TITL s001 in space group C12/c1 CELL 0.71073 21.5033 6.2034 19.1972 90.000 114.465 90.000 ZERR 4.00 0.0015 0.0004 0.0013 0.001 0.007 0.007 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H N O UNIT 108 116 4 16 MERG 2 WGHT 0.10000 FVAR 1.00000 C1 1 0.022100 0.258000 0.314800 11.00000 0.03100 0.02700 = 0.02700 -0.00100 0.00970 -0.00030 C2 1 0.024300 0.481700 0.318000 11.00000 0.03100 0.02700 = 0.03200 -0.00470 0.01000 -0.00080 C3 1 0.000000 0.596200 0.250000 10.50000 0.03500 0.02000 = 0.03800 0.00000 0.01300 0.00000 C4 1 0.044300 0.123800 0.387000 11.00000 0.03900 0.02110 = 0.02900 -0.00150 0.01260 -0.00130 C5 1 0.112300 0.124000 0.520800 11.00000 0.05000 0.03700 = 0.02600 0.00380 0.00620 -0.01300 C6 1 0.172300 0.246600 0.576300 11.00000 0.04400 0.03400 = 0.02400 0.00140 0.01220 -0.00830 C7 1 0.161300 0.436600 0.609700 11.00000 0.03100 0.04200 = 0.03000 -0.00080 0.01170 -0.00300 C8 1 0.217400 0.546000 0.663100 11.00000 0.03700 0.03700 = 0.03600 -0.00460 0.01680 -0.00450 C9 1 0.283300 0.475300 0.683500 11.00000 0.03600 0.04000 = 0.02900 -0.00550 0.01100 -0.00560 C10 1 0.293400 0.289700 0.649200 11.00000 0.03800 0.03900 = 0.03200 0.00120 0.01480 0.00210 C11 1 0.239000 0.174400 0.595000 11.00000 0.04900 0.02900 = 0.02500 0.00200 0.01710 -0.00070 C12 1 0.254800 -0.019000 0.557000 11.00000 0.06800 0.03600 = 0.04100 -0.00300 0.02600 0.00100 C13 1 0.090300 0.521600 0.589800 11.00000 0.03400 0.05700 = 0.05900 0.00000 0.01500 0.00200 C14 1 0.343200 0.596300 0.741400 11.00000 0.04000 0.05700 = 0.04300 -0.01600 0.01100 -0.00900 N1 3 0.000000 0.144500 0.250000 10.50000 0.03200 0.02500 = 0.02700 0.00000 0.00900 0.00000 O1 4 0.024800 -0.054300 0.389950 11.00000 0.06200 0.03000 = 0.03000 -0.00050 0.01050 -0.00920 O2 4 0.087970 0.235600 0.447030 11.00000 0.04630 0.03080 = 0.02330 -0.00090 0.00620 -0.01160 H2 2 0.042000 0.554600 0.365800 11.00000 0.03700 H3 2 0.000000 0.749300 0.250000 10.50000 0.03800 H5A 2 0.125900 -0.025400 0.515400 11.00000 0.04900 H5B 2 0.075600 0.118000 0.539200 11.00000 0.04900 H8 2 0.210000 0.673300 0.686000 11.00000 0.04300 H10 2 0.338700 0.239500 0.662900 11.00000 0.04300 H12A 2 0.236500 0.005100 0.501700 11.00000 0.07000 H12B 2 0.233700 -0.147900 0.567400 11.00000 0.07000 H12C 2 0.304400 -0.039200 0.577400 11.00000 0.07000 H13A 2 0.092500 0.643700 0.623100 11.00000 0.07700 H13B 2 0.062000 0.407300 0.597000 11.00000 0.07700 H13C 2 0.070100 0.569000 0.536300 11.00000 0.07700 H14A 2 0.337600 0.750800 0.729800 11.00000 0.07300 H14B 2 0.385500 0.545600 0.739200 11.00000 0.07300 H14C 2 0.345400 0.571200 0.792700 11.00000 0.07300 HKLF 4 END