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| 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 | |