Restrained GooF = 1.088 for 1 restraints
Weight = 1 / [ sigma^2(Fo^2) + ( 0.0993 * P )^2 + 0.25 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3
N value esd shift/esd parameter
1 0.57939 0.00251 0.000 OSF
Mean shift/esd = 0.000 Maximum = 0.000 for tors H1A
Max. shift = 0.000 A for H1B Max. dU = 0.000 for C10
Least-squares cycle 20 Maximum vector length = 623 Memory required = 56 / 3452 / 329620
wR2 = 0.137032 before cycle 20 for 2488 data and 221 / 221 parameters
GooF = S = 1.088; Restrained GooF = 1.088 for 1 restraints
Weight = 1 / [ sigma^2(Fo^2) + ( 0.0993 * P )^2 + 0.25 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3
N value esd shift/esd parameter
1 0.57939 0.00251 0.000 OSF
Mean shift/esd = 0.000 Maximum = 0.000 for tors H1A
Max. shift = 0.000 A for H1B Max. dU = 0.000 for C10
Largest correlation matrix elements
0.608 U11 I1 / OSF 0.591 U22 I1 / OSF 0.584 U33 I1 / OSF
Idealized hydrogen atom generation before cycle 21
Name x y z AFIX d(X-H) shift Bonded to Conformation determined by
H1 0.1772 0.8232 0.4938 43 0.880 0.000 N1 C2 C1
H5 0.6596 0.6318 0.2838 13 1.000 0.000 C5 O4 C4 C6
H4A 0.1986 0.6312 0.2615 23 0.990 0.000 C4 C5 C3
H4B 0.3553 0.7407 0.2682 23 0.990 0.000 C4 C5 C3
H9A 0.7373 0.4747 0.7350 137 0.980 0.000 C9 C8 H9A
H9B 0.6877 0.5379 0.8384 137 0.980 0.000 C9 C8 H9A
H9C 0.7727 0.6093 0.7467 137 0.980 0.000 C9 C8 H9A
H11A 0.4522 0.7354 0.7510 137 0.980 0.000 C11 C8 H11A
H11B 0.3449 0.6588 0.8327 137 0.980 0.000 C11 C8 H11A
H11C 0.2156 0.6844 0.7218 137 0.980 0.000 C11 C8 H11A
H16 0.8836 0.4934 0.2389 43 0.950 0.000 C16 C17 C15
H10A 0.1736 0.4686 0.6845 137 0.980 0.000 C10 C8 H10A
H10B 0.2792 0.4561 0.8019 137 0.980 0.000 C10 C8 H10A
H10C 0.3833 0.3912 0.7118 137 0.980 0.000 C10 C8 H10A
H12 0.4069 0.4402 0.0056 43 0.950 0.000 C12 C13 C17
H6A 0.4277 0.4317 0.3281 23 0.990 0.000 C6 N2 C5
H6B 0.6722 0.4646 0.3711 23 0.990 0.000 C6 N2 C5
H13 0.6221 0.3115 -0.0685 43 0.950 0.000 C13 C12 C14
H1A -0.2396 0.7904 0.4683 137 0.980 0.000 C1 N1 H1A
H1B -0.1201 0.8712 0.5559 137 0.980 0.000 C1 N1 H1A
H1C -0.1519 0.7387 0.5789 137 0.980 0.000 C1 N1 H1A
H15 1.1062 0.3686 0.1612 43 0.950 0.000 C15 C16 C14
H3 0.4400 0.7251 0.4436 13 1.000 0.000 C3 N2 C4 C2
neal054_d.res in P2(1)
ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq
I1 1.07196 0.20812 -0.02950 1.00000 0.04176 0.03809 0.02669 -0.00942 0.00154 0.00789 0.03571
0.00102 0.00009 0.00005 0.00004 0.00000 0.00046 0.00047 0.00040 0.00034 0.00026 0.00040 0.00030
