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1   // ******************************************************************************
2   //
3   // Title:       Force Field X.
4   // Description: Force Field X - Software for Molecular Biophysics.
5   // Copyright:   Copyright (c) Michael J. Schnieders 2001-2026.
6   //
7   // This file is part of Force Field X.
8   //
9   // Force Field X is free software; you can redistribute it and/or modify it
10  // under the terms of the GNU General Public License version 3 as published by
11  // the Free Software Foundation.
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13  // Force Field X is distributed in the hope that it will be useful, but WITHOUT
14  // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
15  // FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
16  // details.
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18  // You should have received a copy of the GNU General Public License along with
19  // Force Field X; if not, write to the Free Software Foundation, Inc., 59 Temple
20  // Place, Suite 330, Boston, MA 02111-1307 USA
21  //
22  // Linking this library statically or dynamically with other modules is making a
23  // combined work based on this library. Thus, the terms and conditions of the
24  // GNU General Public License cover the whole combination.
25  //
26  // As a special exception, the copyright holders of this library give you
27  // permission to link this library with independent modules to produce an
28  // executable, regardless of the license terms of these independent modules, and
29  // to copy and distribute the resulting executable under terms of your choice,
30  // provided that you also meet, for each linked independent module, the terms
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32  // module which is not derived from or based on this library. If you modify this
33  // library, you may extend this exception to your version of the library, but
34  // you are not obligated to do so. If you do not wish to do so, delete this
35  // exception statement from your version.
36  //
37  // ******************************************************************************
38  package ffx.xray.scatter;
39  
40  /**
41   * Su and Coppens scattering parameters.
42   *
43   * @see <a href="http://dx.doi.org/10.1107/S0108767397004558" target="_blank"> Z. Su and P. Coppens,
44   * Acta Cryst. (1997). A53, 749-762</a>
45   * @see <a href="http://dx.doi.org/10.1107/S010876739800124X" target="_blank"> Z. Su and P. Coppens,
46   * Acta Cryst. (1998). A54, 357</a>
47   * @see <a href="http://harker.chem.buffalo.edu/group/groupindex.html" target="_blank"> The Coppens
48   * lab website (Source data)</a>
49   */
50  public class XrayParametersSuCoppens {
51  
52    /**
53     * Su and Coppens data.
54     */
55    public static final String[] atoms = {
56        "H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "Na", "Mg", "Al", "Si", "P", "S", "Cl",
57        "Ar", "K", "Ca", "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", "Ga", "Ge", "As",
58        "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In",
59        "Sn", "Sb", "Te", "I", "Xe", "Li+", "Be2+", "Cv", "O-", "F-", "Na+", "Mg2+", "Al3+", "Si0",
60        "Si4+", "Cl-", "K+", "Ca2+", "Sc3+", "Ti2+", "Ti3+", "Ti4+", "V2+", "V3+", "V5+", "Cr2+",
61        "Cr3+", "Mn2+", "Mn3+", "Mn4+", "Fe2+", "Fe3+", "Co2+", "Co3+", "Ni2+", "Ni3+", "Cu+", "Cu2+",
62        "Zn2+", "Ga3+", "Ge4+", "Br-", "Rb+", "Sr2+", "Y3+", "Zr4+", "Nb3+", "Nb5+", "Mo3+", "Mo6+",
63        "Ru3+", "Ru4+", "Rh3+", "Rh4+", "Pd2+", "Pd4+", "Ag+", "Ag2+", "Cd2+", "In3+", "Sn2+", "Sn4+",
64        "Sb3+", "Sb5+", "I-"
65    };
66  
67    /**
68     * Su and Coppens data.
