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2b.ins @ 2390

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1	TITL MEROHEDRAL TWIN EXAMPLE in P3(2) - Victor Young May 30, 2008
2	CELL 0.71073 12.7506 12.7506 27.6245 90.000 90.000 120.000
3	ZERR 3.00 0.0001 0.0001 0.0003 0.000 0.000 0.000
4	LATT -1
5	SYMM -Y, X-Y, 0.66667+Z
6	SYMM -X+Y, -X, 0.33333+Z
7	SFAC C H N O AL
8	UNIT 165 246 3 12 3
9	TEMP -100
10
11	L.S. 8
12	BOND $H
13	FMAP 2
14	PLAN 10
15	ACTA
16	CONF
17	LIST 4
18	HTAB
19	REM TWIN 0 1 0 1 0 0 0 0 -1
20
21	WGHT 0.0436 0.2952
22	REM BASF 0.49660
23	FVAR 0.30960
24	AL1 5 0.681102 0.834370 0.317273 11.00000 0.03145 0.02629 =
25	0.02711 0.00187 0.00139 0.01564
26	O1 4 0.778280 0.952044 0.279097 11.00000 0.04149 0.02841 =
27	0.03339 0.00656 -0.00204 0.01501
28	O2 4 0.591869 0.875493 0.350240 11.00000 0.04288 0.03928 =
29	0.03858 -0.00834 -0.00311 0.02760
30	O3 4 0.769881 0.801533 0.355619 11.00000 0.03764 0.03883 =
31	0.03375 0.00508 0.00275 0.02537
32	O4 4 0.583080 0.710530 0.282514 11.00000 0.03463 0.02681 =
33	0.03399 -0.00450 0.00193 0.01150
34	C1 1 1.037719 0.911272 0.259414 11.00000 0.14295 0.08767 =
35	0.06689 0.03176 0.03800 0.06348
36	AFIX 137
37	H1A 2 1.073985 0.993770 0.246538 11.00000 -1.50000
38	H1B 2 0.963911 0.857900 0.241239 11.00000 -1.50000
39	H1C 2 1.095442 0.882160 0.256231 11.00000 -1.50000
40	AFIX 0
41	C2 1 1.005819 1.197699 0.331260 11.00000 0.06749 0.06115 =
42	0.06535 -0.01472 -0.02197 0.03033
43	AFIX 137
44	H2A 2 1.011360 1.138157 0.310611 11.00000 -1.50000
45	H2B 2 1.030237 1.191718 0.364317 11.00000 -1.50000
46	H2C 2 1.059492 1.279319 0.318657 11.00000 -1.50000
47	AFIX 0
48	C3 1 0.509201 1.116232 0.272566 11.00000 0.08155 0.07685 =
49	0.05600 0.01655 -0.00291 0.05141
50	AFIX 137
51	H3A 2 0.591802 1.185306 0.274565 11.00000 -1.50000
52	H3B 2 0.452944 1.137540 0.287803 11.00000 -1.50000
53	H3C 2 0.486885 1.095455 0.238518 11.00000 -1.50000
54	AFIX 0
55	C4 1 0.238502 0.578710 0.313607 11.00000 0.04147 0.05483 =
56	0.11003 -0.01241 0.00078 0.02733
57	AFIX 137
58	H4A 2 0.211980 0.629177 0.330367 11.00000 -1.50000
59	H4B 2 0.176621 0.493206 0.317130 11.00000 -1.50000
60	H4C 2 0.250596 0.600126 0.279185 11.00000 -1.50000
61	AFIX 0
62	C5 1 0.754838 0.926093 0.130756 11.00000 0.08797 0.08583 =
63	0.04390 -0.01165 0.00028 0.04454
64	AFIX 137
65	H5A 2 0.719203 0.845649 0.115922 11.00000 -1.50000
66	H5B 2 0.842772 0.961195 0.133258 11.00000 -1.50000
67	H5C 2 0.736812 0.978519 0.110695 11.00000 -1.50000
68	AFIX 0
69	C6 1 0.572377 1.143854 0.425515 11.00000 0.11407 0.06297 =
70	0.05314 -0.00683 0.01291 0.06245
71	AFIX 43
72	H6A 2 0.571496 1.208161 0.442526 11.00000 -1.20000
73	AFIX 0
74	C7 1 0.375956 0.897766 0.293747 11.00000 0.06608 0.06559 =
