Data as prepared for SHELXS86 for structure determination by direct methods
TITL Na2C2O4 P21/a CELL 1.5418 10.4222 5.2573 3.4832 90.0 93.099 90.0 LATT 1 SYMM 0.5-X,0.5+Y,-Z SFAC NA C O UNIT 4 4 8 TREF 200 HKLF 3 END
Results
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ +
+ SHELXS-86 - CRYSTAL STRUCTURE SOLUTION - MSDOS VERSION +
+ +
+ NAOXA0 STARTED AT 11:25 ON 12-FEB-1997 +
+ +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
TITL Na2C2O4 P21/a
CELL 1.5418 10.4222 5.2573 3.4832 90.0 93.099 90.0
LATT 1
SYMM 0.5-X,0.5+Y,-Z
SFAC NA C O
UNIT 4 4 8
V = 190.57 AT VOL = 11.9 F(000) = 132.0 MU = 3.84 MM-1
MAX SINGLE PATTERSON VECTOR = 106.0 CELL WT = 268.00 RHO = 2.335
TREF 200
HKLF 3
** WARNING - IT WOULD BE BETTER TO INPUT F-SQUARED THAN F SO
** THAT ZERO AND NEGATIVE INTENSITIES ARE TREATED CORRECTLY
325 REFLECTIONS READ, OF WHICH 0 REJECTED
MAXIMUM H, K, L AND 2-THETA = 12. 6. 4. 130.12
325 UNIQUE REFLECTIONS, OF WHICH 303 OBSERVED
R(INT) = 0.0000 R(SIGMA) = 0.0605 FRIEDEL OPPOSITES MERGED
NUMBER OF UNIQUE DATA AS A FUNCTION OF RESOLUTION IN ANGSTROMS
RESOLUTION INF 5.00 3.50 2.50 2.00 1.70 1.50 1.40 1.30 1.20 1.10 1.00 0.90 0.80
N(OBSERVED) 1. 2. 11. 11. 12. 23. 16. 12. 25. 32. 54. 61. 43.
N(MEASURED) 1. 2. 11. 11. 12. 23. 16. 14. 25. 32. 54. 66. 58.
N(THEORY) 1. 2. 11. 11. 12. 23. 16. 14. 25. 32. 54. 66. 125.
TWO-THETA 0.0 17.7 25.4 35.9 45.3 53.9 61.9 66.8 72.7 79.9 89.0 100.9 117.9 149.0
OBSERVED E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100
NUMBER 90 76 61 47 33 24 16 11 7 6
CENTRIC ACENTRIC 0KL H0L HK0 REST
MEAN ABS(E*E-1) 0.968 0.736 0.404 0.536 0.615 0.617
HIGHEST MEMORY FOR DATA REDUCTION = 504 + 438 + 1625
0.0 MINUTES CPU TIME
SUMMARY OF PARAMETERS FOR Na2C2O4 P21/a
ESEL EMIN 1.200 EMAX 5.000 DELU 0.005 RENORM 0.700 AXIS 0
OMIT S 4.00 2THETA(MAX) 180.0
TREF NP 200. NE 171 NTAN -4 TW 0.100 WN -1.100
SUBS TYPE 4 NS 105
FMAP CODE 7
PLAN NPEAKS 8 DEL1 0.500 DEL2 1.500
TIME T 999999.