69     */
70    public static final String[] atomsi = {
71        "1", "2", "3", "4", "5", "6", "7", "8", "9", "10", "11", "12", "13", "14", "15", "16", "17",
72        "18", "19", "20", "21", "22", "23", "24", "25", "26", "27", "28", "29", "30", "31", "32", "33",
73        "34", "35", "36", "37", "38", "39", "40", "41", "42", "43", "44", "45", "46", "47", "48", "49",
74        "50", "51", "52", "53", "54", "3_1", "4_2", "6_5", "8_-1", "9_-1", "11_1", "12_2", "13_3",
75        "14_0", "14_4", "17_-1", "19_1", "20_2", "21_3", "22_2", "22_3", "22_4", "23_2", "23_3",
76        "23_5", "24_2", "24_3", "25_2", "25_3", "25_4", "26_2", "26_3", "27_2", "27_3", "28_2", "28_3", "29_1",
77        "29_2", "30_2", "31_3", "32_4", "35_-1", "37_1", "38_2", "39_3", "40_4", "41_3", "41_5",
78        "42_3", "42_6", "44_3", "44_4", "45_3", "45_4", "46_2", "46_4", "47_1", "47_2", "48_2", "49_3", "50_2",
79        "50_4", "51_3", "51_5", "53_-1",
80    };
81  
82    /**
83     * Su and Coppens data.
84     */
85    public static final double[][][] ffactors = {
86        {
87            {0},
88            {0.43028, 0.28537, 0.17134, 0.09451, 0.01725, 0.00114},
89            {23.02312, 10.20138, 51.25444, 4.13511, 1.35427, 0.24269}
90        },
91        {
92            {1},
93            {0.69475, 0.62068, 0.38661, 0.15223, 0.12661, 0.01907},
94            {5.83366, 12.87682, 2.53296, 28.16171, 0.97507, 0.25308}
95        },
96        {
97            {2},
98            {0.84645, 0.81146, 0.81096, 0.26115, 0.26055, 0.00930},
99            {4.63253, 1.71862, 97.87364, 0.50620, 200.00000, 0.00010}
100       },
101       {
102           {3},
103           {1.59261, 1.12768, 0.70296, 0.53815, 0.03863, 0.00010},
104           {43.67397, 1.86275, 0.54243, 103.44910, 0.00010, 0.34975}
105       },
106       {
107           {4},
108           {2.07418, 1.20577, 1.07592, 0.52023, 0.12280, 0.00010},
109           {23.39543, 1.07672, 60.93249, 0.27132, 0.27192, 0.11361}
110       },
111       {
112           {5},
113           {2.09921, 1.80832, 1.26159, 0.56775, 0.26303, 0.00010},
114           {13.18997, 30.37956, 0.69255, 0.16381, 68.42774, 0.44083}
115       },
116       {
117           {6},
118           {2.45424, 2.15782, 1.05782, 0.57557, 0.44959, 0.30480},
119           {18.66694, 8.31271, 0.46989, 42.44646, 0.08747, 0.47126}
120       },
121       {
122           {7},
123           {2.34752, 1.83006, 1.61538, 1.52402, 0.41423, 0.26867},
124           {9.69710, 18.59876, 5.19879, 0.32408, 39.79099, 0.01150}
125       },
126       {
127           {8},
128           {2.96981, 2.04536, 1.78123, 1.52086, 0.42253, 0.26008},
129           {7.52365, 15.41441, 3.79721, 0.25209, 33.76478, 0.00488}
130       },
131       {
132           {9},
133           {3.56413, 2.72559, 1.67359, 1.58884, 0.25468, 0.19320},
134           {7.30559, 3.34491, 15.93226, 0.13859, 0.69111, 35.26368}
135       },
136       {
137           {10},
138           {4.16491, 2.38097, 1.70484, 1.59622, 0.66291, 0.48971},
139           {4.23096, 9.48502, 0.12559, 1.98358, 172.13327, 82.23091}
140       },
141       {
142           {11},
143           {3.90882, 2.62159, 1.69157, 1.52610, 1.47907, 0.77262},
