24
 2a
C        0.1848400000     -0.3574530000     -0.7754890000                 
C        1.5376550000     -0.4960320000     -0.4275010000                 
C        2.2548870000      0.6684140000     -0.0813810000                 
C        1.6366450000      1.9128110000     -0.0774010000                 
C        0.2765870000      2.0318770000     -0.4237720000                 
C       -0.4375470000      0.8889450000     -0.7720010000                 
H       -0.3943060000     -1.2290200000     -1.0611360000                 
H        3.3017210000      0.5797690000      0.1876240000                 
H       -1.4825500000      0.9978820000     -1.0423840000                 
O       -0.3356420000      3.2488030000     -0.4236500000                 
H        0.3300040000      3.9019480000     -0.1583180000                 
O        2.2318480000      3.1119590000      0.2432160000                 
C        3.6042150000      3.1034570000      0.6051930000                 
H        4.2316540000      2.7257400000     -0.2123720000                 
H        3.8710230000      4.1401820000      0.8156010000                 
H        3.7780620000      2.4945740000      1.5017440000                 
C        2.2444890000     -1.7845500000     -0.4069160000                 
H        3.3151400000     -1.7150600000     -0.2079790000                 
C        1.7283600000     -3.0081950000     -0.5938610000                 
H        0.6612170000     -3.1216650000     -0.7814120000                 
C        2.5231990000     -4.2798580000     -0.5618040000                 
H        2.1499580000     -4.9642760000      0.2113720000                 
H        2.4505280000     -4.8194920000     -1.5153410000                 
H        3.5825130000     -4.0897140000     -0.3621490000                 

29
 1a
C       -0.4997550000     -1.0759120000      0.1763540000                 
C        0.8845370000     -1.1705030000      0.0281170000                 
C        1.5918370000      0.0525150000     -0.0856840000                 
C        0.9198410000      1.2706950000     -0.0487520000                 
C       -0.4682470000      1.3380780000      0.1007160000                 
C       -1.1824440000      0.1483970000      0.2142480000                 
H       -1.1062330000     -1.9674310000      0.2691930000                 
H        1.4896030000      2.1940460000     -0.1386700000                 
H       -0.9564170000      2.3045610000      0.1250510000                 
O        2.9624110000      0.0187780000     -0.2344390000                 
H        3.2858300000      0.9266090000     -0.2970120000                 
C        1.6016010000     -2.5355910000     -0.0099370000                 
C        2.3373050000     -2.7066600000     -1.3618060000                 
C        2.6140350000     -2.6319010000      1.1578940000                 
C        0.6127960000     -3.7094290000      0.1336150000                 
H        1.6267060000     -2.6733360000     -2.1947120000                 
H        3.0839620000     -1.9267220000     -1.5156880000                 
H        2.8436550000     -3.6783500000     -1.3907480000                 
H        2.1007510000     -2.5459440000      2.1217090000                 
H        3.1212360000     -3.6032550000      1.1327510000                 
H        3.3710480000     -1.8488880000      1.1006110000                 
H        1.1673130000     -4.6526740000      0.1013100000                 
H        0.0720670000     -3.6782460000      1.0851380000                 
H       -0.1209780000     -3.7313830000     -0.6786910000                 
O       -2.5428430000      0.0585160000      0.3653510000                 
C       -3.2819810000      1.2653020000      0.4088550000                 
H       -3.1748530000      1.8427850000     -0.5193460000                 
H       -4.3274500000      0.9775340000      0.5312470000                 
H       -2.9819720000      1.8970040000      1.2558910000                 

23
 int-6
C        0.0726600000     -0.4457230000     -0.7875760000                 
C        1.4550880000     -0.4978180000     -0.4124510000                 
C        2.1014000000      0.7049930000     -0.0857500000                 
C        1.4488770000      1.9334060000     -0.1142480000                 
C        0.0296350000      2.0101610000     -0.4964540000                 
C       -0.5979120000      0.7410550000     -0.8262920000                 
H       -0.4476930000     -1.3624140000     -1.0443500000                 
H        3.1484070000      0.7005120000      0.2026070000                 
H       -1.6443520000      0.7986320000     -1.1080520000                 
O       -0.6092600000      3.0875530000     -0.5398300000                 
O        2.2010130000      2.9957160000      0.2244070000                 
C        1.6851540000      4.3370740000      0.2472590000                 
H        0.8617100000      4.4332580000      0.9569420000                 
H        2.5344050000      4.9490030000      0.5569580000                 
H        1.3295080000      4.6420520000     -0.7383710000                 
C        2.2118990000     -1.7374790000     -0.3565590000                 
H        3.2542720000     -1.6294900000     -0.0564250000                 
C        1.7670290000     -2.9808450000     -0.6317280000                 
H        0.7321970000     -3.1311310000     -0.9347770000                 
C        2.6082260000     -4.2168280000     -0.5522230000                 
H        2.1848620000     -4.9361620000      0.1609100000                 
H        2.6475500000     -4.7295070000     -1.5221970000                 
H        3.6333350000     -3.9927770000     -0.2429110000                 

6
 ti2o4
Ti      -0.7381080000      1.1355900000      0.0000000000                 
Ti       0.7381080000     -1.1355900000      0.0000000000                 
O        0.0950930000     -2.6277860000      0.0000000000                 
O        0.0000000000      0.0000000000     -1.2463210000                 
O        0.0000000000      0.0000000000      1.2463210000                 
O       -0.0950930000      2.6277860000      0.0000000000   

12
 ti4o8
Ti       0.0000000000      2.0297410000     -0.6189210000                 
O        1.6924130000      1.6782790000      0.2897100000                 
O        0.0000000000      2.7659140000     -2.0587920000                 
O        0.0000000000      0.0000000000      2.0499820000                 
O        0.0000000000      0.0000000000     -0.5158030000                 
Ti       1.4105710000      0.0000000000      0.8779320000                 
O        1.6924130000     -1.6782790000      0.2897100000                 
Ti       0.0000000000     -2.0297410000     -0.6189210000                 
O        0.0000000000     -2.7659140000     -2.0587920000                 
O       -1.6924130000      1.6782790000      0.2897100000                 
Ti      -1.4105710000      0.0000000000      0.8779320000                 
O       -1.6924130000     -1.6782790000      0.2897100000  

36
 ti4o8-2a
Ti      -2.8068630000      1.7968840000     -1.1307980000                 
O       -1.9307490000      0.9797310000      0.3849020000                 
O       -2.2978750000      3.2222890000     -1.7071430000                 
O       -3.4671840000     -1.3797660000     -0.2598020000                 
O       -2.3228640000      0.1002610000     -2.0427340000                 
Ti      -1.6412440000     -1.0888390000     -0.3880300000                 
O       -1.1899020000     -2.1666150000     -1.7413870000                 
Ti      -2.0350670000     -1.4492990000     -3.2857610000                 
O       -1.1731670000     -1.1986710000     -4.6396050000                 
O       -4.5779690000      1.1607890000     -1.4123920000                 
Ti      -4.2008430000     -0.5758700000     -1.7000440000                 
O       -3.9658310000     -1.5039090000     -3.2057200000                 
C        2.7817930000     -2.1025230000      2.1592710000                 
C        3.4513230000     -1.2996650000      1.2174830000                 
C        2.6819660000     -0.6319530000      0.2401070000                 
C        1.3053380000     -0.7748120000      0.2376090000                 
C        0.6446210000     -1.5840160000      1.1761470000                 
C        1.3956780000     -2.2440340000      2.1470340000                 
H        3.3525410000     -2.6444520000      2.9054670000                 
H        3.1764160000     -0.0112880000     -0.4988290000                 
H        0.8830840000     -2.8759670000      2.8642640000                 
O       -0.7037530000     -1.6843310000      1.0737050000                 
H       -1.2188110000      1.3269900000      0.9367520000                 
O        0.4211130000     -0.1404220000     -0.6372770000                 
C        0.9294900000      0.3792150000     -1.8830610000                 
H        1.4009240000     -0.4235610000     -2.4555090000                 
H        0.0649290000      0.7645360000     -2.4215900000                 
H        1.6321430000      1.1929530000     -1.6889500000                 
C        4.9105130000     -1.1235480000      1.1961880000                 
H        5.2990670000     -0.6094130000      0.3162620000                 
C        5.7893830000     -1.5096060000      2.1331320000                 
H        5.4337560000     -2.0054710000      3.0358610000                 
C        7.2717670000     -1.3036350000      2.0440450000                 
H        7.6402210000     -0.7095370000      2.8902920000                 
H        7.8058330000     -2.2620210000      2.0809090000                 
H        7.5559320000     -0.7924840000      1.1191400000                 

3
 OOH
O       -0.4023980000      1.7809010000     -0.0000030000                 
O       -0.8093720000      3.0494000000      0.0000050000                 
H       -1.7887860000      3.0052760000     -0.0001770000                 

4
 H2O2
O       -2.6556570000     -0.2061200000      0.2453140000                 
H       -2.8214680000      0.6150410000     -0.2452370000                 
O       -1.1995040000     -0.2074180000      0.2453190000                 
H       -1.0336900000     -1.0295260000     -0.2436420000                 

30
 int-4
Ti      -2.1999010000      0.0415680000      0.2132330000                 
O       -1.7725270000     -1.6296320000      0.9424800000                 
O       -2.5722330000     -0.9897510000     -1.3590050000                 
Ti      -2.1042330000     -2.5659220000     -0.5891510000                 
O       -0.7884820000     -3.2686330000     -1.2683200000                 
O       -3.5045180000      0.7370300000      0.9026430000                 
O       -0.8795200000      1.0248440000     -1.3234880000                 
H       -1.0317890000      0.3649380000     -2.0284490000                 
C        0.4513790000      1.0863310000     -0.9158400000                 
C        0.6575270000      1.1035750000      0.4664110000                 
C        1.5296030000      1.1415780000     -1.7856900000                 
C        1.9404970000      1.1789230000      0.9864980000                 
C        2.8218560000      1.2097650000     -1.2669390000                 
H        1.3560560000      1.1149360000     -2.8568260000                 
C        3.0509590000      1.2434950000      0.1193310000                 
H        2.0998630000      1.1818560000      2.0582440000                 
H        3.6597730000      1.2208280000     -1.9545170000                 
O       -0.5123360000      1.0319330000      1.2109420000                 
C       -0.4313220000      0.9073780000      2.6484540000                 
H        0.0853310000      1.7778350000      3.0601200000                 
H       -1.4643710000      0.8837000000      2.9925170000                 
H        0.0789860000     -0.0232340000      2.9077870000                 
C        4.3946770000      1.3305510000      0.7111390000                 
H        4.4429710000      1.1259290000      1.7809780000                 
C        5.5338420000      1.6481030000      0.0790340000                 
H        5.5121590000      1.8862870000     -0.9840390000                 
C        6.8801200000      1.7147560000      0.7345890000                 
H        7.5807950000      1.0131080000      0.2639540000                 
H        7.3215050000      2.7139520000      0.6284590000                 
H        6.8253540000      1.4762550000      1.8010140000                 

30
 TS-E1
Ti       0.0721680000      0.4275330000      0.8198700000                 
O        0.2381060000     -1.2880710000      1.5518050000                 
O        0.1104320000     -0.6530130000     -0.9183910000                 
Ti       0.3051550000     -2.2348000000      0.0040560000                 
O        1.7166180000     -3.0074170000     -0.2491490000                 
O       -1.3300780000      1.1288920000      1.2335710000                 
O        1.2998950000      1.3207590000     -0.7076640000                 
H        0.9137640000      0.3248610000     -1.1520710000                 
C        2.6070170000      1.3845300000     -0.3032360000                 
C        2.8641780000      1.3996550000      1.0751470000                 
C        3.6844200000      1.4449810000     -1.1833410000                 
C        4.1514030000      1.4763680000      1.5793990000                 
C        4.9846210000      1.5188860000     -0.6887410000                 
H        3.4869590000      1.4224570000     -2.2498770000                 
C        5.2457600000      1.5477930000      0.6926090000                 
H        4.3307890000      1.4796170000      2.6483260000                 
H        5.8091780000      1.5404230000     -1.3927550000                 
O        1.7010330000      1.3191620000      1.8607130000                 
C        1.8214240000      1.2131240000      3.2953910000                 
H        2.3236770000      2.1023490000      3.6834580000                 
H        0.8013550000      1.1629730000      3.6747710000                 
H        2.3674290000      0.3024330000      3.5533500000                 
C        6.5995970000      1.6383760000      1.2589660000                 
H        6.6625320000      1.4636210000      2.3336920000                 
C        7.7345260000      1.9226320000      0.6035120000                 
H        7.7031260000      2.1268480000     -0.4662750000                 
C        9.0897070000      1.9926320000      1.2410980000                 
H        9.7769940000      1.2675220000      0.7862440000                 
H        9.5429510000      2.9822500000      1.0995560000                 
H        9.0441540000      1.7886870000      2.3152850000                 

30
 int-5
Ti      -1.9715910000      0.1734250000     -0.0414430000                 
O       -2.5474670000     -1.4024010000      0.9549550000                 
O       -3.0881500000     -0.9051680000     -1.5146680000                 
Ti      -3.5087890000     -2.2735310000     -0.2381680000                 
O       -2.9882270000     -3.7766430000     -0.5588240000                 
O       -2.8424840000      1.4704900000      0.3940700000                 
O       -0.5913740000      0.5134820000     -1.3428420000                 
H       -2.6689560000     -0.9697420000     -2.3843930000                 
C        0.6514530000      0.8056410000     -0.9319870000                 
C        0.9241900000      0.7114310000      0.4455600000                 
C        1.6984010000      1.1976580000     -1.7711520000                 
C        2.1622370000      0.9897900000      0.9910830000                 
C        2.9553330000      1.4788630000     -1.2377130000                 
H        1.5061890000      1.2844900000     -2.8354600000                 
C        3.2199340000      1.3801220000      0.1400020000                 
H        2.3328520000      0.9114000000      2.0594680000                 
H        3.7447440000      1.7943080000     -1.9120800000                 
O       -0.2110060000      0.3010150000      1.1626140000                 
C       -0.1407430000      0.1247050000      2.5863420000                 
H        0.0509710000      1.0868640000      3.0694910000                 
H       -1.1105820000     -0.2728050000      2.8814410000                 
H        0.6467980000     -0.5944200000      2.8276620000                 
C        4.5311940000      1.6637410000      0.7394840000                 
H        4.5465690000      1.6556170000      1.8306370000                 
C        5.6862050000      1.9163840000      0.1055790000                 
H        5.7162100000      1.9170980000     -0.9835780000                 
C        6.9876640000      2.2042140000      0.7940020000                 
H        7.7586320000      1.4761360000      0.5092020000                 
H        7.3754600000      3.1927500000      0.5143620000                 
H        6.8836390000      2.1786380000      1.8834180000                 