90 SUBSET REFLECTIONS AND 600. UNIQUE TPR FOR FILTER
90 LARGE E-VALUES REFINED USING 600. UNIQUE TPR
90 REFLECTIONS AND 600. UNIQUE TPR FOR R(ALPHA)
0.0 MINUTES CPU TIME
5 NEGATIVE QUARTETS FOUND, 5 USED
0.0 MINUTES CPU TIME
HIGHEST MEMORY USED TO DERIVE PHASE RELATIONS = 4848 + 207 + 73
0 NQR INCLUDED IN FILTER
ONE-PHASE SEMINVARIANTS
H K L E
-2 2 2 1.591
8 2 2 1.889
4 0 0 1.702
6 4 0 1.596
-6 2 2 1.582
6 2 0 1.430
2 4 0 1.446
10 0 0 2.146
-2 0 2 1.424
2 0 2 1.531
0 0 2 1.439
-6 4 2 1.365
4 0 2 1.394
-6 0 2 1.250
126 / 64 PARALLEL REFINEMENTS, HIGHEST MEMORY = 4448 + 11340 + 11340
1440.0 MINUTES CPU TIME
STRUCTURE SOLUTION FOR Na2C2O4 P21/a
TRY FILTER RALPHA NQUAL M(ABS) CFOM SEMINVARIANTS
645929. 0.043 0.062 -0.968 0.968 0.079 +---- +--+- --+-
1484617. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
1974645. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
394929. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
1337277. 0.043 0.061 -0.995 0.983 0.072 +--+- ++-+- --+-
1749233. 0.043 0.062 -0.968 0.968 0.079 +---- +--+- --+-
2066757. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
2091073. 0.052 0.061 -0.995 0.984 0.073 +--+- ++-+- --+-
1058929. 0.052 0.061 -0.995 0.984 0.073 +--+- ++-+- --+-
167529. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
1865581. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
1971737. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
1439445. 0.045 0.071 -0.981 0.959 0.085 +---- +--+- --+-
1922937. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
406885. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
1670753. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
614613. 0.060 0.085 -0.963 0.902 0.104 +++++ +++++ -+++
1315869. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
1875637. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
2052849. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
1668861. 0.060 0.085 -0.963 0.902 0.104 +++++ +++++ -+++
1351217. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
464629. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
429361. 0.045 0.071 -0.981 0.959 0.085 +---- +--+- --+-
781133. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
1521465. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
852825. 0.043 0.062 -0.968 0.968 0.079 +---- +--+- --+-
497349. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
1129825. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
1140373. 0.043 0.062 -0.968 0.968 0.079 +---- +--+- --+-
81377. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
504681. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
1662901. 0.047 0.061 -0.995 0.983 0.072 +--+- ++-+- --+-
