Spaces:
Running
Running
File size: 14,678 Bytes
11ac28c |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 |
data_1888095
_audit_creation_date 2025-01-20
_audit_creation_method 'Materials Studio'
_symmetry_space_group_name_H-M 'P1'
_symmetry_Int_Tables_number 1
_symmetry_cell_setting triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
_cell_length_a 14.1630
_cell_length_b 13.8690
_cell_length_c 7.4930
_cell_angle_alpha 90.0000
_cell_angle_beta 94.7800
_cell_angle_gamma 90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
F1 F 0.41747 0.41536 0.50000 0.01000 Uiso 1.00
F2 F 0.50989 0.50002 0.73391 0.01000 Uiso 1.00
F3 F 0.41747 0.58464 0.50000 0.01000 Uiso 1.00
C4 C 0.68052 0.14651 0.63773 0.01000 Uiso 1.00
H5 H 0.70881 0.16808 0.52958 0.01000 Uiso 1.00
H6 H 0.62907 0.19030 0.66309 0.01000 Uiso 1.00
H7 H 0.65572 0.08087 0.61944 0.01000 Uiso 1.00
C8 C 0.75349 0.14693 0.79106 0.01000 Uiso 1.00
C9 C 0.75910 0.19535 0.95517 0.01000 Uiso 1.00
C10 C 0.68990 0.26364 0.01986 0.01000 Uiso 1.00
C11 C 0.67841 0.36082 0.97210 0.01000 Uiso 1.00
C12 C 0.73167 0.42231 0.85120 0.01000 Uiso 1.00
H13 H 0.68691 0.45856 0.77008 0.01000 Uiso 1.00
H14 H 0.77105 0.38119 0.78101 0.01000 Uiso 1.00
H15 H 0.77202 0.46766 0.92291 0.01000 Uiso 1.00
N16 N 0.83080 0.09220 0.78621 0.01000 Uiso 1.00
H17 H 0.84388 0.05483 0.69639 0.01000 Uiso 1.00
N18 N 0.60784 0.39589 0.06070 0.01000 Uiso 1.00
C19 C 0.89121 0.19126 0.22266 0.01000 Uiso 1.00
H20 H 0.90027 0.13294 0.29596 0.01000 Uiso 1.00
H21 H 0.85176 0.23729 0.28233 0.01000 Uiso 1.00
H22 H 0.95280 0.22070 0.20663 0.01000 Uiso 1.00
C23 C 0.84413 0.16539 0.04519 0.01000 Uiso 1.00
C24 C 0.62253 0.24419 0.14141 0.01000 Uiso 1.00
C25 C 0.59980 0.15257 0.23376 0.01000 Uiso 1.00
H26 H 0.59482 0.16551 0.36145 0.01000 Uiso 1.00
H27 H 0.65011 0.10528 0.22019 0.01000 Uiso 1.00
H28 H 0.53968 0.12683 0.18061 0.01000 Uiso 1.00
N29 N 0.88530 0.10320 0.93930 0.01000 Uiso 1.00
N30 N 0.57469 0.32598 0.16335 0.01000 Uiso 1.00
H31 H 0.52867 0.33305 0.23421 0.01000 Uiso 1.00
F32 F 0.91747 0.91536 0.50000 0.01000 Uiso 1.00
F33 F 0.00989 0.00002 0.73391 0.01000 Uiso 1.00
F34 F 0.91747 0.08464 0.50000 0.01000 Uiso 1.00
C35 C 0.18052 0.64651 0.63773 0.01000 Uiso 1.00
H36 H 0.20881 0.66808 0.52958 0.01000 Uiso 1.00
H37 H 0.12907 0.69030 0.66309 0.01000 Uiso 1.00
H38 H 0.15572 0.58087 0.61944 0.01000 Uiso 1.00
C39 C 0.25349 0.64693 0.79106 0.01000 Uiso 1.00
C40 C 0.25910 0.69535 0.95517 0.01000 Uiso 1.00
C41 C 0.18990 0.76364 0.01986 0.01000 Uiso 1.00
C42 C 0.17841 0.86082 0.97210 0.01000 Uiso 1.00