75	0.08881 0.00331 -0.01996 0.03516
76	AFIX 137
77	H7A 2 0.371349 0.829424 0.311803 11.00000 -1.50000
78	H7B 2 0.358712 0.875896 0.259489 11.00000 -1.50000
79	H7C 2 0.316367 0.917533 0.306702 11.00000 -1.50000
80	AFIX 0
81	C8 1 0.340033 0.570011 0.389294 11.00000 0.11101 0.10788 =
82	0.06460 0.01448 0.03565 0.07834
83	AFIX 137
84	H8A 2 0.300483 0.610555 0.404573 11.00000 -1.50000
85	H8B 2 0.419272 0.598050 0.404350 11.00000 -1.50000
86	H8C 2 0.289600 0.482240 0.393590 11.00000 -1.50000
87	AFIX 0
88	C9 1 0.590381 0.849629 0.497898 11.00000 0.07629 0.08997 =
89	0.05906 0.02207 0.01179 0.05103
90	AFIX 137
91	H9A 2 0.502896 0.808657 0.492071 11.00000 -1.50000
92	H9B 2 0.612790 0.914658 0.521586 11.00000 -1.50000
93	H9C 2 0.612229 0.791206 0.510457 11.00000 -1.50000
94	AFIX 0
95	C10 1 1.118195 0.995650 0.342830 11.00000 0.04652 0.04684 =
96	0.10990 0.01292 -0.00652 0.01775
97	AFIX 137
98	H10A 2 1.159250 1.076655 0.328339 11.00000 -1.50000
99	H10B 2 1.173861 0.963659 0.343788 11.00000 -1.50000
100	H10C 2 1.092638 1.000431 0.375822 11.00000 -1.50000
101	AFIX 0
102	C11 1 0.675107 0.606113 0.458022 11.00000 0.07958 0.10266 =
103	0.06902 0.00846 0.02527 0.03930
104	AFIX 137
105	H11A 2 0.726129 0.693867 0.462168 11.00000 -1.50000
106	H11B 2 0.715413 0.565339 0.472448 11.00000 -1.50000
107	H11C 2 0.597011 0.578435 0.474036 11.00000 -1.50000
108	AFIX 0
109	C12 1 0.760374 1.137711 0.183259 11.00000 0.08549 0.06819 =
110	0.03800 0.01672 0.00368 0.05243
111	AFIX 43
112	H12A 2 0.736580 1.131012 0.150298 11.00000 -1.20000
113	AFIX 0
114	C13 1 0.869489 1.270103 0.361522 11.00000 0.07836 0.06886 =
115	0.06380 -0.02195 0.00475 0.03113
116	AFIX 137
117	H13A 2 0.786076 1.254620 0.360985 11.00000 -1.50000
118	H13B 2 0.923723 1.350187 0.347707 11.00000 -1.50000
119	H13C 2 0.893488 1.267484 0.395002 11.00000 -1.50000
120	AFIX 0
121	C14 1 1.000005 0.717148 0.333752 11.00000 0.03777 0.04713 =
122	0.06956 0.00026 0.00676 0.02361
123	AFIX 43
124	H14A 2 1.076221 0.747757 0.318180 11.00000 -1.20000
125	AFIX 0
126	C15 1 1.006541 0.911250 0.312301 11.00000 0.03703 0.04583 =
127	0.06673 0.01178 0.00869 0.02230
128	AFIX 13
129	H15A 2 0.949133 0.943059 0.314219 11.00000 -1.20000
130	AFIX 0
131	C16 1 0.537016 1.122661 0.377375 11.00000 0.09113 0.05153 =
132	0.05293 0.00774 0.02002 0.04832
133	AFIX 43
134	H16A 2 0.508936 1.170518 0.361869 11.00000 -1.20000
135	AFIX 0
136	C17 1 0.564855 0.854039 0.178854 11.00000 0.05827 0.07010 =
137	0.05213 -0.01263 -0.00478 0.02953
138	AFIX 137
139	H17A 2 0.532410 0.774533 0.163455 11.00000 -1.50000
140	H17B 2 0.541668 0.904174 0.159858 11.00000 -1.50000
141	H17C 2 0.531992 0.843865 0.211681 11.00000 -1.50000
142	AFIX 0
143	C18 1 0.651717 0.579048 0.175234 11.00000 0.07474 0.14019 =
