cation conf L tem met dxO dyO zO tO pO d1 d2 d3 d4 d5 str str c K str Ao Ao Ao deg deg deg deg deg deg deg BC1A 0 ~R2SCAN -0.26 -0.48 5.60 85 -176 175 94 0 0 0 BC1A 2 0 ~R2SCAN -0.48 -0.58 5.36 90 176 169 96 0 0 0 BC1A 2 293 Mao16a -0.48 -0.58 5.43 90 176 171 97 0 0 0 C2A 0 A 0.93 0.05 2.52 0 0 181 148 0 0 0 C2A 0 B 0.85 -0.14 2.58 0 0 180 237 0 0 0 C4A 0 ~R2SCAN 0.50 -1.59 5.52 40 -60 192 182 185 182 0 C4A 2 0 ~R2SCAN 0.44 -1.63 5.42 42 -63 196 182 178 178 0 C4A 2 125 Zhang22e 0.43 -1.61 5.48 40 -64 188 181 178 179 0 C4A 2 275 Zhang22e -1.06 -0.01 5.65 31 176 214 183 187 206 0 C5A 0 ~R2SCAN -1.06 -1.84 6.13 33 -108 187 182 184 179 181 C5A 1 0 ~R2SCAN -0.92 -1.77 6.06 32 -106 185 184 186 178 179 C5A 1 100 Hossain24 -1.04 -1.66 6.12 30 -109 182 185 187 182 181 C6A 0 ~R2SCAN -2.07 0.31 6.58 34 173 191 186 187 186 181 C6A 1 0 ~R2SCAN -2.00 0.57 6.53 34 161 189 180 187 177 178 C6A 1 125 Zhang22e -1.92 0.50 6.64 32 163 182 185 190 177 176 C6A 2 0 ~R2SCAN -1.25 0.04 6.94 21 175 176 173 180 177 180 C6A 2 275 Zhang22e -1.27 -0.01 6.86 16 179 179 178 180 178 178 C8A 0 ~R2SCAN -1.16 -0.78 8.05 3 50 176 176 67 175 182 C8A 1 0 ~R2SCAN -1.30 -0.75 8.00 1 75 176 177 67 176 182 C8A 1 125 Zhang22e -1.21 -0.85 8.08 2 67 158 176 72 175 182 CHMA 0 ~R2SCAN -0.38 0.44 5.69 76 -95 200 64 0 0 0 CHMA 1 0 ~R2SCAN -0.36 0.50 5.61 74 -96 201 63 0 0 0 CHMA 1 100 Hossain24 -0.38 0.44 5.69 76 -95 203 63 0 0 0 Cs 0 ~R2SCAN 0.00 0.00 2.63 0 0 0 0 0 0 0 Cs a 0 ~R2SCAN 0.22 0.20 2.58 0 0 0 0 0 0 0 Cs a 2 0 ~R2SCAN 0.19 0.18 2.58 0 0 0 0 0 0 0 MA A 0 ~R2SCAN 1.04 0.01 2.54 0 0 181 0 0 0 0 MA AB 0 ~R2SCAN -0.29 0.60 2.56 0 0 184 0 0 0 0 MA B 0 ~R2SCAN 0.87 -0.13 2.58 0 0 180 0 0 0 0 MBA R 0 ~R2SCAN 0.26 1.00 5.65 68 -8 188 59 124 0 0 MBA R 2 0 ~R2SCAN 0.17 1.12 5.66 67 -4 184 66 125 0 0 MBA R 2 250 Lu20d 0.16 1.13 5.71 68 -3 182 67 125 0 0 MBA S 0 ~R2SCAN 0.34 0.56 5.58 69 -9 172 290 235 0 0 MBA S 2 0 ~R2SCAN 0.30 0.69 5.45 69 -11 171 288 235 0 0 MBA S 2 250 Lu20d 0.28 0.71 5.50 69 -10 172 288 234 0 0 MBA rac 