+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + + SHELXS-86 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + + + 2008src0895r STARTED AT 17:03:33 ON 10/10/200 + + + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ READ INSTRUCTIONS AND PROCESS DATA : 2008src0895r.hkl TITL 2008src0895r in P-1 CELL 0.71073 12.1832 12.3253 16.5184 96.114 106.867 114.864 ZERR 5.00 0.0003 0.0003 0.0003 0.002 0.002 0.001 LATT 1 SFAC C 2.31000 20.84392 1.02000 10.20751 1.58860 0.56870 = 0.86500 51.65125 0.21560 0.003 0.002 11.500 0.770 12.011 SFAC H 0.49300 10.51091 0.32291 26.12573 0.14019 3.14236 = 0.04081 57.79977 0.00304 0.000 0.000 0.620 0.320 1.008 SFAC O 3.04850 13.27711 2.28680 5.70111 1.54630 0.32390 = 0.86700 32.90894 0.25080 0.011 0.006 32.500 0.660 15.999 SFAC S 6.90531 1.46790 5.20341 22.21512 1.43790 0.25360 = 1.58630 56.17207 0.86690 0.125 0.123 532.000 1.040 32.066 UNIT 65 50 30 10 V = 2077.78 AT VOL = 19.8 F(000) = 840.0 MU = 0.34 MM-1 MAX SINGLE PATTERSON VECTOR = 37.2 CELL WT = 1631.75 RHO = 1.304 TREF 50 HKLF 4 48582 REFLECTIONS READ, OF WHICH 0 REJECTED MAXIMUM H, K, L AND 2-THETA = 15. 16. 21. 55.36 9503 UNIQUE REFLECTIONS, OF WHICH 8019 OBSERVED R(INT) = 0.0481 R(SIGMA) = 0.0393 FRIEDEL OPPOSITES MERGED NUMBER OF UNIQUE DATA AS A FUNCTION OF RESOLUTION IN ANGSTROMS RESOLUTION INF 5.00 3.50 2.50 2.00 1.70 1.50 1.40 1.30 1.20 1.10 1.00 0.90 0.80 N(OBSERVED) 24. 62. 171. 264. 338. 382. 298. 386. 507. 687. 1015. 1400. 1851. N(MEASURED) 24. 63. 173. 269. 343. 393. 304. 394. 534. 741. 1100. 1621. 2516. N(THEORY) 47. 71. 187. 288. 363. 411. 318. 409. 557. 767. 1137. 1663. 2588. TWO-THETA 0.0 8.2 11.7 16.3 20.5 24.1 27.4 29.4 31.7 34.5 37.7 41.6 46.5 52.7 OBSERVED E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 NUMBER 2633 2265 1943 1681 1415 1185 991 819 665 547 CENTRIC ACENTRIC 0KL H0L HK0 REST MEAN ABS(E*E-1) 0.968 0.736 0.974 1.003 0.993 0.941 HIGHEST MEMORY FOR DATA REDUCTION = 50000 1.36 seconds CPU time SUMMARY OF PARAMETERS FOR 2008src0895r in P-1 ESEL EMIN 1.200 EMAX 5.000 DELU 0.005 RENORM 0.700 AXIS 0 OMIT S 4.00 2THETA(MAX) 180.0 TREF NP 50. NE 459 NTAN -4 TW 0.100 WN -1.100 SUBS TYPE 4 NS -160 FMAP CODE 7 PLAN NPEAKS 77 DEL1 0.500 DEL2 1.500 TIME T 999999. 