144           {3.06041, 6.12146, 0.10357, 58.65022, 1.56940, 125.49980}
145       },
146       {
147           {12},
148           {4.25474, 3.58301, 2.37351, 1.72366, 0.99400, 0.07031},
149           {3.76670, 1.69151, 45.27810, 0.09238, 113.96978, 17.47922}
150       },
151       {
152           {13},
153           {4.94976, 3.25403, 2.84957, 1.66053, 1.22949, 0.05611},
154           {2.70254, 34.45314, 1.24059, 0.07201, 84.53648, 56.34208}
155       },
156       {
157           {14},
158           {6.48197, 4.31666, 1.73759, 1.35793, 1.10559, 0.00010},
159           {1.89537, 27.61455, 0.50991, 66.28296, 0.00010, 12.05652}
160       },
161       {
162           {15},
163           {6.90565, 5.24410, 1.54516, 1.42922, 0.87564, 0.00010},
164           {1.46764, 22.31576, 56.06328, 0.25588, 0.00010, 26.96892}
165       },
166       {
167           {16},
168           {7.13381, 6.26972, 1.82658, 1.62579, 0.14431, 0.00010},
169           {1.17455, 18.57626, 0.07869, 48.08203, 0.07871, 23.23894}
170       },
171       {
172           {17},
173           {7.28551, 7.24549, 1.74775, 1.72174, 0.00010, 0.00010},
174           {15.63295, 0.95562, 0.04456, 41.07550, 0.00617, 20.09628}
175       },
176       {
177           {18},
178           {8.13161, 7.43972, 1.42159, 1.12030, 0.88342, 0.00010},
179           {12.73675, 0.77443, 0.00010, 200.00000, 36.18711, 82.98380}
180       },
181       {
182           {19},
183           {8.62965, 7.38765, 1.63044, 1.37681, 0.97538, 0.00010},
184           {10.45238, 0.66036, 87.06258, 0.00010, 181.27760, 28.57890}
185       },
186       {
187           {20},
188           {9.18894, 7.36727, 1.60214, 1.33655, 0.78386, 0.72047},
189           {9.02948, 0.57364, 137.40503, 0.00010, 51.53615, 53.74395}
190       },
191       {
192           {21},
193           {9.75861, 7.35354, 1.46842, 1.40591, 1.28669, 0.72609},
194           {7.86172, 0.50107, 32.75146, 90.95131, 0.00010, 149.02872}
195       },
196       {
197           {22},
198           {10.25443, 7.34699, 1.84039, 1.72148, 1.22611, 0.61000},
199           {6.86177, 0.43939, 23.70259, 79.72053, 0.00010, 149.36488}
200       },
201       {
202           {23},
203           {10.67225, 4.62093, 3.33159, 2.72784, 1.45281, 1.19090},
204           {6.12143, 0.39293, 20.15470, 0.39293, 92.01317, 0.00010}
205       },
206       {
207           {24},
208           {10.98576, 7.35617, 2.92091, 1.65707, 1.08018, 0.99906},
209           {5.27951, 0.34199, 14.55791, 54.87900, 0.00010, 118.26511}
210       },
211       {
212           {25},
213           {11.18858, 7.37206, 3.55141, 1.68125, 1.20893, 0.99652},
214           {4.64599, 0.30327, 12.07655, 44.15316, 104.11866, 0.00010}
215       },
216       {
217           {26},
218           {11.41624, 7.38902, 4.21351, 1.80189, 1.26103, 0.91710},
219           {4.12258, 0.27069, 10.36636, 38.32442, 97.14970, 0.00010}
220       },
221       {
222           {27},
223           {11.76300, 7.39888, 4.85491, 1.98079, 1.14857, 0.85325},
224           {3.69729, 0.24374, 9.30593, 36.58880, 96.02875, 0.00010}
225       },
226       {
227           {28},
228           {11.87211, 7.37491, 6.08548, 1.94337, 0.86475, 0.85837},
229           {3.34773, 0.22522, 8.46165, 27.95010, 98.02165, 0.00012}