144	0.06945 0.04042 0.02163 0.06102
145	AFIX 137
146	H18A 2 0.728078 0.629207 0.158022 11.00000 -1.50000
147	H18B 2 0.596507 0.610171 0.169177 11.00000 -1.50000
148	H18C 2 0.614693 0.495314 0.163691 11.00000 -1.50000
149	AFIX 0
150	C19 1 0.568736 0.439121 0.395911 11.00000 0.05764 0.04903 =
151	0.09681 0.02279 0.01347 0.02319
152	AFIX 137
153	H19A 2 0.556922 0.422283 0.361115 11.00000 -1.50000
154	H19B 2 0.490455 0.414363 0.411252 11.00000 -1.50000
155	H19C 2 0.604404 0.393812 0.410259 11.00000 -1.50000
156	AFIX 0
157	C20 1 0.356718 0.599812 0.335509 11.00000 0.03864 0.04396 =
158	0.05198 -0.00143 0.00830 0.02242
159	AFIX 13
160	H20A 2 0.417554 0.687853 0.332094 11.00000 -1.20000
161	AFIX 0
162	C21 1 0.608576 1.072148 0.448561 11.00000 0.09215 0.06158 =
163	0.04041 -0.00769 0.00426 0.04180
164	AFIX 43
165	H21A 2 0.630336 1.086262 0.481799 11.00000 -1.20000
166	AFIX 0
167	C22 1 0.795993 0.974007 0.458444 11.00000 0.06514 0.08085 =
168	0.05711 0.00164 -0.00297 0.03777
169	AFIX 137
170	H22A 2 0.837517 0.998844 0.427147 11.00000 -1.50000
171	H22B 2 0.820608 0.922116 0.475286 11.00000 -1.50000
172	H22C 2 0.817625 1.045956 0.478130 11.00000 -1.50000
173	AFIX 0
174	C23 1 0.759002 0.533144 0.240515 11.00000 0.05557 0.07919 =
175	0.06699 -0.00744 0.00918 0.03914
176	AFIX 137
177	H23A 2 0.839100 0.585934 0.226415 11.00000 -1.50000
178	H23B 2 0.725055 0.451474 0.227001 11.00000 -1.50000
179	H23C 2 0.766497 0.529864 0.275715 11.00000 -1.50000
180	AFIX 0
181	C24 1 0.658130 0.903489 0.450227 11.00000 0.06407 0.05069 =
182	0.03268 -0.00201 -0.00466 0.03085
183	AFIX 13
184	H24A 2 0.640432 0.833898 0.428448 11.00000 -1.20000
185	AFIX 0
186	C25 1 0.542445 1.031840 0.351720 11.00000 0.04311 0.04772 =
187	0.04358 0.00040 0.00867 0.03011
188	C26 1 0.379244 0.335408 0.282090 11.00000 0.04574 0.02771 =
189	0.09093 0.00523 0.00487 0.01384
190	AFIX 43
191	H26A 2 0.332172 0.249512 0.281766 11.00000 -1.20000
192	AFIX 0
193	C27 1 0.838600 1.257253 0.254652 11.00000 0.06693 0.03615 =
194	0.05204 0.00918 0.01321 0.02826
195	AFIX 43
196	H27A 2 0.868550 1.333104 0.270457 11.00000 -1.20000
197	AFIX 0
198	C28 1 0.502911 1.007579 0.298809 11.00000 0.04684 0.06024 =
199	0.04590 -0.00084 0.00083 0.03881
200	AFIX 13
201	H28A 2 0.559808 0.987413 0.281789 11.00000 -1.20000
202	AFIX 0
203	C29 1 0.701388 0.915048 0.181272 11.00000 0.05429 0.05708 =
204	0.03748 -0.00413 -0.00947 0.02885
205	AFIX 13
206	H29A 2 0.722621 0.862817 0.201195 11.00000 -1.20000
207	AFIX 0
208	C30 1 0.676143 0.582820 0.228800 11.00000 0.04748 0.04308 =
209	0.06538 -0.00582 0.01744 0.02125
210	AFIX 13
211	H30A 2 0.719695 0.670012 0.238582 11.00000 -1.20000
212	AFIX 0
213	C31 1 0.802319 1.246763 0.207049 11.00000 0.09930 0.05274 =