52
 pre-TS-A1
C        0.2597450000      2.6522120000     -1.4724030000                 
C        1.5349300000      2.7688060000     -2.0158170000                 
C        2.7080310000      2.2870140000     -1.2680600000                 
C        2.4230190000      1.7212110000      0.0402200000                 
C        1.1573000000      1.6216220000      0.5426150000                 
H       -0.5738560000      3.0089190000     -2.0702170000                 
H        3.2849570000      1.3786000000      0.6037740000                 
H        1.0052440000      1.1852570000      1.5225850000                 
O        3.8776690000      2.3519690000     -1.7144130000                 
O        1.5938130000      3.3309860000     -3.2365000000                 
C        2.8294030000      3.5204980000     -3.9457100000                 
H        2.5338910000      3.9952780000     -4.8832090000                 
H        3.5131430000      4.1623160000     -3.3876490000                 
H        3.3273930000      2.5683000000     -4.1364160000                 
C        0.0274530000      2.0715600000     -0.2148870000                 
C       -1.3394810000      1.9192040000      0.2527620000                 
H       -2.1006640000      2.4036280000     -0.3590390000                 
C       -1.7435270000      1.2109660000      1.3281410000                 
H       -1.0106220000      0.6847410000      1.9342030000                 
C       -3.1676220000      1.0562170000      1.7585270000                 
H       -3.4463820000     -0.0038130000      1.7956290000                 
H       -3.3098640000      1.4486700000      2.7748300000                 
H       -3.8589930000      1.5808550000      1.0923140000                 
C       -0.5566470000     -1.7017600000      3.2409520000                 
C        0.9410520000     -1.6521050000      1.3185750000                 
C       -1.5998850000     -2.0736670000      2.3942830000                 
H       -0.7032530000     -1.5603620000      4.3045820000                 
C       -0.0978240000     -2.0740380000      0.4497430000                 
C       -1.3567370000     -2.2558070000      1.0275740000                 
H       -2.2056070000     -2.5580670000      0.4290600000                 
C        0.7046450000     -1.4861760000      2.6815590000                 
H        1.5393580000     -1.1766740000      3.3019410000                 
O        2.2403900000     -1.4238660000      0.9146120000                 
H        2.2373660000     -0.9460940000      0.0753440000                 
O       -2.9020110000     -2.2680720000      2.7857260000                 
C       -3.2160270000     -2.0699160000      4.1547520000                 
H       -3.0095240000     -1.0385730000      4.4721480000                 
H       -4.2845780000     -2.2674840000      4.2526780000                 
H       -2.6610070000     -2.7604610000      4.8034780000                 
C        0.1372300000     -2.3524220000     -1.0502850000                 
C        0.5000810000     -1.0505190000     -1.8039030000                 
C        1.2611290000     -3.4044890000     -1.2155980000                 
C       -1.1248240000     -2.9180130000     -1.7329530000                 
H       -0.2867570000     -0.3019250000     -1.6863720000                 
H        1.4321210000     -0.5851980000     -1.4692080000                 
H        0.6237540000     -1.2589780000     -2.8718600000                 
H        0.9678520000     -4.3494390000     -0.7472150000                 
H        1.4421790000     -3.5941930000     -2.2793300000                 
H        2.1980910000     -3.0847140000     -0.7583390000                 
H       -0.9014710000     -3.1353020000     -2.7820450000                 
H       -1.4563950000     -3.8497950000     -1.2646820000                 
H       -1.9555370000     -2.2053190000     -1.7148350000                 

52
 TS-A1
C       -2.3565610000      1.1851570000     -2.1813510000                 
C       -1.5891160000      1.4863740000     -3.2691990000                 
C       -0.1096360000      1.4961720000     -3.1699680000                 
C        0.4306740000      1.1155690000     -1.8629540000                 
C       -0.3556370000      0.8181040000     -0.7961660000                 
H       -3.4363160000      1.2021040000     -2.2993010000                 
H        1.5143650000      1.1156920000     -1.7924800000                 
H        0.1006210000      0.5507020000      0.1504320000                 
O        0.6313430000      1.8137480000     -4.1125610000                 
O       -2.2339380000      1.8524100000     -4.4089620000                 
C       -1.6751660000      1.5005230000     -5.6833160000                 
H       -2.4975510000      1.6054030000     -6.3950650000                 
H       -0.8451730000      2.1540200000     -5.9508680000                 
H       -1.3224760000      0.4628760000     -5.6873120000                 
C       -1.7975290000      0.8418540000     -0.8991770000                 
C       -2.6377280000      0.5551920000      0.1663290000                 
H       -3.7077370000      0.6106540000     -0.0309050000                 
C       -2.2629530000      0.1120530000      1.4810070000                 
H       -1.2194280000      0.2859940000      1.7409880000                 
C       -3.2145720000      0.4921760000      2.6046750000                 
H       -2.9652450000     -0.0222310000      3.5386380000                 
H       -3.1671340000      1.5699830000      2.7950020000                 
H       -4.2495520000      0.2469160000      2.3459450000                 
C       -3.5274680000     -2.3201310000      1.3425940000                 
C       -1.1655790000     -2.1724910000      0.5856100000                 
C       -3.8621520000     -2.7799580000      0.0917680000                 
H       -4.2477900000     -2.2335160000      2.1447400000                 
C       -1.4944200000     -2.6701530000     -0.6761280000                 
C       -2.8672320000     -2.9094520000     -0.9041710000                 
H       -3.2030460000     -3.2770090000     -1.8659510000                 
C       -2.1930890000     -1.7967630000      1.5426690000                 
H       -1.8287250000     -1.8283070000      2.5696900000                 
O        0.0824130000     -1.8750600000      1.0541540000                 
H        0.7374120000     -2.0010030000      0.3577560000                 
O       -5.1089960000     -3.1829350000     -0.3030960000                 
C       -6.1648750000     -3.0505490000      0.6341150000                 
H       -6.2876140000     -2.0082320000      0.9597350000                 
H       -7.0707960000     -3.3774850000      0.1215540000                 
H       -6.0036400000     -3.6812120000      1.5188100000                 
C       -0.5271750000     -3.0440400000     -1.8275970000                 
C        0.9534450000     -2.6797810000     -1.5822230000                 
C       -0.5963360000     -4.5729900000     -2.0518520000                 
C       -0.9588580000     -2.3089850000     -3.1188800000                 
H        1.0897140000     -1.6021320000     -1.4390130000                 
H        1.3883690000     -3.2457370000     -0.7483630000                 
H        1.5429880000     -2.9478640000     -2.4638310000                 
H       -1.6098470000     -4.8992930000     -2.2994520000                 
H        0.0623570000     -4.8662240000     -2.8770280000                 
H       -0.2816070000     -5.1141150000     -1.1532530000                 
H       -0.2730520000     -2.5552630000     -3.9367590000                 
H       -1.9645230000     -2.5920710000     -3.4385430000                 
H       -0.9471710000     -1.2273720000     -2.9724780000                 

52
 int-7
C       -0.5797050000      2.1316950000     -1.0264110000                 
C        0.1773860000      2.4637600000     -2.1026930000                 
C        1.6617540000      2.4969570000     -2.0024980000                 
C        2.2189520000      2.0952060000     -0.7010550000                 
C        1.4449490000      1.7644430000      0.3565910000                 
H       -1.6601060000      2.1323090000     -1.1380660000                 
H        3.3029450000      2.1064740000     -0.6385590000                 
H        1.9044050000      1.4708150000      1.2933350000                 
O        2.3902590000      2.8469950000     -2.9350700000                 
O       -0.4549590000      2.8553300000     -3.2431650000                 
C        0.0145840000      2.3257460000     -4.4931720000                 
H       -0.7548790000      2.5819210000     -5.2243870000                 
H        0.9740520000      2.7595570000     -4.7744580000                 
H        0.1096780000      1.2335280000     -4.4407330000                 
C       -0.0076260000      1.7630730000      0.2564640000                 
C       -0.8251780000      1.3925060000      1.2836510000                 
H       -1.8971300000      1.4002190000      1.0908510000                 
C       -0.4278130000      0.8708460000      2.6237970000                 
H        0.6056690000      1.1417440000      2.8537270000                 
C       -1.3344800000      1.4225100000      3.7333320000                 
H       -1.0704160000      0.9867400000      4.7028030000                 
H       -1.2332350000      2.5091070000      3.8105760000                 
H       -2.3876200000      1.1987050000      3.5353550000                 
C       -1.8082750000     -1.2976630000      2.3798090000                 
C        0.6032340000     -1.2358950000      1.6660060000                 
C       -2.0910650000     -1.8767040000      1.1783330000                 
H       -2.5555770000     -1.1646150000      3.1503430000                 
C        0.2960610000     -1.8021470000      0.4415810000                 
C       -1.0769420000     -2.0754500000      0.1996560000                 
H       -1.3950980000     -2.5112190000     -0.7385790000                 
C       -0.4425590000     -0.7401350000      2.6247780000                 
H       -0.1047320000     -0.9954580000      3.6403690000                 
O        1.8455150000     -0.9397570000      2.1563040000                 
H        2.5234830000     -1.1883540000      1.5175230000                 
O       -3.3200010000     -2.3420770000      0.7885530000                 
C       -4.4014740000     -2.1587460000      1.6856950000                 
H       -4.5581400000     -1.0960430000      1.9178700000                 
H       -5.2863180000     -2.5530280000      1.1833620000                 
H       -4.2460680000     -2.7055930000      2.6256110000                 
C        1.2780170000     -2.1819420000     -0.6952540000                 
C        2.7562230000     -1.8160000000     -0.4376070000                 
C        1.2148970000     -3.7081550000     -0.9338730000                 
C        0.8576330000     -1.4331130000     -1.9840900000                 
H        2.8912540000     -0.7394890000     -0.2865180000                 
H        3.1869780000     -2.3850230000      0.3974460000                 
H        3.3537330000     -2.0823720000     -1.3145690000                 
H        0.2059260000     -4.0371620000     -1.1944770000                 
H        1.8831130000     -3.9935410000     -1.7542620000                 
H        1.5218690000     -4.2549400000     -0.0360330000                 
H        1.5412000000     -1.6806630000     -2.8038720000                 
H       -0.1522930000     -1.7001500000     -2.3036020000                 
H        0.8824050000     -0.3516900000     -1.8288330000  

55
 TS-B1
C        0.9381990000      0.1426850000      1.2225670000                 
H        0.6452890000      0.0680990000      2.2752310000                 
C       -0.3780090000      0.3821030000      0.4224380000                 
C       -1.3985290000     -0.6237450000      0.5110160000                 
C       -0.7999720000      1.7340180000      0.1575700000                 
H        0.0205100000      0.1312460000     -0.7748530000                 
C       -2.7277200000     -0.3697490000      0.0777830000                 
C       -2.0931070000      1.9871330000     -0.2395420000                 
H       -0.0556500000      2.5160810000      0.1538660000                 
C       -3.0302830000      0.9337340000     -0.2900440000                 
O        0.5036200000     -0.3710640000     -1.9068230000                 
O       -0.1657950000     -1.6485610000     -1.8454760000                 
H       -0.9688560000     -1.4774670000     -2.3617120000                 
O       -1.1248430000     -1.8487160000      1.0140410000                 
H       -0.1703240000     -2.0327150000      0.9568660000                 
O       -2.5864450000      3.2084430000     -0.6049480000                 
C       -1.6887790000      4.3078450000     -0.6111720000                 
H       -2.2701400000      5.1717790000     -0.9357230000                 
H       -1.2810870000      4.5031230000      0.3901160000                 
H       -0.8576800000      4.1469380000     -1.3109160000                 
C       -3.7844930000     -1.4909180000      0.0228350000                 
C       -4.0375090000     -2.0611270000      1.4398070000                 
C       -5.1345520000     -0.9770800000     -0.5153790000                 
C       -3.2981790000     -2.6119150000     -0.9278160000                 
H       -3.1403150000     -2.5104330000      1.8639150000                 
H       -4.3821760000     -1.2705010000      2.1149510000                 
H       -4.8181040000     -2.8284580000      1.3939060000                 
H       -5.0463310000     -0.5696790000     -1.5279640000                 
H       -5.8434160000     -1.8094400000     -0.5574280000                 
H       -5.5695720000     -0.2082110000      0.1316040000                 
H       -4.0235260000     -3.4326450000     -0.9357730000                 
H       -3.2188020000     -2.2337810000     -1.9538900000                 
H       -2.3292500000     -3.0093660000     -0.6271490000                 
C        1.9445340000      1.3052870000      1.0878360000                 
H        2.1943470000      1.4824240000      0.0369080000                 
H        1.5509800000      2.2295790000      1.5200710000                 
H        2.8668200000      1.0544190000      1.6175650000                 
C        1.6502250000     -1.1156650000      0.7854080000                 
H        1.8167490000     -1.1732830000     -0.2888250000                 
C        2.1329340000     -2.1195540000      1.5762730000                 
C        1.9638190000     -2.1568700000      3.0260250000                 
C        2.8348680000     -3.2343290000      0.9608690000                 
C        2.4728450000     -3.1674550000      3.7588060000                 
H        1.4223430000     -1.3541270000      3.5153360000                 
C        3.3572970000     -4.2618930000      1.6776260000                 
H        2.9542590000     -3.2402210000     -0.1182270000                 
C        3.2350380000     -4.2803310000      3.1627660000                 
H        2.3665270000     -3.2082390000      4.8382380000                 
O        3.7397740000     -5.1551920000      3.8680060000                 
O        4.0635570000     -5.2079460000      1.0111430000                 
C        4.0623310000     -6.5696220000      1.4704640000                 
H        4.3906680000     -7.1586380000      0.6113770000                 
H        4.7400430000     -6.7066260000      2.3130160000                 
H        3.0578400000     -6.8888300000      1.7672010000                 
H       -4.0207740000      1.1969560000     -0.6371990000                                

51
 int-8
C       -0.2128920000      3.1934710000     -1.2066800000                 
C        0.6427790000      4.0282700000     -1.8506100000                 
C        2.0307010000      4.2190880000     -1.3428170000                 
C        2.3985270000      3.4118660000     -0.1664750000                 
C        1.5287500000      2.5928410000      0.4605780000                 
H       -1.2226490000      3.0941390000     -1.5940770000                 
H        3.4189180000      3.5405430000      0.1802270000                 
H        1.8469250000      2.0322950000      1.3332800000                 
O        2.8302120000      5.0056140000     -1.8532460000                 
O        0.1642500000      4.7377840000     -2.9025220000                 
C        1.0312780000      5.0931460000     -3.9924980000                 
H        0.3605660000      5.3366480000     -4.8193930000                 
H        1.6583040000      5.9481450000     -3.7404260000                 
H        1.6740360000      4.2548160000     -4.2799910000                 
C        0.1574310000      2.4433450000     -0.0183930000                 
C       -0.7626440000      1.6388200000      0.5910660000                 
H       -1.7607660000      1.6017240000      0.1545870000                 
C       -0.5941860000      0.7578090000      1.8017120000                 
H        0.4451550000      0.7849460000      2.1423850000                 
C       -1.4766640000      1.2808300000      2.9499820000                 
H       -1.4297090000      0.6058390000      3.8097790000                 
H       -1.1313180000      2.2699740000      3.2622440000                 
H       -2.5238560000      1.3784510000      2.6460550000                 
C       -2.0834370000     -1.3259960000      1.7225150000                 
C        0.0837800000     -1.3730300000      0.6341570000                 
C       -2.2858120000     -2.6495420000      1.3385780000                 
H       -2.8325270000     -0.7957980000      2.2940950000                 
C       -0.0977350000     -2.7209130000      0.2459530000                 
C       -1.2959640000     -3.3296390000      0.6197820000                 
H       -1.5095530000     -4.3573140000      0.3584140000                 
O        1.2732450000     -0.7350610000      0.3150910000                 
H        1.0740550000      0.1169400000     -0.0990440000                 
O       -3.4103800000     -3.3790840000      1.6182940000                 
C       -4.4481770000     -2.7504720000      2.3509790000                 
H       -4.8494570000     -1.8754600000      1.8212510000                 
H       -5.2380420000     -3.4956120000      2.4582080000                 
H       -4.1114900000     -2.4378470000      3.3489700000                 
C        0.9731910000     -3.4844880000     -0.5581260000                 
C        1.2147650000     -2.7785940000     -1.9137800000                 
C        2.2915420000     -3.5473840000      0.2497510000                 
C        0.5417030000     -4.9334220000     -0.8594580000                 
H        0.2884010000     -2.7351670000     -2.4965780000                 
H        1.5859280000     -1.7633670000     -1.7737370000                 
H        1.9555950000     -3.3358360000     -2.4980950000                 
H        2.1330850000     -4.0637700000      1.2025800000                 
H        3.0478360000     -4.1050390000     -0.3144450000                 
H        2.6831440000     -2.5514620000      0.4574040000                 
H        1.3323090000     -5.4338650000     -1.4271760000                 
H        0.3780990000     -5.5110300000      0.0560850000                 
H       -0.3717680000     -4.9731740000     -1.4617970000                 
C       -0.8829220000     -0.6862000000      1.3868830000                 

