427 atoms 2 bonds 1 angles 0 dihedrals 0 impropers 8 atom types 1 bond types 1 angle types 0 dihedral types 0 improper types 0.000000000 26.714000000 xlo xhi 0.000000000 26.714000000 ylo yhi 0.000000000 26.714000000 zlo zhi Masses 1 12.0107 # C (C_1) 2 15.9994 # O (O_1) 3 65.38 # Zn (Zn3f2) 4 15.9994 # O (O_3_f) 5 15.9994 # O (O_2) 6 12.0107 # C (C_2) 7 12.0107 # C (C_R) 8 1.00794 # H (H_) Atoms 1 1 2 0.000000 21.195500 6.678500 6.678500 0 0 0 # O (O_1) 2 1 1 0.000000 20.035500 6.678500 6.678500 0 0 0 # C (C_1) 3 1 2 0.000000 18.875500 6.678500 6.678500 0 0 0 # O (O_1) 4 2 3 0.000000 1.121000 -1.121000 -1.121000 0 0 0 # Zn (Zn3f2) 5 2 3 0.000000 -1.121000 1.121000 -1.121000 0 0 0 # Zn (Zn3f2) 6 2 3 0.000000 -1.121000 -1.121000 1.121000 0 0 0 # Zn (Zn3f2) 7 2 3 0.000000 1.121000 1.121000 1.121000 0 0 0 # Zn (Zn3f2) 8 2 4 0.000000 0.000000 -0.000000 -0.000000 0 0 0 # O (O_3_f) 9 2 5 0.000000 0.824000 -0.824000 -2.997000 0 0 0 # O (O_2) 10 2 5 0.000000 -0.824000 0.824000 -2.997000 0 0 0 # O (O_2) 11 2 6 0.000000 0.000000 -0.000000 -3.583000 0 0 0 # C (C_2) 12 2 5 0.000000 -2.997000 0.824000 -0.824000 0 0 0 # O (O_2) 13 2 5 0.000000 -2.997000 -0.824000 0.824000 0 0 0 # O (O_2) 14 2 6 0.000000 -3.583000 -0.000000 -0.000000 0 0 0 # C (C_2) 15 2 5 0.000000 -0.824000 -2.997000 0.824000 0 0 0 # O (O_2) 16 2 5 0.000000 0.824000 -2.997000 -0.824000 0 0 0 # O (O_2) 17 2 6 0.000000 0.000000 -3.583000 -0.000000 0 0 0 # C (C_2) 18 2 5 0.000000 0.824000 0.824000 2.997000 0 0 0 # O (O_2) 19 2 5 0.000000 -0.824000 -0.824000 2.997000 0 0 0 # O (O_2) 20 2 6 0.000000 0.000000 -0.000000 3.583000 0 0 0 # C (C_2) 21 2 5 0.000000 -0.824000 2.997000 -0.824000 0 0 0 # O (O_2) 22 2 5 0.000000 0.824000 2.997000 0.824000 0 0 0 # O (O_2) 23 2 6 0.000000 0.000000 3.583000 -0.000000 0 0 0 # C (C_2) 24 2 5 0.000000 2.997000 0.824000 0.824000 0 0 0 # O (O_2) 25 2 5 0.000000 2.997000 -0.824000 -0.824000 0 0 0 # O (O_2) 26 2 6 0.000000 3.583000 -0.000000 -0.000000 0 0 0 # C (C_2) 27 3 7 0.000000 5.126280 -0.000000 -0.000000 0 0 0 # C (C_R) 28 3 7 0.000000 5.786620 0.835376 0.835376 0 0 0 # C (C_R) 29 3 7 0.000000 7.183170 0.874338 0.874338 0 0 0 # C (C_R) 30 3 7 0.000000 7.939200 -0.000000 -0.000000 0 0 0 # C (C_R) 31 3 7 0.000000 7.278860 -0.834605 -0.834605 0 0 0 # C (C_R) 32 3 7 0.000000 5.882310 -0.873546 -0.873546 0 0 0 # C (C_R) 33 4 7 0.000000 0.000000 5.126280 -0.000000 0 0 0 # C (C_R) 34 4 7 0.000000 0.835376 5.786620 0.835376 0 0 0 # C (C_R) 35 4 7 0.000000 0.874338 7.183170 0.874338 0 0 0 # C (C_R) 36 4 7 0.000000 0.000000 7.939200 -0.000000 0 0 0 # C (C_R) 37 4 7 0.000000 -0.834605 7.278860 -0.834605 0 0 0 # C (C_R) 38 4 7 0.000000 -0.873546 5.882310 -0.873546 0 0 0 # C (C_R) 39 5 7 0.000000 0.000000 -0.000000 5.126280 0 0 0 # C (C_R) 40 5 7 0.000000 0.835376 0.835376 5.786620 0 0 0 # C (C_R) 41 5 7 0.000000 0.874338 0.874338 7.183170 0 0 0 # C (C_R) 42 5 7 0.000000 0.000000 -0.000000 7.939200 0 0 0 # C (C_R) 43 5 7 0.000000 -0.834605 -0.834605 7.278860 0 0 0 # C (C_R) 44 5 7 0.000000 -0.873546 -0.873546 5.882310 0 0 0 # C (C_R) 45 6 3 0.000000 11.943000 1.121000 1.121000 0 0 0 # Zn (Zn3f2) 46 6 3 0.000000 14.185000 1.121000 -1.121000 0 0 0 # Zn (Zn3f2) 47 6 3 0.000000 14.185000 -1.121000 1.121000 0 0 0 # Zn (Zn3f2) 48 6 3 0.000000 11.943000 -1.121000 -1.121000 0 0 0 # Zn (Zn3f2) 49 6 4 0.000000 13.064000 -0.000000 -0.000000 0 0 0 # O (O_3_f) 50 6 5 0.000000 12.240000 2.997000 0.824000 0 0 0 # O (O_2) 51 6 5 0.000000 13.888000 2.997000 -0.824000 0 0 0 # O (O_2) 52 6 6 0.000000 13.064000 3.583000 -0.000000 0 0 0 # C (C_2) 53 6 5 0.000000 16.061000 0.824000 -0.824000 0 0 0 # O (O_2) 54 6 5 0.000000 16.061000 -0.824000 0.824000 0 0 0 # O (O_2) 55 6 6 0.000000 16.647000 -0.000000 -0.000000 0 0 0 # C (C_2) 56 6 5 0.000000 13.888000 -0.824000 2.997000 0 0 0 # O (O_2) 57 6 5 0.000000 12.240000 0.824000 2.997000 0 0 0 # O (O_2) 58 6 6 0.000000 13.064000 0.000000 3.583000 0 0 0 # C (C_2) 59 6 5 0.000000 12.240000 -2.997000 -0.824000 0 0 0 # O (O_2) 60 6 5 0.000000 13.888000 -2.997000 0.824000 0 0 0 # O (O_2) 61 6 6 0.000000 13.064000 -3.583000 0.000000 0 0 0 # C (C_2) 62 6 5 0.000000 13.888000 0.824000 -2.997000 0 0 0 # O (O_2) 63 6 5 0.000000 12.240000 -0.824000 -2.997000 0 0 0 # O (O_2) 64 6 6 0.000000 13.064000 -0.000000 -3.583000 0 0 0 # C (C_2) 65 6 5 0.000000 10.067000 -0.824000 -0.824000 0 0 0 # O (O_2) 66 6 5 0.000000 10.067000 0.824000 0.824000 0 0 0 # O (O_2) 67 6 6 0.000000 9.481000 -0.000000 -0.000000 0 0 0 # C (C_2) 68 7 3 0.000000 1.121000 14.185000 -1.121000 0 0 0 # Zn (Zn3f2) 69 7 3 0.000000 1.121000 11.943000 1.121000 0 0 0 # Zn (Zn3f2) 70 7 3 0.000000 -1.121000 14.185000 1.121000 0 0 0 # Zn (Zn3f2) 71 7 3 0.000000 -1.121000 11.943000 -1.121000 0 0 0 # Zn (Zn3f2) 72 7 4 0.000000 0.000000 13.064000 -0.000000 0 0 0 # O (O_3_f) 73 7 5 0.000000 2.997000 13.888000 -0.824000 0 0 0 # O (O_2) 74 7 5 0.000000 2.997000 12.240000 0.824000 0 0 0 # O (O_2) 75 7 6 0.000000 3.583000 13.064000 0.000000 0 0 0 # C (C_2) 76 7 5 0.000000 0.824000 12.240000 2.997000 0 0 0 # O (O_2) 77 7 5 0.000000 -0.824000 13.888000 2.997000 0 0 0 # O (O_2) 78 7 6 0.000000 0.000000 13.064000 3.583000 0 0 0 # C (C_2) 79 7 5 0.000000 -0.824000 16.061000 0.824000 0 0 0 # O (O_2) 80 7 5 0.000000 0.824000 16.061000 -0.824000 0 0 0 # O (O_2) 81 7 6 0.000000 0.000000 16.647000 -0.000000 0 0 0 # C (C_2) 82 7 5 0.000000 -2.997000 12.240000 -0.824000 0 0 0 # O (O_2) 83 7 5 0.000000 -2.997000 13.888000 0.824000 0 0 0 # O (O_2) 84 7 6 0.000000 -3.583000 13.064000 -0.000000 0 0 0 # C (C_2) 85 7 5 0.000000 0.824000 10.067000 0.824000 0 0 0 # O (O_2) 86 7 5 0.000000 -0.824000 10.067000 -0.824000 0 0 0 # O (O_2) 87 7 6 0.000000 0.000000 9.481000 -0.000000 0 0 0 # C (C_2) 88 7 5 0.000000 -0.824000 12.240000 -2.997000 0 0 0 # O (O_2) 89 7 5 0.000000 0.824000 13.888000 -2.997000 0 0 0 # O (O_2) 90 7 6 0.000000 0.000000 13.064000 -3.583000 0 0 0 # C (C_2) 91 8 3 0.000000 1.121000 -1.121000 14.185000 0 0 0 # Zn (Zn3f2) 92 8 3 0.000000 -1.121000 1.121000 14.185000 0 0 0 # Zn (Zn3f2) 93 8 3 0.000000 1.121000 1.121000 11.943000 0 0 0 # Zn (Zn3f2) 94 8 3 0.000000 -1.121000 -1.121000 11.943000 0 0 0 # Zn (Zn3f2) 95 8 4 0.000000 0.000000 -0.000000 13.064000 0 0 0 # O (O_3_f) 96 8 5 0.000000 0.824000 -0.824000 16.061000 0 0 0 # O (O_2) 97 8 5 0.000000 -0.824000 0.824000 16.061000 0 0 0 # O (O_2) 98 8 6 0.000000 0.000000 -0.000000 16.647000 0 0 0 # C (C_2) 99 8 5 0.000000 -0.824000 2.997000 13.888000 0 0 0 # O (O_2) 100 8 5 0.000000 0.824000 2.997000 12.240000 0 0 0 # O (O_2) 101 8 6 0.000000 -0.000000 3.583000 13.064000 0 0 0 # C (C_2) 102 8 5 0.000000 2.997000 0.824000 12.240000 0 0 0 # O (O_2) 103 8 5 0.000000 2.997000 -0.824000 13.888000 0 0 0 # O (O_2) 104 8 6 0.000000 3.583000 0.000000 13.064000 0 0 0 # C (C_2) 105 8 5 0.000000 -0.824000 -0.824000 10.067000 0 0 0 # O (O_2) 106 8 5 0.000000 0.824000 0.824000 10.067000 