769277. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
802381. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
1171441. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
1914753. 0.042 0.061 -0.995 0.983 0.072* +--+- ++-+- --+-
647505. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
2086529. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
225965. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
304293. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
1073149. 0.058 0.085 -0.963 0.902 0.104 +++++ +++++ -+++
1331349. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
590373. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
1143773. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
648185. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
1144693. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
860361. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
648369. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
277593. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
231733. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
1330373. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
1770877. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
2031897. 0.048 0.061 -0.995 0.984 0.073 +--+- ++-+- --+-
2084101. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
1307401. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
621793. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
1895721. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
1680761. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
864761. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
1899625. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
982649. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
502181. 0.045 0.071 -0.981 0.959 0.085 +---- +--+- --+-
939297. 0.045 0.062 -0.968 0.968 0.079 +---- +--+- --+-
416869. 0.043 0.061 -0.995 0.983 0.072 +--+- ++-+- --+-
884401. 0.062 0.061 -0.995 0.983 0.072 +--+- ++-+- --+-
1596481. 0.046 0.061 -0.995 0.983 0.072 +--+- ++-+- --+-
CFOM RANGE FREQUENCY
0.000 - 0.020 0
0.020 - 0.040 0
0.040 - 0.060 0
0.060 - 0.080 183
0.080 - 0.100 18
0.100 - 0.120 50
0.120 - 0.140 5
0.140 - 0.160 0
0.160 - 0.180 0
0.180 - 0.200 0
0.200 - 0.220 0
0.220 - 0.240 0
0.240 - 0.260 0
0.260 - 0.280 0
0.280 - 0.300 0
0.300 - 0.320 0
0.320 - 0.340 0
0.340 - 0.360 0
0.360 - 0.380 0
0.380 - 0.400 0
0.400 - 0.420 0
0.420 - 0.440 0
0.440 - 0.460 0
0.460 - 0.480 0
0.480 - 0.500 0
0.500 - 0.520 0
0.520 - 0.540 0
0.540 - 0.560 0
0.560 - 0.580 0
0.580 - 0.600 0
0.600 - 9.999 0
256. PHASE SETS REFINED - BEST SOLUTION IS CODE 1596481. WITH CFOM = 0.0720