51
 int-9
C       -0.1432050000      3.3131960000     -0.1811210000                 
C       -0.6016520000      4.4634630000      0.4540240000                 
C       -1.2132300000      4.3795370000      1.7212060000                 
C       -1.3566870000      3.1371250000      2.3303630000                 
C       -0.9064870000      1.9828790000      1.6870740000                 
H        0.3418640000      3.3757850000     -1.1490750000                 
H       -1.8215790000      3.0942740000      3.3095680000                 
H       -1.0117150000      1.0153520000      2.1653330000                 
O       -0.5136210000      5.7462120000     -0.0349660000                 
C        0.1014200000      5.9402440000     -1.2995670000                 
H        0.0662220000      7.0128610000     -1.4951260000                 
H        1.1469460000      5.6063940000     -1.2916350000                 
H       -0.4394390000      5.4085220000     -2.0931440000                 
C       -0.2990320000      2.0610340000      0.4331210000                 
C        0.1200370000      0.8185440000     -0.3045440000                 
H        0.9264800000      1.0572250000     -1.0159820000                 
C       -1.0232290000      0.1024210000     -1.0834310000                 
H       -1.9688560000      0.2799580000     -0.5505920000                 
C       -1.1695080000      0.5960520000     -2.5214870000                 
H       -1.9818650000      0.0737590000     -3.0361880000                 
H       -1.3968620000      1.6674230000     -2.5394440000                 
H       -0.2470780000      0.4264390000     -3.0869590000                 
C       -1.0855240000     -2.4944410000     -1.5368160000                 
C        0.3182170000     -1.4139060000      0.1154450000                 
C       -0.5650300000     -3.7204900000     -1.1067820000                 
H       -1.8201780000     -2.4262500000     -2.3300050000                 
C        0.8568760000     -2.6245710000      0.5780800000                 
C        0.3798470000     -3.7700270000     -0.0699450000                 
H        0.7363980000     -4.7535800000      0.2080510000                 
O       -0.9107570000     -4.9399030000     -1.6338350000                 
C       -1.8683650000     -4.9626080000     -2.6765890000                 
H       -1.5247900000     -4.4059910000     -3.5598230000                 
H       -2.0002290000     -6.0119930000     -2.9460920000                 
H       -2.8348610000     -4.5510040000     -2.3536020000                 
C        1.8934110000     -2.6666330000      1.7089500000                 
C        1.2863630000     -2.0327180000      2.9832790000                 
C        2.3255810000     -4.1052150000      2.0437650000                 
C        3.1476090000     -1.8684200000      1.2806110000                 
H        1.0007360000     -0.9930470000      2.8124430000                 
H        0.3985090000     -2.5875240000      3.3048420000                 
H        2.0167830000     -2.0577350000      3.7999990000                 
H        2.7910980000     -4.6005230000      1.1853550000                 
H        3.0613900000     -4.0856870000      2.8540070000                 
H        1.4806530000     -4.7164760000      2.3775160000                 
H        3.8940040000     -1.8812400000      2.0830510000                 
H        3.6008320000     -2.3121410000      0.3877730000                 
H        2.8970920000     -0.8288490000      1.0613780000                 
O       -1.6542050000      5.5043600000      2.3508220000                 
H       -1.4549240000      6.2543730000      1.7698040000                 
O        0.6431820000     -0.1682520000      0.6204330000                 
C       -0.6210000000     -1.3439200000     -0.9057070000                 

47
 pre-TS-A5
C       -1.7647650000     -0.1406940000     -1.1833390000                 
C       -1.5743900000     -1.1238150000     -2.1412450000                 
C       -0.4789560000     -1.0133960000     -3.1171060000                 
C        0.3079550000      0.2051650000     -3.0307640000                 
C        0.0927330000      1.1556420000     -2.0765970000                 
H       -2.5614840000     -0.2879780000     -0.4601520000                 
H        1.1052910000      0.3017490000     -3.7606260000                 
H        0.7389170000      2.0250970000     -2.0366940000                 
O       -0.2173900000     -1.9100830000     -3.9515770000                 
O       -2.3962840000     -2.1931660000     -2.0489490000                 
C       -2.4619660000     -3.1993500000     -3.0720930000                 
H       -3.3175140000     -3.8181620000     -2.7935730000                 
H       -2.6178570000     -2.7554540000     -4.0574480000                 
H       -1.5483160000     -3.7945180000     -3.1045320000                 
C       -0.9445200000      0.9995150000     -1.1020260000                 
C       -1.1526260000      1.9314750000     -0.0119530000                 
H       -1.9618600000      1.6762020000      0.6711810000                 
C       -0.4204280000      3.0291570000      0.2684790000                 
H        0.4112000000      3.3039340000     -0.3767090000                 
C       -0.6396750000      3.9059810000      1.4598660000                 
H        0.2702740000      3.9488130000      2.0720700000                 
H       -0.8661370000      4.9381500000      1.1620820000                 
H       -1.4535220000      3.5386670000      2.0910950000                 
C        1.7795810000      1.1819940000      2.0951350000                 
C        0.7729710000      0.2590190000      2.4181660000                 
C        0.5611470000     -0.8267320000      1.5444480000                 
C        1.2999700000     -0.9546070000      0.3751510000                 
C        2.2795980000      0.0039780000      0.0452130000                 
C        2.5170350000      1.0612800000      0.9189540000                 
H        1.9951600000      2.0043510000      2.7690490000                 
H       -0.2107650000     -1.5517190000      1.7776350000                 
H        3.2916620000      1.7764310000      0.6625430000                 
O        2.9896900000     -0.1015160000     -1.1097250000                 
H        2.6265730000     -0.8559890000     -1.6003080000                 
O        1.1621650000     -1.9451010000     -0.5623620000                 
C        0.3377900000     -3.0649800000     -0.2591580000                 
H       -0.7112800000     -2.7730120000     -0.1469450000                 
H        0.4272240000     -3.7372970000     -1.1132190000                 
H        0.6828670000     -3.5702950000      0.6514200000                 
C       -0.0826580000      0.3831480000      3.6060800000                 
H       -0.6565310000     -0.5101850000      3.8576110000                 
C       -0.2494970000      1.4685010000      4.3767550000                 
H        0.2842460000      2.3862420000      4.1330430000                 
C       -1.1414650000      1.5301420000      5.5811180000                 
H       -1.9009600000      2.3160450000      5.4760920000                 
H       -1.6581890000      0.5802600000      5.7505100000                 
H       -0.5706460000      1.7698050000      6.4879640000                 

47
 TS-A5
C       -4.3509000000     -4.5569530000     -1.9964380000                 
C       -4.4644170000     -5.6671350000     -2.7767720000                 
C       -3.4197780000     -5.9973660000     -3.7781960000                 
C       -2.3657230000     -4.9941720000     -3.9373290000                 
C       -2.2686910000     -3.9007710000     -3.1404420000                 
H       -5.1085120000     -4.3849200000     -1.2369960000                 
H       -1.6344340000     -5.2051680000     -4.7115960000                 
H       -1.4420570000     -3.2123740000     -3.2729100000                 
O       -3.4117600000     -7.0597820000     -4.4181320000                 
O       -5.4922670000     -6.5253800000     -2.5207280000                 
C       -6.1763230000     -7.1231960000     -3.6328630000                 
H       -7.0779500000     -7.5724790000     -3.2108070000                 
H       -6.4658950000     -6.3619110000     -4.3679400000                 
H       -5.5592950000     -7.8771810000     -4.1213290000                 
C       -3.2311530000     -3.6496570000     -2.0896090000                 
C       -3.0935510000     -2.6301820000     -1.1673740000                 
H       -3.8759650000     -2.5456150000     -0.4142380000                 
C       -1.9420080000     -1.7759120000     -0.9757730000                 
H       -1.3144780000     -1.6587400000     -1.8602700000                 
C       -2.2179790000     -0.4472970000     -0.2867530000                 
H       -1.2905580000      0.0801580000     -0.0415950000                 
H       -2.8110630000      0.2052890000     -0.9364560000                 
H       -2.7811560000     -0.5940230000      0.6405170000                 
C       -1.3283170000     -2.9758010000      1.3789400000                 
C       -1.8574990000     -4.2284380000      1.6153200000                 
C       -1.5854200000     -5.2820730000      0.6920170000                 
C       -0.7601930000     -5.0674860000     -0.4141180000                 
C       -0.2465640000     -3.7966810000     -0.6635150000                 
C       -0.6995980000     -2.6560620000      0.1020560000                 
H       -1.4608330000     -2.1792650000      2.1022220000                 
H       -2.0113800000     -6.2624010000      0.8693880000                 
H        0.0290570000     -1.8439120000      0.1285240000                 
O        0.5631180000     -3.5592890000     -1.7267980000                 
H        0.6298670000     -4.3968140000     -2.2171870000                 
O       -0.3709630000     -6.0203350000     -1.3214280000                 
C       -1.1398390000     -7.2215800000     -1.3989500000                 
H       -2.2114730000     -7.0017080000     -1.4355810000                 
H       -0.8465700000     -7.7133600000     -2.3264820000                 
H       -0.9257680000     -7.8801360000     -0.5483010000                 
C       -2.6699780000     -4.5392430000      2.8045510000                 
H       -2.6770430000     -5.5850850000      3.1137260000                 
C       -3.4081650000     -3.6651130000      3.5025400000                 
H       -3.4491720000     -2.6266670000      3.1733800000                 
C       -4.2118120000     -4.0037590000      4.7221700000                 
H       -5.2725250000     -3.7608860000      4.5791670000                 
H       -4.1363330000     -5.0658120000      4.9745110000                 
H       -3.8741960000     -3.4246040000      5.5915320000                 

47
 int-10
C       -1.9157140000      0.0362750000     -1.0121540000                 
C       -2.0899310000     -1.0881830000     -1.7512570000                 
C       -1.0436600000     -1.5284890000     -2.7139390000                 
C        0.0908410000     -0.6100420000     -2.8825330000                 
C        0.2485970000      0.5003910000     -2.1285350000                 
H       -2.6770620000      0.2956980000     -0.2820990000                 
H        0.8215980000     -0.9061630000     -3.6287470000                 
H        1.1252120000      1.1233630000     -2.2612700000                 
O       -1.1006650000     -2.6039220000     -3.3196070000                 
O       -3.1822340000     -1.8633460000     -1.5022330000                 
C       -3.8953670000     -2.4132470000     -2.6211480000                 
H       -4.8304080000     -2.7976480000     -2.2083450000                 
H       -4.1236990000     -1.6341340000     -3.3593060000                 
H       -3.3288110000     -3.2110440000     -3.1013920000                 
C       -0.7245470000      0.8617530000     -1.1085120000                 
C       -0.5369640000      1.8867720000     -0.2281890000                 
H       -1.3212730000      2.0511890000      0.5092970000                 
C        0.6893000000      2.7176330000     -0.0457960000                 
H        1.2379960000      2.8247550000     -0.9866110000                 
C        0.3565670000      4.1120850000      0.4985630000                 
H        1.2676330000      4.6986280000      0.6541840000                 
H       -0.2836230000      4.6593520000     -0.1999780000                 
H       -0.1723290000      4.0473270000      1.4553920000                 
C        1.0613990000      1.5652660000      2.2363550000                 
C        0.6751320000      0.2737080000      2.4984990000                 
C        1.0833320000     -0.7869070000      1.6257720000                 
C        1.9185110000     -0.5142580000      0.5341520000                 
C        2.3060770000      0.7836000000      0.2490070000                 
C        1.7224850000      1.9551760000      0.9493610000                 
H        0.8230760000      2.3561470000      2.9390510000                 
H        0.7565900000     -1.7990050000      1.8292190000                 
H        2.5131510000      2.7009920000      1.1195570000                 
O        3.1270430000      1.0632160000     -0.8001140000                 
H        3.3227040000      0.2124930000     -1.2294680000                 
O        2.4406480000     -1.4586630000     -0.3233980000                 
C        1.7532770000     -2.7039470000     -0.4303620000                 
H        0.6809150000     -2.5520640000     -0.5926690000                 
H        2.1791040000     -3.2145850000     -1.2949300000                 
H        1.9066940000     -3.3204200000      0.4638150000                 
C       -0.1333630000     -0.0833420000      3.6796650000                 
H       -0.0041900000     -1.0995180000      4.0542740000                 
C       -1.0186320000      0.7138380000      4.2929550000                 
H       -1.1925110000      1.7130870000      3.8933540000                 
C       -1.8181700000      0.3363980000      5.5040490000                 
H       -2.8955270000      0.4119530000      5.3085960000                 
H       -1.6018070000     -0.6857840000      5.8292140000                 
H       -1.6059750000      1.0105830000      6.3441120000                 

50
 TS-B2
C        0.8375240000      0.0711400000      1.1754360000                 
H        0.6464180000      0.0799030000      2.2542980000                 
C       -0.5184370000      0.4056700000      0.4956340000                 
C       -1.5957110000     -0.5176240000      0.6636480000                 
C       -0.8977210000      1.7654350000      0.2361120000                 
H       -0.2350250000      0.0951590000     -0.7203070000                 
C       -2.9102020000     -0.1453870000      0.3307750000                 
C       -2.1975660000      2.1416930000     -0.0828360000                 
H       -0.1175190000      2.5145770000      0.2058570000                 
C       -3.2122920000      1.1554790000     -0.0192830000                 
O        0.0303080000     -0.4174280000     -1.9177710000                 
O       -1.2232610000     -1.0942400000     -2.1405470000                 
H       -1.7173500000     -0.4188240000     -2.6323280000                 
O       -1.3490280000     -1.7591600000      1.1025030000                 
H       -2.2008460000     -2.2320180000      1.0912910000                 
C        1.9252370000      1.1259560000      0.8732480000                 
H        2.0830000000      1.2256010000     -0.2055320000                 
H        1.6646140000      2.1062290000      1.2830110000                 
H        2.8691000000      0.8133810000      1.3253210000                 
C        1.3621520000     -1.2825410000      0.7622600000                 
H        1.1898270000     -1.5396520000     -0.2805910000                 
C        2.0701530000     -2.1470950000      1.5388820000                 
C        2.3744100000     -1.9053630000      2.9422310000                 
C        2.5556700000     -3.3905040000      0.9635750000                 
C        3.1015580000     -2.7858780000      3.6622900000                 
H        2.0123380000     -0.9959000000      3.4116310000                 
C        3.2874620000     -4.2902300000      1.6669430000                 
H        2.3349950000     -3.6040470000     -0.0781460000                 
C        3.6428520000     -4.0294960000      3.0872230000                 
H        3.3448950000     -2.6152200000      4.7064290000                 
O        4.3521120000     -4.7879500000      3.7540880000                 
O        3.7723170000     -5.3833370000      1.0133950000                 
C        3.6841890000     -6.6604240000      1.6631270000                 
H        3.9129980000     -7.3960070000      0.8889520000                 
H        4.3910750000     -6.7377970000      2.4892340000                 
H        2.6679700000     -6.8393020000      2.0370360000                 
H       -4.2418990000      1.4088260000     -0.2544890000                 
O       -3.8644250000     -1.1422310000      0.4308750000                 
C       -4.2533240000     -1.6937250000     -0.8441020000                 
H       -4.7523040000     -0.9335970000     -1.4566870000                 
H       -3.3788140000     -2.0782780000     -1.3796340000                 
H       -4.9553920000     -2.5005030000     -0.6276010000                 
C       -2.5579860000      3.5179480000     -0.4631160000                 
H       -3.6022440000      3.7879960000     -0.2989110000                 
C       -1.7390080000      4.4311400000     -1.0029870000                 
H       -0.7080100000      4.1537890000     -1.2174260000                 
C       -2.1552770000      5.8368140000     -1.3597420000                 
H       -2.5245050000      6.3825400000     -0.4837980000                 
H       -1.3222090000      6.4071810000     -1.7775980000                 
H       -2.9611630000      5.8386470000     -2.1032760000                 