230       },
231       {
232           {29},
233           {12.53020, 6.57092, 5.84880, 2.07610, 1.65893, 1.31388},
234           {3.05828, 0.14326, 7.58930, 28.50706, 0.38369, 82.22092}
235       },
236       {
237           {30},
238           {10.69865, 7.89127, 4.74778, 3.83120, 2.59218, 1.23712},
239           {3.44787, 0.15426, 2.07387, 8.38441, 34.93356, 99.34732}
240       },
241       {
242           {31},
243           {9.56335, 7.86994, 7.64215, 3.31296, 2.13351, 1.47704},
244           {2.21494, 0.14284, 3.86490, 32.69417, 8.94286, 82.15827}
245       },
246       {
247           {32},
248           {10.86205, 7.83248, 5.48862, 4.21250, 2.56904, 2.03413},
249           {2.10046, 0.13209, 3.33631, 26.38254, 5.81992, 63.74567}
250       },
251       {
252           {33},
253           {12.63843, 7.77316, 5.80645, 4.44296, 1.82898, 1.50938},
254           {1.97006, 0.12167, 3.57609, 28.84348, 15.15766, 64.03025}
255       },
256       {
257           {34},
258           {12.56835, 7.70669, 5.76243, 4.78093, 2.48412, 1.69674},
259           {1.79826, 0.11204, 2.98848, 25.62856, 14.95420, 55.44329}
260       },
261       {
262           {35},
263           {13.32373, 7.64645, 5.71351, 4.95009, 2.80427, 1.56038},
264           {1.67399, 0.10346, 17.43646, 2.62566, 42.87908, 19.80281}
265       },
266       {
267           {36},
268           {17.73932, 7.70415, 5.33484, 4.92829, 1.28671, 0.00010},
269           {1.68298, 0.09944, 12.80739, 23.59343, 200.00000, 77.16806}
270       },
271       {
272           {37},
273           {11.77920, 9.53489, 7.57120, 6.03047, 2.02653, 1.05652},
274           {1.52266, 13.50271, 0.08995, 1.52251, 162.86971, 53.07068}
275       },
276       {
277           {38},
278           {17.89478, 9.91124, 7.40424, 2.14475, 1.64266, 0.00010},
279           {1.37779, 12.18084, 0.08009, 137.73235, 49.81442, 0.42187}
280       },
281       {
282           {39},
283           {18.00877, 10.47108, 7.22234, 2.43263, 1.86405, 0.00010},
284           {1.25042, 11.25972, 0.07050, 49.09408, 131.67513, 1.76480}
285       },
286       {
287           {40},
288           {18.18722, 11.07349, 7.02786, 3.35224, 1.35250, 0.00606},
289           {1.13993, 10.82683, 0.06116, 38.71734, 115.18009, 1.19550}
290       },
291       {
292           {41},
293           {18.36000, 6.75320, 6.25470, 5.52972, 3.76774, 1.33338},
294           {1.03291, 0.05000, 10.10135, 10.12179, 34.16693, 104.10497}
295       },
296       {
297           {42},
298           {18.53113, 12.72135, 6.39681, 2.88811, 1.72002, 0.74148},
299           {0.93112, 9.26800, 0.03703, 31.91681, 110.11821, 44.07274}
300       },
301       {
302           {43},
303           {18.82022, 13.49636, 6.01136, 3.54102, 1.19962, 0.93207},
304           {0.84363, 8.84277, 0.02355, 27.02179, 44.09284, 113.68484}
305       },
306       {
307           {44},
308           {19.15093, 14.43898, 4.66972, 4.66263, 1.22522, 0.85125},
309           {0.75936, 8.27523, 26.67965, 0.00694, 97.04210, 0.00695}
310       },
311       {
312           {45},
313           {19.32300, 15.30162, 5.26970, 5.12338, 0.98021, 0.00010},
314           {0.69750, 7.93132, 0.00010, 23.54133, 60.82499, 1.28291}