O3 0.59812 0.42744 0.56120 1.00000 0.02070 0.01431 0.02327 -0.00211 0.00588 0.00671 0.01917
0.01300 0.00115 0.00059 0.00053 0.00000 0.00375 0.00362 0.00377 0.00285 0.00279 0.00294 0.00150
N1 0.07755 0.76993 0.48961 1.00000 0.01987 0.01365 0.02591 -0.00586 0.00580 -0.00092 0.01956
0.01746 0.00135 0.00087 0.00077 0.00000 0.00546 0.00512 0.00480 0.00388 0.00382 0.00324 0.00216
H1 0.17724 0.82319 0.49375 1.00000 0.02347
0.00000 0.00000
O1 -0.00697 0.58851 0.43809 1.00000 0.01902 0.02164 0.04281 -0.00757 0.00253 -0.00170 0.02791
0.01378 0.00115 0.00064 0.00062 0.00000 0.00359 0.00399 0.00458 0.00341 0.00340 0.00318 0.00169
O2 0.44227 0.59315 0.60556 1.00000 0.02683 0.01394 0.01959 -0.00156 0.00375 0.00562 0.02004
0.01295 0.00111 0.00058 0.00055 0.00000 0.00375 0.00340 0.00363 0.00277 0.00286 0.00294 0.00149
O4 0.47989 0.55059 0.16913 1.00000 0.03164 0.03541 0.01580 -0.00422 0.00287 0.00112 0.02761
0.01380 0.00128 0.00067 0.00058 0.00000 0.00423 0.00459 0.00365 0.00313 0.00301 0.00346 0.00175
C5 0.52188 0.58775 0.27369 1.00000 0.02899 0.01857 0.01372 0.00057 0.00520 -0.00835 0.02021
0.01794 0.00167 0.00086 0.00073 0.00000 0.00559 0.00497 0.00494 0.00384 0.00398 0.00424 0.00209
H5 0.65964 0.63179 0.28382 1.00000 0.02425
0.00000 0.00000
C4 0.33709 0.66248 0.29423 1.00000 0.02192 0.02418 0.02134 -0.00059 -0.00289 0.00111 0.02291
0.01868 0.00164 0.00093 0.00081 0.00000 0.00511 0.00499 0.00534 0.00391 0.00405 0.00413 0.00219
H4A 0.19857 0.63120 0.26152 1.00000 0.02749
0.00000 0.00000
H4B 0.35528 0.74066 0.26817 1.00000 0.02749
0.00000 0.00000
C8 0.45372 0.56479 0.71648 1.00000 0.03464 0.02671 0.01434 -0.00684 0.00634 -0.00154 0.02496
0.01898 0.00184 0.00089 0.00077 0.00000 0.00608 0.00581 0.00504 0.00400 0.00428 0.00463 0.00233
C9 0.68293 0.54493 0.76324 1.00000 0.04117 0.03005 0.02599 -0.00302 -0.00129 -0.00120 0.03282
0.02178 0.00208 0.00105 0.00094 0.00000 0.00699 0.00660 0.00597 0.00479 0.00507 0.00540 0.00272
H9A 0.73731 0.47471 0.73499 1.00000 0.04923
0.00000 0.00000
H9B 0.68774 0.53788 0.83838 1.00000 0.04923
0.00000 0.00000
H9C 0.77267 0.60928 0.74673 1.00000 0.04923
0.00000 0.00000
C11 0.35823 0.67004 0.75923 1.00000 0.06491 0.03611 0.03382 -0.00971 0.01445 0.01220 0.04426
0.02632 0.00252 0.00108 0.00101 0.00000 0.00885 0.00749 0.00699 0.00496 0.00627 0.00591 0.00333
H11A 0.45220 0.73541 0.75103 1.00000 0.06639
0.00000 0.00000
H11B 0.34487 0.65876 0.83269 1.00000 0.06639
0.00000 0.00000
H11C 0.21556 0.68438 0.72175 1.00000 0.06639