0 ~R2SCAN -1.20 -0.61 5.65 68 -3 186 65 125 0 0 MBA rac 2 0 ~R2SCAN -1.27 -0.50 5.60 69 -1 183 68 125 0 0 MBA rac 2 250 Lu20d -1.30 -0.53 5.65 68 -2 183 68 128 0 0 MPEA ACaS 0 ~R2SCAN -2.09 -1.34 7.26 61 -19 176 180 294 55 0 MPEA AaR 0 ~R2SCAN -1.63 0.19 6.67 53 -30 194 185 42 309 0 MPEA AaS 0 ~R2SCAN -0.93 0.28 7.16 76 39 83 202 345 79 0 MPEA AbR 0 ~R2SCAN 0.87 -0.12 6.07 62 -113 178 66 101 192 0 MPEA AbS 0 ~R2SCAN 1.46 -0.73 6.22 38 133 192 298 283 174 0 MPEA AbSts 2 0 ~R2SCAN 1.26 -1.30 6.78 45 100 184 197 268 72 0 MPEA BCaR 0 ~R2SCAN -1.14 -0.39 7.32 81 7 177 167 63 291 0 MPEA BaR 0 ~R2SCAN -1.11 -0.34 7.02 99 121 196 188 3 312 0 MPEA BaS 0 ~R2SCAN -1.51 -0.05 6.69 53 30 166 175 321 52 0 MPEA BbR 0 ~R2SCAN 1.14 0.41 6.24 39 -134 169 61 77 185 0 MPEA BbS 0 ~R2SCAN 1.20 0.51 6.23 62 117 178 296 259 170 0 PEA 0 ~R2SCAN 0.98 -0.98 6.10 36 137 188 300 286 0 0 PEA 1 0 ~R2SCAN 1.13 -1.13 6.12 34 135 186 300 285 0 0 PEA 1 296 Sheikh20 0.92 -0.99 6.01 34 134 181 298 287 0 0 PEA 2 0 ~R2SCAN 0.99 -1.06 5.97 32 128 186 299 287 0 0 PEA 2 100 Hossain24 0.96 -1.03 6.03 35 131 184 299 287 0 0 PEA 2 125 Zhang22e 0.96 -1.02 6.02 35 135 178 295 289 0 0 PEA 2 150 Gao19a 0.90 -1.03 6.06 36 139 186 298 290 0 0 PEA L 0 ~R2SCAN 0.98 -0.97 6.09 36 137 188 300 286 0 0 PEA x 2 0 ~R2SCAN 1.00 -1.01 6.02 33 136 188 300 287 0 0 PEA y 0 ~R2SCAN -0.99 -0.64 6.98 80 161 167 194 243 0 0 PEA z 2 0 ~R2SCAN 0.97 -1.07 5.97 33 137 186 299 291 0 0 PEA2Br 0 ~R2SCAN -0.10 -1.83 6.90 101 -58 173 179 263 0 0 PEA2Br 1 0 ~R2SCAN 0.03 -1.95 6.81 104 -56 173 177 266 0 0 PEA2Br 1 293 Xu03a -0.20 -1.77 6.86 105 -57 170 177 252 0 0 PEA4F 0 ~R2SCAN 1.01 -0.98 6.08 35 137 188 301 286 0 0 PEA4F 1 0 ~R2SCAN 1.02 -1.00 5.97 34 138 187 302 287 0 0 PEA4F 1 90 Hossain24 1.01 -0.99 6.02 35 138 188 301 287 0 0 PEA4F 1 293 Mitzi01 0.98 -0.96 6.10 36 138 188 299 288 0 0 TEA 0 ~R2SCAN -1.00 0.76 5.98 36 -44 188 303 104 0 0 TEA 2 0 ~R2SCAN 0.89 -0.87 5.91 36 136 186 301 108 0 0 TEA 2 120 Lin19d 0.85 -0.89 5.97 36 136 180 300 107 0 0