C43 C 0.23167 0.92231 0.85120 0.01000 Uiso 1.00
H44 H 0.18691 0.95856 0.77008 0.01000 Uiso 1.00
H45 H 0.27105 0.88119 0.78101 0.01000 Uiso 1.00
H46 H 0.27202 0.96766 0.92291 0.01000 Uiso 1.00
N47 N 0.33080 0.59220 0.78621 0.01000 Uiso 1.00
H48 H 0.34388 0.55483 0.69639 0.01000 Uiso 1.00
N49 N 0.10784 0.89589 0.06070 0.01000 Uiso 1.00
C50 C 0.39121 0.69126 0.22266 0.01000 Uiso 1.00
H51 H 0.40027 0.63294 0.29596 0.01000 Uiso 1.00
H52 H 0.35176 0.73729 0.28233 0.01000 Uiso 1.00
H53 H 0.45280 0.72070 0.20663 0.01000 Uiso 1.00
C54 C 0.34413 0.66539 0.04519 0.01000 Uiso 1.00
C55 C 0.12253 0.74419 0.14141 0.01000 Uiso 1.00
C56 C 0.09980 0.65257 0.23376 0.01000 Uiso 1.00
H57 H 0.09482 0.66551 0.36145 0.01000 Uiso 1.00
H58 H 0.15011 0.60528 0.22019 0.01000 Uiso 1.00
H59 H 0.03968 0.62683 0.18061 0.01000 Uiso 1.00
N60 N 0.38530 0.60320 0.93930 0.01000 Uiso 1.00
N61 N 0.07469 0.82598 0.16335 0.01000 Uiso 1.00
H62 H 0.02867 0.83305 0.23421 0.01000 Uiso 1.00
F63 F 0.58253 0.41536 0.50000 0.01000 Uiso 1.00
F64 F 0.49011 0.50002 0.26609 0.01000 Uiso 1.00
F65 F 0.58253 0.58464 0.50000 0.01000 Uiso 1.00
C66 C 0.31948 0.14651 0.36227 0.01000 Uiso 1.00
H67 H 0.29119 0.16808 0.47042 0.01000 Uiso 1.00
H68 H 0.37093 0.19030 0.33691 0.01000 Uiso 1.00
H69 H 0.34428 0.08087 0.38056 0.01000 Uiso 1.00
C70 C 0.24651 0.14693 0.20894 0.01000 Uiso 1.00
C71 C 0.24090 0.19535 0.04483 0.01000 Uiso 1.00
C72 C 0.31010 0.26364 0.98014 0.01000 Uiso 1.00
C73 C 0.32159 0.36082 0.02790 0.01000 Uiso 1.00
C74 C 0.26833 0.42231 0.14880 0.01000 Uiso 1.00
H75 H 0.31309 0.45856 0.22992 0.01000 Uiso 1.00
H76 H 0.22895 0.38119 0.21899 0.01000 Uiso 1.00
H77 H 0.22798 0.46766 0.07709 0.01000 Uiso 1.00
N78 N 0.16920 0.09220 0.21379 0.01000 Uiso 1.00
H79 H 0.15612 0.05483 0.30361 0.01000 Uiso 1.00
N80 N 0.39216 0.39589 0.93930 0.01000 Uiso 1.00
C81 C 0.10879 0.19126 0.77734 0.01000 Uiso 1.00
H82 H 0.09973 0.13294 0.70404 0.01000 Uiso 1.00
H83 H 0.14824 0.23729 0.71767 0.01000 Uiso 1.00
H84 H 0.04720 0.22070 0.79337 0.01000 Uiso 1.00
C85 C 0.15587 0.16539 0.95481 0.01000 Uiso 1.00
C86 C 0.37747 0.24419 0.85859 0.01000 Uiso 1.00
C87 C 0.40020 0.15257 0.76624 0.01000 Uiso 1.00
H88 H 0.40518 0.16551 0.63855 0.01000 Uiso 1.00
H89 H 0.34989 0.10528 0.77981 0.01000 Uiso 1.00
H90 H 0.46032 0.12683 0.81939 0.01000 Uiso 1.00
N91 N 0.11470 0.10320 0.06070 0.01000 Uiso 1.00
N92 N 0.42531 0.32598 0.83665 0.01000 Uiso 1.00
H93 H 0.47133 0.33305 0.76579 0.01000 Uiso 1.00
F94 F 0.08253 0.91536 0.50000 0.01000 Uiso 1.00
F95 F 0.99011 0.00002 0.26609 0.01000 Uiso 1.00