0 0 0 # O (O_2) 107 8 6 0.000000 0.000000 -0.000000 9.481000 0 0 0 # C (C_2) 108 8 5 0.000000 -2.997000 0.824000 13.888000 0 0 0 # O (O_2) 109 8 5 0.000000 -2.997000 -0.824000 12.240000 0 0 0 # O (O_2) 110 8 6 0.000000 -3.583000 -0.000000 13.064000 0 0 0 # C (C_2) 111 8 5 0.000000 -0.824000 -2.997000 12.240000 0 0 0 # O (O_2) 112 8 5 0.000000 0.824000 -2.997000 13.888000 0 0 0 # O (O_2) 113 8 6 0.000000 0.000000 -3.583000 13.064000 0 0 0 # C (C_2) 114 9 7 0.000000 21.001720 0.000000 -0.000000 0 0 0 # C (C_R) 115 9 7 0.000000 20.341380 0.835376 -0.835376 0 0 0 # C (C_R) 116 9 7 0.000000 18.944830 0.874338 -0.874338 0 0 0 # C (C_R) 117 9 7 0.000000 18.188800 -0.000000 -0.000000 0 0 0 # C (C_R) 118 9 7 0.000000 18.849140 -0.834605 0.834605 0 0 0 # C (C_R) 119 9 7 0.000000 20.245690 -0.873546 0.873546 0 0 0 # C (C_R) 120 10 7 0.000000 13.064000 0.000000 7.937720 0 0 0 # C (C_R) 121 10 7 0.000000 12.228624 0.835376 7.277380 0 0 0 # C (C_R) 122 10 7 0.000000 12.189662 0.874338 5.880830 0 0 0 # C (C_R) 123 10 7 0.000000 13.064000 0.000000 5.124800 0 0 0 # C (C_R) 124 10 7 0.000000 13.898605 -0.834605 5.785140 0 0 0 # C (C_R) 125 10 7 0.000000 13.937546 -0.873545 7.181690 0 0 0 # C (C_R) 126 11 7 0.000000 13.064000 7.937720 -0.000000 0 0 0 # C (C_R) 127 11 7 0.000000 12.228624 7.277380 0.835376 0 0 0 # C (C_R) 128 11 7 0.000000 12.189662 5.880830 0.874337 0 0 0 # C (C_R) 129 11 7 0.000000 13.064000 5.124800 -0.000000 0 0 0 # C (C_R) 130 11 7 0.000000 13.898605 5.785140 -0.834605 0 0 0 # C (C_R) 131 11 7 0.000000 13.937546 7.181690 -0.873546 0 0 0 # C (C_R) 132 12 7 0.000000 0.000000 13.064000 7.937720 0 0 0 # C (C_R) 133 12 7 0.000000 0.835376 12.228624 7.277380 0 0 0 # C (C_R) 134 12 7 0.000000 0.874338 12.189662 5.880830 0 0 0 # C (C_R) 135 12 7 0.000000 0.000000 13.064000 5.124800 0 0 0 # C (C_R) 136 12 7 0.000000 -0.834605 13.898605 5.785140 0 0 0 # C (C_R) 137 12 7 0.000000 -0.873546 13.937546 7.181690 0 0 0 # C (C_R) 138 13 7 0.000000 0.000000 21.001720 -0.000000 0 0 0 # C (C_R) 139 13 7 0.000000 0.835376 20.341380 -0.835376 0 0 0 # C (C_R) 140 13 7 0.000000 0.874338 18.944830 -0.874338 0 0 0 # C (C_R) 141 13 7 0.000000 0.000000 18.188800 -0.000000 0 0 0 # C (C_R) 142 13 7 0.000000 -0.834605 18.849140 0.834605 0 0 0 # C (C_R) 143 13 7 0.000000 -0.873546 20.245690 0.873546 0 0 0 # C (C_R) 144 14 7 0.000000 7.937720 13.064000 0.000000 0 0 0 # C (C_R) 145 14 7 0.000000 7.277380 12.228624 0.835376 0 0 0 # C (C_R) 146 14 7 0.000000 5.880830 12.189662 0.874338 0 0 0 # C (C_R) 147 14 7 0.000000 5.124800 13.064000 0.000000 0 0 0 # C (C_R) 148 14 7 0.000000 5.785140 13.898605 -0.834605 0 0 0 # C (C_R) 149 14 7 0.000000 7.181690 13.937546 -0.873546 0 0 0 # C (C_R) 150 15 7 0.000000 -0.000000 7.937720 13.064000 0 0 0 # C (C_R) 151 15 7 0.000000 0.835376 7.277380 12.228624 0 0 0 # C (C_R) 152 15 7 0.000000 0.874338 5.880830 12.189662 0 0 0 # C (C_R) 153 15 7 0.000000 -0.000000 5.124800 13.064000 0 0 0 # C (C_R) 154 15 7 0.000000 -0.834605 5.785140 13.898605 0 0 0 # C (C_R) 155 15 7 0.000000 -0.873546 7.181690 13.937546 0 0 0 # C (C_R) 156 16 7 0.000000 7.937720 0.000000 13.064000 0 0 0 # C (C_R) 157 16 7 0.000000 7.277380 0.835376 12.228624 0 0 0 # C (C_R) 158 16 7 0.000000 5.880830 0.874338 12.189662 0 0 0 # C (C_R) 159 16 7 0.000000 5.124800 0.000000 13.064000 0 0 0 # C (C_R) 160 16 7 0.000000 5.785140 -0.834605 13.898605 0 0 0 # C (C_R) 161 16 7 0.000000 7.181690 -0.873546 13.937546 