filename="c2.sup" AFUMCO01 Space group C2/c CELL 5.283 13.193 13.335 90.0 95.28 90.0 Co Co 0.5 -0.01851 0.75 O1 O 0.7052 -0.1284 0.8412 C1 C 0.4021 0.1358 0.5741 O3 O 0.3336 0.0917 0.6522 O4 O 0.6076 0.1209 0.5379 O7 O 0.2044 -0.0248 0.8420 C3 C 0.2162 0.2110 0.5268 O9 O 0.5 -0.2966 0.75 - - - APONCU Space group C2/c CELL 25.087 8.099 15.243 90.0 98.67 90.0 Cu Cu 0.5 0.5298 0.25 N1 N 0.4682 0.6094 0.3542 N2 N 0.6020 0.9868 0.6055 O1 O 0.4340 0.4532 0.1860 C1 C 0.3766 0.4771 0.3054 C2 C 0.3864 0.4263 0.2162 C3 C 0.3465 0.3456 0.1582 C4 C 0.2984 0.3013 0.1841 C5 C 0.2393 0.3070 0.2973 C6 C 0.2286 0.3488 0.3834 C7 C 0.2678 0.4330 0.4440 C8 C 0.3182 0.4754 0.4204 C9 C 0.3288 0.4365 0.3326 C10 C 0.2888 0.3522 0.2721 C11 C 0.4183 0.5737 0.3638 C12 C 0.5000 0.7022 0.4196 C13 C 0.5432 0.7933 0.3939 C14 C 0.5772 0.8872 0.4548 C15 C 0.5692 0.8924 0.5431 C16 C 0.5270 0.8060 0.5689 C17 C 0.4929 0.7091 0.5078 C18 C 0.6538 1.0330 0.5858 C19 C 0.5932 1.0014 0.6961 - - - BUPRIN Space group Fdd2 CELL 39.451 11.093 7.239 90.0 90.0 90.0 N1 N 0.02619 0.55620 0.38136 C2 C 0.02825 0.6650 0.2826 C3 C 0.06592 0.6399 0.2355 C4 C 0.06000 0.5242 0.3484 C5 C 0.0 0.5 0.4932 C6 C 0.07315 0.6192 0.0304 C7 C 0.04830 0.5438 -0.0710 C8 C 0.09062 0.7287 0.3236 C9 C 0.08798 0.7396 0.5312 O10 O 0.00778 0.74054 0.25384 O11 O 0.07579 0.43943 0.39724 - - - CACBUD Space group C2/m CELL 30.003 7.466 10.857 90.0 101.957 90.0 O1 O 1.0573 0.5 0.4187 Br1 Br 0.8328 0.5 0.5365 C1 C 0.9193 0.5 0.1191 C2 C 0.9286 0.5 -0.0011 C3 C 0.8930 0.5 -0.1059 C4 C 0.8482 0.5 -0.0906 C5 C 0.8390 0.5 0.0295 C6 C 0.8745 0.5 0.1344 C7 C 0.9559 0.5 0.2330 O2 O 0.9974 0.5 0.2108 O3 O 0.9487 0.5 0.3376 O4 O 0.8121 0.5 -0.1889 N1 N 0.8154 0.0 0.3474 C8 C 0.7981 0.0 0.4665 C9 C 0.7985 0.1641 0.2722 C11 C 0.8671 0.0 0.3847 C12 C 0.8921 0.0 0.2774 C13 C 0.9433 0.0 0.3274 C14 C 0.9703 0.0 0.2250 C15 C 1.0215 0.0 0.2741 C16 C 1.0492 0.0 0.1730 C17 C 1.1001 0.0 0.2258 C18 C 1.1294 0.0 0.1269 C19 C 1.1800 0.0 0.1863 C20 C 1.2102 0.0 0.0917 - - - CIDVOA Space group C2/m CELL 14.243 6.914 8.495 90.0 118.37 90.0 Cr Cr 0.0 0.0 0.0 N N 0.147 0.0 0.245 C1 C 0.147 0.0 0.403 C2 C 0.240 0.0 0.569 C3 C 0.338 0.0 0.569 C4 C 0.341 0.0 0.410 C5 C 0.244 0.0 0.250 C6 C 0.231 0.0 0.736 O1 O 0.317 0.0 0.885 O2 O 0.138 0.0 0.719 O3 O 0.060 0.217 -0.106 H1 H 0.076 0.0 0.398 H2 H 0.409 0.0 0.700 H3 H 0.402 0.0 0.382 H4 H 0.241 0.0 0.138 H5 H 0.100 0.203 -0.182 H6 H 0.118 0.310 -0.018 - - - COBTAO Space group C2/m CELL 18.709 9.883 11.470 90.0 109.65 90.0 Mn Mn 0.32987 0.0 0.27982 Cr Cr 0.19198 0.13384 0.21872 S1 S 0.23424 0.0 0.09449 S2 S 0.24603 0.0 0.38711 S3 S 0.08330 0.0 0.14350 O1 O 0.4156 0.2191 0.4419 O2 O 0.4413 0.0 0.1473 C1 C 0.3827 0.1346 0.3772 C2 C 0.3966 0.0 0.1966 C10 C 0.0184 0.0 0.2369 C20 C 0.0597 0.0 0.3738 C30 C -0.0298 -0.1253 0.1990 C11 C 0.1788 0.3219 0.1058 C12 C 0.2508 0.3282 0.2092 C13 C 0.2307 0.3294 0.3170 C14 C 0.1498 0.3235 0.2792 C15 C 0.1184 0.3179 0.1520 - - - COJJAM Space group C2 CELL 22.025 12.356 17.958 90.0 127.24 90.0 Hg Hg 0.5 0.0 0.5 Pt Pt 0.37446 0.02358 0.32653 Ge Ge 0.44857 0.14562 0.30606 P1 P 0.33928 -0.14792 0.34274 P2 P 0.25639 0.09102 0.2060 F1 F 0.4023 0.3599 0.2484 F2 F 0.3344 0.2498 0.1339 F3 F 0.4457 0.2900 0.1794 F4 F 0.4454 0.0585 0.1568 F5 F 0.5569 0.1070 0.2674 F6 F 0.5126 -0.0370 0.2794 F7 F 0.5708 0.2966 0.3747 F8 F 0.6013 0.1633 0.4652 F9 F 0.5315 0.2866 0.4577 C1 C 0.4068 0.2638 0.2136 C2 C 0.4876 0.0709 0.2414 C3 C 0.5427 0.2248 0.4045 C7 C 0.3246 -0.1669 0.4345 C8 C 0.3346 -0.0872 0.4889 C9 C 0.3219 -0.1027 0.5549 C10 C 0.2940 -0.1915 0.5596 C11 C 0.2791 -0.2722 0.5040 C12 C 0.2919 -0.2638 0.4370 C13 C 0.2532 -0.2032 0.2357 C14 C 0.1832 -0.2258 0.2197 C15 C 0.1230 -0.2656 0.1362 C16 C 0.1230 -0.2868 0.0624 C17 C 0.1885 -0.2679 0.0765 C18 C 0.2506 -0.2246 0.1610 C19 C 0.4078 -0.2500 0.3618 C20 C 0.4614 -0.2268 0.3476 C21 C 0.5096 -0.3012 0.3517 C22 C 0.5019 -0.4052 0.3694 C23 C 0.4513 -0.4328 0.3853 C24 C 0.4046 -0.3556 0.3829 C25 C 0.1756 0.0448 0.2065 C26 C 0.1849 0.0590 0.2870 C27 C 0.1272 0.0216 0.2928 C28 C 0.0616 -0.0221 0.2164 C29 C 0.0508 -0.0320 0.1381 C30 C 