F96 F 0.08253 0.08464 0.50000 0.01000 Uiso 1.00
C97 C 0.81948 0.64651 0.36227 0.01000 Uiso 1.00
H98 H 0.79119 0.66808 0.47042 0.01000 Uiso 1.00
H99 H 0.87093 0.69030 0.33691 0.01000 Uiso 1.00
H100 H 0.84428 0.58087 0.38056 0.01000 Uiso 1.00
C101 C 0.74651 0.64693 0.20894 0.01000 Uiso 1.00
C102 C 0.74090 0.69535 0.04483 0.01000 Uiso 1.00
C103 C 0.81010 0.76364 0.98014 0.01000 Uiso 1.00
C104 C 0.82159 0.86082 0.02790 0.01000 Uiso 1.00
C105 C 0.76833 0.92231 0.14880 0.01000 Uiso 1.00
H106 H 0.81309 0.95856 0.22992 0.01000 Uiso 1.00
H107 H 0.72895 0.88119 0.21899 0.01000 Uiso 1.00
H108 H 0.72798 0.96766 0.07709 0.01000 Uiso 1.00
N109 N 0.66920 0.59220 0.21379 0.01000 Uiso 1.00
H110 H 0.65612 0.55483 0.30361 0.01000 Uiso 1.00
N111 N 0.89216 0.89589 0.93930 0.01000 Uiso 1.00
C112 C 0.60879 0.69126 0.77734 0.01000 Uiso 1.00
H113 H 0.59973 0.63294 0.70404 0.01000 Uiso 1.00
H114 H 0.64824 0.73729 0.71767 0.01000 Uiso 1.00
H115 H 0.54720 0.72070 0.79337 0.01000 Uiso 1.00
C116 C 0.65587 0.66539 0.95481 0.01000 Uiso 1.00
C117 C 0.87747 0.74419 0.85859 0.01000 Uiso 1.00
C118 C 0.90020 0.65257 0.76624 0.01000 Uiso 1.00
H119 H 0.90518 0.66551 0.63855 0.01000 Uiso 1.00
H120 H 0.84989 0.60528 0.77981 0.01000 Uiso 1.00
H121 H 0.96032 0.62683 0.81939 0.01000 Uiso 1.00
N122 N 0.61470 0.60320 0.06070 0.01000 Uiso 1.00
N123 N 0.92531 0.82598 0.83665 0.01000 Uiso 1.00
H124 H 0.97133 0.83305 0.76579 0.01000 Uiso 1.00
Si125 Si 0.50000 0.50002 0.50000 0.01000 Uiso 1.00
Si126 Si 0.00000 0.00002 0.50000 0.01000 Uiso 1.00
Ni127 Ni 0.50000 0.50000 -0.00000 0.01000 Uiso 1.00
Ni128 Ni 0.00000 0.00000 -0.00000 0.01000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
F1 Si125 1.657 . S
F2 Si125 1.747 . S
F2 Ni127 2.010 1_556 S
F3 Si125 1.656 . S
C4 H5 0.980 . S
C4 H6 0.979 . S
C4 H7 0.981 . S
C4 C8 1.480 . S
C8 C9 1.398 . D
C8 N16 1.335 . S
C9 C10 1.474 1_556 S
C9 C23 1.394 1_556 S
C10 C9 1.474 1_554 S
C10 C11 1.400 1_554 S
C10 C24 1.399 . D
C11 C10 1.400 1_556 S
C11 C12 1.494 . S
C11 N18 1.337 1_556 D
C12 H13 0.980 . S
C12 H14 0.981 . S
C12 H15 0.980 . S
N16 H17 0.881 . S
N16 N29 1.337 . S
N18 C11 1.337 1_554 D
N18 N30 1.346 . S
N18 Ni127 2.123 . S
C19 H20 0.980 . S
C19 H21 0.980 . S
C19 H22 0.980 . S
C19 C23 1.481 . S
C23 C9 1.394 1_554 S
C23 N29 1.338 1_554 D
C24 C25 1.495 . S
C24 N30 1.338 . S
C25 H26 0.982 . S
C25 H27 0.980 . S
C25 H28 0.977 . S
N29 C23 1.338 1_556 D
N29 Ni128 2.184 1_656 S
N30 H31 0.880 . S
F32 Si126 1.657 1_665 S
F33 Si126 1.747 . S
F33 Ni128 2.010 1_556 S
F34 Si126 1.656 1_655 S
C35 H36 0.980 . S
C35 H37 0.979 . S
C35 H38 0.981 . S