0 0 0 # C (C_R) 162 17 7 0.000000 0.000000 -0.000000 21.001720 0 0 0 # C (C_R) 163 17 7 0.000000 -0.835376 0.835376 20.341380 0 0 0 # C (C_R) 164 17 7 0.000000 -0.874338 0.874338 18.944830 0 0 0 # C (C_R) 165 17 7 0.000000 0.000000 -0.000000 18.188800 0 0 0 # C (C_R) 166 17 7 0.000000 0.834605 -0.834605 18.849140 0 0 0 # C (C_R) 167 17 7 0.000000 0.873546 -0.873546 20.245690 0 0 0 # C (C_R) 168 18 3 0.000000 14.185000 -1.121000 11.943000 0 0 0 # Zn (Zn3f2) 169 18 3 0.000000 14.185000 1.121000 14.185000 0 0 0 # Zn (Zn3f2) 170 18 3 0.000000 11.943000 1.121000 11.943000 0 0 0 # Zn (Zn3f2) 171 18 3 0.000000 11.943000 -1.121000 14.185000 0 0 0 # Zn (Zn3f2) 172 18 4 0.000000 13.064000 0.000000 13.064000 0 0 0 # O (O_3_f) 173 18 5 0.000000 16.061000 -0.824000 12.240000 0 0 0 # O (O_2) 174 18 5 0.000000 16.061000 0.824000 13.888000 0 0 0 # O (O_2) 175 18 6 0.000000 16.647000 0.000000 13.064000 0 0 0 # C (C_2) 176 18 5 0.000000 13.888000 2.997000 13.888000 0 0 0 # O (O_2) 177 18 5 0.000000 12.240000 2.997000 12.240000 0 0 0 # O (O_2) 178 18 6 0.000000 13.064000 3.583000 13.064000 0 0 0 # C (C_2) 179 18 5 0.000000 12.240000 0.824000 10.067000 0 0 0 # O (O_2) 180 18 5 0.000000 13.888000 -0.824000 10.067000 0 0 0 # O (O_2) 181 18 6 0.000000 13.064000 0.000000 9.481000 0 0 0 # C (C_2) 182 18 5 0.000000 10.067000 -0.824000 13.888000 0 0 0 # O (O_2) 183 18 5 0.000000 10.067000 0.824000 12.240000 0 0 0 # O (O_2) 184 18 6 0.000000 9.481000 0.000000 13.064000 0 0 0 # C (C_2) 185 18 5 0.000000 13.888000 0.824000 16.061000 0 0 0 # O (O_2) 186 18 5 0.000000 12.240000 -0.824000 16.061000 0 0 0 # O (O_2) 187 18 6 0.000000 13.064000 0.000000 16.647000 0 0 0 # C (C_2) 188 18 5 0.000000 12.240000 -2.997000 13.888000 0 0 0 # O (O_2) 189 18 5 0.000000 13.888000 -2.997000 12.240000 0 0 0 # O (O_2) 190 18 6 0.000000 13.064000 -3.583000 13.064000 0 0 0 # C (C_2) 191 19 3 0.000000 14.185000 11.943000 -1.121000 0 0 0 # Zn (Zn3f2) 192 19 3 0.000000 11.943000 11.943000 1.121000 0 0 0 # Zn (Zn3f2) 193 19 3 0.000000 14.185000 14.185000 1.121000 0 0 0 # Zn (Zn3f2) 194 19 3 0.000000 11.943000 14.185000 -1.121000 0 0 0 # Zn (Zn3f2) 195 19 4 0.000000 13.064000 13.064000 -0.000000 0 0 0 # O (O_3_f) 196 19 5 0.000000 13.888000 10.067000 -0.824000 0 0 0 # O (O_2) 197 19 5 0.000000 12.240000 10.067000 0.824000 0 0 0 # O (O_2) 198 19 6 0.000000 13.064000 9.481000 -0.000000 0 0 0 # C (C_2) 199 19 5 0.000000 12.240000 12.240000 2.997000 0 0 0 # O (O_2) 200 19 5 0.000000 13.888000 13.888000 2.997000 0 0 0 # O (O_2) 201 19 6 0.000000 13.064000 13.064000 3.583000 0 0 0 # C (C_2) 202 19 5 0.000000 16.061000 13.888000 0.824000 0 0 0 # O (O_2) 203 19 5 0.000000 16.061000 12.240000 -0.824000 0 0 0 # O (O_2) 204 19 6 0.000000 16.647000 13.064000 -0.000000 0 0 0 # C (C_2) 205 19 5 0.000000 12.240000 16.061000 -0.824000 0 0 0 # O (O_2) 206 19 5 0.000000 13.888000 16.061000 0.824000 0 0 0 # O (O_2) 207 19 6 0.000000 13.064000 16.647000 -0.000000 0 0 0 # C (C_2) 208 19 5 0.000000 10.067000 12.240000 0.824000 0 0 0 # O (O_2) 209 19 5 0.000000 10.067000 13.888000 -0.824000 0 0 0 # O (O_2) 210 19 6 0.000000 9.481000 13.064000 -0.000000 0 0 0 # C (C_2) 211 19 5 0.000000 12.240000 13.888000 -2.997000 0 0 0 # O (O_2) 212 19 5 0.000000 13.888000 12.240000 -2.997000 0 0 0 # O (O_2) 213 19 6 0.000000 13.064000 13.064000 -3.583000 0 0 0 # C (C_2) 214 20 3 0.000000 1.121000 14.185000 14.185000 0 0 0 # Zn (Zn3f2) 215 20 3 0.000000 -1.121000 