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3a.ins @ 2349

Last change on this file since 2349 was 2349, checked in by vondreele, 7 years ago
add data directories with stuff needed to do tutorials
File size: 5.8 KB

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1	TITL Cs(C5Me5).py in P6(1)
2	CELL 0.71073 11.370 11.370 20.496 90.00 90.00 120.00
3	ZERR 6.00 0.002 0.002 0.004 0.00 0.00 0.00
4	LATT -1
5	SYMM -Y, X-Y, .3333333+Z
6	SYMM -X+Y, -X, .6666667+Z
7	SYMM -X, -Y, .5+Z
8	SYMM Y, -X+Y, .8333333+Z
9	SYMM X-Y, X, .16666667+Z
10	SFAC C H N CS
11	UNIT 90 120 6 6
12
13	TWIN 0 1 0 1 0 0 0 0 -1
14
15	L.S. 10
16	ACTA
17
18	EQIV $1 x-y+1, x+1, z-1/6
19	EQIV $2 x-y+1, x, z-1/6
20
21	MPLA 10 C1 > C5 C11 > C15 CS1 CS1_$1
22	MPLA 5 C1 > C5 C11 > C15 CS1 CS1_$1
23	MPLA 6 N1 > C25 CS1 CS1_$2
24	FREE CS1 C12
25	rem WGHT 0.030200
26	WGHT 0.0374 0.6277
27	EXTI 0.001994
28	BASF 0.34068
29	FVAR 0.26134 0.08883
30	CS1 4 0.588169 0.058435 0.500000 11.00000 0.03662 0.04343 =
31	0.04873 0.02143 0.01443 0.02413
32	C1 1 0.613046 -0.202420 0.543776 11.00000 0.04642 0.03160 =
33	0.03117 0.00548 0.00246 0.02466
34	C2 1 0.673213 -0.111311 0.597218 11.00000 0.02826 0.03259 =
35	0.03640 0.01352 -0.00113 0.01376
36	C3 1 0.567540 -0.113554 0.634184 11.00000 0.04291 0.03374 =
37	0.03222 0.00926 0.00161 0.02204
38	C4 1 0.443561 -0.204977 0.604013 11.00000 0.03942 0.03151 =
39	0.03783 0.00863 0.00423 0.02123
40	C5 1 0.471880 -0.258159 0.547998 11.00000 0.03196 0.03296 =
41	0.03459 0.00745 -0.00255 0.01462
42	C11 1 0.687519 -0.229303 0.491004 11.00000 0.06000 0.06518 =
43	0.05029 0.00143 0.00877 0.03869
44	AFIX 137
45	H11A 2 0.629438 -0.266897 0.453685 11.00000 21.00000
46	H11B 2 0.713856 -0.292463 0.506523 11.00000 21.00000
47	H11C 2 0.767042 -0.145795 0.478949 11.00000 21.00000
48	AFIX 0
49	C12 1 0.821021 -0.021747 0.610547 11.00000 0.04190 0.05504 =
50	0.04698 0.01145 -0.00097 0.01952
51	AFIX 137
52	H12A 2 0.871341 -0.057685 0.589086 11.00000 21.00000
53	H12B 2 0.836855 -0.017848 0.656710 11.00000 21.00000
54	H12C 2 0.850001 0.067939 0.594426 11.00000 21.00000
55	AFIX 0
56	C13 1 0.588491 -0.035611 0.695268 11.00000 0.05515 0.05476 =
57	0.03708 0.00228 0.00704 0.03097
58	AFIX 137
59	H13A 2 0.505366 -0.038721 0.707269 11.00000 21.00000
60	H13B 2 0.658112 0.057063 0.688579 11.00000 21.00000
61	H13C 2 0.615559 -0.074709 0.729506 11.00000 21.00000
62	AFIX 0
63	C14 1 0.301278 -0.245754 0.627073 11.00000 0.03803 0.05402 =
64	0.06237 0.01204 0.01074 0.02362
65	AFIX 137
66	H14A 2 0.253107 -0.340845 0.637403 11.00000 21.00000
67	H14B 2 0.254047 -0.227901 0.593165 11.00000 21.00000
68	H14C 2 0.306721 -0.194296 0.665232 11.00000 21.00000