46
 int-11
C       -2.8412160000      0.2004470000     -1.8742560000                 
C       -3.2206000000     -0.6107450000     -2.8935590000                 
C       -2.2098470000     -1.1390300000     -3.8510800000                 
C       -0.8269130000     -0.6832810000     -3.6359420000                 
C       -0.4710040000      0.1299180000     -2.6188950000                 
H       -3.6036180000      0.5480420000     -1.1828890000                 
H       -0.0996660000     -1.0713080000     -4.3424760000                 
H        0.5696520000      0.3991850000     -2.4746980000                 
O       -2.4943330000     -1.9228900000     -4.7604740000                 
O       -4.5228060000     -0.9993050000     -2.9511240000                 
C       -5.1576300000     -1.1547220000     -4.2296770000                 
H       -6.2299240000     -1.1418030000     -4.0207770000                 
H       -4.9106490000     -0.3227460000     -4.8989340000                 
H       -4.8688960000     -2.0904530000     -4.7080210000                 
C       -1.4642910000      0.6163630000     -1.6686650000                 
C       -1.1506400000      1.4294930000     -0.6221930000                 
H       -1.9583450000      1.7005040000      0.0582370000                 
C        0.2047540000      1.9804100000     -0.2527760000                 
H        0.8350160000      2.0198900000     -1.1428280000                 
C        0.0833500000      3.4137470000      0.2967380000                 
H        1.0681160000      3.8021240000      0.5711550000                 
H       -0.3550420000      4.0762200000     -0.4561890000                 
H       -0.5533100000      3.4518870000      1.1866420000                 
C        0.3894340000      0.8755890000      2.0450120000                 
C        0.9680980000     -0.0181230000      2.9549130000                 
C        2.0585600000     -0.7987810000      2.5207450000                 
C        2.5479630000     -0.6610930000      1.2289160000                 
C        1.9605140000      0.2535770000      0.3343610000                 
H       -0.4763390000      1.4544150000      2.3481070000                 
H        2.5154780000     -1.5006130000      3.2091180000                 
O        2.4575590000      0.3686000000     -0.9354830000                 
H        3.1820240000     -0.2716230000     -1.0139300000                 
O        3.6030280000     -1.3556290000      0.6852000000                 
C        4.2438600000     -2.3402360000      1.4845850000                 
H        3.5406960000     -3.1254150000      1.7892740000                 
H        5.0261170000     -2.7759240000      0.8617250000                 
H        4.6973060000     -1.8945380000      2.3788670000                 
C        0.4876840000     -0.1849400000      4.3346870000                 
H        0.8749790000     -1.0626390000      4.8540560000                 
C       -0.3450140000      0.6216800000      5.0083200000                 
H       -0.7250350000      1.5232930000      4.5287360000                 
C       -0.8071670000      0.3855530000      6.4152990000                 
H       -1.9001830000      0.2940740000      6.4639600000                 
H       -0.3737310000     -0.5272010000      6.8357620000                 
H       -0.5359930000      1.2241790000      7.0696980000                 
C        0.8730310000      1.0309010000      0.7411750000                 

46
 int-12
C       -1.3676700000     -0.5119700000     -2.8010190000                 
C       -1.4021840000     -0.2098570000     -4.1589350000                 
C       -0.2552070000      0.2965430000     -4.8034330000                 
C        0.9103320000      0.4940070000     -4.0701650000                 
C        0.9400890000      0.2019880000     -2.7053360000                 
H       -2.2436370000     -0.9157670000     -2.3053160000                 
H        1.7847160000      0.8763670000     -4.5859140000                 
H        1.8508580000      0.3482900000     -2.1353940000                 
O       -2.4836960000     -0.3655700000     -4.9940800000                 
C       -3.6891260000     -0.8733400000     -4.4420920000                 
H       -4.4083680000     -0.9105950000     -5.2613640000                 
H       -3.5489820000     -1.8831550000     -4.0355570000                 
H       -4.0737290000     -0.2173390000     -3.6504610000                 
C       -0.1922150000     -0.3011100000     -2.0634790000                 
C       -0.1996130000     -0.5461620000     -0.5797340000                 
H       -0.9478810000     -1.3143950000     -0.3276200000                 
C       -0.4746310000      0.7113880000      0.2946790000                 
H       -0.0605810000      1.5870800000     -0.2256090000                 
C       -1.9601290000      0.9484310000      0.5571230000                 
H       -2.1120310000      1.8407000000      1.1716840000                 
H       -2.4990750000      1.0946340000     -0.3851150000                 
H       -2.4032430000      0.0966250000      1.0838450000                 
C        0.4287970000      1.0115820000      2.7507880000                 
C        1.3952310000      0.5793300000      3.6854090000                 
C        2.2810890000     -0.4405670000      3.3057400000                 
C        2.2466600000     -1.0548120000      2.0458330000                 
C        1.2758420000     -0.6016940000      1.1480040000                 
H       -0.2621070000      1.8114590000      2.9957600000                 
H        3.0300690000     -0.8014720000      4.0041430000                 
O        3.1889120000     -2.0144430000      1.8074690000                 
C        2.9001450000     -3.0294610000      0.8438460000                 
H        2.8943420000     -2.6346270000     -0.1752610000                 
H        3.6941250000     -3.7709970000      0.9521150000                 
H        1.9305170000     -3.5015970000      1.0431500000                 
C        1.5114440000      1.1420020000      5.0385760000                 
H        2.3790890000      0.7987440000      5.6032690000                 
C        0.6789840000      2.0048040000      5.6393950000                 
H       -0.2079830000      2.3556010000      5.1127000000                 
C        0.8685580000      2.5433600000      7.0265510000                 
H        0.9487710000      3.6385000000      7.0213800000                 
H        0.0138960000      2.2975610000      7.6705450000                 
H        1.7721130000      2.1416640000      7.4957210000                 
O        1.0930260000     -1.0478410000     -0.1419760000                 
O       -0.2817350000      0.5838370000     -6.1345530000                 
H       -1.1722390000      0.3743240000     -6.4554330000                 
C        0.3811520000      0.4108990000      1.5064490000                 

34
 int-21
C        0.4882950000      1.8693040000     -0.2636380000                 
C        1.8719850000      2.0740360000     -0.3499160000                 
C        2.3893980000      3.3830030000     -0.2033610000                 
C        1.5238320000      4.4499050000      0.0238550000                 
C        0.1372720000      4.2425030000      0.1100410000                 
C       -0.3706940000      2.9501590000     -0.0348670000                 
H        0.0444020000      0.8870930000     -0.3687870000                 
H        3.4592150000      3.5355780000     -0.2709650000                 
H       -0.4935320000      5.1031450000      0.2877140000                 
O        1.9149280000      5.7473460000      0.1789500000                 
O       -1.6959520000      2.6376330000      0.0308150000                 
C       -2.6263420000      3.6867700000      0.2603940000                 
H       -3.6106660000      3.2169320000      0.2745500000                 
H       -2.4484080000      4.1820590000      1.2237250000                 
H       -2.5956430000      4.4374050000     -0.5399730000                 
C        3.3018180000      6.0460480000      0.1042450000                 
H        3.7201480000      5.7827560000     -0.8759470000                 
H        3.3853680000      7.1235080000      0.2525650000                 
H        3.8701060000      5.5284070000      0.8879580000                 
C        2.8185000000      0.9932940000     -0.5861190000                 
H        3.8601800000      1.3028760000     -0.6273580000                 
C        2.5247370000     -0.3301880000     -0.7551480000                 
H        1.4811000000     -0.6342340000     -0.7134250000                 
C        3.4556650000     -1.3942670000     -0.9876910000                 
C        2.9530890000     -2.7253020000     -1.1417190000                 
C        4.8740230000     -1.2023360000     -1.0760500000                 
C        3.7815920000     -3.7889950000     -1.3659740000                 
H        1.8783520000     -2.8785400000     -1.0759020000                 
C        5.7210350000     -2.2484460000     -1.2991530000                 
H        5.2823450000     -0.2029030000     -0.9628720000                 
C        5.2276120000     -3.6153350000     -1.4592550000                 
H        3.4005970000     -4.7983910000     -1.4828520000                 
H        6.7953090000     -2.1090420000     -1.3669130000                 
O        5.9983390000     -4.5739180000     -1.6632270000                 

63
 pre-TS-A8
C        1.0611260000      2.0872350000     -3.1220560000                 
C        1.9772560000      2.0034160000     -4.1338180000                 
C        3.3133200000      1.4643110000     -3.9023730000                 
C        3.5979410000      1.0251250000     -2.5377530000                 
C        2.6673270000      1.1147880000     -1.5424540000                 
H        0.0701620000      2.4897280000     -3.3184810000                 
H        4.5851650000      0.6096400000     -2.3590960000                 
H        2.8996040000      0.7239650000     -0.5575470000                 
O        4.1587770000      1.3715190000     -4.8145260000                 
C        1.3646980000      1.6608000000     -1.7907950000                 
C        0.3613320000      1.7834260000     -0.7769980000                 
H       -0.6191940000      2.0998080000     -1.1256610000                 
C        0.5372160000      1.5585850000      0.5578420000                 
H        1.5301550000      1.2985010000      0.9133900000                 
C       -0.9171990000     -1.6375630000      1.1237780000                 
C        1.2606510000     -1.8719530000      0.0422430000                 
C       -1.5361600000     -1.9797990000     -0.0800370000                 
H       -1.4839130000     -1.3690840000      2.0062990000                 
C        0.6572470000     -2.2664980000     -1.1747370000                 
C       -0.7458070000     -2.2916630000     -1.1869070000                 
H       -1.2762330000     -2.5689380000     -2.0907680000                 
C        0.4714350000     -1.5885840000      1.1606970000                 
H        0.9816050000     -1.2935300000      2.0713460000                 
O        2.6116650000     -1.6999460000      0.2615070000                 
H        3.1014680000     -1.9081850000     -0.5397690000                 
O       -2.8907850000     -2.0505310000     -0.2818730000                 
C       -3.7421150000     -1.7153600000      0.8028460000                 
H       -3.6269380000     -0.6674810000      1.1046760000                 
H       -4.7612030000     -1.8723470000      0.4441980000                 
H       -3.5676980000     -2.3631820000      1.6732230000                 
C        1.3662350000     -2.6988760000     -2.4852010000                 
C        2.9097510000     -2.7013040000     -2.4325920000                 
C        0.9340220000     -4.1459990000     -2.8273900000                 
C        0.9527890000     -1.7499890000     -3.6342050000                 
H        3.3182920000     -1.6929890000     -2.3007300000                 
H        3.2967730000     -3.3799210000     -1.6631410000                 
H        3.3043330000     -3.0586500000     -3.3884120000                 
H       -0.1465690000     -4.2293720000     -2.9646350000                 
H        1.4143680000     -4.4746140000     -3.7559300000                 
H        1.2229440000     -4.8367710000     -2.0284880000                 
H        1.2566850000     -0.7232220000     -3.4200420000                 
H        1.4303940000     -2.0581030000     -4.5710510000                 
H       -0.1282650000     -1.7529240000     -3.7948890000                 
H        1.7479290000      2.3281280000     -5.1435650000                 
C       -0.4861810000      1.6133640000      1.5903640000                 
C       -0.0713840000      1.4995380000      2.9370870000                 
C       -1.8514960000      1.7058370000      1.2964870000                 
C       -1.0198880000      1.4777100000      3.9562550000                 
H        0.9862490000      1.4204090000      3.1543100000                 
C       -2.7943880000      1.6762440000      2.3296560000                 
H       -2.2158170000      1.7503700000      0.2777890000                 
C       -2.3914130000      1.5628000000      3.6606250000                 
H       -3.0910870000      1.5292820000      4.4849360000                 
O       -4.0992470000      1.7268390000      1.9271720000                 
O       -0.7303950000      1.3668260000      5.2838000000                 
C        0.6325700000      1.2388380000      5.6660020000                 
H        1.2195240000      2.1183030000      5.3715320000                 
H        0.6326720000      1.1543570000      6.7534740000                 
H        1.0906090000      0.3400940000      5.2328930000                 
C       -5.1142850000      1.6747460000      2.9206520000                 
H       -6.0622470000      1.7273920000      2.3837270000                 
H       -5.0729980000      0.7380520000      3.4917650000                 
H       -5.0441140000      2.5214850000      3.6151400000                 

63
 TS-A8
C       -2.4012450000      1.0173930000      5.2911390000                 
C       -3.3915900000      1.2517320000      6.1850700000                 
C       -4.8093090000      1.1931830000      5.7986900000                 
C       -5.0668540000      0.8754720000      4.3844880000                 
C       -4.0637010000      0.6427630000      3.5022920000                 
H       -1.3601480000      1.0606970000      5.6043190000                 
H       -6.1100130000      0.8434180000      4.0837350000                 
H       -4.3012390000      0.4013150000      2.4718670000                 
O       -5.7257010000      1.3956300000      6.6031930000                 
C       -2.6696510000      0.6930860000      3.9016280000                 
C       -1.6160570000      0.4699370000      3.0434650000                 
H       -0.6223330000      0.5484630000      3.4759630000                 
C       -1.6926880000      0.0816790000      1.6475150000                 
H       -2.6711290000      0.2638280000      1.2056580000                 
C       -0.4076580000     -2.2961140000      1.9364740000                 
C       -2.8805530000     -2.2425100000      2.2049010000                 
C       -0.3199210000     -2.8323100000      3.1951580000                 
H        0.4562910000     -2.1228830000      1.3113030000                 
C       -2.7978400000     -2.8169050000      3.4727500000                 
C       -1.4920220000     -3.0500230000      3.9603390000                 
H       -1.3460980000     -3.4737800000      4.9462320000                 
C       -1.6913680000     -1.7787720000      1.4942510000                 
H       -1.8364860000     -1.7882570000      0.4134230000                 
O       -4.0162090000     -1.9417580000      1.5076770000                 
H       -4.7952880000     -2.1414030000      2.0401070000                 
O        0.8358920000     -3.2290040000      3.8100120000                 
C        2.0526180000     -3.0048830000      3.1126490000                 
H        2.1928570000     -1.9425130000      2.8713520000                 
H        2.8504450000     -3.3341100000      3.7799900000                 
H        2.0971770000     -3.5859580000      2.1818770000                 
C       -3.9664160000     -3.2743790000      4.3817050000                 
C       -5.3775620000     -2.9333720000      3.8548680000                 
C       -3.8936780000     -4.8108650000      4.5448780000                 
C       -3.8322940000     -2.5966270000      5.7660520000                 
H       -5.5202280000     -1.8532210000      3.7394300000                 
H       -5.6132060000     -3.4634050000      2.9227650000                 
H       -6.1248320000     -3.2633840000      4.5823600000                 
H       -2.9427980000     -5.1269270000      4.9816350000                 
H       -4.6976850000     -5.1613070000      5.2017100000                 
H       -3.9990880000     -5.3117130000      3.5766620000                 
H       -3.8620880000     -1.5092640000      5.6729930000                 
H       -4.6556670000     -2.9082580000      6.4175600000                 
H       -2.8990580000     -2.8642790000      6.2672510000                 
H       -3.1828810000      1.4876590000      7.2238030000                 
C       -0.5971750000      0.5370440000      0.7348430000                 
C       -0.9227690000      0.8112090000     -0.6077950000                 
C        0.7306380000      0.6245520000      1.1511690000                 
C        0.0820280000      1.1765540000     -1.5040540000                 
H       -1.9558970000      0.7385380000     -0.9247160000                 
C        1.7342500000      0.9860300000      0.2399590000                 
H        1.0288530000      0.4085320000      2.1694330000                 
C        1.4202470000      1.2665620000     -1.0881480000                 
H        2.1626530000      1.5531880000     -1.8207860000                 
O        2.9975220000      1.0261500000      0.7570160000                 
O       -0.1258380000      1.4690400000     -2.8210000000                 
C       -1.4525150000      1.4031630000     -3.3234590000                 
H       -2.1161020000      2.1106720000     -2.8095140000                 
H       -1.3881860000      1.6727730000     -4.3786280000                 
H       -1.8700720000      0.3916720000     -3.2340660000                 
C        4.0635950000      1.3974720000     -0.1049580000                 
H        4.9676960000      1.3709110000      0.5051460000                 
H        4.1713530000      0.6952390000     -0.9420440000                 
H        3.9267850000      2.4106730000     -0.5044110000                 