14.185000 11.943000 0 0 0 # Zn (Zn3f2) 216 20 3 0.000000 1.121000 11.943000 11.943000 0 0 0 # Zn (Zn3f2) 217 20 3 0.000000 -1.121000 11.943000 14.185000 0 0 0 # Zn (Zn3f2) 218 20 4 0.000000 0.000000 13.064000 13.064000 0 0 0 # O (O_3_f) 219 20 5 0.000000 0.824000 16.061000 13.888000 0 0 0 # O (O_2) 220 20 5 0.000000 -0.824000 16.061000 12.240000 0 0 0 # O (O_2) 221 20 6 0.000000 0.000000 16.647000 13.064000 0 0 0 # C (C_2) 222 20 5 0.000000 -0.824000 13.888000 10.067000 0 0 0 # O (O_2) 223 20 5 0.000000 0.824000 12.240000 10.067000 0 0 0 # O (O_2) 224 20 6 0.000000 0.000000 13.064000 9.481000 0 0 0 # C (C_2) 225 20 5 0.000000 2.997000 12.240000 12.240000 0 0 0 # O (O_2) 226 20 5 0.000000 2.997000 13.888000 13.888000 0 0 0 # O (O_2) 227 20 6 0.000000 3.583000 13.064000 13.064000 0 0 0 # C (C_2) 228 20 5 0.000000 -0.824000 10.067000 13.888000 0 0 0 # O (O_2) 229 20 5 0.000000 0.824000 10.067000 12.240000 0 0 0 # O (O_2) 230 20 6 0.000000 0.000000 9.481000 13.064000 0 0 0 # C (C_2) 231 20 5 0.000000 -2.997000 13.888000 12.240000 0 0 0 # O (O_2) 232 20 5 0.000000 -2.997000 12.240000 13.888000 0 0 0 # O (O_2) 233 20 6 0.000000 -3.583000 13.064000 13.064000 0 0 0 # C (C_2) 234 20 5 0.000000 -0.824000 12.240000 16.061000 0 0 0 # O (O_2) 235 20 5 0.000000 0.824000 13.888000 16.061000 0 0 0 # O (O_2) 236 20 6 0.000000 0.000000 13.064000 16.647000 0 0 0 # C (C_2) 237 21 7 0.000000 13.064000 0.000000 18.190280 0 0 0 # C (C_R) 238 21 7 0.000000 13.899376 0.835376 18.850620 0 0 0 # C (C_R) 239 21 7 0.000000 13.938337 0.874338 20.247170 0 0 0 # C (C_R) 240 21 7 0.000000 13.064000 0.000001 21.003200 0 0 0 # C (C_R) 241 21 7 0.000000 12.229395 -0.834605 20.342860 0 0 0 # C (C_R) 242 21 7 0.000000 12.190454 -0.873545 18.946310 0 0 0 # C (C_R) 243 22 7 0.000000 13.064000 5.126280 13.064000 0 0 0 # C (C_R) 244 22 7 0.000000 12.228624 5.786620 12.228624 0 0 0 # C (C_R) 245 22 7 0.000000 12.189662 7.183170 12.189662 0 0 0 # C (C_R) 246 22 7 0.000000 13.064000 7.939200 13.064000 0 0 0 # C (C_R) 247 22 7 0.000000 13.898605 7.278860 13.898605 0 0 0 # C (C_R) 248 22 7 0.000000 13.937546 5.882310 13.937545 0 0 0 # C (C_R) 249 23 7 0.000000 18.190280 0.000000 13.064000 0 0 0 # C (C_R) 250 23 7 0.000000 18.850620 0.835376 13.899376 0 0 0 # C (C_R) 251 23 7 0.000000 20.247170 0.874338 13.938338 0 0 0 # C (C_R) 252 23 7 0.000000 21.003200 0.000000 13.064000 0 0 0 # C (C_R) 253 23 7 0.000000 20.342860 -0.834605 12.229395 0 0 0 # C (C_R) 254 23 7 0.000000 18.946310 -0.873545 12.190455 0 0 0 # C (C_R) 255 24 7 0.000000 13.064000 18.190280 -0.000000 0 0 0 # C (C_R) 256 24 7 0.000000 12.228624 18.850620 -0.835376 0 0 0 # C (C_R) 257 24 7 0.000000 12.189662 20.247170 -0.874338 0 0 0 # C (C_R) 258 24 7 0.000000 13.064000 21.003200 -0.000000 0 0 0 # C (C_R) 259 24 7 0.000000 13.898605 20.342860 0.834605 0 0 0 # C (C_R) 260 24 7 0.000000 13.937546 18.946310 0.873545 0 0 0 # C (C_R) 261 25 7 0.000000 13.064000 13.064000 5.126280 0 0 0 # C (C_R) 262 25 7 0.000000 12.228624 12.228624 5.786620 0 0 0 # C (C_R) 263 25 7 0.000000 12.189662 12.189663 7.183170 0 0 0 # C (C_R) 264 25 7 0.000000 13.064000 13.064000 7.939200 0 0 0 # C (C_R) 265 25 7 0.000000 13.898605 13.898605 7.278860 0 0 0 # C (C_R) 266 25 7 0.000000 13.937546 13.937546 5.882310 0 0 0 # C (C_R) 267 26 7 0.000000 18.190280 13.064000 -0.000000 0 0 0 # C (C_R) 268 26 7 0.000000 18.850620 12.228624 -0.835376 0 0 0 # C (C_R) 269 26 7 0.000000 20.247170 