0.00000 0.00000
N2 0.44911 0.55151 0.44105 1.00000 0.01624 0.01825 0.01594 -0.00285 0.00621 0.00246 0.01647
0.01535 0.00135 0.00069 0.00064 0.00000 0.00432 0.00451 0.00411 0.00322 0.00322 0.00353 0.00178
C7 0.50458 0.51720 0.53916 1.00000 0.00814 0.01084 0.02445 -0.00855 0.00383 -0.00467 0.01432
0.01612 0.00152 0.00080 0.00073 0.00000 0.00425 0.00473 0.00555 0.00395 0.00352 0.00394 0.00199
C16 0.83071 0.45691 0.17593 1.00000 0.02618 0.02791 0.02274 -0.00722 0.00537 -0.00735 0.02541
0.01970 0.00182 0.00094 0.00086 0.00000 0.00564 0.00613 0.00551 0.00426 0.00444 0.00458 0.00237
H16 0.88363 0.49340 0.23887 1.00000 0.03049
0.00000 0.00000
C10 0.30928 0.46070 0.72988 1.00000 0.03148 0.04035 0.02529 0.00414 0.01532 0.00448 0.03142
0.02421 0.00204 0.00109 0.00092 0.00000 0.00609 0.00723 0.00587 0.00503 0.00488 0.00544 0.00269
H10A 0.17360 0.46862 0.68451 1.00000 0.04714
0.00000 0.00000
H10B 0.27917 0.45608 0.80186 1.00000 0.04714
0.00000 0.00000
H10C 0.38326 0.39123 0.71180 1.00000 0.04714
0.00000 0.00000
C2 0.11983 0.66949 0.44973 1.00000 0.01256 0.01051 0.02829 0.00374 -0.00011 -0.00552 0.01732
0.01778 0.00170 0.00083 0.00087 0.00000 0.00453 0.00506 0.00517 0.00389 0.00436 0.00364 0.00208
C12 0.54802 0.42431 0.03778 1.00000 0.04105 0.03305 0.01680 0.00366 -0.00022 -0.00369 0.03059
0.02098 0.00205 0.00100 0.00084 0.00000 0.00696 0.00594 0.00536 0.00462 0.00453 0.00535 0.00251
H12 0.40689 0.44016 0.00558 1.00000 0.03671
0.00000 0.00000
C14 0.88235 0.33053 0.03814 1.00000 0.02370 0.02911 0.03129 -0.00163 0.01111 0.00647 0.02741
0.02107 0.00180 0.00105 0.00085 0.00000 0.00545 0.00646 0.00659 0.00451 0.00464 0.00484 0.00250
C6 0.52482 0.49490 0.35317 1.00000 0.02334 0.01541 0.01852 -0.00343 0.01015 0.00242 0.01848
0.01874 0.00171 0.00084 0.00077 0.00000 0.00524 0.00520 0.00515 0.00379 0.00414 0.00415 0.00213
H6A 0.42767 0.43167 0.32814 1.00000 0.02218
0.00000 0.00000
H6B 0.67222 0.46457 0.37109 1.00000 0.02218
0.00000 0.00000
C13 0.67563 0.34995 -0.00662 1.00000 0.03525 0.03397 0.01463 -0.00776 0.00644 -0.00328 0.02767
0.01997 0.00184 0.00099 0.00079 0.00000 0.00628 0.00621 0.00514 0.00441 0.00435 0.00513 0.00241
H13 0.62212 0.31147 -0.06846 1.00000 0.03321
0.00000 0.00000
C1 -0.12442 0.79450 0.52604 1.00000 0.01975 0.01738 0.06123 0.00007 0.01361 0.00085 0.03208
0.02346 0.00192 0.00103 0.00105 0.00000 0.00557 0.00561 0.00885 0.00493 0.00515 0.00471 0.00281
H1A -0.23964 0.79044 0.46831 1.00000 0.04813
0.00000 0.00000