63
 int-22
C        0.4811120000      1.7778430000     -2.8299870000                 
C        1.3481840000      2.0274450000     -3.8352250000                 
C        2.7972170000      1.8104110000     -3.6763060000                 
C        3.2275950000      1.3136760000     -2.3551890000                 
C        2.3486990000      1.0671460000     -1.3578910000                 
H       -0.5854260000      1.9387310000     -2.9713750000                 
H        4.2949690000      1.1586990000     -2.2285540000                 
H        2.7046960000      0.6827910000     -0.4085210000                 
O        3.6008450000      2.0269770000     -4.5857980000                 
C        0.9163710000      1.2745040000     -1.5323290000                 
C       -0.0134940000      1.0086670000     -0.5712270000                 
H       -1.0519060000      1.1840740000     -0.8381420000                 
C        0.2301060000      0.4128030000      0.7706610000                 
H        1.2812610000      0.5205250000      1.0436700000                 
C       -1.4000380000     -1.5716040000      0.3939650000                 
C        1.0345330000     -1.8096230000     -0.1784690000                 
C       -1.6846720000     -2.0697510000     -0.8430480000                 
H       -2.1634740000     -1.3345030000      1.1211630000                 
C        0.7317330000     -2.3006830000     -1.4372000000                 
C       -0.6474300000     -2.3803580000     -1.7664070000                 
H       -0.9612390000     -2.7446900000     -2.7361420000                 
C        0.0049950000     -1.2100620000      0.7292440000                 
H        0.2472430000     -1.5037050000      1.7592690000                 
O        2.2728510000     -1.6900270000      0.3918250000                 
H        2.9511150000     -2.0018270000     -0.2185420000                 
O       -2.9403910000     -2.3425190000     -1.3186610000                 
C       -4.0366290000     -2.0285740000     -0.4750700000                 
H       -4.0530070000     -0.9619780000     -0.2118460000                 
H       -4.9370530000     -2.2763090000     -1.0394900000                 
H       -4.0164640000     -2.6182240000      0.4512560000                 
C        1.7235050000     -2.7882740000     -2.5231440000                 
C        3.2180030000     -2.6318240000     -2.1662720000                 
C        1.4705390000     -4.2874860000     -2.8042630000                 
C        1.4907060000     -1.9671940000     -3.8148940000                 
H        3.4870120000     -1.5862380000     -1.9805340000                 
H        3.5137610000     -3.2683650000     -1.3213120000                 
H        3.8288560000     -2.9611500000     -3.0120110000                 
H        0.4453050000     -4.4713430000     -3.1349190000                 
H        2.1454790000     -4.6465960000     -3.5893590000                 
H        1.6426110000     -4.8866430000     -1.9038220000                 
H        1.6562740000     -0.9023700000     -3.6339380000                 
H        2.1824240000     -2.2938910000     -4.5990180000                 
H        0.4755180000     -2.0864090000     -4.2002700000                 
H        1.0186210000      2.3936350000     -4.8023490000                 
C       -0.6048230000      1.0119200000      1.8883350000                 
C       -0.0036770000      1.1533360000      3.1520470000                 
C       -1.9418800000      1.3597240000      1.7186580000                 
C       -0.7510650000      1.6433260000      4.2238370000                 
H        1.0367700000      0.8787740000      3.2750560000                 
C       -2.6861600000      1.8512890000      2.8036320000                 
H       -2.4483250000      1.2566400000      0.7672140000                 
C       -2.0992770000      1.9978340000      4.0578720000                 
H       -2.6352060000      2.3767020000      4.9177740000                 
O       -3.9870130000      2.1549920000      2.5225060000                 
O       -0.2660990000      1.8217810000      5.4872040000                 
C        1.0909120000      1.4879580000      5.7401400000                 
H        1.7769710000      2.0909370000      5.1311480000                 
H        1.2623380000      1.7052480000      6.7954320000                 
H        1.2882100000      0.4241620000      5.5537170000                 
C       -4.7976790000      2.6672300000      3.5701340000                 
H       -5.7814550000      2.8420020000      3.1319980000                 
H       -4.8920220000      1.9508670000      4.3967780000                 
H       -4.4028970000      3.6138310000      3.9614180000                 

69
 pre-TS-A9
C       -2.0065340000      2.3216580000      1.3162410000                 
C       -3.2064010000      2.9639900000      1.1922330000                 
C       -3.5765390000      3.6408610000     -0.0445490000                 
C       -2.5724340000      3.6319910000     -1.1082920000                 
C       -1.3787020000      2.9873610000     -0.9601780000                 
H       -1.7746150000      1.7806260000      2.2292770000                 
H       -2.8340070000      4.1468630000     -2.0274690000                 
H       -0.6687610000      2.9842760000     -1.7817500000                 
O       -4.6939130000      4.1752800000     -0.2007700000                 
C       -1.0518940000      2.2931170000      0.2510870000                 
C        0.1431060000      1.5251910000      0.4274330000                 
H        0.2015180000      0.9909270000      1.3715930000                 
C        1.1529210000      1.3586430000     -0.4771970000                 
H        1.1038630000      1.8907470000     -1.4238480000                 
C        1.1172560000     -2.6328750000     -1.4663980000                 
C        0.0518540000     -1.7518200000     -1.7327130000                 
C        0.0560410000     -1.0839590000     -2.9716080000                 
C        1.1071430000     -1.2212540000     -3.8730220000                 
C        2.1872570000     -2.0451690000     -3.5499560000                 
C        2.1654550000     -2.7845240000     -2.3605870000                 
H        1.1354510000     -3.1942290000     -0.5384970000                 
H       -0.7624960000     -0.4096080000     -3.2102540000                 
H        2.9953990000     -3.4442700000     -2.1236120000                 
O        3.2487870000     -2.0922530000     -4.4151350000                 
H        4.0344800000     -2.3576300000     -3.9153340000                 
C       -0.9846140000     -1.4362990000     -0.7532320000                 
H       -1.8169550000     -0.8499100000     -1.1378770000                 
C       -0.9295530000     -1.6909050000      0.5699020000                 
H       -0.0532230000     -2.1956950000      0.9708420000                 
H        1.1250990000     -0.6723710000     -4.8087780000                 
H       -3.9449230000      2.9461020000      1.9865970000                 
C       -1.8877360000     -1.2272590000      1.5766950000                 
C       -1.4779810000     -1.2013850000      2.9137430000                 
C       -3.1674260000     -0.7397270000      1.2346570000                 
C       -2.3190950000     -0.6726920000      3.9052130000                 
H       -0.5028100000     -1.5749470000      3.2087440000                 
C       -3.9819570000     -0.1945790000      2.2223730000                 
H       -3.4949070000     -0.7681090000      0.2049370000                 
C       -3.5697050000     -0.1599770000      3.5669350000                 
H       -4.2457620000      0.2703550000      4.2934690000                 
C        2.2932160000      0.4662080000     -0.3371400000                 
C        3.2063790000      0.3870260000     -1.4125960000                 
C        2.4804620000     -0.3565520000      0.7828140000                 
C        4.2548430000     -0.5249890000     -1.3658610000                 
H        3.0374810000      0.9950900000     -2.2915310000                 
C        3.5492820000     -1.2566380000      0.8224910000                 
H        1.8010880000     -0.3405960000      1.6256180000                 
C        4.4476960000     -1.3445500000     -0.2441710000                 
H        5.2811150000     -2.0342910000     -0.2526910000                 
O       -5.2043240000      0.3647930000      1.9947840000                 
O       -1.8147480000     -0.6960520000      5.1731330000                 
O        5.1393620000     -0.7350570000     -2.3937500000                 
O        3.6230210000     -2.0229270000      1.9496830000                 
C        5.1746440000      0.2279540000     -3.4484240000                 
H        4.2669990000      0.1822090000     -4.0587580000                 
H        5.3128830000      1.2411110000     -3.0529500000                 
H        6.0330080000     -0.0403020000     -4.0665590000                 
C        4.6725390000     -2.9739040000      2.0508830000                 
H        4.5389130000     -3.4682200000      3.0140550000                 
H        4.6189820000     -3.7234860000      1.2500710000                 
H        5.6593080000     -2.4935510000      2.0252360000                 
C       -2.6077490000     -0.1543380000      6.2192160000                 
H       -3.5581140000     -0.6928970000      6.3280130000                 
H       -2.0221180000     -0.2704210000      7.1323700000                 
H       -2.8181790000      0.9111290000      6.0574910000                 
C       -5.6648160000      0.4637320000      0.6511540000                 
H       -4.9745400000      1.0496250000      0.0339700000                 
H       -5.8097150000     -0.5274990000      0.2026000000                 
H       -6.6223310000      0.9828460000      0.7016310000                 

69
 TS-A9
C       -2.0065340000      2.3216580000      1.3162410000                 
C       -3.2064010000      2.9639900000      1.1922330000                 
C       -3.5765390000      3.6408610000     -0.0445490000                 
C       -2.5724340000      3.6319910000     -1.1082920000                 
C       -1.3787020000      2.9873610000     -0.9601780000                 
H       -1.7746150000      1.7806260000      2.2292770000                 
H       -2.8340070000      4.1468630000     -2.0274690000                 
H       -0.6687610000      2.9842760000     -1.7817500000                 
O       -4.6939130000      4.1752800000     -0.2007700000                 
C       -1.0518940000      2.2931170000      0.2510870000                 
C        0.1431060000      1.5251910000      0.4274330000                 
H        0.2015180000      0.9909270000      1.3715930000                 
C        1.1529210000      1.3586430000     -0.4771970000                 
H        1.1038630000      1.8907470000     -1.4238480000                 
C        1.1172560000     -2.6328750000     -1.4663980000                 
C        0.0518540000     -1.7518200000     -1.7327130000                 
C        0.0560410000     -1.0839590000     -2.9716080000                 
C        1.1071430000     -1.2212540000     -3.8730220000                 
C        2.1872570000     -2.0451690000     -3.5499560000                 
C        2.1654550000     -2.7845240000     -2.3605870000                 
H        1.1354510000     -3.1942290000     -0.5384970000                 
H       -0.7624960000     -0.4096080000     -3.2102540000                 
H        2.9953990000     -3.4442700000     -2.1236120000                 
O        3.2487870000     -2.0922530000     -4.4151350000                 
H        4.0344800000     -2.3576300000     -3.9153340000                 
C       -0.9846140000     -1.4362990000     -0.7532320000                 
H       -1.8169550000     -0.8499100000     -1.1378770000                 
C       -0.9295530000     -1.6909050000      0.5699020000                 
H       -0.0532230000     -2.1956950000      0.9708420000                 
H        1.1250990000     -0.6723710000     -4.8087780000                 
H       -3.9449230000      2.9461020000      1.9865970000                 
C       -1.8877360000     -1.2272590000      1.5766950000                 
C       -1.4779810000     -1.2013850000      2.9137430000                 
C       -3.1674260000     -0.7397270000      1.2346570000                 
C       -2.3190950000     -0.6726920000      3.9052130000                 
H       -0.5028100000     -1.5749470000      3.2087440000                 
C       -3.9819570000     -0.1945790000      2.2223730000                 
H       -3.4949070000     -0.7681090000      0.2049370000                 
C       -3.5697050000     -0.1599770000      3.5669350000                 
H       -4.2457620000      0.2703550000      4.2934690000                 
C        2.2932160000      0.4662080000     -0.3371400000                 
C        3.2063790000      0.3870260000     -1.4125960000                 
C        2.4804620000     -0.3565520000      0.7828140000                 
C        4.2548430000     -0.5249890000     -1.3658610000                 
H        3.0374810000      0.9950900000     -2.2915310000                 
C        3.5492820000     -1.2566380000      0.8224910000                 
H        1.8010880000     -0.3405960000      1.6256180000                 
C        4.4476960000     -1.3445500000     -0.2441710000                 
H        5.2811150000     -2.0342910000     -0.2526910000                 
O       -5.2043240000      0.3647930000      1.9947840000                 
O       -1.8147480000     -0.6960520000      5.1731330000                 
O        5.1393620000     -0.7350570000     -2.3937500000                 
O        3.6230210000     -2.0229270000      1.9496830000                 
C        5.1746440000      0.2279540000     -3.4484240000                 
H        4.2669990000      0.1822090000     -4.0587580000                 
H        5.3128830000      1.2411110000     -3.0529500000                 
H        6.0330080000     -0.0403020000     -4.0665590000                 
C        4.6725390000     -2.9739040000      2.0508830000                 
H        4.5389130000     -3.4682200000      3.0140550000                 
H        4.6189820000     -3.7234860000      1.2500710000                 
H        5.6593080000     -2.4935510000      2.0252360000                 
C       -2.6077490000     -0.1543380000      6.2192160000                 
H       -3.5581140000     -0.6928970000      6.3280130000                 
H       -2.0221180000     -0.2704210000      7.1323700000                 
H       -2.8181790000      0.9111290000      6.0574910000                 
C       -5.6648160000      0.4637320000      0.6511540000                 
H       -4.9745400000      1.0496250000      0.0339700000                 
H       -5.8097150000     -0.5274990000      0.2026000000                 
H       -6.6223310000      0.9828460000      0.7016310000                 