160 SUBSET REFLECTIONS AND 337. UNIQUE TPR FOR FILTER 459 LARGE E-VALUES REFINED USING 5762. UNIQUE TPR 803 REFLECTIONS AND 11555. UNIQUE TPR FOR R(ALPHA) 0.31 seconds CPU time 82 NEGATIVE QUARTETS FOUND, 82 USED 0.11 seconds CPU time HIGHEST MEMORY USED TO DERIVE PHASE RELATIONS = 25506 4 NQR INCLUDED IN FILTER ONE-PHASE SEMINVARIANTS H K L E 0 2 6 3.302 -2 2 6 3.276 -2 2 2 2.496 -12 -2 8 3.483 -12 6 2 2.805 6 6 0 2.920 6 -2 6 2.551 -10 -4 2 2.932 -2 4 12 2.859 0 -12 10 3.397 -2 -2 10 2.803 -6 10 12 2.690 -2 -10 16 3.398 -4 10 4 2.787 2 -12 6 2.856 -8 -2 16 3.219 0 -8 6 2.663 0 -4 4 2.242 -4 14 0 2.988 10 -8 8 2.598 -4 2 10 2.124 -6 -10 8 3.070 6 -12 2 2.604 4 -8 14 2.933 -6 -4 10 2.556 -8 10 8 2.545 2 -12 2 2.520 -6 8 2 2.242 -6 -4 14 2.351 4 0 8 2.111 -4 -4 8 2.016 -10 10 10 2.512 -8 2 14 2.079 -10 14 8 2.893 -4 -8 10 2.018 -6 0 20 2.319 -10 6 14 2.327 0 -8 18 2.466 0 6 2 2.097 8 -14 8 2.287 -4 -2 14 2.012 6 -6 4 2.161 0 -14 4 2.391 -2 0 4 2.168 2 12 2 2.591 -10 6 18 2.254 -8 0 4 2.091 2 8 6 2.587 -6 14 4 2.222 -4 -2 16 2.137 0 14 0 2.220 6 -10 12 2.365 50 / 25 PARALLEL REFINEMENTS, HIGHEST MEMORY = 36319 0.09 seconds CPU time STRUCTURE SOLUTION FOR 2008src0895r in P-1 TRY FILTER RALPHA NQUAL M(ABS) CFOM SEMINVARIANTS 1690293. 0.115 0.012 -0.277 1.055 0.689 -++-- ----- -+-+- ++--+ +++-+ ---+- +--+- -++++ -++++ ++--- +- 401317. 0.028 0.133 -0.465 0.757 0.536 --+++ ++-+- +-+++ ++-++ -+++- ++-++ +++-+ --+++ +++++ ++--- -+ 1431317. 0.088 0.101 -0.596 0.821 0.355 --+-- ++++- +++++ -+--- ++-++ --+-+ +-+++ ++++- --+-+ -+-+- -+ 388373. 0.084 0.185 -0.346 0.680 0.754 ++--- ++-++ +-+-- +++-- --+++ +++-- --+-- ---+- -++-+ +++++ -+ 990725. 0.062 0.013 -0.489 1.055 0.386 +-+-+ -++-- --+-+ --+-- +++-+ --+-+ +-++- ---+- ++--+ +-+++ +- 673489. 0.078 0.155 -0.718 0.730 0.301 ++++- -+++- +---- +-+-- +---+ ---++ +-+-- +--++ +--+- -+-++ -- 2006585. 0.054 0.013 -0.462 1.057 0.420 -++-- ++--+ +++++ -+++- ++-+- -+--+ ----- +---+ ++-++ -++++ -+ 654485. 0.100 0.123 -0.371 0.770 0.655 +-++- +---- --+-+ --+-+ +-+++ --+-- +-++- ---++ ++--- ++-++ ++ 1245145. 0.003 0.012 -0.324 1.065 0.614 +++++ --++- -+-+- -+--- ++--- +-+-- -++-+ ----+ -+-++ -+--- -- 179597. 0.081 0.241 -0.440 0.594 0.677 --+++ ++-++ ---++ +++-- --++- --+++ +---- +-+-- ---+- +---- ++ 1544301. 0.118 0.216 -0.361 0.618 0.763 +-+++ -+--- +-+++ -+--+ +---+ -++-- +--+- +++-- ---+- -++-- ++ 977713. 0.100 0.103 0.036 0.774 1.392 +++-+ +--+- +---- +-+-+ ++--+ ---+- +-+-+ +--++ +--++ --+-+ -+ 881597. 0.110 0.310 -0.501 0.498 0.668 --++- -+-++ ++--- ---+- ++--+ --++- -++++ +-++- ---++ -+-+- +- 1008717. 0.117 0.064 -0.835 0.873 0.134 --+-- --+++ -+-+- +++++ +++-- -+++- ---++ ----- +---+ +++-+ +- 1915745. 0.113 0.138 -0.646 0.748 0.344 -++-+ +---- +---- +-+-+ ---++ -+-+- +-++- --+-- -++-+ +-++- ++ 1768497. 0.029 0.065 -0.426 0.875 0.520 -+++- -++-+ --+-+ +--++ ++--+ +++++ ++--- ---++ ---++ ---+- -- 21697. 