TITL 04src0422 CELL 0.71073 23.507 18.121 21.007 90 118.687 90 ZERR 8 0.005 0.004 0.004 0.00 0.003 0.00 LATT 7 SYMM -x,y,1/2-z SFAC C H N O Cl Zn UNIT 232 200 104 192 40 12 FVAR 1.00 Zn1 6 0.000000 0.941000 0.750000 0.500000 0.0438 0.0366 = 0.0496 0 0.0268 0 Zn2 6 0.000000 1.184940 0.750000 0.500000 0.0212 0.0358 = 0.0438 0 0.0141 0 Zn3 6 0.000000 1.429920 0.750000 0.500000 0.0527 0.0341 = 0.0531 0 0.0199 0 C1 1 0.010500 0.817600 0.863400 1.000000 0.104 0.048 = 0.077 0.001 0.069 0.006 H1 2 0.054200 0.833700 0.890900 1.000000 0.079 C2 1 -0.010500 0.758800 0.888800 1.000000 0.115 0.059 = 0.092 0.011 0.074 0.005 H2 2 0.017500 0.735300 0.933500 1.000000 0.094 C3 1 -0.072600 0.736000 0.847600 1.000000 0.119 0.064 = 0.11 0.003 0.078 -0.014 H3 2 -0.087400 0.694800 0.863500 1.000000 0.106 C4 1 -0.114200 0.769300 0.785000 1.000000 0.104 0.053 = 0.105 -0.009 0.075 -0.019 H4 2 -0.157600 0.752600 0.757200 1.000000 0.093 C5 1 -0.091100 0.829100 0.762800 1.000000 0.086 0.046 = 0.085 -0.021 0.066 -0.02 C6 1 -0.131700 0.871200 0.697600 1.000000 0.064 0.06 = 0.075 -0.028 0.051 -0.033 C7 1 -0.199700 0.860100 0.647300 1.000000 0.065 0.089 = 0.087 -0.036 0.05 -0.044 H7 2 -0.222200 0.820600 0.655100 1.000000 0.09 C8 1 -0.231600 0.904800 0.589900 1.000000 0.055 0.111 = 0.078 -0.033 0.033 -0.043 H8 2 -0.275900 0.895500 0.556300 1.000000 0.097 C9 1 -0.199700 0.965000 0.579700 1.000000 0.042 0.1 = 0.067 -0.026 0.024 -0.029 H9 2 -0.221800 0.997900 0.540100 1.000000 0.084 C10 1 -0.134600 0.975100 0.629200 1.000000 0.036 0.07 = 0.055 -0.021 0.025 -0.02 C11 1 -0.095500 1.038200 0.627200 1.000000 0.029 0.058 = 0.046 -0.01 0.015 -0.006 C12 1 0.062000 1.082400 0.687500 1.000000 0.028 0.04 = 0.04 0.001 0.018 0.003 C13 1 0.112400 1.138300 0.728400 1.000000 0.024 0.054 = 0.045 -0.005 0.017 -0.005 C14 1 0.172700 1.140400 0.732300 1.000000 0.029 0.083 = 0.063 -0.018 0.025 -0.006 H14 2 0.184600 1.105800 0.706800 1.000000 0.069 C15 1 0.215000 1.195000 0.774700 1.000000 0.033 0.097 = 0.076 -0.02 0.026 -0.013 H15 2 0.256100 1.199400 0.776700 1.000000 0.082 C16 1 0.198400 1.243600 0.814700 1.000000 0.033 0.083 = 0.065 -0.018 0.018 -0.02 H16 2 0.228600 1.278700 0.846800 1.000000 0.075 C17 1 0.136700 1.238900 0.806000 1.000000 0.029 0.056 = 0.041 -0.003 0.013 -0.012 C18 1 0.108600 1.292300 0.836200 1.000000 0.031 0.045 = 0.032 0.002 0.007 -0.008 C19 1 -0.025700 1.334600 0.852100 1.000000 0.043 0.045 = 0.046 -0.01 0.016 -0.003 C20 1 -0.070800 1.399100 