cation cnf L tem met invK cenK rotK dxK dyK zK tK pK d1 d2 d3 d4 d5 dxO dyO zO tO pO str str c K str mAo mAo mAo Ao Ao Ao deg deg deg deg deg deg deg Ao Ao Ao deg deg BC1A ~R2SCAN 0.86 0.04 2.54 65 -177 175 94 -0.02 -0.35 4.83 65 -177 BC1A 2 ~R2SCAN 0.94 0.11 2.41 67 177 169 96 -0.16 -0.40 4.62 67 177 BC1A 2 293 Mao16a 0.90 0.08 2.48 67 176 171 97 -0.18 -0.40 4.69 67 176 C4A ~R2SCAN -0.42 0.55 2.58 33 -120 192 182 185 182 0.09 -0.87 4.58 33 -120 C4A 2 ~R2SCAN -0.39 0.54 2.48 37 -121 196 182 178 178 0.06 -0.91 4.46 37 -121 C4A 2 125 Zhang22e -0.35 0.54 2.48 37 -123 188 181 178 179 0.05 -0.91 4.52 37 -123 C4A 2 275 Zhang22e 0.85 0.01 2.55 61 -179 214 183 187 206 -0.53 -0.00 4.56 61 -179 C5A ~R2SCAN 0.00 0.55 2.57 20 -65 187 182 184 179 181 -0.66 -1.12 5.18 20 -65 C5A 1 ~R2SCAN 0.09 0.54 2.45 21 -61 185 184 186 178 179 -0.53 -1.08 5.09 21 -61 C5A 1 100 Hossain24 0.00 0.54 2.46 24 -63 182 185 187 182 181 -0.64 -1.02 5.14 24 -63 C6A ~R2SCAN 0.92 0.00 2.54 65 -174 191 186 187 186 181 -1.38 0.21 5.52 65 -174 C6A 1 ~R2SCAN 0.90 -0.02 2.49 65 -175 189 180 187 177 178 -1.34 0.41 5.48 65 -175 C6A 1 125 Zhang22e 0.87 -0.06 2.57 64 180 182 185 190 177 176 -1.28 0.35 5.58 64 180 C6A 2 ~R2SCAN 0.99 0.01 2.48 60 178 176 173 180 177 180 -0.75 0.04 5.79 60 178 C6A 2 275 Zhang22e 0.91 0.04 2.52 60 -178 179 178 180 178 178 -0.78 -0.00 5.74 60 -178 C8A ~R2SCAN 0.04 0.57 2.49 24 -87 176 176 67 175 182 -0.87 -0.50 2.15 24 -87 C8A 1 ~R2SCAN 0.01 0.59 2.46 24 -89 176 177 67 176 182 -0.98 -0.48 6.93 24 -89 C8A 1 125 Zhang22e 0.05 0.55 2.53 27 -89 158 176 72 175 182 -0.91 -0.58 7.01 27 -89 CHMA ~R2SCAN 0.94 -0.04 2.54 60 -172 200 64 -0.16 0.36 5.21 60 -172 CHMA 1 ~R2SCAN 0.97 -0.06 2.49 61 -172 201 63 -0.14 0.41 5.13 61 -172 CHMA 1 100 Hossain24 0.94 -0.05 2.54 60 -172 203 63 -0.17 0.36 5.21 60 -172 Cs ~R2SCAN 0.00 0.00 2.63 0.00 0.00 2.63 0 Cs a ~R2SCAN 0.22 0.20 2.58 0.22 0.20 2.58 0 MBA R ~R2SCAN 167 167 -0.50 0.72 2.70 54 23 188 59 124 0.27 0.88 4.89 54 23 MBA R 2 ~R2SCAN 112 112 -0.58 0.76 2.72 55 21 184 66 125 0.19 0.97 4.90 55 21 MBA R 2 250 Lu20d 73 73 -0.61 0.80 2.77 55 19 182 67 125 0.17 0.99 4.95 55 19 MBA S ~R2SCAN 166 166 -0.48 0.57 2.66 54 -24 172 290 235 0.34 0.58 4.81 54 -24 MBA S 2 ~R2SCAN 111 111 -0.55 0.62 2.55 54 -24 171 288 235 0.29 0.68 4.68 54 -24 MBA S 2 250 Lu20d 82 82 -0.58 0.61 2.60 54 -23 172 288 234 0.27 0.69 4.74 54 -23 MBA rac ~R2SCAN -1.96 -0.76 2.70 54 21 186 65 125 -1.19 -0.69 4.88 54 21 MBA rac 2 ~R2SCAN -2.08 -0.80 2.67 56 19 183 68 125 -1.27 -0.63 4.84 56 19 MBA rac 2 250 Lu20d -2.11 -0.82 2.71 55 19 183 68 128 -1.30 -0.65 4.88 55 19 PEA ~R2SCAN 0.98 0.00 2.62 68 180 188 300 286 0.74 -0.61 4.97 68 180 PEA 1 ~R2SCAN 1080 1.04 -0.05 2.67 67 -179 186 300 285 0.86 -0.73 5.00 67 -179 PEA 1 296 Sheikh20 848 0.92 -0.01 2.58 67 179 181 298 287 0.69 -0.62 4.90 67 179 PEA 2 ~R2SCAN 72 0.97 0.01 2.56 66 174 186 299 287 0.75 -0.64 4.87 66 174 PEA 2 100 Hossain24 77 0.97 -0.02 2.57 68 177 184 299 287 0.72 -0.63 4.91 68 177 PEA 2 125 Zhang22e 130 0.95 -0.02 2.58 68 180 178 295 289 0.72 -0.64 4.91 68 180 PEA 2 150 Gao19a 65 0.94 -0.01 2.60 67 177 186 298 290 0.67 -0.63 4.95 67 177 PEA L ~R2SCAN 3 0.97 0.01 2.61 68 180 188 300 286 0.74 -0.60 4.96 68 180 PEA zxx 2 ~R2SCAN 68 0.97 0.01 2.55 67 175 186 299 290 0.75 -0.64 4.86 67 175 PEA2Br ~R2SCAN -0.53 0.55 2.81 18 -111 173 179 263 -0.23 -1.05 5.66 18 -111 PEA2Br 1 ~R2SCAN -0.59 0.55 2.80 19 -104 173 177 266 -0.16 -1.13 5.59 19 -104 PEA2Br 1 293 Xu03a -0.42 0.56 2.73 18 -117 170 177 252 -0.24 -1.01 5.64 18 -117 PEA4F ~R2SCAN 0.97 -0.00 2.63 68 180 188 301 286 0.77 -0.62 4.97 68 180 PEA4F 1 ~R2SCAN 0.95 -0.01 2.56 68 179 187 302 287 0.76 -0.63 4.88 68 179 PEA4F 1 90 Hossain24 0.94 -0.02 2.58 68 179 188 301 287 0.75 -0.63 4.92 68 179 PEA4F 1 293 Mitzi01 0.92 -0.02 2.61 67 180 188 299 288 0.74 -0.62 4.96 67 180 TEA ~R2SCAN -0.98 -0.01 2.60 67 -1 188 303 104 -0.82 0.31 4.71 67 -1 TEA 2 ~R2SCAN 53 0.96 0.00 2.55 67 176 186 301 108 0.75 -0.37 4.66 67 176 TEA 2 120 Lin19d 60 0.93 -0.02 2.59 67 176 180 300 107 0.71 -0.40 4.72 67 176