H1B -0.12014 0.87116 0.55593 1.00000 0.04813
0.00000 0.00000
H1C -0.15194 0.73872 0.57886 1.00000 0.04813
0.00000 0.00000
C15 0.96343 0.38314 0.13046 1.00000 0.02954 0.02633 0.02203 0.00010 0.00362 -0.01002 0.02592
0.01899 0.00180 0.00091 0.00082 0.00000 0.00582 0.00568 0.00540 0.00412 0.00437 0.00468 0.00232
H15 1.10618 0.36862 0.16124 1.00000 0.03110
0.00000 0.00000
C3 0.34695 0.66144 0.41329 1.00000 0.01426 0.01129 0.02655 -0.00253 0.00026 0.00124 0.01754
0.01743 0.00154 0.00082 0.00078 0.00000 0.00463 0.00429 0.00566 0.00374 0.00393 0.00377 0.00204
H3 0.44001 0.72512 0.44364 1.00000 0.02104
0.00000 0.00000
C17 0.62559 0.47867 0.13271 1.00000 0.02945 0.02366 0.01567 -0.00096 0.00534 -0.00238 0.02271
0.01909 0.00171 0.00091 0.00079 0.00000 0.00560 0.00518 0.00476 0.00404 0.00425 0.00464 0.00215
Final Structure Factor Calculation for neal054_d.res in P2(1)
Total number of l.s. parameters = 221 Maximum vector length = 623 Memory required = 56 / 3231 / 29281
wR2 = 0.137032 before cycle 21 for 2488 data and 0 / 221 parameters
GooF = S = 1.088; Restrained GooF = 1.088 for 1 restraints
Weight = 1 / [ sigma^2(Fo^2) + ( 0.0993 * P )^2 + 0.25 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3
wR2 = 0.137032, GooF = S = 1.08815, Restrained GooF = 1.08791 for all data
R1 = 0.047781 for 2418 Fo > 4sig(Fo) and 0.048712 for all 2488 data
Flack x = -0.015(13) by classical fit to all intensities
-0.034(13) from 869 selected quotients (Parsons' method)
** Classical Flack determination preferred because s.u. lower **
Occupancy sum of asymmetric unit = 24.00 for non-hydrogen and 23.00 for H and D atoms
Principal mean square atomic displacements U
0.0517 0.0345 0.0209 I1
0.0258 0.0230 0.0087 O3
0.0290 0.0185 0.0112 N1
0.0454 0.0207 0.0176 O1
0.0289 0.0200 0.0112 O2
0.0367 0.0313 0.0148 O4
0.0337 0.0158 0.0112 C5
0.0282 0.0238 0.0167 C4
0.0356 0.0287 0.0106 C8
0.0435 0.0315 0.0234 C9
0.0696 0.0445 0.0187 C11
0.0202 0.0198 0.0094 N2
0.0289 0.0100 0.0041 C7
0.0372 0.0219 0.0172 C16
0.0457 0.0342 0.0144 C10
0.0304 0.0159 0.0057 C2
0.0440 0.0318 0.0159 C12
0.0361 0.0315 0.0146 C14
0.0282 0.0184 0.0088 C6
0.0397 0.0320 0.0113 C13
0.0622 0.0179 0.0161 C1
0.0381 0.0221 0.0175 C15
0.0277 0.0143 0.0106 C3
0.0306 0.0228 0.0148 C17
0 atoms may be split and 0 atoms NPD
Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group
Fc/Fc(max) 0.000 0.053 0.081 0.106 0.128 0.153 0.180 0.211 0.255 0.319 1.000
Number in group 249. 253. 244. 250. 254. 248. 246. 246. 250. 248.