69
 int-23
C       -0.7054390000      3.8920350000     -2.1275670000                 
C       -0.4635660000      5.2190060000     -2.1566710000                 
C        0.8810150000      5.7509400000     -2.4479840000                 
C        1.9359060000      4.7451290000     -2.6931390000                 
C        1.6793150000      3.4207760000     -2.6663040000                 
H       -1.7028510000      3.5150430000     -1.9125780000                 
H        2.9296400000      5.1350120000     -2.8905870000                 
H        2.4812110000      2.7067150000     -2.8284830000                 
O        1.1161830000      6.9594690000     -2.4829410000                 
C        0.3412820000      2.9085470000     -2.3878110000                 
C        0.0454200000      1.5830380000     -2.3557820000                 
H       -0.9717520000      1.2950220000     -2.1035990000                 
C        1.0095600000      0.4574850000     -2.6252870000                 
H        1.6068140000      0.7106320000     -3.5113550000                 
C       -0.4525760000     -1.4521400000     -1.7713100000                 
C       -1.8049280000     -1.3364300000     -1.5271610000                 
C       -2.6641820000     -0.9115510000     -2.5830980000                 
C       -2.1382290000     -0.6000910000     -3.8574830000                 
C       -0.7861260000     -0.6198330000     -4.0829930000                 
C        0.2065320000     -0.8868750000     -2.9883710000                 
H        0.1998950000     -1.8742190000     -1.0179180000                 
H       -3.7330910000     -0.8392780000     -2.4106730000                 
H        0.9821060000     -1.5824030000     -3.3528270000                 
O       -0.3100340000     -0.3010050000     -5.3218180000                 
H        0.6398890000     -0.4735630000     -5.3554990000                 
C       -2.3522340000     -1.6190320000     -0.1903420000                 
H       -3.3941230000     -1.9308790000     -0.1356870000                 
C       -1.6298580000     -1.4321820000      0.9325240000                 
H       -0.6249260000     -1.0347010000      0.8159970000                 
H       -2.7960460000     -0.3375840000     -4.6799460000                 
H       -1.2411230000      5.9523770000     -1.9682050000                 
C       -2.0117820000     -1.6514540000      2.3277660000                 
C       -1.1395000000     -1.1627870000      3.3035060000                 
C       -3.1906440000     -2.3236800000      2.7156210000                 
C       -1.4285590000     -1.3335560000      4.6629660000                 
H       -0.2383260000     -0.6328470000      3.0175670000                 
C       -3.4682370000     -2.4807740000      4.0709420000                 
H       -3.8532970000     -2.7232920000      1.9596440000                 
C       -2.5916620000     -1.9900530000      5.0572320000                 
H       -2.8567920000     -2.1495050000      6.0939650000                 
C        1.9653550000      0.1867150000     -1.4699540000                 
C        3.2155580000     -0.3968090000     -1.7356930000                 
C        1.5619730000      0.4035620000     -0.1567990000                 
C        4.0397850000     -0.7651180000     -0.6689340000                 
H        3.5213450000     -0.5588090000     -2.7624520000                 
C        2.3825120000     -0.0009560000      0.9081790000                 
H        0.6072580000      0.8607110000      0.0718440000                 
C        3.6255240000     -0.5789050000      0.6600670000                 
H        4.2952970000     -0.8900860000      1.4506770000                 
O       -4.5741000000     -3.1131040000      4.5668150000                 
O       -0.4984100000     -0.8199900000      5.5258370000                 
O        5.2760690000     -1.3267900000     -0.8063460000                 
O        1.8594690000      0.2006940000      2.1519240000                 
C        5.7712140000     -1.5535540000     -2.1171350000                 
H        5.1332940000     -2.2505980000     -2.6767020000                 
H        5.8622530000     -0.6175160000     -2.6837630000                 
H        6.7609500000     -1.9952240000     -1.9930260000                 
C        2.5645300000     -0.3039790000      3.2823460000                 
H        1.9076890000     -0.1462410000      4.1391740000                 
H        2.7662590000     -1.3774350000      3.1791480000                 
H        3.5111260000      0.2298290000      3.4331190000                 
C       -0.7382200000     -0.9468100000      6.9196490000                 
H       -0.7904680000     -1.9994060000      7.2276310000                 
H        0.1067880000     -0.4683240000      7.4171390000                 
H       -1.6660600000     -0.4415510000      7.2177780000                 
C       -5.5149230000     -3.6395810000      3.6440760000                 
H       -5.9409370000     -2.8538650000      3.0062020000                 
H       -5.0684290000     -4.4136780000      3.0059670000                 
H       -6.3097840000     -4.0846190000      4.2446980000                 

35
 int-13
Ti      -0.8456280000     -0.8659870000     -0.4827690000                 
O       -0.2704340000     -2.0682770000     -1.8924960000                 
O       -2.5940890000     -0.9632010000     -1.7152560000                 
Ti      -1.7059320000     -2.1668110000     -2.9138550000                 
O       -1.4850960000     -1.6404010000     -4.4326290000                 
O       -1.1681880000     -1.5820500000      0.9401170000                 
O       -1.0537040000      1.0387700000     -0.4723870000                 
H       -2.9987140000     -0.1030440000     -1.8983740000                 
C        0.1784820000      1.1479010000      0.0914950000                 
C        0.4012180000      1.4949520000      1.4656940000                 
C        1.2746180000      0.7647880000     -0.7182310000                 
C        1.7152670000      1.4235950000      1.9130610000                 
C        2.5827720000      0.6842690000     -0.2254570000                 
H        1.0903300000      0.5948580000     -1.7773860000                 
C        2.7981960000      1.0202720000      1.1082400000                 
H        1.9540950000      1.6575490000      2.9443990000                 
H        3.3868120000      0.3842430000     -0.8851870000                 
O        4.0050660000      0.9989550000      1.7363600000                 
C        5.1393820000      0.5766840000      0.9915370000                 
H        5.9843160000      0.6173530000      1.6802140000                 
H        5.0199740000     -0.4510130000      0.6241820000                 
H        5.3341220000      1.2428450000      0.1407140000                 
C       -0.6960530000      1.8862480000      2.4777670000                 
C       -2.0977220000      2.0851150000      1.8638450000                 
C       -0.7935780000      0.7579490000      3.5343560000                 
C       -0.3027230000      3.2166260000      3.1655070000                 
H       -2.0882230000      2.8153410000      1.0513310000                 
H       -2.5027440000      1.1511200000      1.4741620000                 
H       -2.7698980000      2.4498360000      2.6486930000                 
H        0.1473960000      0.6324380000      4.0793980000                 
H       -1.5754230000      0.9984560000      4.2638130000                 
H       -1.0423740000     -0.1918120000      3.0518070000                 
H       -1.0692570000      3.4928580000      3.8972200000                 
H        0.6490790000      3.1507120000      3.6995760000                 
H       -0.2241140000      4.0272380000      2.4332520000                                 

35
 TS-E2
Ti       1.0557410000     -0.7796060000     -0.0881850000                 
O        2.0190350000     -2.1664070000     -0.9028700000                 
O        0.4649100000     -0.4843190000     -2.0339600000                 
Ti       1.5625920000     -1.8431420000     -2.6234320000                 
O        2.8078750000     -1.3023090000     -3.5273270000                 
O        0.0016450000     -1.2937220000      1.0313990000                 
O        0.8999530000      1.2629350000     -0.5615340000                 
H        0.6962200000      0.6523960000     -1.5684940000                 
C        2.2014470000      1.2937270000     -0.0989720000                 
C        2.4753790000      1.5012160000      1.2888020000                 
C        3.2467600000      1.0023720000     -1.0036860000                 
C        3.8118680000      1.3269620000      1.6765460000                 
C        4.5599360000      0.8641370000     -0.5804530000                 
H        3.0046180000      0.8523000000     -2.0510680000                 
C        4.8430500000      1.0127400000      0.7848290000                 
H        4.0949490000      1.4510720000      2.7149640000                 
H        5.3257080000      0.6203110000     -1.3052310000                 
O        6.0751810000      0.8802720000      1.3384110000                 
C        7.1639600000      0.5311310000      0.4897610000                 
H        8.0377250000      0.4621830000      1.1386250000                 
H        6.9971910000     -0.4367360000      0.0005060000                 
H        7.3406380000      1.2985520000     -0.2745780000                 
C        1.4688900000      1.9603210000      2.3744880000                 
C        0.0361310000      2.2357420000      1.8702100000                 
C        1.3859260000      0.8812130000      3.4810410000                 
C        2.0020210000      3.2856560000      2.9789590000                 
H        0.0220150000      2.9660170000      1.0587690000                 
H       -0.4614660000      1.3287400000      1.5248540000                 
H       -0.5464850000      2.6387570000      2.7054510000                 
H        2.3612830000      0.6738890000      3.9314540000                 
H        0.7167720000      1.2229160000      4.2778830000                 
H        0.9814880000     -0.0524850000      3.0772110000                 
H        1.3100840000      3.6392330000      3.7501300000                 
H        2.9846390000      3.1713620000      3.4441820000                 
H        2.0789790000      4.0614710000      2.2101780000                 

35
 int-14
Ti      -0.8456280000     -0.8659870000     -0.4827690000                 
O       -0.2704340000     -2.0682770000     -1.8924960000                 
O       -2.5940890000     -0.9632010000     -1.7152560000                 
Ti      -1.7059320000     -2.1668110000     -2.9138550000                 
O       -1.4850960000     -1.6404010000     -4.4326290000                 
O       -1.1681880000     -1.5820500000      0.9401170000                 
O       -1.0537040000      1.0387700000     -0.4723870000                 
H       -2.9987140000     -0.1030440000     -1.8983740000                 
C        0.1784820000      1.1479010000      0.0914950000                 
C        0.4012180000      1.4949520000      1.4656940000                 
C        1.2746180000      0.7647880000     -0.7182310000                 
C        1.7152670000      1.4235950000      1.9130610000                 
C        2.5827720000      0.6842690000     -0.2254570000                 
H        1.0903300000      0.5948580000     -1.7773860000                 
C        2.7981960000      1.0202720000      1.1082400000                 
H        1.9540950000      1.6575490000      2.9443990000                 
H        3.3868120000      0.3842430000     -0.8851870000                 
O        4.0050660000      0.9989550000      1.7363600000                 
C        5.1393820000      0.5766840000      0.9915370000                 
H        5.9843160000      0.6173530000      1.6802140000                 
H        5.0199740000     -0.4510130000      0.6241820000                 
H        5.3341220000      1.2428450000      0.1407140000                 
C       -0.6960530000      1.8862480000      2.4777670000                 
C       -2.0977220000      2.0851150000      1.8638450000                 
C       -0.7935780000      0.7579490000      3.5343560000                 
C       -0.3027230000      3.2166260000      3.1655070000                 
H       -2.0882230000      2.8153410000      1.0513310000                 
H       -2.5027440000      1.1511200000      1.4741620000                 
H       -2.7698980000      2.4498360000      2.6486930000                 
H        0.1473960000      0.6324380000      4.0793980000                 
H       -1.5754230000      0.9984560000      4.2638130000                 
H       -1.0423740000     -0.1918120000      3.0518070000                 
H       -1.0692570000      3.4928580000      3.8972200000                 
H        0.6490790000      3.1507120000      3.6995760000                 
H       -0.2241140000      4.0272380000      2.4332520000                 

28
 int-15
C       -0.4951240000     -1.0949650000      0.1761380000                 
C        0.8695700000     -1.2015600000      0.0302380000                 
C        1.6467870000      0.0464760000     -0.0919410000                 
C        0.9168660000      1.2992090000     -0.0495310000                 
C       -0.4492750000      1.3621160000      0.0977820000                 
C       -1.1662060000      0.1532020000      0.2121290000                 
H       -1.1263950000     -1.9698290000      0.2712360000                 
H        1.5174100000      2.1981550000     -0.1419320000                 
H       -0.9545930000      2.3202140000      0.1243600000                 
O        2.8968990000      0.0667010000     -0.2292190000                 
C        1.5886760000     -2.5534660000     -0.0081070000                 
C        2.3314760000     -2.7029230000     -1.3591570000                 
C        2.6070680000     -2.6278410000      1.1567180000                 
C        0.6101130000     -3.7340590000      0.1343860000                 
H        1.6253750000     -2.6616750000     -2.1957880000                 
H        3.0721140000     -1.9133690000     -1.4858470000                 
H        2.8406730000     -3.6725370000     -1.3946800000                 
H        2.0983560000     -2.5331000000      2.1223680000                 
H        3.1182930000     -3.5968620000      1.1381690000                 
H        3.3523710000     -1.8368840000      1.0736530000                 
H        1.1702550000     -4.6735550000      0.1013120000                 
H        0.0701560000     -3.7064770000      1.0869610000                 
H       -0.1230340000     -3.7595250000     -0.6789790000                 
O       -2.5079560000      0.0678680000      0.3611090000                 
C       -3.2767190000      1.2674940000      0.4086650000                 
H       -3.1781840000      1.8419120000     -0.5200950000                 
H       -4.3129840000      0.9516520000      0.5310760000                 
H       -2.9844610000      1.8956120000      1.2585540000                 

52
 pre-TS-A4
C        0.3579420000      2.2771930000     -1.1425280000                 
C        0.8510550000      3.2626790000     -0.2959740000                 
C        0.2467810000      3.4935190000      0.9568520000                 
C       -0.8407200000      2.7165190000      1.3413910000                 
C       -1.3344150000      1.7282230000      0.4915810000                 
H        0.8186250000      2.1038540000     -2.1088000000                 
H       -1.2692860000      2.8773500000      2.3245010000                 
H       -2.1478890000      1.0976810000      0.8320680000                 
O        1.9257050000      4.0844180000     -0.5510190000                 
C        2.6728330000      3.8580630000     -1.7359360000                 
H        3.4948160000      4.5753160000     -1.7212170000                 
H        3.0785020000      2.8383740000     -1.7631210000                 
H        2.0629570000      4.0254990000     -2.6330940000                 
C       -0.7581080000      1.5014580000     -0.7660560000                 
C       -1.2753070000      0.4931710000     -1.7026620000                 
H       -0.5505530000      0.0823580000     -2.4070730000                 
C       -2.5450110000      0.0718710000     -1.7786430000                 
H       -3.2876520000      0.5067000000     -1.1109310000                 
C       -3.0475560000     -0.9574870000     -2.7454440000                 
H       -3.7482500000     -0.5211500000     -3.4696510000                 
H       -2.2270650000     -1.4228310000     -3.3009890000                 
H       -3.5977880000     -1.7488360000     -2.2209470000                 
C       -2.0217230000     -2.8930840000      0.0444820000                 
C       -0.7992280000     -1.5663310000      1.7496220000                 
C       -0.8160230000     -3.0316150000     -0.6717260000                 
H       -2.9437160000     -3.3304620000     -0.3193350000                 
C        0.4554020000     -1.7652560000      0.9999340000                 
C        0.3870180000     -2.4653790000     -0.1840040000                 
H        1.2668880000     -2.6419720000     -0.7900910000                 
C       -2.0061290000     -2.1647410000      1.2102570000                 
H       -2.9086310000     -2.0102570000      1.7925350000                 
O       -0.6912410000     -3.7010150000     -1.8427100000                 
C       -1.7910540000     -4.4724410000     -2.3212790000                 
H       -2.6405690000     -3.8367280000     -2.5915260000                 
H       -1.4278310000     -4.9853560000     -3.2123930000                 
H       -2.1091230000     -5.2126090000     -1.5776120000                 
C        1.7791820000     -1.2477060000      1.5715810000                 
C        2.0334410000     -1.9396940000      2.9344560000                 
C        2.9680410000     -1.5583420000      0.6431170000                 
C        1.7185420000      0.2841040000      1.7727350000                 
H        1.2380620000     -1.7040060000      3.6422420000                 
H        2.0903580000     -3.0275690000      2.8162620000                 
H        2.9861990000     -1.5940200000      3.3509810000                 
H        2.8531140000     -1.0811150000     -0.3363670000                 
H        3.8873130000     -1.1702480000      1.0925500000                 
H        3.1052630000     -2.6344830000      0.4912940000                 
H        2.6683630000      0.6355750000      2.1920880000                 
H        1.5560960000      0.7932870000      0.8200540000                 
H        0.9123720000      0.5604230000      2.4496220000                 
O        0.7345410000      4.4519130000      1.7927040000                 
H        1.5027340000      4.8482890000      1.3537920000                 
O       -0.8634110000     -0.9180060000      2.8251030000                                