0.1080 -0.0032 0.1304 C31 C 0.2526 0.2378 0.2240 C32 C 0.3010 0.2728 0.3139 C33 C 0.3003 0.3769 0.3368 C34 C 0.2473 0.4481 0.2621 C35 C 0.2000 0.4070 0.1765 C36 C 0.2028 0.3098 0.1464 C37 C 0.2240 0.0679 0.0846 C38 C 0.1574 0.1073 0.0071 C39 C 0.1420 0.0926 -0.0799 C40 C 0.1918 0.0313 -0.0841 C41 C 0.2588 -0.0114 -0.0064 C42 C 0.2736 0.0098 0.0793 - - - ENCOCL01 Space group C2/m CELL 14.323 7.720 12.229 90.0 99.92 90.0 Co Co 0.23517 0.0 0.29769 Cl1 Cl 0.36169 0.0 -0.36840 Cl2 Cl 0.12946 0.0 0.41532 Cl3 Cl 0.27451 0.0 -0.05959 N1 N 0.3344 0.0 0.2071 C1 C 0.4000 0.2109 0.3497 C2 C 0.3906 0.1622 0.2294 N2 N 0.3075 0.1814 0.3849 N3 N 0.1590 0.1723 0.2047 C6A* C 0.0972 0.0990 0.1117 C6B* C 0.0693 0.0732 0.1486 O** O 0.0026 0.5497 0.0309 * Half-populated (disordered ethylenediamine). ** Quarter populated (disordered water, near 2/m site). - - - FABZIR Space group C2/c CELL 19.015 7.4238 14.894 90.0 119.40 90.0 W W 0.5 0.43706 0.25 O1 O 0.57900 0.5744 0.33308 O2 O 0.46308 0.3814 0.34622 N N 0.58358 0.1822 0.3312 C1 C 0.39358 0.3237 0.3424 C2 C 0.38734 0.3478 0.4302 C3 C 0.31686 0.2915 0.4310 C4 C 0.25554 0.2129 0.3450 C5 C 0.26580 0.1834 0.2616 C6 C 0.33265 0.2406 0.2556 C7 C 0.66539 0.2146 0.3432 C8 C 0.59684 0.1581 0.4390 C9 C 0.54318 0.0172 0.2682 - - - FILGIQ Space group Fdd2 CELL 20.884 16.133 17.649 90.0 90.0 90.0 Co Co 0.2107 0.0297 0.4990 Cl Cl 0.1875 -0.0610 0.7518 N1 N 0.1211 0.0004 0.4964 N2 N 0.1844 0.1413 0.4721 N3 N 0.2020 0.0602 0.6066 N4 N 0.3035 0.0624 0.5140 N5 N 0.2365 -0.0883 0.5194 N6 N 0.2198 0.0010 0.3922 O1 O 0.0962 -0.0245 0.4364 O2 O 0.0879 0.0061 0.5527 O3 O 0.1990 0.1700 0.4107 O4 O 0.1491 0.1816 0.5146 C1 C 0.2621 0.0931 0.6412 C2 C 0.3025 0.1236 0.5772 C3 C 0.3398 -0.0155 0.5364 C4 C 0.2956 -0.0822 0.5662 C5 C 0.2472 -0.1304 0.4451 C6 C 0.2563 -0.0758 0.3822 C7 C 0.3384 0.1026 0.4506 C8 C 0.1898 -0.1414 0.5616 O9 O 0.25 0.25 0.2074 - - - FOWFIG Space group C2/m CELL 7.889 9.115 10.469 90.0 95.37 90.0 Cl Cl 0.89608 0.0 0.30042 P P 0.67719 0.0 0.37977 O1 O 0.5720 -0.1322 0.3128 O3 O 0.7040 0.0 0.5182 C1 C 0.4534 -0.0757 0.2167 C3 C 0.3480 0.1556 0.1324 C4 C 0.2405 0.0758 0.0456 H3 H 0.3489 0.2756 0.1346 H4 H 0.1534 0.1365 -0.0250 - - - GIDKIN Space group C2/m CELL 11.955 12.739 5.833 90.0 110.43 90.0 Fe Fe 0.5 0.1064 0.5 S S 0.3729 0.0 0.5997 N N 0.5688 0.1755 0.7503 O O 0.6097 0.2386 0.9020 C1 C 0.2175 0.0 0.3743 C2 C 0.1603 0.0992 0.4317 C4 C 0.2103 0.0 0.1108 Original space group: I2 - - - GIHNUG Space group C2/c CELL 23.580 7.747 16.082 90.0 107.05 90.0 Cu Cu 0.0 0.0 0.0 O1 O 0.0504 0.1692 -0.0940 C1 C 0.2122 -0.6094 0.0742 C2 C 0.2744 -0.6041 0.1021 C3 C 0.3042 -0.7246 0.1606 C4 C 0.2757 -0.8495 0.1910 C5 C 0.2140 -0.8598 0.1625 C6 C 0.1830 -0.7386 0.1042 S S 0.1730 -0.4568 -0.0034 O2 O 0.1132 -0.5316 -0.0484 C7 C 0.1586 -0.3040 0.0736 C8 C 0.1143 -0.1690 0.0224 O3 O 0.1236 -0.1014 -0.0412 O4 O 0.0716 -0.1431 0.0525 N1 N -0.0269 -0.1630 -0.1020 C9 C -0.0202 -0.3346 -0.0906 C10 C -0.0410 -0.4498 -0.1575 C11 C -0.0702 -0.3908 -0.2392 C12 C -0.0768 -0.2156 -0.2529 C13 C -0.0546 -0.1034 -0.1826 - - - HANLIR Space group C2/c CELL 22.102 7.800 23.218 90.0 108.855 90.0 Br1 Br 0.42854 0.20490 0.68708 Br2 Br 0.57227 0.89788 0.64538 Br3 Br 0.42592 0.15558 0.51993 N1 N 0.3914 0.56690 0.6972 N2 N 0.3390 0.8443 0.7054 N3 N 0.6113 0.5380 0.6364 N4 N 0.6598 0.2587 0.6245 N5 N 0.3914 0.5131 0.5298 N6 N 0.3404 0.7888 0.5440 C1 C 0.4713 0.3953 0.6768 C2 C 0.4470 0.5600 0.6826 C3 C 0.4788 0.7158 0.6764 C4 C 0.5318 0.7132 0.6582 C5 C 0.5576 0.5516 0.6554 C6 C 0.5258 0.3862 0.6608 C7 C 0.3660 0.7203 0.7010 C8 C 0.6364 0.3886 0.6320 C9 C 0.4682 0.3490 0.5101 C10 C 0.4446 0.5136 0.5111 C11 C 0.4758 0.6694 0.5050 C15 C 0.3668 0.6674 0.5346 N13 N 0.2564 0.3103 0.6494 C25 C 0.2473 0.4532 0.6142 C26 C 0.2440 0.4260 0.5544 C27 C 0.2504 0.2633 0.5306 C29 C 0.2402 0.3786 0.4284 C30 C 0.2387 0.3464 0.3671 C35 C 0.2633 0.3372 0.7150 As in the C2 model, the Br atoms and the methyl groups are disordered. - - - HIRDOB Space group C2/c CELL 22.384 13.827 22.186 90.0 90.70 90.0 Cr Cr 0.5 0.0 0.5 Os Os 0.16622 -0.02724 0.25449 N1 N 0.4986 0.0212 0.3536 