12.189662 -0.874338 0 0 0 # C (C_R) 270 26 7 0.000000 21.003200 13.064000 -0.000000 0 0 0 # C (C_R) 271 26 7 0.000000 20.342860 13.898605 0.834605 0 0 0 # C (C_R) 272 26 7 0.000000 18.946310 13.937546 0.873545 0 0 0 # C (C_R) 273 27 7 0.000000 0.000000 13.064000 18.190280 0 0 0 # C (C_R) 274 27 7 0.000000 -0.835376 12.228624 18.850620 0 0 0 # C (C_R) 275 27 7 0.000000 -0.874338 12.189662 20.247170 0 0 0 # C (C_R) 276 27 7 0.000000 0.000000 13.064000 21.003200 0 0 0 # C (C_R) 277 27 7 0.000000 0.834605 13.898605 20.342860 0 0 0 # C (C_R) 278 27 7 0.000000 0.873546 13.937546 18.946310 0 0 0 # C (C_R) 279 28 7 0.000000 5.126280 13.064000 13.064000 0 0 0 # C (C_R) 280 28 7 0.000000 5.786620 12.228624 12.228624 0 0 0 # C (C_R) 281 28 7 0.000000 7.183170 12.189662 12.189662 0 0 0 # C (C_R) 282 28 7 0.000000 7.939200 13.064000 13.064000 0 0 0 # C (C_R) 283 28 7 0.000000 7.278860 13.898605 13.898605 0 0 0 # C (C_R) 284 28 7 0.000000 5.882310 13.937546 13.937546 0 0 0 # C (C_R) 285 29 7 0.000000 0.000000 18.190280 13.064000 0 0 0 # C (C_R) 286 29 7 0.000000 0.835376 18.850620 13.899376 0 0 0 # C (C_R) 287 29 7 0.000000 0.874338 20.247170 13.938338 0 0 0 # C (C_R) 288 29 7 0.000000 0.000000 21.003200 13.064000 0 0 0 # C (C_R) 289 29 7 0.000000 -0.834605 20.342860 12.229395 0 0 0 # C (C_R) 290 29 7 0.000000 -0.873546 18.946310 12.190454 0 0 0 # C (C_R) 291 30 3 0.000000 14.185000 14.185000 11.943000 0 0 0 # Zn (Zn3f2) 292 30 3 0.000000 11.943000 11.943000 11.943000 0 0 0 # Zn (Zn3f2) 293 30 3 0.000000 14.185000 11.943000 14.185000 0 0 0 # Zn (Zn3f2) 294 30 3 0.000000 11.943000 14.185000 14.185000 0 0 0 # Zn (Zn3f2) 295 30 4 0.000000 13.064000 13.064000 13.064000 0 0 0 # O (O_3_f) 296 30 5 0.000000 13.888000 13.888000 10.067000 0 0 0 # O (O_2) 297 30 5 0.000000 12.240000 12.240000 10.067000 0 0 0 # O (O_2) 298 30 6 0.000000 13.064000 13.064000 9.481000 0 0 0 # C (C_2) 299 30 5 0.000000 12.240000 10.067000 12.240000 0 0 0 # O (O_2) 300 30 5 0.000000 13.888000 10.067000 13.888000 0 0 0 # O (O_2) 301 30 6 0.000000 13.064000 9.481000 13.064000 0 0 0 # C (C_2) 302 30 5 0.000000 16.061000 12.240000 13.888000 0 0 0 # O (O_2) 303 30 5 0.000000 16.061000 13.888000 12.240000 0 0 0 # O (O_2) 304 30 6 0.000000 16.647000 13.064000 13.064000 0 0 0 # C (C_2) 305 30 5 0.000000 12.240000 13.888000 16.061000 0 0 0 # O (O_2) 306 30 5 0.000000 13.888000 12.240000 16.061000 0 0 0 # O (O_2) 307 30 6 0.000000 13.064000 13.064000 16.647000 0 0 0 # C (C_2) 308 30 5 0.000000 10.067000 12.240000 12.240000 0 0 0 # O (O_2) 309 30 5 0.000000 10.067000 13.888000 13.887999 0 0 0 # O (O_2) 310 30 6 0.000000 9.481000 13.064000 13.064000 0 0 0 # C (C_2) 311 30 5 0.000000 12.240000 16.061000 13.887999 0 0 0 # O (O_2) 312 30 5 0.000000 13.888000 16.061000 12.239999 0 0 0 # O (O_2) 313 30 6 0.000000 13.064000 16.647000 13.063999 0 0 0 # C (C_2) 314 31 7 0.000000 13.064000 21.001720 13.063999 0 0 0 # C (C_R) 315 31 7 0.000000 12.228624 20.341380 13.899375 0 0 0 # C (C_R) 316 31 7 0.000000 12.189662 18.944830 13.938337 0 0 0 # C (C_R) 317 31 7 0.000000 13.064000 18.188800 13.063999 0 0 0 # C (C_R) 318 31 7 0.000000 13.898605 18.849140 12.229394 0 0 0 # C (C_R) 319 31 7 0.000000 13.937546 20.245690 12.190454 0 0 0 # C (C_R) 320 32 7 0.000000 13.064000 13.064001 21.001720 0 0 0 # C (C_R) 321 32 7 0.000000 13.899376 12.228625 20.341380 0 0 0 # C (C_R) 322 32 7 0.000000 13.938337 12.189663 18.944830 0 0 0 # C (C_R) 323 32 7 0.000000 