214	0.05392 0.02128 0.01505 0.05164
215	AFIX 43
216	H31A 2 0.806136 1.314132 0.190697 11.00000 -1.20000
217	AFIX 0
218	C32 1 0.614327 0.979068 0.424550 11.00000 0.05179 0.04320 =
219	0.03736 -0.00192 0.00294 0.02441
220	C33 1 0.832960 1.160914 0.280364 11.00000 0.03856 0.03392 =
221	0.03666 0.00649 0.00644 0.01633
222	C34 1 0.877600 1.173021 0.331560 11.00000 0.05028 0.03034 =
223	0.04066 0.00101 0.00102 0.00840
224	AFIX 13
225	H34A 2 0.826591 1.093374 0.347997 11.00000 -1.20000
226	AFIX 0
227	C35 1 0.487165 0.394531 0.256941 11.00000 0.05662 0.03851 =
228	0.07464 -0.00580 0.00950 0.02849
229	AFIX 43
230	H35A 2 0.513427 0.348521 0.238850 11.00000 -1.20000
231	AFIX 0
232	C36 1 0.752414 1.037494 0.206806 11.00000 0.04785 0.04493 =
233	0.03560 0.00565 0.00099 0.02743
234	C37 1 0.943176 0.785721 0.334057 11.00000 0.03357 0.04319 =
235	0.04102 0.00182 0.00390 0.01902
236	C38 1 0.654422 0.575940 0.403954 11.00000 0.04406 0.03959 =
237	0.06186 0.01841 0.00951 0.02412
238	AFIX 13
239	H38A 2 0.613579 0.619055 0.390396 11.00000 -1.20000
240	AFIX 0
241	C39 1 0.405702 0.528112 0.308688 11.00000 0.03312 0.03201 =
242	0.05167 0.00313 0.00209 0.01401
243	C40 1 0.787531 1.048492 0.255347 11.00000 0.03073 0.03072 =
244	0.03664 0.00531 0.00365 0.01521
245	C41 1 0.517594 0.587655 0.283252 11.00000 0.02539 0.03002 =
246	0.04125 -0.00435 -0.00210 0.00946
247	C42 1 0.835733 0.559132 0.377943 11.00000 0.05090 0.04100 =
248	0.07592 0.01443 0.00497 0.02955
249	AFIX 43
250	H42A 2 0.800087 0.481949 0.393073 11.00000 -1.20000
251	AFIX 0
252	C43 1 0.947260 0.604937 0.355788 11.00000 0.05151 0.05313 =
253	0.08877 0.00288 0.00497 0.03780
254	AFIX 43
255	H43A 2 0.987637 0.559335 0.355706 11.00000 -1.20000
256	AFIX 0
257	C44 1 0.340599 0.403241 0.307815 11.00000 0.03198 0.04175 =
258	0.07287 0.00715 0.01164 0.01443
259	AFIX 43
260	H44A 2 0.266845 0.362377 0.325425 11.00000 -1.20000
261	AFIX 0
262	C45 1 0.583488 0.961757 0.374977 11.00000 0.03643 0.03323 =
263	0.03419 -0.00271 0.00797 0.01841
264	C46 1 0.774174 0.624551 0.378498 11.00000 0.04141 0.03631 =
265	0.04465 0.00881 -0.00031 0.02181
266	C47 1 0.828233 0.738439 0.354966 11.00000 0.03764 0.03541 =
267	0.03384 -0.00291 -0.00526 0.02124
268	C48 1 0.558524 0.520764 0.257585 11.00000 0.03714 0.03077 =
269	0.05668 0.00113 0.00520 0.01428
270	C49 1 1.130960 1.221257 0.175890 11.00000 0.10942 0.09742 =
271	0.16240 0.02251 0.00238 0.06528
272	AFIX 23
273	H49A 2 1.151329 1.213120 0.209751 11.00000 -1.20000
274	H49B 2 1.077212 1.138996 0.162883 11.00000 -1.20000
275	AFIX 0
276	C50 1 1.243959 1.282769 0.146493 11.00000 0.09652 0.10434 =
277	0.11728 -0.01322 -0.00023 0.07001
278	AFIX 23
279	H50A 2 1.233116 1.237396 0.116070 11.00000 -1.20000