1440.3 MINUTES CPU TIME
TANGENT EXPANDED TO 90 OUT OF 90 E GREATER THAN 1.200
HIGHEST MEMORY USED = 471 + 514
1440.0 MINUTES CPU TIME
FMAP AND GRID SET BY PROGRAM
FMAP 7 -2 7
GRID -6.250 -2 -2 6.250 2 2
FOURIER FOR Na2C2O4 P21/a
MAXIMUM = 522.97, MINIMUM = -132.87 HIGHEST MEMORY USED = 8610 + 441 + 441
0.0 MINUTES CPU TIME
PEAK LIST OPTIMISATION
RE = 0.467 FOR 6 SURVIVING ATOMS AND 90 E-VALUES
HIGHEST MEMORY USED = 1426 + 810
0.0 MINUTES CPU TIME
FOURIER FOR Na2C2O4 P21/a
MAXIMUM = 474.06, MINIMUM = -172.75 HIGHEST MEMORY USED = 8610 + 441 + 441
0.0 MINUTES CPU TIME
MOLECULE 1 SCALE 1.000 INCHES = 2.540 CM PER ANGSTROM
3
2
7
1 3 2
6
2
5 7
1
4 8 6 2
3
8 8
4
5
3
7
2 1 6
2 6
1
7
3 5 3
4
8 4
8
5
3
4
2
5 7
1 3
2
2 6
7
1 2
6
3
7
8
4
5
ATOM PEAK X Y Z SOF HEIGHT DISTANCES AND ANGLES
1 474. 0.3574 0.0424 0.8125 1.000 2.53 0 2 3.062
0 3 2.256 21.6
0 4 1.255 82.6 61.1
0 5 2.553 163.5 166.9 111.0
0 6 1.201 19.7 32.0 88.8 145.9
0 7 1.988 101.8 121.1 151.0 71.1 105.0
0 8 2.031 127.9 109.2 57.4 58.8 119.0 129.6
7 2 3.093 99.2 80.2 29.1 97.1 111.7 123.1 62.3
17 3 2.436 78.3 94.2 128.5 98.8 88.7 30.1 152.2 109.2
19 3 2.610 93.7 109.2 141.7 69.9 77.4 67.2 98.5 160.8 87.2
25 4 2.996 53.9 68.5 117.7 110.0 36.7 86.5 114.3 145.6 87.7 40.7
28 5 1.193 125.1 103.7 44.1 67.0 124.4 130.5 20.5 42.2 140.2 118.6 131.8
34 6 3.029 75.1 57.3 36.7 109.8 69.6 172.1 52.8 64.8 151.1 105.5 85.8
45 8 2.130 152.3 170.5 122.7 22.5 147.8 50.8 78.9 100.2 76.7 73.4 113.1
2 251. 0.0685 0.0465 0.5993 1.000 2.28 0 1 3.062
0 3 1.272 40.7
0 6 1.973 11.8 44.6
2 1 3.093 81.5 114.9 85.9
6 2 1.628 158.4 119.9 164.1 106.9
15 3 2.516 169.9 145.9 169.3 88.6 26.0
25 4 2.746 61.8 89.7 51.3 83.0 137.8 118.8
26 4 2.088 72.2 100.1 79.4 17.0 110.2 97.7 91.1
27 4 3.060 134.7 98.3 129.6 143.9 39.8 55.2 112.4 150.0
30 5 2.835 117.3 82.8 112.3 161.2 56.0 72.7 104.5 164.1 17.4
31 5 2.351 95.2 119.8 102.1 19.9 88.9 74.8 102.2 23.0 128.2 145.0
32 5 2.427 79.4 108.9 69.6 76.9 121.6 100.1 19.3 89.5 106.5 104.4 93.6
42 7 1.218 86.9 59.0 96.7 101.8 72.0 93.4 147.6 86.9 82.6 81.2 88.3
43 7 1.705 157.8 147.6 146.6 97.6 42.8 25.7 96.0 111.6 50.1 64.9 90.2
46 8 1.587 94.0 125.0 85.0 72.1 107.5 84.5 35.4 87.3 101.1 103.9 85.4
47 8 2.593 122.8 87.8 131.1 111.8 35.7 59.6 164.6 104.2 53.1 60.1 92.2
48 8 2.790 105.5 80.0 97.6 160.1 73.5 84.5 84.1 175.2 33.8 20.6 158.8
3 184. 0.1597 -0.1124 0.6541 1.000 2.58 0 1 2.256
0 2 1.272 117.7
0 4 1.983 33.7 151.1
0 6 1.392 27.2 95.5 58.1
3 1 2.436 117.7 111.2 89.8 144.8
4 1 2.610 100.0 119.0 80.2 99.8 87.2
6 2 2.516 150.4 34.1 169.1 129.6 80.5 104.2
25 4 3.020 67.4 65.4 94.7 40.4 174.9 91.2 95.2
26 4 2.629 79.5 51.4 105.1 73.3 105.4 166.1 72.9 75.8