13.064000 13.064000 18.188800 0 0 0 # C (C_R) 324 32 7 0.000000 12.229395 13.898606 18.849140 0 0 0 # C (C_R) 325 32 7 0.000000 12.190454 13.937546 20.245690 0 0 0 # C (C_R) 326 33 7 0.000000 21.001720 13.064000 13.064000 0 0 0 # C (C_R) 327 33 7 0.000000 20.341380 12.228624 13.899376 0 0 0 # C (C_R) 328 33 7 0.000000 18.944830 12.189663 13.938337 0 0 0 # C (C_R) 329 33 7 0.000000 18.188800 13.064000 13.064000 0 0 0 # C (C_R) 330 33 7 0.000000 18.849140 13.898605 12.229394 0 0 0 # C (C_R) 331 33 7 0.000000 20.245690 13.937546 12.190454 0 0 0 # C (C_R) 332 3 8 0.000000 5.239484 1.427255 1.427255 0 0 0 # H (H_) 333 3 8 0.000000 7.627451 1.507826 1.507826 0 0 0 # H (H_) 334 3 8 0.000000 7.826357 -1.426317 -1.426317 0 0 0 # H (H_) 335 3 8 0.000000 5.437711 -1.506922 -1.506922 0 0 0 # H (H_) 336 4 8 0.000000 1.427255 5.239484 1.427255 0 0 0 # H (H_) 337 4 8 0.000000 1.507826 7.627451 1.507826 0 0 0 # H (H_) 338 4 8 0.000000 -1.426317 7.826357 -1.426317 0 0 0 # H (H_) 339 4 8 0.000000 -1.506922 5.437711 -1.506922 0 0 0 # H (H_) 340 5 8 0.000000 1.427255 1.427255 5.239484 0 0 0 # H (H_) 341 5 8 0.000000 1.507826 1.507826 7.627451 0 0 0 # H (H_) 342 5 8 0.000000 -1.426317 -1.426317 7.826357 0 0 0 # H (H_) 343 5 8 0.000000 -1.506922 -1.506922 5.437711 0 0 0 # H (H_) 344 9 8 0.000000 20.888516 1.427255 -1.427255 0 0 0 # H (H_) 345 9 8 0.000000 18.500549 1.507826 -1.507826 0 0 0 # H (H_) 346 9 8 0.000000 18.301643 -1.426317 1.426317 0 0 0 # H (H_) 347 9 8 0.000000 20.690289 -1.506922 1.506922 0 0 0 # H (H_) 348 10 8 0.000000 11.636745 1.427255 7.824516 0 0 0 # H (H_) 349 10 8 0.000000 11.556174 1.507826 5.436549 0 0 0 # H (H_) 350 10 8 0.000000 14.490317 -1.426317 5.237643 0 0 0 # H (H_) 351 10 8 0.000000 14.570922 -1.506922 7.626289 0 0 0 # H (H_) 352 11 8 0.000000 11.636745 7.824516 1.427255 0 0 0 # H (H_) 353 11 8 0.000000 11.556174 5.436549 1.507825 0 0 0 # H (H_) 354 11 8 0.000000 14.490317 5.237643 -1.426317 0 0 0 # H (H_) 355 11 8 0.000000 14.570922 7.626289 -1.506922 0 0 0 # H (H_) 356 12 8 0.000000 1.427255 11.636745 7.824516 0 0 0 # H (H_) 357 12 8 0.000000 1.507826 11.556174 5.436549 0 0 0 # H (H_) 358 12 8 0.000000 -1.426317 14.490317 5.237643 0 0 0 # H (H_) 359 12 8 0.000000 -1.506922 14.570922 7.626289 0 0 0 # H (H_) 360 13 8 0.000000 1.427255 20.888516 -1.427255 0 0 0 # H (H_) 361 13 8 0.000000 1.507826 18.500549 -1.507826 0 0 0 # H (H_) 362 13 8 0.000000 -1.426317 18.301643 1.426317 0 0 0 # H (H_) 363 13 8 0.000000 -1.506922 20.690289 1.506922 0 0 0 # H (H_) 364 14 8 0.000000 7.824516 11.636745 1.427255 0 0 0 # H (H_) 365 14 8 0.000000 5.436549 11.556174 1.507826 0 0 0 # H (H_) 366 14 8 0.000000 5.237643 14.490317 -1.426317 0 0 0 # H (H_) 367 14 8 0.000000 7.626289 14.570922 -1.506922 0 0 0 # H (H_) 368 15 8 0.000000 1.427255 7.824516 11.636745 0 0 0 # H (H_) 369 15 8 0.000000 1.507826 5.436549 11.556174 0 0 0 # H (H_) 370 15 8 0.000000 -1.426317 5.237643 14.490317 0 0 0 # H (H_) 371 15 8 0.000000 -1.506922 7.626289 14.570922 0 0 0 # H (H_) 372 16 8 0.000000 7.824516 1.427255 11.636745 0 0 0 # H (H_) 373 16 8 0.000000 5.436549 1.507826 11.556174 0 0 0 # H (H_) 374 16 8 0.000000 5.237643 -1.426317 14.490317 0 0 0 # H (H_) 375 16 8 0.000000 7.626289 -1.506922 14.570922 0 0 0 # H (H_) 376 17 8 0.000000 -1.427255 1.427255 20.888516 0 0 0 # H (H_) 377 17 8 0.000000 -1.507826 1.507826 18.500549 0 0 0 # H (H_) 378 17 8 0.000000 1.426317 -1.426317 18.301643 0 0 0 # H (H_) 