69	AFIX 0
70	C15 1 0.369897 -0.360877 0.501535 11.00000 0.05057 0.04001 =
71	0.05952 0.00083 -0.01110 0.01834
72	AFIX 137
73	H15A 2 0.280226 -0.381212 0.513915 11.00000 21.00000
74	H15B 2 0.375390 -0.442390 0.502967 11.00000 21.00000
75	H15C 2 0.388966 -0.324607 0.458062 11.00000 21.00000
76	AFIX 0
77	N1 3 0.427589 0.200000 0.566532 11.00000 0.04438 0.06003 =
78	0.05343 -0.00747 -0.00116 0.02812
79	C21 1 0.365127 0.112124 0.613984 11.00000 0.05454 0.06593 =
80	0.06383 0.00533 -0.01219 0.02832
81	AFIX 43
82	H21 2 0.401466 0.058419 0.626801 11.00000 -1.20000
83	AFIX 0
84	C22 1 0.253046 0.093612 0.645465 11.00000 0.07598 0.05768 =
85	0.05383 -0.00140 0.00807 0.01748
86	AFIX 43
87	H22 2 0.212996 0.029012 0.678286 11.00000 -1.20000
88	AFIX 0
89	C23 1 0.200828 0.173586 0.627172 11.00000 0.04454 0.07579 =
90	0.08362 -0.04351 0.00971 0.01189
91	AFIX 43
92	H23 2 0.122894 0.163634 0.647121 11.00000 -1.20000
93	AFIX 0
94	C24 1 0.263905 0.268426 0.579314 11.00000 0.05763 0.05111 =
95	0.09120 -0.03095 -0.03285 0.03564
96	AFIX 43
97	H24 2 0.231122 0.325067 0.566298 11.00000 -1.20000
98	AFIX 0
99	C25 1 0.376320 0.276929 0.551434 11.00000 0.06572 0.04703 =
100	0.04704 0.00330 -0.00410 0.02656
101	AFIX 43
102	H25 2 0.420030 0.342263 0.519245 11.00000 -1.20000
103	HKLF 4
104
105	REM Cs(C5Me5).py in P6(1)
106	REM R1 = 0.0218 for 1458 Fo > 4sig(Fo) and 0.0220 for all 1465 data
107	REM 162 parameters refined using 1 restraints
108
109	END
110
111	WGHT 0.0374 0.6277
112	REM Highest difference peak 0.252, deepest hole -0.362, 1-sigma level 0.053
113	Q1 1 0.6652 0.1329 0.5182 11.00000 0.05 0.25
114	Q2 1 0.5794 0.1526 0.5129 11.00000 0.05 0.20
115	Q3 1 0.4767 -0.1198 0.6027 11.00000 0.05 0.19
116	Q4 1 0.5057 -0.0427 0.5098 11.00000 0.05 0.18
117	Q5 1 0.4294 0.2559 0.5812 11.00000 0.05 0.18
118	Q6 1 0.6343 -0.3294 0.4826 11.00000 0.05 0.18
119	Q7 1 0.5507 -0.1539 0.5270 11.00000 0.05 0.16
120	Q8 1 0.4735 0.0303 0.4868 11.00000 0.05 0.15
121	Q9 1 0.1980 -0.3416 0.5954 11.00000 0.05 0.15
122	Q10 1 0.4616 0.3641 0.6460 11.00000 0.05 0.15
123	Q11 1 0.3736 -0.3524 0.7074 11.00000 0.05 0.15
124	Q12 1 0.4217 -0.1173 0.5395 11.00000 0.05 0.14
125	Q13 1 0.5285 0.3931 0.5103 11.00000 0.05 0.14
126	Q14 1 0.3399 -0.3170 0.4726 11.00000 0.05 0.14
127	Q15 1 0.6603 0.0585 0.4831 11.00000 0.05 0.14
128	Q16 1 0.4006 -0.3214 0.6573 11.00000 0.05 0.14
129	Q17 1 0.7260 -0.3385 0.5733 11.00000 0.05 0.14
130	Q18 1 0.1841 0.3236 0.5883 11.00000 0.05 0.13
131	Q19 1 0.0303 0.1681 0.6435 11.00000 0.05 0.13
132	Q20 1 0.5165 0.1966 0.5585 11.00000 0.05 0.13

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