28 5 2.791 24.5 142.0 10.8 47.5 100.5 81.8 173.9 84.1 101.0
30 5 2.958 149.8 72.0 133.3 131.8 79.9 54.2 50.1 95.2 121.5 136.0
32 5 3.083 81.5 48.2 111.2 54.4 158.8 98.9 78.3 17.3 67.3 100.5 87.2
34 6 2.625 76.3 142.4 53.6 84.1 87.8 26.5 130.3 92.9 155.7 55.8 80.4
35 6 2.692 91.2 129.0 65.5 118.3 26.5 93.0 104.0 158.6 100.8 75.8 104.3
42 7 1.226 134.3 58.4 132.3 137.1 54.3 122.2 37.0 123.2 63.8 139.6 75.8
43 7 2.860 132.2 18.6 164.7 106.8 105.4 101.8 25.2 70.1 69.7 153.9 53.4
46 8 2.540 95.1 30.8 127.1 69.1 141.7 107.1 61.7 34.7 59.4 116.4 80.5
47 8 2.844 153.8 65.7 136.2 157.7 46.8 99.9 33.7 128.9 85.2 146.7 56.1
48 8 2.859 130.9 74.0 124.4 112.3 97.3 45.6 62.5 78.1 125.2 123.1 19.8
4 178. 0.3444 -0.1921 0.7556 1.000 2.95 0 1 1.255
0 3 1.983 85.2
0 6 1.718 44.3 43.4
0 8 1.720 84.6 141.7 110.1
4 1 2.996 116.8 59.1 79.1 93.5
7 2 2.088 133.9 118.8 154.0 94.3 109.3
10 2 2.746 109.5 121.8 114.3 32.3 64.3 91.1
11 2 3.060 123.3 147.2 167.6 64.5 111.7 30.0 67.6
18 3 2.629 155.5 95.4 138.3 108.6 83.7 28.4 91.1 51.8
20 3 3.020 128.1 103.1 113.8 57.2 44.0 86.8 24.9 73.4 75.8
28 5 0.921 64.4 145.5 102.4 28.1 119.4 94.8 60.4 67.3 119.1 85.2
34 6 2.157 123.0 78.6 93.7 76.4 19.4 101.1 45.5 95.6 80.9 24.7 103.8
35 6 2.597 131.0 70.6 109.9 139.3 86.6 48.3 119.4 77.7 30.9 99.2 142.0
38 7 2.361 156.9 117.1 158.8 81.0 82.2 31.0 65.3 33.6 27.8 56.1 95.5
42 7 2.951 91.4 17.9 55.7 159.5 70.3 102.9 134.6 132.6 82.8 112.1 155.7
45 8 3.000 36.7 121.3 80.8 61.3 139.5 104.2 93.3 86.9 132.5 118.1 34.1
5 174. 0.5801 0.1434 1.1160 1.000 2.14 0 1 2.553
0 7 2.681 44.6
0 8 2.296 49.2 93.6
1 1 1.193 113.0 148.6 66.8
8 2 2.835 78.4 60.3 108.1 147.3
12 2 2.351 111.1 93.1 121.4 117.8 35.0
13 2 2.427 79.9 38.6 124.6 135.2 75.6 93.6
16 3 2.791 162.6 143.6 118.1 51.7 118.9 85.5 105.1
19 3 2.958 56.0 54.6 83.6 139.4 25.2 55.2 84.3 140.3
21 3 3.083 102.4 59.0 147.1 127.2 75.6 81.1 23.0 84.9 92.8
24 4 0.921 173.4 133.4 132.9 71.5 95.2 62.3 100.4 23.7 117.4 77.5
28 5 2.359 27.7 70.2 24.9 85.2 102.0 128.7 99.8 136.0 77.2 122.5 156.2
33 6 2.117 133.6 145.0 93.2 27.9 147.0 112.1 113.0 29.0 160.4 100.0 52.4
37 6 2.540 126.0 84.9 154.5 102.4 93.2 84.1 46.8 58.8 115.2 26.5 55.6
39 7 2.615 110.5 76.3 143.1 134.0 36.2 27.8 66.6 86.6 61.4 53.5 64.0
41 7 2.909 86.5 130.3 37.5 31.3 128.7 117.2 149.1 80.9 110.7 155.6 96.2
45 8 1.005 54.3 20.1 99.0 134.9 77.2 106.2 26.1 127.8 74.5 49.0 126.4
6 156. 0.2435 0.0570 0.8449 1.000 2.03 0 1 1.201
0 2 1.973 148.5
0 3 1.392 120.8 39.9
0 4 1.718 46.9 117.4 78.5
0 7 2.576 48.2 121.3 135.5 92.0
0 8 2.817 39.1 147.0 107.6 35.0 84.7
5 1 3.029 117.2 82.1 120.3 160.4 78.3 126.2
17 3 2.692 64.8 96.2 110.6 96.9 26.8 103.9 82.0