GooF 0.957 1.029 1.207 1.105 1.081 1.012 1.202 1.275 0.891 1.073
K 1.083 1.027 1.032 1.020 1.020 1.023 1.018 1.001 1.010 1.012
Resolution(A) 0.86 0.91 0.96 1.01 1.08 1.15 1.24 1.37 1.56 1.98 inf
Number in group 252. 249. 251. 253. 240. 252. 245. 252. 244. 250.
GooF 1.051 1.081 1.038 1.189 1.144 1.097 1.110 0.903 1.077 1.169
K 1.006 1.014 1.034 1.017 1.012 1.008 1.017 1.006 1.015 1.011
R1 0.061 0.056 0.054 0.058 0.057 0.053 0.049 0.037 0.042 0.043
Recommended weighting scheme: WGHT 0.0993 0.2502
Most Disagreeable Reflections (* if suppressed or used for Rfree).
Error/esd is calculated as sqrt(wD^2/) where w is given by the weight
formula, D = Fo^2-Fc^2 and <> refers to the average over all reflections.
h k l Fo^2 Fc^2 Error/esd Fc/Fc(max) Resolution(A)
-3 -6 9 604.36 1562.94 6.94 0.245 1.05
-3 -4 9 1618.59 3207.78 5.35 0.352 1.15
-4 -4 9 702.66 1387.75 5.21 0.231 1.05
-3 -2 8 1556.33 3003.26 5.17 0.340 1.32
-3 -10 8 531.08 1040.01 5.11 0.200 0.89
-4 -6 9 325.27 604.99 4.54 0.153 0.97
0 0 1 686.28 1205.15 4.49 0.215 12.95
-4 -7 9 143.88 282.23 4.40 0.104 0.93
-4 -2 9 713.09 1250.80 4.37 0.220 1.10
-2 -4 8 477.76 846.09 4.32 0.181 1.34
-4 -5 9 100.98 192.67 3.77 0.086 1.01
1 -3 5 125.11 220.41 3.68 0.092 1.98
-4 -10 7 230.24 379.84 3.67 0.121 0.86
-2 -8 9 658.58 1052.56 3.61 0.201 1.00
-2 -6 9 1296.30 2036.15 3.59 0.280 1.12
-2 -7 9 201.64 346.10 3.59 0.115 1.06
0 2 7 745.53 463.77 3.54 0.134 1.76
-4 -8 8 268.97 434.83 3.47 0.129 0.93
5 -3 7 699.09 1093.36 3.47 0.205 0.95
2 0 6 2666.45 4077.78 3.47 0.396 1.68
-2 -9 8 193.30 325.05 3.44 0.112 0.99
4 -2 7 1066.33 1633.24 3.37 0.251 1.11
4 -3 7 235.90 386.90 3.35 0.122 1.08
3 -4 7 1839.59 2770.31 3.30 0.327 1.19
2 -4 0 80.13 131.61 3.18 0.071 2.13
5 -1 7 413.74 629.49 3.16 0.156 0.98
4 -5 7 297.86 467.41 3.15 0.134 1.02
4 0 7 771.15 1151.60 3.15 0.211 1.13
-2 -7 8 957.63 1411.71 3.06 0.233 1.12
-2 -6 8 912.05 1340.99 3.04 0.227 1.20
4 2 5 345.52 521.89 3.04 0.142 1.24
-1 -9 8 1123.82 1643.19 3.02 0.252 1.01
2 -6 8 709.81 1046.01 3.01 0.201 1.12
2 1 6 201.34 305.99 2.99 0.109 1.66
-2 -10 8 118.56 195.27 2.95 0.087 0.93
-3 -8 8 694.03 1013.24 2.94 0.198 1.00
-2 0 1 28.60 58.44 2.94 0.047 3.10
-3 0 3 49.45 13.20 2.87 0.023 1.96
5 1 3 943.93 1356.72 2.87 0.229 1.15
3 3 5 1150.33 1642.46 2.86 0.252 1.43
2 2 6 2547.29 3608.67 2.86 0.373 1.62
4 -1 7 181.98 282.52 2.84 0.104 1.12