379 17 8 0.000000 1.506922 -1.506922 20.690289 0 0 0 # H (H_) 380 21 8 0.000000 14.491255 1.427255 18.303484 0 0 0 # H (H_) 381 21 8 0.000000 14.571825 1.507826 20.691451 0 0 0 # H (H_) 382 21 8 0.000000 11.637682 -1.426317 20.890357 0 0 0 # H (H_) 383 21 8 0.000000 11.557078 -1.506922 18.501711 0 0 0 # H (H_) 384 22 8 0.000000 11.636745 5.239484 11.636745 0 0 0 # H (H_) 385 22 8 0.000000 11.556174 7.627452 11.556174 0 0 0 # H (H_) 386 22 8 0.000000 14.490317 7.826358 14.490317 0 0 0 # H (H_) 387 22 8 0.000000 14.570922 5.437711 14.570922 0 0 0 # H (H_) 388 23 8 0.000000 18.303483 1.427255 14.491255 0 0 0 # H (H_) 389 23 8 0.000000 20.691451 1.507826 14.571826 0 0 0 # H (H_) 390 23 8 0.000000 20.890357 -1.426317 11.637683 0 0 0 # H (H_) 391 23 8 0.000000 18.501711 -1.506922 11.557078 0 0 0 # H (H_) 392 24 8 0.000000 11.636745 18.303484 -1.427255 0 0 0 # H (H_) 393 24 8 0.000000 11.556174 20.691451 -1.507826 0 0 0 # H (H_) 394 24 8 0.000000 14.490317 20.890357 1.426317 0 0 0 # H (H_) 395 24 8 0.000000 14.570922 18.501711 1.506922 0 0 0 # H (H_) 396 25 8 0.000000 11.636745 11.636745 5.239483 0 0 0 # H (H_) 397 25 8 0.000000 11.556174 11.556175 7.627451 0 0 0 # H (H_) 398 25 8 0.000000 14.490317 14.490317 7.826357 0 0 0 # H (H_) 399 25 8 0.000000 14.570922 14.570922 5.437711 0 0 0 # H (H_) 400 26 8 0.000000 18.303484 11.636745 -1.427255 0 0 0 # H (H_) 401 26 8 0.000000 20.691451 11.556174 -1.507826 0 0 0 # H (H_) 402 26 8 0.000000 20.890357 14.490317 1.426317 0 0 0 # H (H_) 403 26 8 0.000000 18.501711 14.570922 1.506922 0 0 0 # H (H_) 404 27 8 0.000000 -1.427255 11.636745 18.303484 0 0 0 # H (H_) 405 27 8 0.000000 -1.507826 11.556174 20.691451 0 0 0 # H (H_) 406 27 8 0.000000 1.426317 14.490317 20.890357 0 0 0 # H (H_) 407 27 8 0.000000 1.506922 14.570922 18.501711 0 0 0 # H (H_) 408 28 8 0.000000 5.239484 11.636745 11.636745 0 0 0 # H (H_) 409 28 8 0.000000 7.627451 11.556174 11.556174 0 0 0 # H (H_) 410 28 8 0.000000 7.826357 14.490317 14.490317 0 0 0 # H (H_) 411 28 8 0.000000 5.437711 14.570922 14.570922 0 0 0 # H (H_) 412 29 8 0.000000 1.427255 18.303484 14.491255 0 0 0 # H (H_) 413 29 8 0.000000 1.507826 20.691451 14.571826 0 0 0 # H (H_) 414 29 8 0.000000 -1.426317 20.890357 11.637683 0 0 0 # H (H_) 415 29 8 0.000000 -1.506922 18.501711 11.557078 0 0 0 # H (H_) 416 31 8 0.000000 11.636745 20.888517 14.491254 0 0 0 # H (H_) 417 31 8 0.000000 11.556174 18.500549 14.571825 0 0 0 # H (H_) 418 31 8 0.000000 14.490317 18.301643 11.637682 0 0 0 # H (H_) 419 31 8 0.000000 14.570922 20.690289 11.557077 0 0 0 # H (H_) 420 32 8 0.000000 14.491255 11.636745 20.888516 0 0 0 # H (H_) 421 32 8 0.000000 14.571825 11.556175 18.500548 0 0 0 # H (H_) 422 32 8 0.000000 11.637683 14.490318 18.301642 0 0 0 # H (H_) 423 32 8 0.000000 11.557078 14.570923 20.690289 0 0 0 # H (H_) 424 33 8 0.000000 20.888516 11.636745 14.491255 0 0 0 # H (H_) 425 33 8 0.000000 18.500549 11.556175 14.571825 0 0 0 # H (H_) 426 33 8 0.000000 18.301643 14.490318 11.637682 0 0 0 # H (H_) 427 33 8 0.000000 20.690289 14.570922 11.557077 0 0 0 # H (H_) Bonds 1 1 1 2 # O_1 - C_1 2 1 3 2 # O_1 - C_1 Angles 1 1 1 2 3 Pair Coeffs 1 0.105 3.431 # C_1 - C_1 2 0.060 3.118 # O_1 - O_1 3 0.124 2.462 # Zn3f2 - Zn3f2 4 0.060 3.118 # O_3_f - O_3_f 5 0.060 3.118 # O_2 - O_2 6 0.105 3.431 # C_2 - C_2 7 0.105 3.431 # C_R - C_R 8 0.044 2.571 # H_ - H_ Bond Coeffs 1 843.45 1.20 # O_1 - C_1 Angle Coeffs 1 3398.04 1 1 # O_1 - C_1 - O_1