19 3 2.625 76.0 128.3 161.8 114.1 59.9 81.0 46.4 81.8
25 4 2.157 123.8 83.2 114.9 150.2 94.8 117.0 20.3 102.1 47.8
26 4 2.597 105.3 52.2 75.8 115.7 69.6 141.6 77.0 44.0 107.8 93.8
28 5 2.117 27.7 142.5 103.5 25.1 75.9 17.0 135.5 90.5 89.2 131.3 124.9
32 5 2.540 139.6 63.6 99.1 165.8 99.3 137.2 22.6 97.0 65.4 20.6 76.7
34 6 2.842 87.1 99.3 66.7 49.2 135.0 50.7 129.8 146.2 110.5 109.5 141.5
42 7 2.438 121.7 29.8 20.0 88.7 118.9 122.1 110.8 92.5 156.9 112.8 55.8
46 8 2.421 154.9 40.8 78.4 156.6 107.0 156.8 41.9 94.4 87.7 43.6 61.3
7 144. 0.4099 0.3860 0.6412 1.000 2.84 0 1 1.988
0 5 2.681 64.3
0 6 2.576 26.8 86.8
8 2 2.774 90.0 62.6 87.8
9 2 1.218 154.1 127.8 143.7 115.9
13 2 1.705 119.9 62.6 146.5 89.4 65.2
17 3 1.226 95.6 149.6 81.9 144.2 62.7 117.3
19 3 2.597 67.9 68.1 61.0 27.1 136.0 113.7 127.6
21 3 2.860 129.7 67.5 154.3 80.3 61.4 13.8 120.4 106.5
23 4 2.361 135.7 122.0 112.3 64.1 62.0 96.3 88.4 74.9 83.0
26 4 2.951 76.1 140.4 55.6 120.9 88.2 147.1 29.8 98.8 149.2 87.1
28 5 2.909 18.2 49.7 44.9 90.8 149.0 101.8 105.1 74.7 112.0 148.9 91.2
29 5 2.615 140.3 103.7 124.2 53.4 64.0 79.0 106.0 72.5 65.2 20.5 107.6
36 6 2.438 111.3 172.4 90.7 124.5 53.5 117.8 22.9 116.7 114.8 65.5 35.6
40 7 2.476 141.8 89.1 166.1 102.0 38.7 26.5 95.2 129.1 25.3 81.1 124.2
44 8 2.695 123.6 83.1 116.8 33.7 82.2 74.9 127.2 57.3 61.9 39.1 122.4
45 8 1.771 68.7 11.2 93.4 71.9 119.2 54.3 142.5 79.3 61.3 127.0 142.7
8 144. 0.4595 -0.2220 1.1253 1.000 2.16 0 1 2.031
0 4 1.720 38.0
0 5 2.296 72.0 105.9
0 6 2.817 21.9 35.0 89.3
1 1 2.130 101.1 128.4 31.0 119.9
7 2 2.803 77.8 48.0 112.4 82.6 109.5
10 2 1.587 137.8 112.3 140.3 116.1 118.2 101.4
11 2 2.790 106.6 81.7 105.0 115.9 86.8 33.8 91.3
14 2 2.593 172.1 143.2 109.8 151.4 82.4 108.0 36.8 80.6
20 3 2.540 117.7 88.1 163.2 97.5 141.1 83.8 24.2 85.9 58.7
22 3 2.859 106.1 95.7 80.2 123.6 61.0 52.7 106.1 26.0 81.8 108.2
24 4 3.000 84.9 118.7 13.0 101.3 20.6 118.5 128.3 103.6 96.8 152.3 77.7
28 5 1.005 24.6 25.5 81.0 38.0 103.2 53.7 137.8 82.3 161.6 113.6 85.7
34 6 2.421 85.3 60.0 151.9 65.2 171.4 77.4 54.3 97.0 90.6 32.5 123.0
38 7 2.695 96.3 59.9 135.8 93.4 122.9 25.5 75.9 36.2 87.6 59.4 61.9
41 7 1.771 161.2 151.2 90.4 172.9 60.5 104.0 60.7 71.0 24.2 81.0 63.2
45 8 2.646 52.2 83.9 22.0 71.9 48.9 96.1 161.6 100.0 130.8 169.3 79.8
ATOM CODE X Y Z HEIGHT SYMMETRY TRANSFORMATION
1 1 0.6426 -0.0423 1.1875 2.34 1.0000-X 0.0000-Y 2.0000-Z
1 2 0.1426 0.5424 0.1875 3.26 0.5000-X 0.5000+Y 1.0000-Z
1 3 0.1426 -0.4576 0.1875 4.47 0.5000-X -0.5000+Y 1.0000-Z
1 4 0.1426 -0.4576 1.1875 1.20 0.5000-X -0.5000+Y 2.0000-Z
1 5 0.1426 0.5424 1.1875 0.00 0.5000-X 0.5000+Y 2.0000-Z