52
 TS-A4
C        0.1533210000      2.1140450000     -1.2295380000                 
C        0.9107940000      3.1324780000     -0.6799490000                 
C        0.5702860000      3.6765380000      0.5809830000                 
C       -0.5309430000      3.1698400000      1.2690920000                 
C       -1.2886840000      2.1420270000      0.7249160000                 
H        0.4145070000      1.6950780000     -2.1946330000                 
H       -0.7684330000      3.5904100000      2.2401090000                 
H       -2.1200460000      1.7469240000      1.2951140000                 
O        2.0198570000      3.7157240000     -1.2446600000                 
C        2.5054660000      3.1821290000     -2.4683320000                 
H        3.4012590000      3.7530140000     -2.7161700000                 
H        2.7646790000      2.1209230000     -2.3635370000                 
H        1.7687160000      3.2951280000     -3.2737500000                 
C       -0.9730740000      1.5876930000     -0.5385080000                 
C       -1.7521870000      0.5631100000     -1.1683470000                 
H       -1.4590160000      0.2913450000     -2.1818900000                 
C       -2.8069690000     -0.1776300000     -0.5966900000                 
H       -3.1613680000      0.1622600000      0.3746820000                 
C       -3.9004020000     -0.6744670000     -1.5232870000                 
H       -4.5421430000      0.1623470000     -1.8229220000                 
H       -3.4777620000     -1.1099940000     -2.4340190000                 
H       -4.5352070000     -1.4272140000     -1.0459750000                 
C       -1.7302830000     -2.7722080000     -0.9345300000                 
C       -1.0866760000     -1.4539540000      1.1357220000                 
C       -0.4066160000     -2.8515010000     -1.2646710000                 
H       -2.5031910000     -3.2522280000     -1.5215910000                 
C        0.3357610000     -1.6310470000      0.7617290000                 
C        0.6012700000     -2.2677910000     -0.4174080000                 
H        1.6200200000     -2.4205890000     -0.7544140000                 
C       -2.1045930000     -1.9361330000      0.1709790000                 
H       -3.0582510000     -2.1420460000      0.6508650000                 
O        0.1169720000     -3.5078470000     -2.3427070000                 
C       -0.7944790000     -4.1370860000     -3.2287890000                 
H       -1.5024680000     -3.4140040000     -3.6568600000                 
H       -0.1933240000     -4.5734810000     -4.0278080000                 
H       -1.3616060000     -4.9314500000     -2.7256440000                 
C        1.4441860000     -1.1818310000      1.7224080000                 
C        1.2975270000     -1.9699970000      3.0479880000                 
C        2.8474770000     -1.4578480000      1.1515060000                 
C        1.3361930000      0.3311930000      2.0113200000                 
H        0.3300310000     -1.7715560000      3.5105670000                 
H        1.3898430000     -3.0476080000      2.8725840000                 
H        2.0874910000     -1.6713200000      3.7466490000                 
H        3.0182570000     -0.9158320000      0.2145360000                 
H        3.6023790000     -1.1213090000      1.8689990000                 
H        3.0181650000     -2.5245450000      0.9703070000                 
H        2.1356160000      0.6354240000      2.6968520000                 
H        1.4385690000      0.9113210000      1.0901240000                 
H        0.3763580000      0.5737070000      2.4628510000                 
O        1.3089710000      4.6808130000      1.1180810000                 
H        2.0294000000      4.8714890000      0.4969790000                 
O       -1.4586070000     -0.8885350000      2.1791090000  

52
 int-16
C        0.2493170000      2.0904280000     -1.1749740000                 
C        0.9477710000      3.1626050000     -0.6587480000                 
C        0.5918310000      3.7198750000      0.5949430000                 
C       -0.4735800000      3.1690230000      1.3069300000                 
C       -1.1788400000      2.0872920000      0.8009300000                 
H        0.5254350000      1.6633290000     -2.1322930000                 
H       -0.7248860000      3.6014460000      2.2696340000                 
H       -1.9750910000      1.6585510000      1.3964110000                 
O        2.0153080000      3.7972360000     -1.2504860000                 
C        2.4922860000      3.2887980000     -2.4871280000                 
H        3.3427730000      3.9122380000     -2.7665960000                 
H        2.8201400000      2.2459650000     -2.3888540000                 
H        1.7235680000      3.3511330000     -3.2679300000                 
C       -0.8448660000      1.5060870000     -0.4569400000                 
C       -1.5143310000      0.3962490000     -1.0123240000                 
H       -1.1608040000      0.0277240000     -1.9735060000                 
C       -2.5963100000     -0.4152530000     -0.3676480000                 
H       -2.9385780000      0.0681490000      0.5512460000                 
C       -3.8064580000     -0.5860090000     -1.3008940000                 
H       -4.2643130000      0.3867300000     -1.5030250000                 
H       -3.5128600000     -1.0177610000     -2.2632850000                 
H       -4.5663470000     -1.2362600000     -0.8525310000                 
C       -1.6066530000     -2.6861490000     -1.0234950000                 
C       -0.9769290000     -1.5217360000      1.1843550000                 
C       -0.3025510000     -2.9767820000     -1.1884620000                 
H       -2.3670320000     -3.0339870000     -1.7115350000                 
C        0.4503970000     -1.8194270000      0.8859760000                 
C        0.7106300000     -2.5117800000     -0.2499240000                 
H        1.7255620000     -2.7790250000     -0.5220750000                 
C       -2.0376580000     -1.8184510000      0.1163820000                 
H       -2.8684060000     -2.2983880000      0.6516230000                 
O        0.2491480000     -3.7192760000     -2.1962010000                 
C       -0.6348790000     -4.2223420000     -3.1846940000                 
H       -1.1634700000     -3.4087410000     -3.7002210000                 
H       -0.0174560000     -4.7665670000     -3.9007050000                 
H       -1.3767090000     -4.9052040000     -2.7492350000                 
C        1.5431130000     -1.3706460000      1.8637370000                 
C        1.3349100000     -2.0729630000      3.2278500000                 
C        2.9490820000     -1.7290660000      1.3479350000                 
C        1.4783320000      0.1634180000      2.0527010000                 
H        0.3666080000     -1.8143440000      3.6565110000                 
H        1.3913370000     -3.1615960000      3.1170060000                 
H        2.1204270000     -1.7632170000      3.9263570000                 
H        3.1640650000     -1.2492940000      0.3867570000                 
H        3.6973030000     -1.3797110000      2.0659670000                 
H        3.0837480000     -2.8102180000      1.2335790000                 
H        2.2767790000      0.4846140000      2.7309470000                 
H        1.6103630000      0.6834020000      1.0987210000                 
H        0.5225950000      0.4704490000      2.4739390000                 
O        1.2819070000      4.7775360000      1.1002900000                 
H        1.9784660000      4.9947900000      0.4613020000                 
O       -1.3468610000     -0.9989550000      2.2324100000                 

51
 int-17
C       -0.4005060000      1.9481030000     -2.0204810000                 
C        0.9310580000      2.3196550000     -2.1541250000                 
C        1.8000960000      2.2804520000     -1.0417820000                 
C        1.3058590000      1.8850040000      0.1946190000                 
C       -0.0318620000      1.5053850000      0.3254960000                 
H       -1.0646450000      1.9546300000     -2.8772480000                 
H        1.9818000000      1.8734480000      1.0430890000                 
H       -0.4098630000      1.1962150000      1.2933270000                 
O        1.5441680000      2.7290940000     -3.3181230000                 
C        0.7496300000      2.8371080000     -4.4888330000                 
H        1.4130030000      3.1957290000     -5.2771510000                 
H        0.3323210000      1.8643610000     -4.7815150000                 
H       -0.0723790000      3.5508660000     -4.3507960000                 
C       -0.8909780000      1.5041550000     -0.7769490000                 
C       -2.2863130000      1.0193950000     -0.6470540000                 
H       -3.0790940000      1.7556740000     -0.7838960000                 
C       -4.0755950000     -0.6264270000     -0.0961350000                 
H       -4.7566520000      0.2219030000     -0.2070680000                 
H       -4.4003790000     -1.4252050000     -0.7762540000                 
H       -4.1600650000     -1.0152000000      0.9249780000                 
C       -0.6000200000     -1.4019510000     -1.3068480000                 
C       -1.0908160000     -1.4655860000      1.2335450000                 
C        0.6944730000     -1.6309570000     -1.0222270000                 
H       -0.9543170000     -1.2275200000     -2.3146800000                 
C        0.3544970000     -1.7388850000      1.4426280000                 
C        1.1476040000     -1.8178230000      0.3445200000                 
H        2.2130820000     -1.9936760000      0.4391210000                 
C       -1.6257420000     -1.3794720000     -0.2121650000                 
H       -2.2024280000     -2.3169460000     -0.2991620000                 
O        1.7316270000     -1.6831220000     -1.9131340000                 
C        1.4387090000     -1.3550940000     -3.2615410000                 
H        1.0274780000     -0.3401960000     -3.3382740000                 
H        2.3853810000     -1.4082640000     -3.8014060000                 
H        0.7281640000     -2.0659400000     -3.7056480000                 
C        0.8954830000     -1.8598070000      2.8737280000                 
C        0.1797210000     -3.0176770000      3.6101120000                 
C        2.4085800000     -2.1454110000      2.8891410000                 
C        0.6531290000     -0.5298770000      3.6289630000                 
H       -0.8947240000     -2.8433880000      3.6668880000                 
H        0.3552860000     -3.9689210000      3.0956220000                 
H        0.5724410000     -3.1085710000      4.6290150000                 
H        2.9826220000     -1.3383370000      2.4213960000                 
H        2.7498590000     -2.2340860000      3.9251270000                 
H        2.6528090000     -3.0837760000      2.3795510000                 
H        1.0507370000     -0.6028940000      4.6473870000                 
H        1.1668930000      0.2973810000      3.1265780000                 
H       -0.4106400000     -0.2987600000      3.6887370000                 
O        3.1075450000      2.6377730000     -1.1761650000                 
H        3.2427700000      2.8852540000     -2.1036170000                 
O       -1.8874270000     -1.3332780000      2.1595890000                 
C       -2.6442100000     -0.2395660000     -0.3485330000                 

57
 pre-TS-A6
C       -1.9951810000     -1.5798140000     -1.0149320000                 
C       -0.8094620000     -2.2841350000     -0.8017240000                 
C        0.4016750000     -1.5874820000     -1.0537730000                 
C        0.3736700000     -0.2976770000     -1.5902870000                 
C       -0.8215120000      0.3902080000     -1.7881340000                 
C       -2.0155440000     -0.2514220000     -1.4638370000                 
H       -2.9573640000     -2.0363910000     -0.8213230000                 
H        1.3187670000      0.1857190000     -1.8092600000                 
H       -0.7979870000      1.4069820000     -2.1589240000                 
O        1.6088340000     -2.1700350000     -0.7644880000                 
H        2.1560400000     -1.5178210000     -0.2726330000                 
C       -0.8127350000     -3.7406090000     -0.3024840000                 
C       -0.0433200000     -4.6302680000     -1.3083470000                 
C       -0.1427770000     -3.8290980000      1.0890560000                 
C       -2.2408650000     -4.3043130000     -0.1728750000                 
H       -0.5178770000     -4.5928490000     -2.2947110000                 
H        0.9936250000     -4.3090030000     -1.4108340000                 
H       -0.0512830000     -5.6722510000     -0.9682420000                 
H       -0.7004860000     -3.2373560000      1.8241720000                 
H       -0.1354730000     -4.8684470000      1.4365030000                 
H        0.8867330000     -3.4718200000      1.0532740000                 
H       -2.1902020000     -5.3456520000      0.1604170000                 
H       -2.8354430000     -3.7533790000      0.5638600000                 
H       -2.7745340000     -4.2877580000     -1.1287420000                 
O       -3.2620380000      0.3245420000     -1.5416940000                 
C       -3.3348780000      1.6747520000     -1.9792400000                 
H       -2.9445090000      1.7916030000     -2.9985590000                 
H       -4.3942100000      1.9374870000     -1.9717280000                 
H       -2.7894540000      2.3457790000     -1.3030660000                 
C        0.1248370000      2.5233890000      0.9429920000                 
C        1.3870780000      1.9851370000      0.8344440000                 
C        1.5344640000      0.5475840000      1.1067560000                 
C        0.3847120000     -0.1621650000      1.6268250000                 
C       -0.8594210000      0.4103310000      1.7202060000                 
C       -1.0040580000      1.7562950000      1.3295810000                 
H       -0.0701320000      3.5628990000      0.7098050000                 
H        0.5412410000     -1.2037080000      1.8774780000                 
H       -1.7089040000     -0.1790810000      2.0400860000                 
O        2.5969350000     -0.0937470000      0.8540370000                 
C        2.6009500000      2.8120410000      0.3988350000                 
C        3.7191780000      2.6794710000      1.4617720000                 
C        3.1203520000      2.2976120000     -0.9664010000                 
C        2.2567370000      4.3055280000      0.2484270000                 
H        3.3756490000      3.0504430000      2.4335240000                 
H        4.0315230000      1.6409350000      1.5739980000                 
H        4.5879950000      3.2752710000      1.1610290000                 
H        2.3489710000      2.4012830000     -1.7376230000                 
H        3.9882600000      2.8886140000     -1.2794050000                 
H        3.4175540000      1.2509420000     -0.8997240000                 
H        3.1585380000      4.8588000000     -0.0309520000                 
H        1.5115660000      4.4788730000     -0.5354120000                 
H        1.8809730000      4.7336660000      1.1838000000                 
O       -2.1809320000      2.4193400000      1.2898260000                 
C       -3.3862660000      1.7009710000      1.5765320000                 
H       -3.3840370000      1.3198290000      2.6039330000                 
H       -4.1917120000      2.4271230000      1.4643840000                 
H       -3.5274950000      0.8806290000      0.8655420000                                  