0.123 0.156 -0.638 0.697 0.369 ---+- -+-+- --+-+ +-+-+ ++--- +---+ -+--+ -++-- +++-+ +-++- -- 1068405. 0.112 0.256 -0.823 0.578 0.333 +--+- -++-+ --++- ----+ +--+- ++++- -+--- +++++ ---+- +-+-+ +- 1712181. 0.091 0.109 -0.695 0.796 0.273 -++++ -++-- -+-+- ++--- +-+++ ---++ +--+- -+++- --++- +-+-- ++ 99641. 0.100 0.145 -0.858 0.747 0.203 ++++- -++++ --+++ +--++ ----+ +-+++ ++-++ +-+-- +++-+ +---- +- 213681. 0.103 0.132 -0.756 0.766 0.250 ++++- -+++- ++--- +-+-- +---+ -+-++ +-++- +--++ +--+- -+-++ +- 579309. 0.079 0.136 -0.654 0.723 0.334 -+-+- +---+ -+++- +---+ -+--+ +++-+ ---++ ++++- +---- -+++- ++ 1737561. 0.056 0.169 -0.747 0.695 0.294 +++-- ++-+- ---+- -+--+ +-++- +++-+ -+-+- ----+ -+--- --++- -- 858745. 0.108 0.011 -0.978 1.065 0.026* --++- +--++ +---- ---+- +++++ ++--- ++-++ +--+- -+--+ +---- ++ 1899813. 0.114 0.237 -0.604 0.591 0.483 ----+ -+++- --+++ --++- ----+ ++--+ +--++ +-+-+ -++++ --+-+ -- 1272913. 0.092 0.066 -0.625 0.899 0.292 -+--- --+-+ +-+-- -++-- -+-+- -+-++ ++-++ -++-- -+--- ---++ +- CFOM RANGE FREQUENCY 0.000 - 0.020 0 0.020 - 0.040 1 0.040 - 0.060 0 0.060 - 0.080 0 0.080 - 0.100 0 0.100 - 0.120 0 0.120 - 0.140 1 0.140 - 0.160 0 0.160 - 0.180 0 0.180 - 0.200 0 0.200 - 0.220 1 0.220 - 0.240 0 0.240 - 0.260 1 0.260 - 0.280 1 0.280 - 0.300 2 0.300 - 0.320 1 0.320 - 0.340 2 0.340 - 0.360 4 0.360 - 0.380 1 0.380 - 0.400 2 0.400 - 0.420 0 0.420 - 0.440 1 0.440 - 0.460 1 0.460 - 0.480 1 0.480 - 0.500 2 0.500 - 0.520 3 0.520 - 0.540 1 0.540 - 0.560 0 0.560 - 0.580 0 0.580 - 0.600 0 0.600 - 9.999 24 50. PHASE SETS REFINED - BEST SOLUTION IS CODE 858745. WITH CFOM = 0.0260 0.67 seconds CPU time TANGENT EXPANDED TO 2633 OUT OF 2633 E GREATER THAN 1.200 HIGHEST MEMORY USED = 18317 0.69 seconds CPU time FMAP AND GRID SET BY PROGRAM FMAP 7 -1 23 GRID -2.500 -2 -2 2.500 2 2 FOURIER FOR 2008src0895r in P-1 MAXIMUM = 532.84, MINIMUM = -78.17 HIGHEST MEMORY USED = 33361 0.13 seconds CPU time PEAK LIST OPTIMISATION RE = 0.430 FOR 58 SURVIVING ATOMS AND 2633 E-VALUES HIGHEST MEMORY USED = 25668 0.14 seconds CPU time FOURIER FOR 2008src0895r in P-1 MAXIMUM = 493.91, MINIMUM = -53.70 HIGHEST MEMORY USED = 33361 0.09 seconds CPU time MOLECULE 1 SCALE 0.820 INCHES = 2.082 CM PER ANGSTROM 70 36 41 32 39 29 45 54 34 13 66 7 43 27 58 59 20 68 71 35 19 3 46 24 11 1 31 10 26 65 23 16 15 9 2 72 25 21 73 12 60 38 49 63 76 ATOM PEAK X Y Z SOF HEIGHT DISTANCES AND ANGLES 1 494. 