2 6 -0.0685 -0.0465 0.4007 2.59 0.0000-X 0.0000-Y 1.0000-Z
2 7 0.4315 -0.4535 0.4007 4.71 0.5000-X -0.5000+Y 1.0000-Z
2 8 0.4315 0.5465 1.4007 0.24 0.5000-X 0.5000+Y 2.0000-Z
2 9 0.4315 0.5465 0.4007 3.51 0.5000-X 0.5000+Y 1.0000-Z
2 10 0.4315 -0.4535 1.4007 1.45 0.5000-X -0.5000+Y 2.0000-Z
2 11 0.5685 -0.5465 0.5993 4.62 0.5000+X -0.5000-Y 0.0000+Z
2 12 0.5685 0.4535 1.5993 0.15 0.5000+X 0.5000-Y 1.0000+Z
2 13 0.5685 0.4535 0.5993 3.42 0.5000+X 0.5000-Y 0.0000+Z
2 14 0.5685 -0.5465 1.5993 1.36 0.5000+X -0.5000-Y 1.0000+Z
3 15 -0.1597 0.1124 0.3459 2.28 0.0000-X 0.0000-Y 1.0000-Z
3 16 0.8403 0.1124 1.3459 2.28 1.0000-X 0.0000-Y 2.0000-Z
3 17 0.3403 0.3876 0.3459 3.58 0.5000-X 0.5000+Y 1.0000-Z
3 18 0.3403 -0.6124 0.3459 4.78 0.5000-X -0.5000+Y 1.0000-Z
3 19 0.3403 0.3876 1.3459 0.31 0.5000-X 0.5000+Y 2.0000-Z
3 20 0.3403 -0.6124 1.3459 1.52 0.5000-X -0.5000+Y 2.0000-Z
3 21 0.6597 0.6124 0.6541 3.35 0.5000+X 0.5000-Y 0.0000+Z
3 22 0.6597 -0.3876 0.6541 4.55 0.5000+X -0.5000-Y 0.0000+Z
4 23 0.3444 0.8079 0.7556 1.75 0.0000+X 1.0000+Y 0.0000+Z
4 24 0.6556 0.1921 1.2444 1.91 1.0000-X 0.0000-Y 2.0000-Z
4 25 0.1556 0.3079 1.2444 0.14 0.5000-X 0.5000+Y 2.0000-Z
4 26 0.1556 0.3079 0.2444 3.40 0.5000-X 0.5000+Y 1.0000-Z
4 27 -0.1556 -0.3079 0.7556 1.46 -0.5000+X -0.5000-Y 0.0000+Z
5 28 0.4199 -0.1434 0.8840 2.72 1.0000-X 0.0000-Y 2.0000-Z
5 29 0.4199 0.8566 0.8840 1.52 1.0000-X 1.0000-Y 2.0000-Z
5 30 -0.0801 -0.3566 0.8840 1.35 0.5000-X -0.5000+Y 2.0000-Z
5 31 0.0801 0.3566 0.1160 3.52 -0.5000+X 0.5000-Y -1.0000+Z
5 32 0.0801 0.3566 1.1160 0.25 -0.5000+X 0.5000-Y 0.0000+Z
6 33 0.7565 -0.0570 1.1551 2.83 1.0000-X 0.0000-Y 2.0000-Z
6 34 0.2565 -0.4430 1.1551 1.66 0.5000-X -0.5000+Y 2.0000-Z
6 35 0.2565 -0.4430 0.1551 4.93 0.5000-X -0.5000+Y 1.0000-Z
6 36 0.2565 0.5570 0.1551 3.72 0.5000-X 0.5000+Y 1.0000-Z
6 37 0.7435 0.4430 0.8449 3.20 0.5000+X 0.5000-Y 0.0000+Z
7 38 0.4099 -0.6140 0.6412 4.05 0.0000+X -1.0000+Y 0.0000+Z
7 39 0.5901 0.6141 1.3588 0.82 1.0000-X 1.0000-Y 2.0000-Z
7 40 0.5901 0.6141 0.3588 4.08 1.0000-X 1.0000-Y 1.0000-Z
7 41 0.5901 -0.3859 1.3588 2.02 1.0000-X 0.0000-Y 2.0000-Z
7 42 0.0901 -0.1140 0.3588 3.32 0.5000-X -0.5000+Y 1.0000-Z
7 43 -0.0901 0.1141 0.6412 1.54 -0.5000+X 0.5000-Y 0.0000+Z
8 44 0.4595 0.7780 1.1253 0.95 0.0000+X 1.0000+Y 0.0000+Z
8 45 0.5405 0.2220 0.8747 2.71 1.0000-X 0.0000-Y 2.0000-Z
8 46 0.0405 0.2780 0.8747 1.01 0.5000-X 0.5000+Y 2.0000-Z
8 47 -0.0405 -0.2780 0.1253 3.86 -0.5000+X -0.5000-Y -1.0000+Z
8 48 -0.0405 -0.2780 1.1253 0.59 -0.5000+X -0.5000-Y 0.0000+Z
0.0 MINUTES CPU TIME
+++++++++++++++++++++++++++++++++++++++
+ FINISHED AT 11:26 ON 12-FEB-1997 +
+++++++++++++++++++++++++++++++++++++++