315       },
316       {
317           {46},
318           {19.28330, 16.71519, 5.18450, 4.77793, 1.03807, 0.00010},
319           {0.64519, 7.48785, 0.00010, 24.79225, 100.31405, 2.33951}
320       },
321       {
322           {47},
323           {19.22320, 17.67107, 5.07851, 4.43017, 1.59588, 0.00010},
324           {0.59542, 6.92490, 0.00010, 24.85505, 87.61222, 31.90172}
325       },
326       {
327           {48},
328           {19.16300, 18.59170, 4.95237, 4.27994, 2.00969, 0.00010},
329           {0.54868, 6.39500, 0.00010, 26.18224, 93.70112, 8.23922}
330       },
331       {
332           {49},
333           {19.22704, 19.09869, 4.79841, 4.37320, 2.50037, 0.00010},
334           {5.84698, 0.50421, 0.00010, 27.22571, 81.57248, 31.56814}
335       },
336       {
337           {50},
338           {19.04077, 13.05412, 6.63670, 4.95963, 4.60941, 2.69795},
339           {0.46176, 5.31900, 5.31953, 28.54198, 0.00010, 72.65174}
340       },
341       {
342           {51},
343           {19.96327, 18.99686, 6.19148, 4.38583, 2.46194, 0.00010},
344           {4.81879, 0.42169, 28.79858, 0.00010, 70.63864, 12.77096}
345       },
346       {
347           {52},
348           {18.97925, 15.69578, 7.06433, 4.42489, 4.10018, 2.73271},
349           {0.38267, 4.34879, 26.93604, 4.35210, 0.00010, 61.59836}
350       },
351       {
352           {53},
353           {20.29787, 19.00556, 9.04165, 3.76022, 1.89561, 0.00010},
354           {3.93838, 0.34588, 26.70066, 0.00010, 65.34476, 20.30305}
355       },
356       {
357           {54},
358           {0.79375, 0.54736, 0.46161, 0.13918, 0.05800, 0.00010},
359           {2.88678, 1.16905, 6.18250, 0.31715, 12.60983, 28.15927}
360       },
361       {
362           {55},
363           {0.82577, 0.73691, 0.23557, 0.20135, 0.00034, 0.00010},
364           {2.04212, 0.80252, 4.60157, 0.21162, 43.68258, 103.45510}
365       },
366       {
367           {56},
368           {2.03492, 1.64286, 0.68060, 0.67022, 0.51650, 0.45488},
369           {25.99675, 11.77809, 0.51013, 0.97866, 0.16915, 57.91874}
370       },
371       {
372           {57},
373           {3.56378, 2.14950, 1.52760, 1.47980, 0.27065, 0.00010},
374           {14.10561, 5.60491, 0.32801, 46.88862, 0.00980, 10.98084}
375       },
376       {
377           {58},
378           {3.22684, 2.47111, 1.59839, 1.28490, 1.11335, 0.30182},
379           {4.95997, 14.45952, 0.17267, 11.39653, 43.30817, 0.96703}
380       },
381       {
382           {59},
383           {3.69529, 3.30459, 1.68333, 0.69149, 0.62431, 0.00088},
384           {3.24183, 7.07179, 0.12279, 15.45334, 1.43664, 35.26383}
385       },
386       {
387           {60},
388           {4.30385, 2.58390, 1.71397, 1.39368, 0.00470, 0.00010},
389           {4.02045, 1.85304, 0.10693, 8.78523, 58.58712, 125.50050}
390       },
391       {
392           {61},
393           {4.19367, 3.00032, 1.71590, 1.08840, 0.00167, 0.00010},
394           {3.37134, 1.58637, 0.09158, 6.99679, 45.26456, 113.97270}
395       },
396       {
397           {62},
398           {5.49488, 3.33770, 2.38765, 1.59864, 1.17986, 0.00010},
399           {2.60802, 37.46289, 1.09647, 0.06439, 80.52337, 56.27056}