N2 N 0.6118 0.1454 0.5076 N3 N 0.5917 -0.1772 0.4928 C1 C 0.4988 0.0139 0.4064 C2 C 0.5716 0.0943 0.5062 C3 C 0.5578 -0.1135 0.4942 N7 N 0.2370 0.0234 0.3070 N8 N 0.2378 -0.0776 0.2060 N9 N 0.1034 0.0448 0.3045 N10 N 0.1586 0.1011 0.2110 N11 N 0.1051 -0.0986 0.1986 N12 N 0.1570 -0.1584 0.2984 C7 C 0.2330 0.0720 0.3609 C8 C 0.2816 0.0954 0.3946 C9 C 0.3362 0.0768 0.3739 C10 C 0.3433 0.0309 0.3182 C11 C 0.2914 0.0020 0.2860 C12 C 0.2938 -0.0485 0.2285 C13 C 0.3452 -0.0698 0.1984 C14 C 0.3427 -0.1178 0.1443 C15 C 0.2886 -0.1468 0.1232 C16 C 0.2387 -0.1254 0.1548 C17 C 0.0794 0.0120 0.3581 C18 C 0.0449 0.0724 0.3931 C19 C 0.0302 0.1646 0.3740 C20 C 0.0533 0.1972 0.3211 C21 C 0.0898 0.1342 0.2872 C22 C 0.1196 0.1668 0.2298 C23 C 0.1046 0.2522 0.2024 C24 C 0.1316 0.2740 0.1464 C25 C 0.1726 0.2101 0.1258 C26 C 0.1862 0.1260 0.1575 C27 C 0.0848 -0.0662 0.1441 C28 C 0.0498 -0.1217 0.1084 C29 C 0.0350 -0.2158 0.1256 C30 C 0.0552 -0.2480 0.1800 C31 C 0.0894 -0.1880 0.2156 C32 C 0.1164 -0.2218 0.2748 C33 C 0.1008 -0.3076 0.3025 C34 C 0.1269 -0.3279 0.3564 C35 C 0.1684 -0.2662 0.3818 C36 C 0.1824 -0.1824 0.3518 O1 O 0.5 -0.0782 0.25 O2 O 0.7412 0.1572 0.5166 O3 O 0.6922 -0.3017 0.5044 O7,Cl 0.3301 -0.4924 0.4862 O8 O -0.0652 0.1321 0.5030 In C2/c, the chloride ion and the water molecule O7 are disordered. - - - HIWNAC Space group C2/c CELL 19.556 5.748 49.550 90.0 91.15 90.0 Pb Pb 0.23756 -0.13686 -0.12824 Cl1 Cl 0.2851 -0.1820 -0.18365 Cl6 Cl 0.1007 -0.1016 0.14538 Cl3 Cl 0.1918 -0.1838 -0.07450 Cl4 Cl 0.3700 -0.0580 -0.10369 Cl9 Cl 0.0 -0.0901 -0.25 Cl11 Cl 0.5 0.0 0.0 Cl12 Cl 0.2326 0.3675 -0.12973 S1 S 0.0261 0.4224 0.18975 S2 S 0.0003 0.1063 -0.06226 S5 S 0.1302 0.3740 -0.24443 S7 S 0.3140 0.5380 -0.01900 N1 N 0.1133 0.2004 0.1574 N2 N 0.0973 0.0501 0.1995 N9 N 0.1036 0.0982 -0.2050 N3 N 0.0838 0.3114 -0.0974 N4 N 0.0702 0.4864 -0.0560 N7 N 0.1790 0.3802 -0.1933 N11 N 0.2950 0.3697 -0.0667 N12 N 0.3704 0.1496 -0.0415 C1 C 0.0163 0.5857 0.1585 C2 C 0.0838 0.2094 0.1810 C3 C -0.0189 -0.0588 -0.0921 C4 C 0.0568 0.3156 -0.0736 C5 C 0.1400 0.2805 -0.2112 C6 C 0.3656 0.4244 0.0078 C7 C 0.3278 0.3300 -0.0442 C13 C 0.1886 0.6127 -0.2470 - - - JOBBUX Space group C2/m CELL 14.404 13.931 8.343 90.0 112.41 90.0 Na Na 0.0 0.39881 0.5 N1 N 0.15822 0.5 0.71315 N2 N 0.11572 0.5 0.42262 N3 N 0.07334 0.25342 0.68193 C1 C 0.22701 0.5 0.87470 C2 C 0.32921 0.5 0.91787 C3 C 0.36164 0.5 0.78352 C4 C 0.29478 0.5 0.61470 C5 C 0.18958 0.5 0.57736 C6 C 0.14260 0.5 0.27271 C7 C 0.06252 0.26642 0.84702 C8 C 0.17795 0.24466 0.71204 C9 C 0.01704 0.17114 0.58993 - - - JOGHES Space group I222 CELL 31.364 16.824 12.898 90.0 90.0 90.0 N1 N 0.1006 0.4039 0.3636 C1 C 0.0716 0.4038 0.4436 O1 O 0.0837 0.4051 0.5337 N2 N 0.0283 0.4024 0.4168 C2 C 0.0153 0.4027 0.3156 N3 N -0.0262 0.4067 0.2992 C3 C 0.0456 0.4021 0.2336 C4 C 0.0865 0.4014 0.2589 C5 C 0.1464 0.4092 0.3915 C6 C 0.1658 0.3246 0.4000 O2 O 0.2020 0.3324 0.4717 C7 C 0.1853 0.3136 0.2888 O3 O 0.2176 0.2589 0.2860 C8 C 0.1999 0.3984 0.2654 O4 O 0.1685 0.4500 0.3114 C9 C 0.2032 0.4185 0.1485 O5 O 0.1629 0.4022 0.0982 P P 0.2111 0.2655 0.5555 O6 O 0.2562 0.2826 0.5890 O7 O 0.1983 0.1848 0.5182 O8 O 0.1794 0.2856 0.6492 C10 C 0.1841 0.3584 0.7094 O9 O 0.1190 0.3349 0.8064 C11 C 0.1658 0.3448 0.8166 C12 C 0.1798 0.2643 0.8676 O10 O 0.1796 0.2790 0.9804 C13 C 0.1450 0.2090 0.8404 O11 O 0.1372 0.1432 0.9152 C14 C 0.1046 0.2656 0.8380 N4 N 0.0714 0.2354 0.7633 C15 C 0.0765 0.2354 0.6564 N5 N 0.0391 0.2142 0.6118 N6 N -0.0590 0.1858 0.6102 C16 C -0.0347 0.1938 0.6956 C17 C 0.0097 0.2094 0.6906 C18 C 0.0288 0.2202 0.7900 N7 N 0.0132 0.2186 0.8794 C19 C -0.0273 0.2020 0.8781 N8 N -0.0524 0.1886 0.7904 O23 O 0.3647 0.3478 0.6406 O24 O 0.0364 0.5942 0.0664 O26 O 0.1050 0.5 0.0 O27 O 0.3577 0.3739 0.8706 O29 O 0.2564 0.4238 0.8940 O33 O 0.1804 0.0534 0.6324 O34 O 0.6799 0.5088 0.3432 In C2, atom O34 is not paired; there is a void. - - - JOSXAQ Space group R32 CELL 13.097 13.097 13.097 77.07 77.07 77.07 Tb Tb 0.0 0.0 0.0 N1 N 0.1001 0.1001 0.1001 C1 C 0.1097 0.2059 0.0376 C2 C 0.1415 0.1971 -0.0764 C3 C 0.2136 0.2307 -0.2464 C4 C 0.2704 