3 -6 7 754.77 1085.73 2.82 0.205 1.09
-3 -2 1 265.09 164.74 2.82 0.080 1.96
-2 -5 8 472.10 678.47 2.75 0.162 1.27
0 1 2 788.13 1104.41 2.74 0.206 5.67
4 8 5 276.87 396.76 2.70 0.124 0.96
2 -7 8 142.99 224.05 2.67 0.093 1.06
-3 -11 7 242.16 348.92 2.65 0.116 0.86
2 5 6 406.59 576.38 2.63 0.149 1.37
Bond lengths and angles
I1 - Distance Angles
C14 2.1199 (0.0110)
I1
O3 - Distance Angles
C7 1.2230 (0.0123)
O3
N1 - Distance Angles
C2 1.3279 (0.0131)
C1 1.4297 (0.0139) 122.23 (0.99)
H1 0.8800 118.88 118.88
N1 C2 C1
O1 - Distance Angles
C2 1.2359 (0.0127)
O1
O2 - Distance Angles
C7 1.3326 (0.0116)
C8 1.4773 (0.0122) 120.05 (0.76)
O2 C7
O4 - Distance Angles
C17 1.3674 (0.0133)
C5 1.4260 (0.0124) 117.74 (0.83)
O4 C17
C5 - Distance Angles
O4 1.4260 (0.0124)
C4 1.4997 (0.0152) 106.89 (0.83)
C6 1.5027 (0.0135) 115.03 (0.81) 104.40 (0.81)
H5 1.0000 110.09 110.09 110.09
C5 O4 C4 C6
C4 - Distance Angles
C5 1.4997 (0.0152)
C3 1.5462 (0.0144) 103.52 (0.77)
H4A 0.9900 111.06 111.06
H4B 0.9900 111.06 111.06 109.03
C4 C5 C3 H4A
C8 - Distance Angles
O2 1.4773 (0.0122)
C11 1.5074 (0.0155) 101.61 (0.86)
C9 1.5081 (0.0167) 111.41 (0.88) 112.09 (0.98)
C10 1.5417 (0.0164) 109.14 (0.85) 110.20 (1.00) 111.90 (0.98)
C8 O2 C11 C9
C9 - Distance Angles
C8 1.5081 (0.0166)
H9A 0.9800 109.47
H9B 0.9800 109.47 109.47
H9C 0.9800 109.47 109.47 109.47
C9 C8 H9A H9B
C11 - Distance Angles
C8 1.5074 (0.0155)
H11A 0.9800 109.47
H11B 0.9800 109.47 109.47
H11C 0.9800 109.47 109.47 109.47
C11 C8 H11A H11B
N2 - Distance Angles
C7 1.3469 (0.0133)
C6 1.4511 (0.0119) 122.76 (0.80)
C3 1.4665 (0.0125) 123.63 (0.81) 112.42 (0.79)
N2 C7 C6
C7 - Distance Angles
O3 1.2230 (0.0123)
O2 1.3326 (0.0116) 126.31 (0.91)
N2 1.3469 (0.0133) 122.93 (0.83) 110.75 (0.81)
C7 O3 O2
C16 - Distance Angles
C17 1.3630 (0.0159)
C15 1.3804 (0.0165) 121.59 (1.03)
H16 0.9500 119.20 119.20
C16 C17 C15
C10 - Distance Angles
C8 1.5417 (0.0164)
H10A 0.9800 109.47
H10B 0.9800 109.47 109.47
H10C 0.9800 109.47 109.47 109.47
C10 C8 H10A H10B
C2 - Distance Angles
O1 1.2359 (0.0127)
N1 1.3279 (0.0131) 125.25 (1.08)
C3 1.5522 (0.0148) 120.81 (0.98) 113.90 (0.84)
C2 O1 N1
C12 - Distance Angles
C13 1.3573 (0.0173)
C17 1.4260 (0.0156) 120.07 (1.10)
H12 0.9500 119.97 119.97
C12 C13 C17
C14 - Distance Angles
C13 1.3733 (0.0156)
C15 1.3942 (0.0154) 121.46 (1.01)