C35 C39 1.480 . S
C39 C40 1.398 . D
C39 N47 1.335 . S
C40 C41 1.474 1_556 S
C40 C54 1.394 1_556 S
C41 C40 1.474 1_554 S
C41 C42 1.400 1_554 S
C41 C55 1.399 . D
C42 C41 1.400 1_556 S
C42 C43 1.494 . S
C42 N49 1.337 1_556 D
C43 H44 0.980 . S
C43 H45 0.981 . S
C43 H46 0.980 . S
N47 H48 0.881 . S
N47 N60 1.337 . S
N49 C42 1.337 1_554 D
N49 N61 1.346 . S
N49 Ni128 2.123 1_565 S
C50 H51 0.980 . S
C50 H52 0.980 . S
C50 H53 0.980 . S
C50 C54 1.481 . S
C54 C40 1.394 1_554 S
C54 N60 1.338 1_554 D
C55 C56 1.495 . S
C55 N61 1.338 . S
C56 H57 0.982 . S
C56 H58 0.980 . S
C56 H59 0.977 . S
N60 C54 1.338 1_556 D
N60 Ni127 2.184 1_556 S
N61 H62 0.880 . S
F63 Si125 1.657 . S
F64 Si125 1.747 . S
F64 Ni127 2.010 . S
F65 Si125 1.656 . S
C66 H67 0.980 . S
C66 H68 0.979 . S
C66 H69 0.981 . S
C66 C70 1.480 . S
C70 C71 1.398 . D
C70 N78 1.335 . S
C71 C72 1.474 1_554 S
C71 C85 1.394 1_554 S
C72 C71 1.474 1_556 S
C72 C73 1.400 1_556 S
C72 C86 1.399 . D
C73 C72 1.400 1_554 S
C73 C74 1.494 . S
C73 N80 1.337 1_554 D
C74 H75 0.980 . S
C74 H76 0.981 . S
C74 H77 0.980 . S
N78 H79 0.881 . S
N78 N91 1.337 . S
N80 C73 1.337 1_556 D
N80 N92 1.346 . S
N80 Ni127 2.123 1_556 S
C81 H82 0.980 . S
C81 H83 0.980 . S
C81 H84 0.980 . S
C81 C85 1.481 . S
C85 C71 1.394 1_556 S
C85 N91 1.338 1_556 D
C86 C87 1.495 . S
C86 N92 1.338 . S
C87 H88 0.982 . S
C87 H89 0.980 . S
C87 H90 0.977 . S
N91 C85 1.338 1_554 D
N91 Ni128 2.184 . S
N92 H93 0.880 . S
F94 Si126 1.657 1_565 S
F95 Si126 1.747 1_655 S
F95 Ni128 2.010 1_655 S
F96 Si126 1.656 . S
C97 H98 0.980 . S
C97 H99 0.979 . S
C97 H100 0.981 . S
C97 C101 1.480 . S
C101 C102 1.398 . D
C101 N109 1.335 . S
C102 C103 1.474 1_554 S
C102 C116 1.394 1_554 S
C103 C102 1.474 1_556 S
C103 C104 1.400 1_556 S
C103 C117 1.399 . D
C104 C103 1.400 1_554 S
C104 C105 1.494 . S
C104 N111 1.337 1_554 D
C105 H106 0.980 . S
C105 H107 0.981 . S
C105 H108 0.980 . S
N109 H110 0.881 . S
N109 N122 1.337 . S
N111 C104 1.337 1_556 D
N111 N123 1.346 . S
N111 Ni128 2.123 1_666 S
C112 H113 0.980 . S
C112 H114 0.980 . S
C112 H115 0.980 . S
C112 C116 1.481 . S
C116 C102 1.394 1_556 S
C116 N122 1.338 1_556 D
C117 C118 1.495 . S
C117 N123 1.338 . S
C118 H119 0.982 . S
C118 H120 0.980 . S
C118 H121 0.977 . S
N122 C116 1.338 1_554 D
N122 Ni127 2.184 . S
N123 H124 0.880 . S
Si126 F32 1.657 1_445 S
Si126 F94 1.657 1_545 S
Si126 F95 1.747 1_455 S
Si126 F34 1.656 1_455 S
Ni127 N80 2.123 1_554 S
Ni127 F2 2.010 1_554 S
Ni127 N60 2.184 1_554 S
Ni128 N49 2.123 1_545 S
Ni128 N111 2.123 1_444 S
Ni128 F33 2.010 1_554 S
Ni128 F95 2.010 1_455 S
Ni128 N29 2.184 1_454 S
|