57
 TS-A6
C       -0.1994940000     -1.2919860000     -0.4127430000                 
C        0.6021450000     -2.3368050000      0.0756290000                 
C        1.9670370000     -2.0682130000      0.1882800000                 
C        2.5173580000     -0.7160740000      0.0174850000                 
C        1.6790300000      0.2131840000     -0.7439430000                 
C        0.3438680000     -0.0492140000     -0.8568720000                 
H       -1.2684160000     -1.4109310000     -0.5233820000                 
H        3.5634610000     -0.7220390000     -0.3131030000                 
H        2.1208450000      1.1443480000     -1.0695430000                 
O        2.8224620000     -3.0239640000      0.6695600000                 
H        3.7316050000     -2.7087140000      0.5736090000                 
C        0.0016650000     -3.6988400000      0.4746740000                 
C        0.6348730000     -4.8267280000     -0.3737370000                 
C        0.2643930000     -3.9543890000      1.9781330000                 
C       -1.5221630000     -3.7432100000      0.2505550000                 
H        0.4416530000     -4.6598630000     -1.4386240000                 
H        1.7134670000     -4.8850340000     -0.2248710000                 
H        0.1970030000     -5.7926080000     -0.0976210000                 
H       -0.2086080000     -3.1758200000      2.5877440000                 
H       -0.1621410000     -4.9184730000      2.2770030000                 
H        1.3313300000     -3.9690410000      2.2050080000                 
H       -1.9027340000     -4.7252600000      0.5480280000                 
H       -2.0468480000     -2.9918310000      0.8501000000                 
H       -1.7853630000     -3.5907380000     -0.8010090000                 
O       -0.5850360000      0.7926800000     -1.4012800000                 
C       -0.1514110000      2.1012770000     -1.7440010000                 
H        0.5813610000      2.0836280000     -2.5618180000                 
H       -1.0410750000      2.6407760000     -2.0723730000                 
H        0.2922160000      2.6122120000     -0.8792630000                 
C        1.6990860000      2.4675820000      1.9358500000                 
C        2.9817940000      2.4284320000      1.4772650000                 
C        3.6420180000      1.1051010000      1.4230530000                 
C        2.7851130000     -0.1051690000      1.6646880000                 
C        1.4997850000      0.0675350000      2.3419720000                 
C        0.9583900000      1.3085110000      2.3919530000                 
H        1.1564440000      3.4040660000      2.0022360000                 
H        3.3977340000     -0.9088470000      2.0769520000                 
H        0.9664380000     -0.8158420000      2.6673170000                 
O        4.8210190000      0.9350190000      1.0827590000                 
C        3.7472240000      3.6747930000      1.0193200000                 
C        5.0041680000      3.8692050000      1.9015440000                 
C        4.1717900000      3.4952510000     -0.4587260000                 
C        2.8873150000      4.9476490000      1.1192660000                 
H        4.7205040000      4.0069950000      2.9506130000                 
H        5.6674340000      3.0073230000      1.8292200000                 
H        5.5505290000      4.7628780000      1.5789560000                 
H        3.2911550000      3.3932140000     -1.1041420000                 
H        4.7324900000      4.3736840000     -0.7970350000                 
H        4.8023630000      2.6139070000     -0.5804950000                 
H        3.4690670000      5.8077380000      0.7734490000                 
H        1.9887410000      4.8850560000      0.4952140000                 
H        2.5772010000      5.1518520000      2.1495860000                 
O       -0.2833760000      1.6312210000      2.8576050000                 
C       -1.1412640000      0.5507560000      3.1985810000                 
H       -0.7541270000     -0.0140790000      4.0571330000                 
H       -2.1017210000      0.9950340000      3.4634070000                 
H       -1.2688900000     -0.1330770000      2.3491230000                 

57
 int-18
C       -1.7756050000     -1.4617870000     -1.2321370000                 
C       -0.9870320000     -2.4979750000     -0.6984110000                 
C        0.3681760000     -2.2263690000     -0.5350440000                 
C        0.9440520000     -0.8659940000     -0.7001480000                 
C        0.1085660000      0.0534250000     -1.5080780000                 
C       -1.2149080000     -0.2218690000     -1.6719350000                 
H       -2.8384860000     -1.5857950000     -1.3844650000                 
H        1.9714160000     -0.9193320000     -1.0915830000                 
H        0.5565470000      0.9818770000     -1.8342040000                 
O        1.2102060000     -3.1759150000     -0.0151320000                 
H        2.1227490000     -2.8695530000     -0.1071840000                 
C       -1.5986990000     -3.8587790000     -0.3094680000                 
C       -0.9334220000     -4.9922340000     -1.1250770000                 
C       -1.3897790000     -4.1013460000      1.2044700000                 
C       -3.1135580000     -3.9090470000     -0.5872780000                 
H       -1.0889510000     -4.8344590000     -2.1975070000                 
H        0.1393370000     -5.0462250000     -0.9373840000                 
H       -1.3785560000     -5.9571170000     -0.8568950000                 
H       -1.8837640000     -3.3171110000      1.7898300000                 
H       -1.8270610000     -5.0626650000      1.4969080000                 
H       -0.3315450000     -4.1140020000      1.4691760000                 
H       -3.5026410000     -4.8889480000     -0.2935040000                 
H       -3.6604220000     -3.1524260000     -0.0148550000                 
H       -3.3392040000     -3.7678960000     -1.6490550000                 
O       -2.1266540000      0.6050950000     -2.2690490000                 
C       -1.6839060000      1.9056490000     -2.6263840000                 
H       -0.9173680000      1.8710620000     -3.4122480000                 
H       -2.5607020000      2.4336320000     -3.0046410000                 
H       -1.2773270000      2.4411200000     -1.7578190000                 
C        0.1564710000      2.3372810000      1.2282990000                 
C        1.4159790000      2.3090730000      0.7159980000                 
C        2.0687700000      0.9834530000      0.5997140000                 
C        1.2184190000     -0.2484660000      0.8324030000                 
C       -0.0608050000     -0.0746530000      1.5535150000                 
C       -0.5795130000      1.1653260000      1.6724390000                 
H       -0.3781430000      3.2734320000      1.3460940000                 
H        1.8532340000     -1.0063950000      1.3010710000                 
H       -0.5965940000     -0.9645270000      1.8567370000                 
O        3.2350210000      0.8239340000      0.2274620000                 
C        2.1678040000      3.5648190000      0.2609660000                 
C        3.4555240000      3.7383430000      1.1021060000                 
C        2.5381160000      3.4196140000     -1.2353810000                 
C        1.3128640000      4.8348620000      0.4214040000                 
H        3.2097910000      3.8504650000      2.1637120000                 
H        4.1166270000      2.8796960000      0.9853590000                 
H        3.9897720000      4.6400800000      0.7819500000                 
H        1.6346230000      3.3263600000     -1.8496100000                 
H        3.0817550000      4.3083740000     -1.5743030000                 
H        3.1683060000      2.5451980000     -1.4011600000                 
H        1.8816930000      5.7024140000      0.0729330000                 
H        0.3913600000      4.7852910000     -0.1693250000                 
H        1.0423580000      5.0165510000      1.4670010000                 
O       -1.7996260000      1.4889500000      2.1932900000                 
C       -2.6596990000      0.4069810000      2.5238440000                 
H       -2.2480810000     -0.1971290000      3.3434650000                 
H       -3.6029190000      0.8524920000      2.8429360000                 
H       -2.8293050000     -0.2408450000      1.6535770000   

56
 int-19
C       -1.6353940000     -1.8214840000     -1.9916840000                 
C       -1.2432980000     -2.6167440000     -0.9144430000                 
C       -0.3531310000     -2.0357320000      0.0184080000                 
C       -0.2974250000      0.0408640000     -1.2302620000                 
C       -1.1704320000     -0.5126360000     -2.1615410000                 
H       -2.3111630000     -2.1969060000     -2.7481270000                 
H        0.0732110000      1.0486540000     -1.3494790000                 
O        0.0217750000     -2.7817130000      1.1261280000                 
H        0.9079380000     -2.5144470000      1.4014030000                 
C       -1.7594440000     -4.0604900000     -0.7523670000                 
C       -0.5695470000     -5.0497130000     -0.7659640000                 
C       -2.5457860000     -4.1923610000      0.5742380000                 
C       -2.7105180000     -4.4629120000     -1.8968750000                 
H       -0.0209120000     -4.9770500000     -1.7109810000                 
H        0.1230900000     -4.8528800000      0.0524290000                 
H       -0.9370530000     -6.0773930000     -0.6662270000                 
H       -3.4015270000     -3.5086460000      0.5816300000                 
H       -2.9287780000     -5.2137440000      0.6810630000                 
H       -1.9195970000     -3.9699860000      1.4386280000                 
H       -3.0488020000     -5.4918090000     -1.7389080000                 
H       -3.6000190000     -3.8257250000     -1.9339520000                 
H       -2.2164370000     -4.4245340000     -2.8730340000                 
O       -1.6313860000      0.1389970000     -3.2746080000                 
C       -1.1767510000      1.4632510000     -3.5010070000                 
H       -0.0846310000      1.5076300000     -3.6085790000                 
H       -1.6430840000      1.7889470000     -4.4322310000                 
H       -1.4791690000      2.1419150000     -2.6912310000                 
C        0.4822580000      2.5510010000      1.8796100000                 
C        1.3591100000      2.4595400000      0.8493670000                 
C        1.7759750000      1.0957500000      0.4337610000                 
C        0.9897210000     -0.1104030000      0.9731580000                 
C        0.1280550000      0.1468070000      2.1821900000                 
C       -0.1076090000      1.4123000000      2.5725950000                 
H        0.1605770000      3.5161440000      2.2551380000                 
H        1.7869600000     -0.8263830000      1.2278970000                 
H       -0.3440840000     -0.7126740000      2.6400840000                 
O        2.6965480000      0.8820590000     -0.3466180000                 
C        1.9471140000      3.6781950000      0.1278670000                 
C        3.4769060000      3.7382350000      0.3576220000                 
C        1.6519050000      3.5657130000     -1.3882600000                 
C        1.3303170000      4.9933370000      0.6379530000                 
H        3.7023480000      3.8239530000      1.4260850000                 
H        3.9673050000      2.8465800000     -0.0324600000                 
H        3.8929300000      4.6175750000     -0.1468630000                 
H        0.5712020000      3.5472270000     -1.5717410000                 
H        2.0645340000      4.4339260000     -1.9132600000                 
H        2.0977320000      2.6652570000     -1.8129580000                 
H        1.7533850000      5.8334540000      0.0788180000                 
H        0.2438520000      5.0157320000      0.4997560000                 
H        1.5473980000      5.1632480000      1.6978270000                 
O       -0.9124160000      1.8120450000      3.6017010000                 
C       -1.5848880000      0.7920600000      4.3260170000                 
H       -0.8728190000      0.1076280000      4.8061860000                 
H       -2.1745960000      1.2985380000      5.0910820000                 
H       -2.2499520000      0.2114560000      3.6733250000                 
C        0.1101000000     -0.7216010000     -0.1286360000                 
              
56
 int-20
C       -0.4005060000      1.9481030000     -2.0204810000                 
C        0.9310580000      2.3196550000     -2.1541250000                 
C        1.8000960000      2.2804520000     -1.0417820000                 
C        1.3058590000      1.8850040000      0.1946190000                 
C       -0.0318620000      1.5053850000      0.3254960000                 
H       -1.0646450000      1.9546300000     -2.8772480000                 
H        1.9818000000      1.8734480000      1.0430890000                 
H       -0.4098630000      1.1962150000      1.2933270000                 
O        1.5441680000      2.7290940000     -3.3181230000                 
C        0.7496300000      2.8371080000     -4.4888330000                 
H        1.4130030000      3.1957290000     -5.2771510000                 
H        0.3323210000      1.8643610000     -4.7815150000                 
H       -0.0723790000      3.5508660000     -4.3507960000                 
C       -0.8909780000      1.5041550000     -0.7769490000                 
C       -2.2863130000      1.0193950000     -0.6470540000                 
H       -3.0790940000      1.7556740000     -0.7838960000                 
C       -4.0755950000     -0.6264270000     -0.0961350000                 
H       -4.7566520000      0.2219030000     -0.2070680000                 
H       -4.4003790000     -1.4252050000     -0.7762540000                 
H       -4.1600650000     -1.0152000000      0.9249780000                 
C       -0.6000200000     -1.4019510000     -1.3068480000                 
C       -1.0908160000     -1.4655860000      1.2335450000                 
C        0.6944730000     -1.6309570000     -1.0222270000                 
H       -0.9543170000     -1.2275200000     -2.3146800000                 
C        0.3544970000     -1.7388850000      1.4426280000                 
C        1.1476040000     -1.8178230000      0.3445200000                 
H        2.2130820000     -1.9936760000      0.4391210000                 
C       -1.6257420000     -1.3794720000     -0.2121650000                 
H       -2.2024280000     -2.3169460000     -0.2991620000                 
O        1.7316270000     -1.6831220000     -1.9131340000                 
C        1.4387090000     -1.3550940000     -3.2615410000                 
H        1.0274780000     -0.3401960000     -3.3382740000                 
H        2.3853810000     -1.4082640000     -3.8014060000                 
H        0.7281640000     -2.0659400000     -3.7056480000                 
C        0.8954830000     -1.8598070000      2.8737280000                 
C        0.1797210000     -3.0176770000      3.6101120000                 
C        2.4085800000     -2.1454110000      2.8891410000                 
C        0.6531290000     -0.5298770000      3.6289630000                 
H       -0.8947240000     -2.8433880000      3.6668880000                 
H        0.3552860000     -3.9689210000      3.0956220000                 
H        0.5724410000     -3.1085710000      4.6290150000                 
H        2.9826220000     -1.3383370000      2.4213960000                 
H        2.7498590000     -2.2340860000      3.9251270000                 
H        2.6528090000     -3.0837760000      2.3795510000                 
H        1.0507370000     -0.6028940000      4.6473870000                 
H        1.1668930000      0.2973810000      3.1265780000                 
H       -0.4106400000     -0.2987600000      3.6887370000                 
O        3.1075450000      2.6377730000     -1.1761650000                 
H        3.2427700000      2.8852540000     -2.1036170000                 
O       -1.8874270000     -1.3332780000      2.1595890000                 
C       -2.6442100000     -0.2395660000     -0.3485330000    

46
 b-b adduct
C        1.3123590000      0.7633820000      3.0942840000                 
C        1.0570020000     -0.4888190000      2.3924500000                 
C        0.1663090000     -1.4377310000      3.0384860000                 
C       -0.3975470000     -1.2139690000      4.2530820000                 
C       -0.1043760000      0.0438760000      4.9964100000                 
C        0.7642560000      1.0099950000      4.3018390000                 
H        1.9605310000      1.5017280000      2.6345780000                 
H       -0.0528080000     -2.3755780000      2.5362300000                 
H        0.9523800000      1.9318750000      4.8430060000                 
O       -0.5405490000      0.2732440000      6.1259830000                 
O       -1.1497480000     -2.2041440000      4.7952760000                 
C       -2.2562000000     -1.8853920000      5.6552520000                 
H       -2.8724500000     -2.7870870000      5.6695960000                 
H       -1.9197870000     -1.6328140000      6.6606540000                 
H       -2.8423090000     -1.0504340000      5.2577170000                 
C        1.6040960000     -0.7887400000      1.1810860000                 
H        1.3533590000     -1.7607090000      0.7528380000                 
C        2.5232250000      0.0349180000      0.3313470000                 
H        2.6536230000      1.0334590000      0.7638780000                 
C        1.9165450000      0.1902850000     -1.0765620000                 
H        0.9284760000      0.6556620000     -1.0233720000                 
H        2.5574650000      0.8054450000     -1.7133730000                 
H        1.8040230000     -0.7865050000     -1.5610630000                 
C        5.1579240000     -1.3585200000     -2.4899540000                 
C        5.4131400000     -0.1062820000     -1.7881340000                 
C        6.3038730000      0.8426460000     -2.4340960000                 
C        6.8678680000      0.6188710000     -3.6486220000                 
C        6.5748200000     -0.6390060000     -4.3919490000                 
C        5.7061590000     -1.6051470000     -3.6974470000                 
H        4.5097460000     -2.0968850000     -2.0302850000                 
H        6.5229050000      1.7805100000     -1.9318330000                 
H        5.5181320000     -2.5270540000     -4.2386030000                 
O        7.0111100000     -0.8683750000     -5.5214770000                 
O        7.6201350000      1.6090280000     -4.1907460000                 
C        8.7266900000      1.2902610000     -5.0505830000                 
H        9.3429660000      2.1919390000     -5.0648420000                 
H        9.3127320000      0.4552840000     -4.6529890000                 
H        8.3903940000      1.0377020000     -6.0560290000                 
C        4.8658470000      0.1936750000     -0.5768690000                 
H        5.1165120000      1.1656660000     -0.1486360000                 
C        3.9466540000     -0.6300280000      0.2727860000                 
H        3.8162640000     -1.6285350000     -0.1598390000                 
C        4.5532680000     -0.7854790000      1.6807140000                 
H        5.5414880000     -1.2505340000      1.6275400000                 
H        4.6654260000      0.1912620000      2.1654090000                 
H        3.9124930000     -1.4009320000      2.3173780000                 