I1 2.1199 (0.0110) 118.69 (0.82) 119.68 (0.81)
C14 C13 C15
C6 - Distance Angles
N2 1.4511 (0.0119)
C5 1.5027 (0.0136) 103.49 (0.77)
H6A 0.9900 111.06 111.06
H6B 0.9900 111.06 111.06 109.04
C6 N2 C5 H6A
C13 - Distance Angles
C12 1.3573 (0.0173)
C14 1.3733 (0.0156) 119.77 (1.04)
H13 0.9500 120.11 120.11
C13 C12 C14
C1 - Distance Angles
N1 1.4297 (0.0139)
H1A 0.9800 109.47
H1B 0.9800 109.47 109.47
H1C 0.9800 109.47 109.47 109.47
C1 N1 H1A H1B
C15 - Distance Angles
C16 1.3804 (0.0164)
C14 1.3942 (0.0154) 118.21 (1.06)
H15 0.9500 120.89 120.89
C15 C16 C14
C3 - Distance Angles
N2 1.4665 (0.0125)
C4 1.5462 (0.0144) 102.68 (0.78)
C2 1.5522 (0.0148) 111.45 (0.79) 112.13 (0.82)
H3 1.0000 110.12 110.12 110.12
C3 N2 C4 C2
C17 - Distance Angles
C16 1.3630 (0.0159)
O4 1.3674 (0.0133) 127.23 (0.96)
C12 1.4260 (0.0156) 118.85 (1.01) 113.90 (0.98)
C17 C16 O4
Selected torsion angles
-178.68 ( 0.84) C17 - O4 - C5 - C4
-63.30 ( 1.17) C17 - O4 - C5 - C6
159.33 ( 0.77) O4 - C5 - C4 - C3
37.02 ( 1.01) C6 - C5 - C4 - C3
-177.00 ( 0.92) C7 - O2 - C8 - C11
63.46 ( 1.18) C7 - O2 - C8 - C9
-60.61 ( 1.15) C7 - O2 - C8 - C10
-9.63 ( 1.44) C8 - O2 - C7 - O3
169.89 ( 0.86) C8 - O2 - C7 - N2
-10.21 ( 1.45) C6 - N2 - C7 - O3
-176.74 ( 0.88) C3 - N2 - C7 - O3
170.26 ( 0.87) C6 - N2 - C7 - O2
3.73 ( 1.23) C3 - N2 - C7 - O2
1.22 ( 1.79) C1 - N1 - C2 - O1
179.04 ( 1.02) C1 - N1 - C2 - C3
-152.67 ( 0.89) C7 - N2 - C6 - C5
15.22 ( 1.05) C3 - N2 - C6 - C5
-149.05 ( 0.84) O4 - C5 - C6 - N2
-32.25 ( 1.00) C4 - C5 - C6 - N2
-2.44 ( 1.70) C17 - C12 - C13 - C14
1.89 ( 1.80) C15 - C14 - C13 - C12
177.18 ( 0.87) I1 - C14 - C13 - C12
-0.03 ( 1.65) C17 - C16 - C15 - C14
-0.64 ( 1.70) C13 - C14 - C15 - C16
-175.87 ( 0.82) I1 - C14 - C15 - C16
175.15 ( 0.88) C7 - N2 - C3 - C4
7.39 ( 1.01) C6 - N2 - C3 - C4
-64.63 ( 1.19) C7 - N2 - C3 - C2
127.60 ( 0.89) C6 - N2 - C3 - C2
-27.07 ( 0.97) C5 - C4 - C3 - N2
-146.82 ( 0.83) C5 - C4 - C3 - C2
-43.52 ( 1.35) O1 - C2 - C3 - N2
138.56 ( 0.91) N1 - C2 - C3 - N2
70.96 ( 1.20) O1 - C2 - C3 - C4
-106.96 ( 1.06) N1 - C2 - C3 - C4
-179.10 ( 1.00) C15 - C16 - C17 - O4
-0.53 ( 1.64) C15 - C16 - C17 - C12
-15.78 ( 1.51) C5 - O4 - C17 - C16
165.59 ( 0.89) C5 - O4 - C17 - C12
1.78 ( 1.61) C13 - C12 - C17 - C16
-179.47 ( 1.01) C13 - C12 - C17 - O4
FMAP and GRID set by program
FMAP 2 1 16
GRID -3.846 -2 -2 3.846 2 2