0.2656 -0.3467 C5 C 0.2600 0.2257 -0.4290 C6 C 0.2097 0.1402 -0.4107 C7 C 0.1557 0.0994 -0.3096 C8 C 0.1566 0.1485 -0.2270 N2 N 0.1136 0.1286 -0.1191 N3 N 0.2001 0.2617 -0.1491 N8 N 0.3101 0.4020 -0.0970 C25 C 0.2667 0.4863 -0.0573 C26 C 0.3198 0.5427 -0.0188 C27 C 0.4281 0.5104 -0.0209 C28 C 0.4761 0.4241 -0.0655 C29 C 0.4121 0.3744 -0.1020 Cl Cl 0.0666 -0.0666 0.5 O1 O 0.4217 0.0990 -0.1311 O2 O 0.4509 0.0738 0.0361 O7 O 0.2625 0.2625 0.2625 The original y coordinate of C6 was probably misprinted by about 0.03, as it leads to a severely non-planar benzene ring. This atom was removed from the averaging in R32. In the same paper, the europium complex was reported in space group R3. It, too, should be in R32. - - - JOSTEQ Space group R32 Cell 13.165 13.165 13.65 77.32 77.32 77.32 Eu Eu 0.0 0.0 0.0 N1 N -0.1006 -0.1006 -0.1006 N2 N -0.1130 -0.1278 0.1168 N3 N -0.2000 -0.2602 0.1462 C1 C -0.1112 -0.2032 -0.0396 C2 C -0.1425 -0.1972 0.0754 C3 C -0.1556 -0.1488 0.2254 C4 C -0.2151 -0.2296 0.2446 C5 C -0.2708 -0.2644 0.3438 C6 C -0.2614 -0.2250 0.4261 C7 C -0.2070 -0.1450 0.4082 C8 C -0.1554 -0.1004 0.3079 N7 N -0.3090 -0.4017 0.0949 C17 C -0.4082 -0.3738 0.0979 C18 C -0.4740 -0.4253 0.0644 C19 C -0.4271 -0.5114 0.0188 C20 C -0.3202 -0.5417 0.0166 C21 C -0.2653 -0.4860 0.0562 Cl Cl -0.0657 0.0657 0.5 O1 O -0.4234 -0.0966 0.1312 O3 O -0.4506 -0.0714 -0.0343 O5 0 0.2553 0.2553 0.2553 Another oxygen atom, at x = y = z = .4503, is unpaired in R32. - - - JULLOR Space group C2/c CELL 21.988 10.560 19.596 90.0 113.58 90.0 P1 P 0.0677 0.1154 0.3408 P2 P 0.1942 0.2288 0.3284 O1 O -0.0094 0.3632 0.4376 O2 O -0.0566 0.1678 0.4413 O3 O 0.3597 0.2624 0.2950 O4 O 0.2972 0.1120 0.2122 C1 C 0.1494 0.0715 0.4150 C2 C 0.2069 0.1210 0.4081 C3 C 0.2681 0.0872 0.4612 C4 C 0.2730 0.0072 0.5185 C5 C 0.2178 -0.0428 0.5244 C6 C 0.1568 -0.0084 0.4746 C7 C 0.0592 0.2838 0.3695 C8 C 0.0112 0.2678 0.4018 C9 C -0.0110 0.1584 0.4072 C10 C 0.0040 0.0484 0.3766 C11 C -0.0544 0.3014 0.4632 C12 C -0.0275 0.3074 0.5469 C13 C -0.1229 0.3560 0.4230 C14 C 0.2802 0.3036 0.3572 C15 C 0.3015 0.2418 0.3033 C31 C 0.2668 0.1505 0.2592 C32 C 0.2041 0.1151 0.2576 C33 C 0.3580 0.1824 0.2356 C34 C 0.4184 0.0970 0.2664 C35 C 0.3564 0.2616 0.1698 - - - KACPOT Space group C2/m CELL 16.778 11.972 8.638 90.0 105.89 90.0 Mn Mn 0.0783 0.0 0.1638 P P 0.0 0.1572 0.0 C1 C 0.152 0.0 0.428 C2 C 0.241 0.0 0.451 C3 C 0.286 0.0 0.621 C4 C 0.258 -0.090 0.386 C6 C -0.061 0.244 0.116 C7 C -0.005 0.314 0.252 C8 C -0.125 0.320 0.003 C9 C -0.107 0.156 0.185 The neopentyl group C1 -- C4 may be somewhat disordered. - - - LAHWAS Space group C2/m CELL 22.413 10.633 11.514 90.0 106.620 90.0 Pt Pt 0.08248 0.0 -0.00011 S1 S 0.0404 0.1630 -0.1290 S2 S 0.1264 0.1530 0.1415 C1 C -0.012 -0.066 -0.353 C2 C -0.064 -0.128 -0.418 C3 C -0.116 -0.064 -0.484 C7 C 0.042 0.138 -0.282 C8 C 0.099 0.284 -0.076 C9 C 0.106 0.300 0.055 C10 C 0.211 0.142 0.159 C11 C 0.240 0.064 0.270 C12 C 0.270 0.132 0.375 C13 C 0.297 0.063 0.482 B1 B 0.268 0.5 0.160 B2 B 0.533 0.0 0.253 F1 F 0.304 0.398 0.174 F2 F 0.2238 0.5 0.052 F4 F 0.2393 0.5 0.243 F5 F 0.5062 0.0 0.130 F6 F 0.5683 -0.094 0.280 F7 F 0.4960 0.0 0.310 - - - MAHXUO Space group C2/m CELL 11.679 7.631 5.896 90.0 103.11 90.0 W W 0.0 0.0 0.0 Cl Cl 0.0888 0.2178 -0.1845 N N 0.1447 0.0 0.2818 C1 C 0.2241 0.0 0.4334 C2 C 0.3299 0.0 0.6292 - - - MEHXBO Space group C2/m CELL 9.519 17.479 7.138 90.0 108.77 90.0 B1 B 0.13939 0.0 0.41300 N1 N 0.18201 0.0 0.24320 B2 B 0.09354 0.08132 0.51394 N2 N 0.19836 0.13178 0.63386 C11 C 0.20475 0.06897 0.14190 C21 C 0.16003 0.19815 0.73464 C22 C 0.35833 0.12288 0.67998 - - - NEZBOJ Space group Fdd2 CELL 64.972 25.326 8.7161 90.0 90.0 90.0 Cu1 Cu 0.46736 0.34791 0.0270 Cu2 Cu 0.43568 0.34072 -0.1782 I1 I 0.47322 0.35354 -0.2706 I2 I 0.42994 0.33972 0.1208 S1 S 0.4844 0.4181 0.1658 S2 S 0.4912 0.2871 0.1398 S3 S 0.5228 0.4190 0.3560 S4 S 0.5278 0.3030 0.3428 S5 S 0.5656 0.4290 0.5415 S6 S 0.5691 0.3131 0.5501 S7 S 0.6019 0.4498 0.7328 S8 S 0.6069 0.3110 0.7335 S9 S 0.4180 0.2698 -0.2916 S10 S 0.4120 0.4017 -0.2842 S11 S 0.3758 0.2664 -0.4329 S12 S 0.3707 0.3827 -0.4302 S13 S 0.3331 0.2532 -0.6126 S14 S 0.3268 0.3681 -0.6118 S15 S 0.3008 0.2302 -0.8384 S16 S 0.2922 0.3663 -0.8310 C1 C 0.4684 0.4360 0.3308 C2 C 0.4782 0.2486 0.2826 C3 C 0.5038 0.3826 0.2584 C4 C 0.5065 0.3299 0.2514 C5 C 0.5369 0.3633 0.4138 C6 C 0.5535 0.3663 0.4952 C7 C 0.5879 0.3508 0.6512 C8 C 0.5864 0.4031 0.6488 C9 C 0.6214 0.3607 0.8358 C10 C 0.6206 0.4120 0.7935 C11 C 0.4222 0.4308 -0.4589 C12 C 0.4314 0.2552 -0.4648 C13 C 0.3964 0.3049 -0.3644 C14 C 0.3937 0.3569 -0.3610 C15 C 0.3615 0.3210 -0.4904 C16 C 0.3431 0.3154 -0.5652 C17 C 0.3134 0.2790 -0.7334 C18 C 0.3112 0.3302 -0.7318 C19 C 0.2746 0.3143 -0.8624 C20 C 0.2786 0.2636 -0.9094 - - - NIJGIW Space group Fdd2 CELL 11.301 58.089 11.863 90.0 90.0 90.0 O1 O 0.1432 0.4074 0.4499 O3 O 0.3747 0.4543 -0.1222 O5 O 0.2698 0.4271 -0.0314 O6 O 0.3875 0.4403 0.5111 O7 O 0.4022 0.4052 0.4310 O12 O 0.1404 0.4022 0.2618 C2 C 0.2634 0.4523 0.1694 C4 C 0.1779 0.4116 0.3425 C5 C 0.3156 0.4633 0.0644 C7 C 0.2374 0.4842 0.0260 C10 C 0.3350 0.4328 0.2271 C14 C 0.2711 0.4309 0.3453 C15 C 0.3586 0.4264 0.4398 C16 C 0.4452 0.4706 0.0879 C19 C 0.1803 0.4903 0.2306 C21 C 0.2495 0.4696 0.2675 C23 C 0.0557 0.3890 0.4639 C24 C 0.4685 0.4395 0.2387 C26 C 0.1378 0.4780 -0.0574 C28 C 0.5185 0.4500 0.1288 C29 C 0.3715 0.4404 -0.2244 C30 C 0.3164 0.4456 -0.0330 C33 C 0.2012 0.4544 0.3628 C35 C 0.1813 0.4972 0.1246 C38 C 0.4914 0.3991 0.5176 C40 C 0.5180 0.3737 0.5048 The original x coordinate of C40 was misprinted (.3919 instead of .3819) in the CSD. - - - NOGMUR Space group Fdd2 CELL 37.769 29.227 9.799 90.0 90.0 90.0 Ru Ru 0.4394 0.3732 0.4997 Si Si 0.5013 0.3769 0.4785 P1 P 0.4518 0.3755 0.7232 P2 P 0.4422 0.2957 0.4894 C1 C 0.4062 0.3800 0.3114 C2 C 0.3835 0.3846 0.4178 C3 C 0.3933 0.4219 0.4917 C4 C 0.4214 0.4424 0.4328 C5 C 0.4308 0.4150 0.3134 C6 C 0.5200 0.4369 0.4398 C7 C 0.5262 0.3416 0.3487 C8 C 0.4990 0.3674 0.7654 C9 C 0.5216 0.3640 0.6530 C10 C 0.5579 0.3574 0.6805 C11 C 0.5704 0.3549 0.8130 C12 C 0.5480 0.3607 0.9264 C13 C 0.5117 0.3668 0.9006 C14 C 0.4430 0.4290 0.8172 C15 C 0.4254 0.4308 0.9402 C16 C 0.4216 0.4724 1.0086 C17 C 0.4356 0.5124 0.9553 C18 C 0.4532 0.5113 0.8344 C19 C 0.4564 0.4694 0.7566 C20 C 0.4281 0.3332 0.8296 C21 C 0.4449 0.2985 0.9043 C22 C 0.4244 0.2658 0.9726 C23 C 0.3880 0.2679 0.9718 C24 C 0.3713 0.3031 0.8981 C25 C 0.3910 0.3350 0.8268 C26 C 0.4015 0.2647 0.5432 C27 C 0.4470 0.2722 0.3163 C28 C 0.4766 0.2622 0.5780 - - - NOQZUO Space group I222 CELL 11.387 15.547 12.320 90.0 90.0 90.0 Zn1 Zn 0.0758 0.6026 0.3156 Zn2 Zn 0.1214 0.5 0.5 O O 0.0 0.5 0.3798 N1 N 0.2258 0.5448 0.2234 N2 N 0.1986 0.6062 0.4418 C1 C 0.3119 0.5260 0.3105 C2 C 0.3150 0.5937 0.3962 C3 C 0.1946 0.4674 0.1639 C4 C 0.2742 0.6094 0.1494 C5 C 0.1961 0.6828 0.5126 C6 C 0.0100 0.7044 0.2382 C7 C 0.0705 0.7882 0.2692 - - - NUFYOC Space group Aba2 CELL 13.430 12.631 15.636 90.0 90.0 90.0 Ni Ni 0.39974 0.23318 0.38743 Mn Mn 0.5 0.0 0.50606 N1 N 0.3924 0.0511 0.6012 N2 N 0.3890 0.0541 0.6758 N3 N 0.3838 0.0602 0.7485 N4 N 0.4021 0.0650 0.3998 N5 N 0.3796 0.0045 0.3454 N6 N 0.3590 -0.0560 0.2920 N7 N 0.4054 0.3992 0.4000 N8 N 0.3194 0.2476 0.5028 N9 N 0.4776 0.2329 0.2720 N10 N 0.2757 0.2335 0.3074 N11 N 0.5438 0.2296 0.4566 O1 O 0.5792 0.1528 0.4944 O2 O 0.5974 0.3090 0.4533 C1 C 0.3376 0.4334 0.4688 C2 C 0.3387 0.3530 0.5396 C3 C 0.3093 0.2360 0.2191 C4 C 0.4065 0.2331 0.2036 - - - NUHJOP Space group C2/m CELL 19.219 13.798 8.112 90.0 111.59 90.0 Re Re 0.12814 0.0 0.89593 O O 0.17793 0.0 0.7670 N1 N 0.16846 0.10118 1.0874 N3 N 0.04068 0.08889 0.8024 C1 C -0.02611 0.05124 0.6893 C2 C -0.07304 0.12515 0.6138 C3 C -0.03815 0.21292 0.6793 C4 C 0.03550 0.18963 0.7999 C5 C 0.09328 0.24174 0.9200 C6 C 0.15475 0.20080 1.0583 C7 C 0.20988 0.25121 1.1991 C8 C 0.25246 0.18447 1.3108 C9 C 0.22838 0.09104 1.2427 C10 C 0.25792 0.0 1.3176 C20 C 0.09238 0.35372 0.9146 C21 C 0.32451 0.0 1.4928 F1 F 0.0379 0.3869 0.7790 F2 F 0.1559 0.3896 0.9177 F3 F 0.0777 0.3884 1.0501 F4 F 0.3539 0.0864 1.5483 F5 F 0.3782 -0.0538 1.4770 F6 F 0.3046 -0.0370 1.6168 In space group C2, all F atoms are 50-50 disordered. In the revised