400       },
401       {
402           {63},
403           {3.98392, 3.53675, 1.72808, 0.75103, 0.00013, 0.00010},
404           {2.94648, 1.39488, 0.08069, 5.91604, 56.23176, 79.76580}
405       },
406       {
407           {64},
408           {7.13932, 6.34213, 2.29801, 1.97826, 0.22854, 0.00983},
409           {1.18073, 19.52901, 61.04850, 0.08057, 23.18225, 0.09759}
410       },
411       {
412           {65},
413           {8.00372, 7.44077, 1.42217, 1.13491, 0.00010, 0.00010},
414           {12.70476, 0.77473, 0.00010, 32.44270, 199.99900, 82.98298}
415       },
416       {
417           {66},
418           {8.66803, 7.39747, 1.38325, 0.55348, 0.00010, 0.00010},
419           {10.62955, 0.66306, 0.00010, 30.98476, 199.99880, 82.97898}
420       },
421       {
422           {67},
423           {9.01395, 7.36477, 1.32160, 0.30179, 0.00010, 0.00010},
424           {8.86658, 0.56771, 0.00010, 29.98133, 137.40030, 53.69811}
425       },
426       {
427           {68},
428           {9.67607, 7.35874, 1.66775, 1.29681, 0.00010, 0.00010},
429           {7.92858, 0.50388, 23.88214, 0.00010, 92.10388, 145.58810}
430       },
431       {
432           {69},
433           {9.56376, 7.35320, 1.26997, 0.81496, 0.00010, 0.00010},
434           {7.72729, 0.49604, 0.00010, 22.37931, 92.10560, 145.58920}
435       },
436       {
437           {70},
438           {9.22395, 7.35117, 1.23367, 0.19305, 0.00010, 0.00010},
439           {7.44634, 0.48595, 0.00010, 28.20512, 92.10930, 145.59010}
440       },
441       {
442           {71},
443           {10.14209, 7.35015, 2.25361, 1.23887, 0.01533, 0.00010},
444           {6.90615, 0.44224, 20.14575, 0.00010, 120.21700, 55.09812}
445       },
446       {
447           {72},
448           {10.05723, 7.34875, 1.38759, 1.20752, 0.00010, 0.00010},
449           {6.75290, 0.43509, 18.25122, 0.00010, 120.22150, 55.11062}
450       },
451       {
452           {73},
453           {9.37695, 7.36389, 1.11621, 0.14450, 0.00010, 0.00010},
454           {6.31625, 0.41568, 0.00010, 25.36044, 199.99870, 82.97847}
455       },
456       {
457           {74},
458           {10.54130, 4.41457, 2.93436, 2.87024, 1.17229, 0.06743},
459           {6.04009, 0.38967, 0.38966, 16.94938, 0.00010, 59.98400}
460       },
461       {
462           {75},
463           {10.45597, 4.43683, 2.92505, 2.06149, 1.11981, 0.00120},
464           {5.90641, 0.38863, 0.37041, 15.34221, 0.00010, 59.68271}
465       },
466       {
467           {76},
468           {10.86580, 7.35401, 3.49267, 1.09987, 0.18537, 0.00249},
469           {5.30450, 0.34487, 14.15718, 0.00010, 38.60730, 100.13560}
470       },
471       {
472           {77},
473           {11.04414, 4.43611, 4.06737, 2.44502, 0.00559, 0.00189},
474           {5.32462, 0.15971, 0.47488, 13.90108, 100.14020, 38.59723}
475       },
476       {
477           {78},
478           {10.80739, 7.37819, 1.80548, 1.00948, 0.00010, 0.00010},
479           {5.12031, 0.33181, 12.46589, 0.00010, 100.14660, 38.60185}
480       },
481       {
482           {79},
483           {11.32394, 7.35828, 4.08542, 1.03934, 0.19438, 0.00010},
484           {4.71611, 0.30793, 12.87900, 0.00024, 43.73118, 103.91920}
485       },