0.833300 1.000000 0.048 0.048 = 0.067 -0.014 0.028 -0.008 C21 1 -0.111000 1.411900 0.862700 1.000000 0.062 0.063 = 0.094 -0.014 0.048 -0.005 H21 2 -0.109800 1.380400 0.899500 1.000000 0.082 C22 1 -0.152600 1.470200 0.838500 1.000000 0.07 0.068 = 0.121 -0.012 0.053 0.004 H22 2 -0.180200 1.480200 0.858700 1.000000 0.1 C23 1 -0.154200 1.514800 0.784100 1.000000 0.063 0.059 = 0.113 -0.016 0.035 0.009 H23 2 -0.183700 1.554900 0.766100 1.000000 0.098 C24 1 -0.111800 1.500500 0.755700 1.000000 0.053 0.044 = 0.081 -0.016 0.02 0.002 C25 1 -0.110100 1.540600 0.698200 1.000000 0.069 0.037 = 0.074 -0.012 0.009 0.008 C26 1 -0.152500 1.598400 0.660800 1.000000 0.087 0.045 = 0.082 -0.014 -0.002 0.02 H26 2 -0.184800 1.613200 0.673200 1.000000 0.107 C27 1 -0.147200 1.633900 0.605800 1.000000 0.099 0.041 = 0.086 -0.002 -0.011 0.012 H27 2 -0.175200 1.674000 0.581000 1.000000 0.118 C28 1 -0.100400 1.611100 0.586100 1.000000 0.099 0.048 = 0.083 0.012 -0.002 -0.001 H28 2 -0.096200 1.635600 0.548600 1.000000 0.115 C29 1 -0.059600 1.550200 0.623900 1.000000 0.08 0.048 = 0.074 0.011 0.009 -0.001 H29 2 -0.029400 1.532100 0.609900 1.000000 0.095 N1 3 -0.028100 0.852000 0.802300 1.000000 0.089 0.04 = 0.074 -0.007 0.062 -0.008 N2 3 -0.102000 0.929800 0.685700 1.000000 0.047 0.055 = 0.057 -0.025 0.032 -0.026 N3 3 -0.124000 1.098000 0.588400 1.000000 0.028 0.088 = 0.056 0.013 -0.002 0.002 H3A 2 -0.100400 1.136100 0.589200 1.000000 0.08 H3B 2 -0.166500 1.099600 0.561800 1.000000 0.08 N4 3 -0.032500 1.028900 0.669100 1.000000 0.025 0.041 = 0.047 -0.004 0.017 -0.001 N5 3 0.005000 1.094100 0.683000 1.000000 0.021 0.038 = 0.039 -0.001 0.011 -0.001 N6 3 0.077300 1.021600 0.663600 1.000000 0.032 0.049 = 0.05 -0.006 0.024 0 H6A 2 0.048400 0.986300 0.643300 1.000000 0.05 H6B 2 0.116300 1.016700 0.668000 1.000000 0.05 N7 3 0.094900 1.186800 0.764100 1.000000 0.021 0.05 = 0.041 -0.001 0.013 -0.008 N8 3 0.140900 1.355400 0.865500 1.000000 0.042 0.044 = 0.049 0 0.015 -0.013 H8A 2 0.122900 1.389900 0.879400 1.000000 0.058 H8B 2 0.180000 1.362000 0.870800 1.000000 0.058 N9 3 0.049100 1.277600 0.826200 1.000000 0.036 0.038 = 0.036 0 0.014 -0.006 N10 3 0.017300 1.342100 0.828600 1.000000 0.035 0.041 = 0.04 -0.005 0.013 -0.005 N11 3 -0.031500 1.277900 0.888400 1.000000 0.061 0.06 = 0.049 0.002 0.035 0 H11A 2 -0.005100 1.240000 0.899200 1.000000 0.064 H11B 2 -0.061800 1.278100 0.901600 1.000000 0.064 N12 3 -0.071500 1.442500 0.782800 1.000000 0.048 0.045 = 0.058 -0.012 0.019 0.002 N13 3 -0.063800 1.518500 0.679100 1.000000 0.068 0.041 = 0.071 0.005 0.014 0.001 O31 4 0.117500 0.157400 0.563100 1.000000 0.101 0.095 = 0.115 0.006 0.034 -0.054 O32 4 0.223400 0.197800 0.625400 1.000000 0.079 0.059 = 0.105 -0.014 0.059 -0.016 O33 4 0.170300 0.195100 0.498000 1.000000 0.133 0.159 = 0.106 -0.039 0.079 -0.003 O34 4 0.141400 0.279300 0.561300 1.000000 0.124 0.066 = 0.114 -0.001 0.072 0.003 Cl31 5 0.163530 0.205980 0.560350 1.000000 0.0765 0.0455 = 0.093 -0.0121 0.0579 -0.016 O41 4 0.223500 0.909900 0.592000 0.418000 0.05 0.098 = 0.125 -0.025 0.032 0.009 O42 4 0.237100 0.880800 0.705100 0.418000 0.116 0.089 = 0.134 0.01 0.025 0.002 O43 4 0.207000 1.000000 0.661800 0.418000 0.052 0.07 = 0.104 -0.006 0.044 -0.007 O44 4 0.133600 0.904600 0.609000 0.418000 0.064 0.081 = 0.138 -0.031 0.041 -0.008 Cl41 5 0.200600 0.924400 0.642200 0.418000 0.068 0.075 = 0.118 -0.022 0.035 -0.002 O51 4 0.137400 0.577600 0.488800 0.535000 0.109 0.045 = 0.072 0.004 0.074 -0.009 O52 4 0.235500 0.638500 0.547600 0.535000 0.065 0.206 = 0.11 0.001 0.049 0 O53 4 0.140700 0.701800 0.515000 0.535000 0.125 0.068 = 0.089 -0.019 0.034 0.005 O54 4 0.174400 0.614500 0.607300 0.535000 0.1 0.114 = 0.064 -0.003 0.051 0.018 Cl51 5 0.173300 0.633400 0.542000 0.535000 0.055 0.092 = 0.054 -0.001 0.029 0 O101 4 0.061600 0.825700 0.487000 1.000000 0.144 0.118 = 0.074 -0.006 0.045 -0.072 O102 4 0.017200 0.059500 0.474100 1.000000 0.119 0.09 = 0.053 -0.008 0.03 -0.068 O103 4 0.002900 0.563300 0.519700 0.535000 0.094 0.195 = 0.172 0.022 0.036 0.009 O46 4 0.248800 0.948000 0.606500 0.582000 0.063 0.112 = 0.115 -0.039 0.05 0.004 O47 4 0.181400 0.861600 0.617300 0.582000 0.077 0.078 = 0.144 -0.017 0.021 0.003 O48 4 0.202300 0.972400 0.679900 0.582000 0.046 0.108 = 0.101 -0.036 0.037 0.008 O49 4 0.137900 0.970700 0.555300 0.582000 0.063 0.078 = 0.1 -0.022 0.03 0.006 Cl46 5 0.192800 0.938500 0.614300 0.582000 0.042 0.071 = 0.1 -0.043 0.03 0.012 O56 4 0.056800 0.596800 0.520500 0.465000 0.076 0.145 = 0.14 0.002 0.06 0.01 O57 4 0.151800 0.561800 0.515600 0.465000 0.087 0.038 = 0.066 0.033 0.066 0.014 O58 4 0.116200 0.683100 0.495800 0.465000 0.093 0.066 = 0.073 -0.009 0.023 0.013 O59 4 0.157900 0.632700 0.609400 0.465000 0.094 0.109 = 0.07 -0.001 0.035 0.034 Cl56 5 0.119800 0.616500 0.534300 0.465000 0.078 0.084 = 0.073 -0.002 0.043 0.011 O104 4 0.257600 0.695800 0.515300 0.465000 0.084 0.183 = 0.09 -0.003 0.025 0.021 END