0.0238 -0.0031 0.9069 1.000 1.24 0 10 1.906 0 11 1.920 178.0 0 16 1.945 91.8 86.9 0 20 1.998 88.4 92.6 167.1 0 71 1.860 60.6 120.0 144.4 29.6 2 492. -0.2706 -0.0829 0.8179 1.000 1.95 0 10 1.838 0 12 1.857 167.3 0 15 1.933 90.0 88.0 0 25 1.973 90.7 87.9 164.2 0 72 1.937 110.8 64.4 25.7 142.7 3 492. -0.0539 0.2021 0.8406 1.000 1.79 0 7 1.908 0 10 1.864 91.9 0 13 1.906 87.8 168.9 0 68 1.113 78.7 162.7 9.7 0 71 1.884 30.9 61.0 118.3 108.9 7 106. 0.1247 0.2398 0.8819 1.000 1.54 0 3 1.908 0 20 1.328 116.7 0 29 1.275 161.0 75.9 0 68 2.011 32.9 148.9 134.9 0 71 1.011 73.2 48.0 111.7 105.4 9 102. 0.0528 -0.2758 1.0250 1.000 0.00 0 65 1.333 10 101. -0.1048 0.0485 0.8659 1.000 1.51 0 1 1.906 0 2 1.838 112.2 0 3 1.864 118.5 125.1 0 71 1.902 58.5 161.0 60.0 11 99. 0.1527 -0.0546 0.9521 1.000 0.93 0 1 1.920 0 35 1.303 121.4 0 65 1.869 121.5 104.9 0 66 1.928 113.7 52.3 122.8 12 98. -0.4428 -0.1998 0.7904 1.000 2.10 0 2 1.857 0 38 1.259 133.2 0 72 2.023 59.7 156.3 13 92. 0.0027 0.3707 0.8377 1.000 1.78 0 3 1.906 0 43 1.265 126.2 0 58 1.883 116.1 15.6 0 68 0.831 13.1 138.2 129.0 0 70 1.733 125.3 108.5 117.0 113.1 15 91. -0.3343 0.0225 0.7656 1.000 2.42 0 2 1.933 0 23 1.354 164.6 0 26 1.331 118.0 49.0 0 72 0.859 77.4 108.0 141.6 16 84. -0.0824 -0.1213 0.9572 1.000 0.51 0 1 1.945 0 21 2.011 116.5 0 25 1.469 107.7 51.8 19 82. 0.2876 -0.1170 0.9262 1.000 1.56 0 27 1.470 0 35 1.314 120.5 20 81. 0.1488 0.1442 0.8818 1.000 1.66 0 1 1.998 0 7 1.328 116.3 0 29 1.602 137.2 50.6 0 54 1.305 124.4 119.0 79.7 0 71 0.994 67.5 49.1 90.8 168.1 21 78. -0.1993 -0.2956 0.8808 1.000 1.44 0 16 2.011 0 25 1.597 46.3 0 73 1.302 75.0 44.9 23 78. -0.3532 0.1197 0.7485 1.000 2.53 0 15 1.354 0 26 1.114 64.4 0 31 1.110 139.8 75.5 0 72 1.814 26.8 86.7 154.6 24 75. -0.2914 0.4146 0.7600 1.000 2.24 0 46 1.383 0 58 1.971 31.7 0 59 1.462 124.7 95.5 25 73. -0.2190 -0.1761 0.8974 1.000 1.09 0 2 1.973 0 16 1.469 119.0 0 21 1.597 132.3 81.8 0 73 1.139 134.9 106.0 53.7 26 72. -0.2499 0.1418 0.7824 1.000 2.25 0 15 1.331 0 23 1.114 66.6 0 31 1.362 118.6 52.1 27 72. 0.3995 -0.0996 0.9017 1.000 2.05 0 19 1.470 0 32 1.471 119.7 29 70. 0.2449 0.2881 0.9305 1.000 1.08 0 7 1.275 0 20 1.602 53.5 0 54 1.876 90.0 43.2 0 71 1.897 29.7 31.6 74.6 31 69. -0.2968 0.2217 0.7608 1.000 2.38 0 23 1.110 0 26 1.362 52.4 0 46 1.413 177.2 125.2 32 67. 0.4537 0.0014 0.8615 1.000 2.58 0 27 1.471 0 39 1.392 113.6 34 65. 0.2973 0.0632 0.8798 1.000 2.02 0 35 1.463 0 39 1.308 120.0 0 54 1.430 122.1 117.4 0 66 1.861 53.1 114.7 95.9 35 65. 0.2442 -0.0358 0.9210 1.000 1.48 0 11 1.303 0 19 1.314 115.1 0 34 1.463 125.9 119.0 0 66 1.529 85.4 111.8 76.9 36 65. 