486       {
487           {80},
488           {11.27641, 7.37595, 3.32058, 0.98461, 0.04263, 0.00010},
489           {4.63894, 0.30169, 11.63908, 0.00010, 44.10289, 103.92070}
490       },
491       {
492           {81},
493           {11.59539, 7.37601, 4.75131, 0.95818, 0.31843, 0.00010},
494           {4.18474, 0.27510, 11.19206, 0.00010, 36.27509, 93.95933}
495       },
496       {
497           {82},
498           {11.58135, 7.38964, 4.01201, 0.91419, 0.10353, 0.00010},
499           {4.13155, 0.27012, 10.32693, 0.00010, 35.20369, 93.95908}
500       },
501       {
502           {83},
503           {11.83838, 5.16446, 4.59215, 3.72826, 0.67719, 0.00010},
504           {3.76040, 9.57707, 0.31557, 0.11646, 25.17286, 96.76703}
505       },
506       {
507           {84},
508           {12.08932, 7.37051, 4.53328, 0.89389, 0.11440, 0.00010},
509           {3.73486, 0.24588, 9.52524, 0.00100, 36.54998, 96.77110}
510       },
511       {
512           {85},
513           {11.74994, 6.77249, 6.21229, 1.75552, 1.47560, 0.03461},
514           {3.34714, 0.23831, 8.32820, 23.58346, 0.04331, 98.01738}
515       },
516       {
517           {86},
518           {11.83187, 5.78192, 5.77531, 2.46041, 1.14698, 0.00353},
519           {3.33965, 0.25530, 8.03031, 0.08201, 19.99327, 98.02090}
520       },
521       {
522           {87},
523           {12.49609, 7.88148, 4.99190, 2.05602, 0.57505, 0.00010},
524           {3.52509, 0.16619, 9.20541, 1.71372, 24.20427, 82.21923}
525       },
526       {
527           {88},
528           {10.80193, 7.89470, 5.30620, 3.91136, 0.08693, 0.00010},
529           {3.67800, 0.15468, 2.08510, 9.11568, 34.76155, 99.34953}
530       },
531       {
532           {89},
533           {8.64238, 8.44015, 7.88210, 2.99985, 0.03590, 0.00010},
534           {3.75852, 2.14595, 0.14366, 8.16207, 30.93576, 72.31449}
535       },
536       {
537           {90},
538           {14.72809, 7.73340, 4.08153, 3.89920, 2.84995, 2.70412},
539           {1.87781, 0.11285, 23.45650, 3.65207, 21.50646, 68.50430}
540       },
541       {
542           {91},
543           {17.72736, 7.70846, 6.22707, 4.23320, 0.10456, 0.00010},
544           {1.68258, 0.09962, 13.34713, 25.64859, 76.90928, 199.99860}
545       },
546       {
547           {92},
548           {13.56253, 9.15282, 7.57461, 4.23621, 1.47524, 0.00010},
549           {1.52639, 13.37893, 0.09009, 1.50827, 28.97999, 162.86130}
550       },
551       {
552           {93},
553           {17.83594, 10.00061, 7.34299, 0.76995, 0.05161, 0.00010},
554           {1.37290, 11.94201, 0.07979, 27.59179, 0.08311, 137.72530}
555       },
556       {
557           {94},
558           {17.88797, 10.57832, 7.18725, 0.34750, 0.00010, 0.00010},
559           {1.24006, 10.60035, 0.06944, 29.00543, 131.45550, 1.67829}
560       },
561       {
562           {95},
563           {17.94269, 11.64938, 7.03542, 1.17571, 0.20353, 0.00010},
564           {1.13911, 10.82291, 0.06147, 34.40293, 1.15832, 134.27490}
565       },
566       {
567           {96},
568           {17.35713, 10.99074, 7.04050, 0.57079, 0.04542, 0.00010},
569           {1.13181, 9.52278, 0.06199, 1.11378, 134.27980, 38.40765}
570       },
571       {