280	H50B 2 1.311869 1.284986 0.164738 11.00000 -1.20000
281	AFIX 0
282	C51 1 1.138581 1.406877 0.200963 11.00000 0.09101 0.08712 =
283	0.07879 -0.01913 0.00656 0.02392
284	AFIX 23
285	H51A 2 1.141029 1.389986 0.235798 11.00000 -1.20000
286	H51B 2 1.101090 1.458295 0.197655 11.00000 -1.20000
287	AFIX 0
288	C52 1 1.268034 1.474012 0.180492 11.00000 0.07870 0.08099 =
289	0.07685 -0.00534 -0.00399 0.03543
290	AFIX 23
291	H52A 2 1.292047 1.559324 0.173609 11.00000 -1.20000
292	H52B 2 1.325238 1.473434 0.204577 11.00000 -1.20000
293	AFIX 0
294	C53 1 1.050293 1.318214 0.124108 11.00000 0.10088 0.16012 =
295	0.07769 -0.01743 -0.01266 0.07877
296	AFIX 23
297	H53A 2 0.997746 1.354794 0.122883 11.00000 -1.20000
298	H53B 2 1.010146 1.241498 0.105580 11.00000 -1.20000
299	AFIX 0
300	C54 1 1.172073 1.404152 0.101200 11.00000 0.09313 0.09445 =
301	0.07151 0.00753 -0.00178 0.05058
302	AFIX 23
303	H54A 2 1.180685 1.485186 0.096929 11.00000 -1.20000
304	H54B 2 1.178085 1.373472 0.069000 11.00000 -1.20000
305	AFIX 0
306	C55 1 1.273061 1.412957 0.134811 11.00000 0.07296 0.08196 =
307	0.08041 -0.00913 0.00517 0.03183
308	AFIX 13
309	H55A 2 1.354197 1.459942 0.119006 11.00000 -1.20000
310	AFIX 0
311	N1 3 1.065961 1.292827 0.174780 11.00000 0.06642 0.07831 =
312	0.07189 0.00121 0.00498 0.03434
313	AFIX 13
314	H1D 2 0.990585 1.248451 0.189478 11.00000 -1.20000
315
316	HKLF 4
317
318	REM 97221a in P3(2)
319	REM R1 = 0.0433 for 7597 Fo > 4sig(Fo) and 0.0517 for all 8414 data
320	REM 567 parameters refined using 1 restraints
321
322	END
323
324	WGHT 0.0436 0.2952
325	REM Highest difference peak 0.145, deepest hole -0.130, 1-sigma level 0.030
326	Q1 1 0.6814 0.7574 0.3349 11.00000 0.05 0.15
327	Q2 1 0.6149 0.7545 0.3024 11.00000 0.05 0.14
328	Q3 1 0.3449 0.7841 0.3305 11.00000 0.05 0.12
329	Q4 1 0.5420 0.7589 0.2820 11.00000 0.05 0.12
330	Q5 1 0.6806 0.4704 0.4545 11.00000 0.05 0.12
331	Q6 1 0.4836 1.0232 0.3680 11.00000 0.05 0.12
332	Q7 1 0.5958 1.1040 0.3560 11.00000 0.05 0.11
333	Q8 1 0.5231 0.6966 0.2082 11.00000 0.05 0.11
334	Q9 1 0.8425 1.2626 0.3970 11.00000 0.05 0.11
335	Q10 1 0.8683 0.7431 0.3143 11.00000 0.05 0.11
336	Q11 1 0.9229 0.5910 0.3242 11.00000 0.05 0.11
337	Q12 1 0.5048 0.7950 0.3356 11.00000 0.05 0.11
338	Q13 1 0.4284 1.0846 0.2771 11.00000 0.05 0.11
339	Q14 1 0.8193 1.0601 0.4448 11.00000 0.05 0.11
340	Q15 1 1.3228 1.4006 0.1624 11.00000 0.05 0.11
341	Q16 1 0.7236 1.0792 0.2796 11.00000 0.05 0.11
342	Q17 1 1.1866 1.3348 0.2089 11.00000 0.05 0.11
343	Q18 1 1.1763 1.3200 0.1029 11.00000 0.05 0.10
344	Q19 1 0.5135 0.9774 0.3678 11.00000 0.05 0.10
345	Q20 1 0.5113 0.9170 0.4383 11.00000 0.05 0.10

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