0.0388 0.5894 0.8988 1.000 0.87 0 43 2.003 0 45 1.227 45.4 38 63. -0.4954 -0.2959 0.8146 1.000 1.78 0 12 1.259 0 60 1.368 124.0 0 63 1.590 118.7 117.2 39 62. 0.3969 0.0788 0.8580 1.000 2.46 0 32 1.392 0 34 1.308 126.4 41 60. -0.0895 0.6128 0.7978 1.000 1.93 0 45 1.313 0 59 1.499 118.3 43 59. -0.0696 0.4203 0.8150 1.000 1.91 0 13 1.265 0 36 2.003 101.7 0 45 1.437 126.3 37.4 0 46 1.550 125.3 123.1 108.3 0 58 0.747 137.2 119.3 86.2 38.9 0 68 1.964 16.4 113.1 142.2 109.1 127.6 45 57. -0.0269 0.5496 0.8200 1.000 1.81 0 36 1.227 0 41 1.313 109.0 0 43 1.437 97.2 132.9 0 58 1.575 122.1 107.2 28.3 46 57. -0.2205 0.3516 0.7801 1.000 2.15 0 24 1.383 0 31 1.413 114.5 0 43 1.550 121.2 124.1 0 58 1.076 105.9 131.9 25.9 49 56. -0.5003 -0.4612 0.9024 1.000 0.78 0 60 1.618 54 54. 0.2557 0.1555 0.8726 1.000 1.96 0 20 1.305 0 29 1.876 57.1 0 34 1.430 123.7 147.6 58 53. -0.1275 0.4083 0.7763 1.000 2.32 0 13 1.883 0 24 1.971 150.4 0 43 0.747 27.2 135.2 0 45 1.575 88.0 99.8 65.6 0 46 1.076 112.7 42.4 115.2 131.1 59 53. -0.2344 0.5488 0.7728 1.000 2.05 0 24 1.462 0 41 1.499 113.6 60 53. -0.4277 -0.3382 0.8722 1.000 1.19 0 38 1.368 0 49 1.618 122.0 0 73 1.591 121.0 117.0 63 52. -0.6499 -0.3754 0.7751 1.000 2.09 0 38 1.590 0 76 1.387 113.2 65 51. 0.1078 -0.2093 0.9758 1.000 0.68 0 9 1.333 0 11 1.869 140.6 66 50. 0.3289 0.0793 0.9987 1.000 0.52 0 11 1.928 0 34 1.861 81.2 0 35 1.529 42.4 50.0 68 49. -0.0047 0.3035 0.8469 1.000 1.71 0 3 1.113 0 7 2.011 68.5 0 13 0.831 157.2 132.4 0 43 1.964 133.1 157.8 25.4 70 49. 0.1631 0.4816 0.8649 1.000 1.62 0 13 1.733 71 48. 0.0734 0.1532 0.8867 1.000 1.46 0 1 1.860 0 3 1.884 119.8 0 7 1.011 164.4 75.9 0 10 1.902 60.9 59.0 134.7 0 20 0.994 82.9 147.1 82.9 137.9 0 29 1.897 126.4 112.4 38.7 163.3 57.6 72 48. -0.3980 -0.0260 0.7785 1.000 2.19 0 2 1.937 0 12 2.023 55.9 0 15 0.859 76.9 127.1 0 23 1.814 120.6 168.7 45.2 73 48. -0.2728 -0.2675 0.9128 1.000 0.88 0 21 1.302 0 25 1.139 81.4 0 60 1.591 124.4 118.7 76 47. -0.6965 -0.4733 0.8118 1.000 1.62 0 63 1.387 MOLECULE 2 SCALE 1.000 INCHES = 2.540 CM PER ANGSTROM 4 56 57 6 22 67 74 64 30 28 8 77 ATOM PEAK X Y Z SOF HEIGHT DISTANCES AND ANGLES 4 278. -0.0064 0.2213 0.3612 1.000 1.62 0 56 1.221 6 124. 0.0436 0.1221 0.2207 1.000 2.32 0 30 1.205 8 103. 0.2548 0.1579 0.2965 1.000 1.96 0 30 1.353 22 78. 0.2572 0.4026 0.5858 1.000 0.00 0 57 1.303 0 74 1.548 108.2 28 71. 0.3472 0.3117 0.4638 1.000 0.63 0 64 1.279 0 77 2.038 101.1 30 69. 0.1424 0.1628 0.2843 1.000 1.96 0 6 1.205 0 8 1.353 131.5 0 56 1.673 95.6 132.6 56 54. 0.0870 0.2142 0.3531 1.000 1.61 0 4 1.221 0 30 1.673 145.6 0 64 1.772 113.7 100.6 57 53. 