572           {97},
573           {16.70847, 11.98967, 6.70451, 1.98553, 1.61267, 0.00010},
574           {1.02628, 9.86398, 0.04848, 26.23584, 1.02613, 83.38388}
575       },
576       {
577           {98},
578           {16.84671, 11.18317, 6.67150, 1.21668, 0.08306, 0.00010},
579           {1.01489, 8.31776, 0.04772, 1.01511, 36.37142, 83.39908}
580       },
581       {
582           {99},
583           {16.20121, 13.68489, 5.92693, 2.62037, 2.56751, 0.00010},
584           {0.83651, 8.66621, 0.02083, 0.83653, 22.32915, 67.41669}
585       },
586       {
587           {100},
588           {15.97671, 13.58921, 5.91839, 2.79182, 1.72564, 0.00010},
589           {0.83452, 8.38679, 0.02066, 0.83387, 21.20783, 67.42265}
590       },
591       {
592           {101},
593           {14.55243, 14.36520, 5.43109, 3.60085, 2.86567, 1.18601},
594           {8.09600, 0.75250, 0.00422, 0.75381, 21.00325, 0.75895}
595       },
596       {
597           {102},
598           {14.57165, 14.10996, 5.40851, 3.65768, 1.90013, 1.35484},
599           {7.90759, 0.75012, 0.00354, 0.75338, 19.97214, 0.75124}
600       },
601       {
602           {103},
603           {19.27390, 15.67787, 5.26036, 3.78685, 0.00010, 0.00010},
604           {0.69511, 7.84482, 0.00010, 22.21775, 60.82368, 1.12994}
605       },
606       {
607           {104},
608           {19.16608, 15.58248, 5.24991, 1.97949, 0.02452, 0.00010},
609           {0.69220, 7.50980, 0.00010, 19.35021, 0.69139, 60.83056}
610       },
611       {
612           {105},
613           {19.29333, 16.76786, 5.18419, 4.69146, 0.06334, 0.00010},
614           {0.64534, 7.54710, 0.00010, 23.16034, 100.32570, 2.35114}
615       },
616       {
617           {106},
618           {19.26038, 16.76118, 5.17728, 3.80102, 0.00010, 0.00010},
619           {0.64383, 7.44215, 0.00010, 21.24567, 100.31430, 2.43992}
620       },
621       {
622           {107},
623           {19.24328, 17.81622, 5.07556, 3.86538, 0.00010, 0.00010},
624           {0.59548, 7.03822, 0.00010, 20.12238, 87.60555, 31.88584}
625       },
626       {
627           {108},
628           {19.15099, 19.02664, 5.11556, 1.72846, 1.00259, 0.00010},
629           {0.55860, 6.79490, 0.00370, 25.60539, 8.23095, 93.69624}
630       },
631       {
632           {109},
633           {19.14517, 19.11002, 4.80720, 4.48861, 0.25075, 0.20103},
634           {5.86776, 0.50516, 0.00010, 24.33452, 87.00222, 31.41846}
635       },
636       {
637           {110},
638           {19.71431, 19.14550, 4.79767, 2.34645, 0.00010, 0.00010},
639           {6.04052, 0.50506, 0.00010, 16.17828, 87.05909, 31.49791}
640       },
641       {
642           {111},
643           {19.06093, 12.90928, 6.64901, 4.63278, 4.60732, 0.14140},
644           {0.46390, 5.35884, 5.35853, 0.00010, 21.75129, 70.66362}
645       },
646       {
647           {112},
648           {19.55274, 19.11016, 4.62585, 1.75378, 0.96170, 0.00010},
649           {5.57560, 0.46433, 0.00010, 15.08594, 5.57571, 70.66860}
650       },
651       {
652           {113},
653           {18.97534, 15.68841, 6.74714, 4.42194, 4.08431, 4.06854},
654           {0.38165, 4.33217, 26.51128, 4.35007, 0.00013, 70.73529}
655       },
656   };
657 
658 
659 }