C2/m structure, only F4, F5 and F6 are disordered. - - - PEMGAP Space group C2/c CELL 11.068 12.338 12.479 90.0 100.51 90.0 Yb Yb 0.5 0.3572 0.75 C1 C 0.2596 0.3891 0.7242 C2 C 0.3039 0.4927 0.7480 C3 C 0.3598 0.5220 0.6622 C4 C 0.3442 0.4379 0.5822 C5 C 0.2760 0.3566 0.6264 C6 C 0.1843 0.3451 0.7819 O O 0.5444 0.1871 0.6568 C13 C 0.5603 0.1902 0.5482 C14 C 0.4896 0.0913 0.6926 - - - PIJLUP Space group C2/c CELL 13.314 8.036 12.774 90.0 105.75 90.0 Mg Mg 0.0 0.61098 0.25 N N 0.1143 0.4018 0.2701 C1 C -0.0046 0.7275 0.0973 C2 C -0.0920 0.8545 0.0549 C3 C 0.0484 0.2536 0.2302 C4 C 0.1728 0.3780 0.3849 C5 C 0.1892 0.4245 0.2050 - - - PIZZON Space group C2/c CELL 20.902 12.029 13.853 90.0 103.060 90.0 S S 0.17018 0.0400 0.5244 P P 0.14780 0.0462 0.3842 O1 O 0.0872 0.1208 0.3329 O2 O 0.1288 -0.0656 0.3250 O3 O 0.2016 0.0917 0.3295 O4 O -0.0548 0.2438 0.3838 O5 O 0.0390 0.3194 0.3606 O6 O 0.0628 -0.2424 0.3646 O7 O 0.1504 -0.3533 0.3708 O8 O 0.3490 0.2446 0.3854 O9 O 0.3296 0.0654 0.3477 C1 C 0.0270 0.1230 0.3610 C2 C 0.1638 -0.1648 0.3475 C3 C 0.2408 0.1839 0.3620 C4 C -0.0054 0.0332 0.3754 C5 C 0.0058 0.2396 0.3676 C6 C 0.2274 -0.1738 0.3522 C7 C 0.1196 -0.2566 0.3624 C8 C 0.2191 0.2798 0.3844 C9 C 0.3114 0.1560 0.3638 C10 C -0.0822 0.3540 0.3908 C11 C 0.1114 -0.4512 0.3815 C12 C 0.4182 0.2306 0.3786 - - - RENPAB Space group C2/m CELL 11.332 7.588 7.961 90.0 115.36 90.0 Hf Hf 0.0 0.0 0.0 F1 F 0.1371 0.1826 0.0665 F3 F 0.0062 0.0 0.2549 N N 0.2486 0.5 0.2037 C1 C 0.2308 0.5 0.3771 C2 C 0.0893 0.5 0.3403 C3 C 0.0705 0.5 0.5161 - - - RULYIG Space group R32 CELL 14.949 14.949 14.949 88.16 88.16 88.16 Ga 0.6445 0.1055 0.2613 P1 0.6108 0.0 0.3892 P2 0.7742 0.0 0.2258 C1 0.6158 0.0604 0.4974 C2 0.5542 0.1432 0.4984 C3 0.5943 0.0020 0.5819 C4 0.7098 0.0932 0.5049 C5 0.8918 0.0414 0.2358 C6 0.9249 0.1008 0.1599 C11 0.8920 0.1005 0.3216 C12 0.9581 -0.0371 0.2496 C17 0.5552 0.1151 0.1657 C18 0.4569 0.1442 0.1837 C19 0.4435 0.2241 0.2438 C20 0.4114 0.1642 0.0920 C21 0.3127 0.1882 0.0995 C22 0.6793 0.2286 0.2960 C23 0.7046 0.2897 0.2110 C24 0.7958 0.3370 0.2212 C25 0.6300 0.3619 0.1979 C26 0.7121 0.2310 0.1282 In the original (C2) description several atoms in the butyl groups showed "high thermal parameters", indicating disorder; U(equiv) values were as large as 0.36 A**2. Some restraints were introduced, but several bond lengths and angles were unsatisfactory. A few atoms were deleted from the averaging in R32. The final R was 0.082 for 2945 reflections greater than 3 sigma, and 0.212 for all 6052 reflections. - - - RUMDUY Space group C2/m CELL 15.370 12.259 11.727 90.0 125.99 90.0 ND N 0.6117 0.5 0.2072 N1 N 0.7888 0.3892 0.2948 N3 N 0.6942 0.5 0.5096 O1 O 0.6762 0.4120 0.4409 O3 O 0.7293 0.5 0.6346 O4 O 0.3974 0.5 0.0017 O5 O 0.4575 0.5 0.2246 O6 O 0.5498 0.6807 0.1174 C1 C 0.7929 0.7202 0.3042 C2 C 0.8757 0.7812 0.3192 C3 C 0.9567 0.7285 0.3254 C4 C 1.0424 0.5550 0.3330 C9 C 0.8725 0.4409 0.3078 C11 C 0.9582 0.6150 0.3224 C13 C 0.3812 0.5 0.0967 C14 C 0.2686 0.5 0.0518 C15 C 0.5 0.7282 0.0 C18 C 0.5 0.8508 0.0 In space group C2, the methyl group C18 was disordered, lying slightly off the C2 axis; its mate (in C2/m), C16, lay on the C2. Before averaging in C2/m, C18 was moved onto the C2. - - - SAPACU Sapce group P3(1)21 CELL 12.728 12.728 16.476 90.0 90.0 120.0 Cu Cu 0.7985 -0.1320 0.0887 O1 O 0.7457 -0.1303 -0.0205 O2 O 0.8464 -0.1344 0.2016 O3 O 0.7702 -0.2004 0.3244 O4 O 0.9537 0.0203 0.0775 N N 0.6392 -0.2398 0.1292 C1 C 0.5347 -0.2639 0.0955 C2 C 0.5306 -0.2281 0.0092 C3 C 0.4140 -0.2571 -0.0187 C4 C 0.4006 -0.2329 -0.1015 C5 C 0.4991 -0.1742 -0.1489 C6 C 0.6151 -0.1392 -0.1218 C7 C 0.6350 -0.1635 -0.0424 C8 C 0.7601 -0.1992 0.2495 C9 C 0.6328 -0.2788 0.2134 C10 C 0.6013 -0.4129 0.2221 C11 C 0.4714 -0.5058 0.2039 C12 C 0.4290 -0.5439 0.1243 C13 C 0.3067 -0.6250 0.1076 C14 C 0.2248 -0.6704 0.1745 C15 C 0.2667 -0.6301 0.2495 C16 C 0.3865 -0.5491 0.2667 - - - SIPWAP Space group F222 CELL 25.4558 12.3569 26.0933 90.0 90.0 90.0 Cu Cu 0.28772 0.33200 -0.01436 Br1 Br 0.25 0.25 0.06441 Br2 Br 0.35136 0.5 0.0 N1 N 0.3463 0.2216 -0.0257 N2 N 0.2546 0.1004 -0.0703 O1 O 0.3917 0.0722 -0.0499 O2 O 0.3177 0.0288 -0.1209 C1 C 0.4595 0.1622 0.1201 C2 C 0.5068 0.1746 0.1472 C3 C 0.5369 0.2660 0.1404 C4 C 0.5208 0.3436 0.1058 C5 C 0.4747 0.3318 0.0793 C6 C 0.4431 0.2407 0.0861 C7 C 0.3916 0.2297 0.0584 C8 C 0.3985 0.2328 0.0001 C9 C 0.4301 0.1364 -0.0208 C10 C 0.3472 0.1324 -0.0498 C11 C 0.3034 0.0872 -0.0803 C12 C 0.2690 -0.0068 -0.1448 C13 C 0.2257 0.0424 -0.1121 C14 C 0.1890 0.1200 -0.1394 C15 C 0.1536 0.0680 -0.1777 C16 C 0.1546 0.0971 -0.2293 C17 C 0.1200 0.0525 -0.2642 C18 C 0.0842 -0.0232 -0.2488 C19 C 0.0826 -0.0526 -0.1971 C20 C 0.1173 -0.0084 -0.1635 C41 C 0.1674 0.7594 -0.2988 *O5 O 0.2230 0.6254 -0.2572 *C43 C 0.1919 0.7060 -0.2555 Note: The solvent acetone CO group, O5--C43--C41, is disordered (in C2, too). No details are given. It lies close to a site of 222 symmetry. * Half-populated sites. - - - TARFUN Space group C2/m CELL 15.796 7.332 14.498 90.0 113.3 90.0 N1 N 0.0895 0.0 0.6602 N2 N 0.3672 0.0 0.3411 C1 C 0.1768 0.0 0.6912 C2 C 0.2400 0.0 0.8007 C3 C 0.2681 0.1628 0.8514 C4 C 0.3247 0.1616 0.9529 C5 C 0.3521 0.0 1.0031 C8 C 0.2179 0.0 0.6149 C9 C 0.1630 0.0 0.5134 C10 C 0.2007 0.0 0.4431 C11 C 0.2952 0.0 0.4731 C12 C 0.3506 0.0 0.5727 C13 C 0.3128 0.0 0.6438 C14 C 0.3358 0.0 0.3990 C15 C 0.0467 0.0 0.7306 C16 C 0.0242 0.1627 0.7628 C17 C -0.0230 0.1618 0.8262 C18 C -0.0452 0.0 0.8573 - - - TIWXOM Space group C2/m CELL 10.557 11.542 6.545 90.0 103.78 90.0 N1 N 0.2679 0.0 0.8645 N2 N 0.0966 0.0 0.2390 O1 O 0.4110 -0.1368 1.2561 C1 C 0.4612 -0.0627 1.3920 C3 C 0.2388 0.0990 0.7642 C4 C 0.1777 0.1045 0.5574 C5 C 0.1500 0.0 0.4466 O3 O 0.0 0.2124 0.0 - - - VALTIL Space group Fdd2 CELL 46.931 29.985 9.016 90.0 90.0 90.0 Ni Ni 0.3727 0.4258 0.2492 S1 S 0.0622 0.2187 -0.0316 S2 S 0.0620 0.1810 -0.2240 N1 N 0.3463 0.4051 0.4330 C1 C 0.3554 0.4320 0.5671 C2 C 0.3682 0.4783 0.5256 O1 O 0.3900 0.4708 0.4054 C3 C 0.3175 0.4152 0.3857 C4 C 0.3136 0.4611 0.3169 O2 O 0.3391 0.4692 0.2200 C5 C 0.3517 0.3586 0.4645 C6 C 0.3316 0.3331 0.5775 O3 O 0.3055 0.3212 0.4958 N2 N 0.3972 0.4463 0.0721 C7 C 0.3900 0.4170 -0.0617 C8 C 0.3765 0.3728 -0.0062 O4 O 0.3540 0.3816 0.1006 C9 C 0.4276 0.4388 0.1286 C10 C 0.4307 0.3906 0.1990 O5 O 0.4072 0.3829 0.2974 C11 C 0.3926 0.4931 0.0375 O7 O 0.0694 0.2717 0.2030 O8 O 0.0609 0.3443 0.1994 C12 C 0.0351 0.2579 -0.0539 C13 C 0.0115 0.2526 -0.1558 C14 C -0.0084 0.2823 -0.1646 C15 C -0.0097 0.3201 -0.0727 C16 C 0.0140 0.3301 0.0120 C17 C 0.0348 0.2973 0.0398 C18 C 0.0571 0.3031 0.1616 C19 C 0.0361 0.1341 -0.1840 C20 C 0.0191 0.1405 -0.0656 C21 C -0.0004 0.1037 -0.0392 C22 C 0.0008 0.0641 -0.1152 C23 C 0.0211 0.0609 -0.2386 C24 C 0.0390 0.0980 -0.2582 C25 C 0.0599 0.0910 -0.3946 C26 C 0.4112 0.5090 -0.1116 O9 O 0.4368 0.5226 -0.0498 O15 O 0.0733 0.1247 -0.4420 O16 O 0.0627 0.0535 -0.4598 - - - VIHYIU Space group C2/m CELL 11.136 8.218 9.832 90.0 93.196 90.0 W W 0.0 0.0 0.0 Cl1 Cl 0.0 0.2822 0.0 Cl3 Cl 0.1321 0.0 0.1941 P P -0.1932 0.0 0.1256 C1 C -0.201 0.0 0.313 C2 C -0.339 0.0 0.340 C3 C -0.140 0.158 0.369 - - - WEVZAY Space group C2/m CELL 22.263 14.970 15.478 90.0 120.81 90.0 Au Au 0.54486 0.0 0.26959 P P 0.5428 0.1539 0.2742 C1 C 0.4542 0.1950 0.2194 C2 C 0.4378 0.2797 0.1806 C3 C 0.3702 0.3120 0.1395 C4 C 0.3190 0.2596 0.1370 C5 C 0.3353 0.1750 0.1757 C6 C 0.4030 0.1428 0.2168 C7 C 0.5902 0.1963 0.4020 C8 C 0.5602 0.2530 0.4394 C9 C 0.5994 0.2856 0.5368 C10 C 0.6687 0.2618 0.5966 C11 C 0.6988 0.2052 0.5590 C12 C 0.6596 0.1724 0.4618 C13 C 0.5811 0.2110 0.2110 C14 C 0.5761 0.1724 0.1259 C15 C 0.6036 0.2161 0.0747 C16 C 0.6363 0.2983 0.1086 C17 C 0.6413 0.3369 0.1937 C18 C 0.6138 0.2932 0.2448 C19 C 0.7417 0.0 0.1816 C20 C 0.8135 0.0 0.2358 C21 C 0.8490 0.0 0.3403 C22 C 0.8126 0.0 0.3905 C23 C 0.7407 0.0 0.3364 C24 C 0.7052 0.0 0.2319 C25 C 0.7042 0.0 0.0720 C26 C 0.6304 0.0 0.0131 C27 C 0.7407 0.0 0.0199 C28 C 0.8508 0.0 0.4998 C29 C 0.8173 0.0 0.5563 C30 C 0.9241 0.0 0.5576 N1 N 0.5697 0.0 -0.0344 N2 N 0.7707 0.0 -0.0221 N3 N 0.7897 0.0 0.6018 N4 N 0.9841 0.0 0.6049 The diethylether solvate is disordered; coordinates not available. - - - XETCMO01 Space group