R1 = 0.043660 for 1552 unique reflections after merging for Fourier
Electron density synthesis with coefficients Fo-Fc
Highest peak 1.75 at 0.1113 0.2071 0.0477 [ 1.01 A from I1 ]
Deepest hole -1.31 at 0.0117 0.7092 0.1720 [ 1.80 A from H4A ]
Fourier peaks appended to .res file
x y z sof U Peak Distances to nearest atoms (including eq.)
Q1 1 1.1113 0.2071 0.0477 1.00000 0.05 1.75 1.01 I1 2.03 C14 2.41 H15 2.55 C15
Q2 1 1.0332 0.2080 -0.1065 1.00000 0.05 1.64 1.00 I1 2.51 H4A 2.63 C14 2.94 H13
Q3 1 1.2263 0.2096 -0.0335 1.00000 0.05 0.86 0.97 I1 2.83 C14 2.83 H13 2.95 H12
Q4 1 0.8687 0.2125 -0.0361 1.00000 0.05 0.72 1.26 I1 1.69 C14 1.94 H13 2.08 C13
Q5 1 1.0001 0.2062 0.1060 1.00000 0.05 0.62 1.82 C14 1.87 I1 2.12 H15 2.12 C15
Shortest distances between peaks (including symmetry equivalents)
1 5 1.09 1 3 1.35 2 3 1.45 2 4 1.46 1 4 1.76 4 5 1.94 1 2 2.01
3 4 2.23 3 5 2.43 2 5 2.80
Time profile in seconds
-----------------------
0.05: Read and process instructions
0.00: Fit rigid groups
0.00: Interpret restraints etc.
0.00: Generate connectivity array
0.00: Analyse DFIX and DANG restraints
0.00: Analyse SAME, SADI and NCSY restraints
0.00: Generate CHIV restraints
0.00: Check if bonds in residues restrained
0.00: Generate DELU and RIGU restraints
0.00: Generate SIMU restraints
0.00: Generate ISOR restraints
0.00: Analyse electron density
0.00: Analyse other restraints etc.
0.04: Read intensity data, sort/merge etc.
0.00: Set up constraints
0.02: OSF, H-atoms from difference map
0.22: Set up l.s. refinement
0.00: Generate idealized H-atoms
0.18: Structure factors and derivatives
0.13: Sum l.s. matrices
0.00: Generate and apply antibumping restraints
0.00: Apply other restraints
0.07: Solve l.s. equations
0.00: Generate HTAB table
0.02: Other dependent quantities, CIF, tables
0.00: Analysis of variance
0.03: Merge reflections for Fourier and .fcf
0.00: Fourier summations
0.00: Peaksearch
0.00: Analyse peaklist
** WARNING: These times are only approximate for multiple threads.
To get better estimates run with -t1 **
Please cite: G.M. Sheldrick (2015) "Crystal structure refinement with
SHELXL", Acta Cryst., C71, 3-8 (Open Access) if SHELXL proves useful.
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+ neal054_d finished at 16:35:02 Total elapsed time: 0.76 secs +
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