0.1877 0.3443 0.5034 1.000 0.49 0 22 1.303 0 64 1.386 123.7 64 52. 0.2312 0.2946 0.4482 1.000 0.86 0 28 1.279 0 56 1.772 131.9 0 57 1.386 127.3 100.7 67 50. 0.1758 0.2129 0.6825 1.000 2.32 0 74 1.496 74 48. 0.2452 0.3049 0.6390 1.000 1.18 0 22 1.548 0 67 1.496 153.2 77 46. 0.3767 0.2409 0.5694 1.000 1.62 0 28 2.038 MOLECULE 3 SCALE 1.000 INCHES = 2.540 CM PER ANGSTROM 47 40 48 14 42 62 33 51 5 75 55 61 50 37 52 17 53 ATOM PEAK X Y Z SOF HEIGHT DISTANCES AND ANGLES 5 203. 0.0337 0.4350 0.6039 1.000 2.45 0 37 1.718 0 40 1.211 97.5 0 42 1.194 83.4 74.4 0 47 1.960 166.4 91.3 89.0 14 91. -0.6975 -0.1167 0.4361 1.000 1.83 0 48 1.911 17 83. -0.2271 0.2075 0.3953 1.000 2.06 0 50 1.357 0 52 1.540 118.2 0 53 1.868 155.9 74.1 33 67. -0.3440 0.3138 0.4983 1.000 0.24 0 51 1.748 0 55 1.401 128.0 0 61 1.495 63.7 105.4 37 65. -0.0307 0.3310 0.5036 1.000 2.71 0 5 1.718 0 42 1.977 36.9 0 50 1.211 109.1 72.6 40 61. 0.0018 0.3604 0.6458 1.000 3.15 0 5 1.211 0 42 1.455 52.2 42 59. -0.0779 0.4055 0.5912 1.000 1.79 0 5 1.194 0 37 1.977 59.7 0 40 1.455 53.3 79.3 0 50 1.985 95.0 35.6 104.5 0 55 1.491 144.5 86.3 135.1 50.8 47 57. 0.0846 0.5718 0.7028 1.000 1.70 0 5 1.960 0 62 1.608 80.3 48 56. -0.7295 0.0216 0.4280 1.000 0.00 0 14 1.911 0 75 1.121 81.8 50 56. -0.1463 0.2977 0.4711 1.000 2.00 0 17 1.357 0 37 1.211 123.3 0 42 1.985 161.8 71.9 0 55 1.556 116.5 119.7 47.9 51 55. -0.4777 0.1650 0.4589 1.000 0.63 0 33 1.748 0 61 1.724 51.0 0 75 1.881 155.4 116.5 52 55. -0.3747 0.1457 0.3752 1.000 1.43 0 17 1.540 0 61 1.622 104.4 53 54. -0.3076 0.1411 0.2738 1.000 1.70 0 17 1.868 55 54. -0.2118 0.3467 0.5228 1.000 1.08 0 33 1.401 0 42 1.491 150.0 0 50 1.556 127.9 81.3 61 53. -0.4021 0.2601 0.4012 1.000 0.02 0 33 1.495 0 51 1.724 65.3 0 52 1.622 110.6 81.0 62 53. 0.2005 0.6366 0.6679 1.000 1.83 0 47 1.608 75 47. -0.6535 0.0466 0.3980 1.000 0.26 0 48 1.121 0 51 1.881 123.7 MOLECULE 4 ATOM PEAK X Y Z SOF HEIGHT DISTANCES AND ANGLES 18 82. 0.0517 0.8607 0.2863 1.000 MOLECULE 5 ATOM PEAK X Y Z SOF HEIGHT DISTANCES AND ANGLES 44 58. 0.1697 0.4935 0.0186 1.000 MOLECULE 6 ATOM PEAK X Y Z SOF HEIGHT DISTANCES AND ANGLES 69 49. 0.3438 0.6741 0.9867 1.000 0.08 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Finished at 17:03:40 Total CPU time: 7.53 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ When solving structures with SHELXS-86 please quote the following reference: SHELXS-86 - A program for automatic solution of crystal structures. G. M. Sheldrick (1990) Acta. Cryst. A46, 467-473.