C2/c CELL 10.886 17.769 18.060 90.0 104.01 90.0 Mo Mo 0.08682 0.21104 0.67290 S1 S 0.30395 0.2116 0.7573 S2 S 0.1584 0.0740 0.7336 S3 S 0.1514 0.1546 0.5602 S4 S -0.0989 0.1572 0.5858 O1 O 0.0 0.2165 0.75 O2 O 0.1036 0.3004 0.6486 N1 N 0.3878 0.0828 0.8300 N2 N -0.0506 0.0982 0.4584 C1 C 0.2942 0.1191 0.7799 C2 C -0.0018 0.1350 0.5254 C3 C 0.5048 0.1254 0.8719 C4 C 0.3786 0.0004 0.8466 C5 C 0.0382 0.0742 0.4114 C6 C -0.1900 0.0752 0.4332 C7 C 0.4794 0.1625 0.9436 C8 C 0.3401 -0.0110 0.9209 C9 C 0.0572 0.1372 0.3566 C10 C -0.2612 0.1368 0.3805 The original (space group, C2) coordinates for C8, which is paired (in C2/c) with C17, leads to a C8...C8 distance (across the C2 axis) of 2.12 A. It was deleted, and the coordinates of C17 used in the C2c description. - - - YEDVOS Space group C2/m CELL 9.971 10.325 12.617 90.0 102.64 90.0 Cr Cr 0.5 0.5 0.5 C1 C 0.7081 0.4220 0.5571 B1 B 0.5996 0.3635 0.6308 B2 B 0.7804 0.3616 0.6836 B3 B 0.8502 0.5 0.6333 B5 B 0.5286 0.5 0.6825 B6 B 0.6668 0.4141 0.7655 B7 B 0.8234 0.5 0.7670 S S 0.3522 0.3598 0.9160 C3 C 0.4356 0.5 0.9636 C5 C 0.2111 0.4361 0.8374 - - - YINCUT Space group C2/m CELL 22.1075 6.491 5.957 90.0 100.168 90.0 Cs Cs 0.1833 0.0 0.1600 N N 0.4415 0.0 0.6931 B1 B 0.4030 0.0 0.4496 B2 B 0.4068 0.1331 0.2067 B3 B 0.3427 0.0 0.0736 B5 B 0.3401 0.1330 0.3201 O O 0.4470 0.5 0.6551 - - - ZEPWUM Space group C2/m CELL 12.3274 10.0383 16.9350 90.0 95.097 90.0 Fe1 Fe 1.0 0.0 0.0 Fe2 Fe 0.71994 0.0 -0.34633 S S 0.7794 0.0 0.3864 F4 F 0.8550 0.107 0.2624 F6 F 0.7068 0.0 0.2423 O1 O 0.7255 0.112 0.3990 O3 O 0.8790 0.0 0.4223 C1 C 1.0078 0.113 -0.1024 C2 C 1.1129 0.070 -0.0735 C5 C 0.9430 0.0 -0.1229 C6 C 0.8268 0.0 -0.1618 C7 C 0.7645 0.124 -0.1384 C9 C 0.8409 0.0 -0.2500 C10 C 0.8508 0.114 -0.2990 C11 C 0.8682 0.068 -0.3766 C14 C 0.5762 0.110 -0.3595 C15 C 0.6050 0.068 -0.4313 C18 C 0.5617 0.0 -0.3135 C19 C 0.7973 0.0 0.2783 Two disordered (in C2) anions are omitted. - - - ZEVQEW Space group R3-bar c CELL 8.43 8.43 73.93 90.0 90.0 120.0 Cl1 Cl 0.0 0.0 0.29276 Cl2 Cl 0.3333 0.6667 0.2608 O O 0.4773 -0.0380 0.18181 N N 0.3333 0.6667 0.20530 C1 C 0.4719 -0.1413 0.21122 C2 C 0.4556 -0.0026 0.20000 C5 C 0.4337 0.0616 0.16922 The "hydronium ions" and water molecules (?) are badly disordered. There are coordinates four eight O atoms, with populations of 1.0, 1.0, 0.7, 0.6, 0.8, 0.7, 0.5 and 0.7; the first two are presumably water molecules and the others hydroniums. All have large B's, ranging from 7.5 to 17.3. The O---O distances make little sense. These O's have been deleted. - - - ZICZIU Space grooup C2/m CELL 18.652 20.331 12.756 90.0 109.74 90.0 S1 S 0.8174 -0.2167 0.2804 S2 S 0.7902 -0.0773 0.3416 S7 S 0.6266 -0.0826 0.2159 S8 S 0.6314 -0.2231 0.1457 S9 S 1.0542 -0.0840 0.2342 S10 S 0.9130 -0.0722 0.0356 S11 S 0.7449 -0.0722 -0.1540 S12 S 0.5734 -0.0806 -0.2541 C1 C 0.7562 -0.1512 0.2699 C2 C 0.6803 -0.1538 0.2117 C3 C 0.7059 -0.0324 0.2788 C7 C 0.9817 -0.0324 0.1470 C9 C 0.8636 0.0 -0.0196 C10 C 0.7937 0.0 -0.0987 C11 C 0.6553 -0.0321 -0.1970 C13 C 0.9099 -0.1858 0.3643 C14 C 0.9465 -0.1402 0.3030 C33 C 1.0038 -0.1337 0.3002 C18 C 0.6276 -0.2129 0.0024 C19 C 0.6004 -0.1492 -0.0518 C20 C 0.5903 -0.1523 -0.1744 C23 C 0.2517 -0.0332 -0.5799 C24 C 0.3216 -0.0695 -0.5280 C25 C 0.3930 -0.0328 -0.4835 C30 C 0.3204 -0.1364 -0.5196 C31 C 0.2492 -0.1707 -0.5593 C32 C 0.3876 -0.1732 -0.4647 N3 N 0.1916 -0.1962 -0.5912 N4 N 0.4432 -0.2000 -0.4203 Note: The ethylene grouping C14-C33 in one of the S-C-C-C-S chains is apparently disordered: the C2/m coordinates lead to a C14--C33 distance of 1.09 A. (In C2, the distances are 1.50 and 1.42.) In general, the distances are notably better in C2/m. - - - ZIFKII Space group I222 CELL 10.177 43.288 4.649 90.0 90.0 90.0 Rb Rb 0.0 0.0 0.0 Zn Zn 0.5 0.0 0.0 S1 S 0.3563 0.6260 0.2868 S3 S 0.3816 0.6938 0.3197 S5 S 0.3798 0.7684 0.3254 S7 S 0.3556 0.8356 0.2909 C1 C 0.4574 0.5928 0.3848 C3 C 0.4448 0.6579 0.4156 C5 C 0.5 0.7162 0.5 C6 C 0.5 0.7459 0.5 C7 C 0.4484 0.8050 0.4254 C9 C 0.4780 0.8671 0.3521 S9 S 0.1706 0.4484 0.9846 C11 C 0.2928 0.4627 1.1554 N N 0.3799 0.4734 1.2768