-
Notifications
You must be signed in to change notification settings - Fork 0
Expand file tree
/
Copy pathPyrazole.cif
More file actions
97 lines (94 loc) · 6.79 KB
/
Pyrazole.cif
File metadata and controls
97 lines (94 loc) · 6.79 KB
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
data_image0
_chemical_formula_structural C24H32N16
_chemical_formula_sum "C24 H32 N16"
_cell_length_a 8.19
_cell_length_b 12.588
_cell_length_c 6.773
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_space_group_name_H-M_alt "P 1"
_space_group_IT_number 1
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C1 1.0 0.28966789010989014 0.05614032809024468 0.3867941133914071 1.0000
C C2 1.0 0.7896704261294262 0.943864233396886 0.6131956695703529 1.0000
C C3 1.0 0.2896680622710623 0.44385842310136636 0.8867958821792412 1.0000
C C4 1.0 0.7896721391941393 0.5561389180171592 0.11320035287169644 1.0000
C C5 1.0 0.3919998632478633 0.1169140379726724 0.5097557286283775 1.0000
C C6 1.0 0.8919994395604396 0.8830871806482364 0.4902391790934594 1.0000
C C7 1.0 0.39199963980463987 0.3830844312043216 0.009758941384910676 1.0000
C C8 1.0 0.8920017521367523 0.6169136709564665 0.9902393134504651 1.0000
C C9 1.0 0.2934817362637363 0.1986458412774071 0.5787865967813377 1.0000
C C10 1.0 0.7934792783882785 0.8013562496027964 0.42120752989812493 1.0000
C C11 1.0 0.29347910744810746 0.30135417461074043 0.0787906378266647 1.0000
C C12 1.0 0.7934823064713066 0.6986447187797903 0.9212074427875389 1.0000
C C13 1.0 0.7132990195360196 0.18725540355894504 0.9270101151631478 1.0000
C C14 1.0 0.2133056507936508 0.8127423721004131 0.07298444706924553 1.0000
C C15 1.0 0.7133059926739928 0.3127452144899905 0.4270139775579507 1.0000
C C16 1.0 0.2133033663003663 0.6872570638703528 0.5729865893990846 1.0000
C C17 1.0 0.6069238986568987 0.1091322982205275 0.0010855957478222355 1.0000
C C18 1.0 0.10693028937728938 0.890867245789641 0.9989111944485458 1.0000
C C19 1.0 0.6069270842490844 0.3908672132189387 0.5010873172892367 1.0000
C C20 1.0 0.10692787789987791 0.6091334509056244 0.498912966189281 1.0000
C C21 1.0 0.6991927362637362 0.05277151731808071 0.13739626457994983 1.0000
C C22 1.0 0.1991973137973138 0.9472270932634256 0.8625980392735864 1.0000
C C23 1.0 0.6991924139194139 0.4472288981569749 0.637400831241695 1.0000
C C24 1.0 0.19919492429792432 0.552772453129965 0.36260044736453567 1.0000
H H1 1.0 0.040767009768009774 0.23332759294566258 0.5099616226192234 1.0000
H H2 1.0 0.5407646996336998 0.7666785510009534 0.4900335538166249 1.0000
H H3 1.0 0.040764733821733824 0.26667371147124247 0.009963076923076923 1.0000
H H4 1.0 0.5407670207570209 0.7333243962503972 0.9900353122693046 1.0000
H H5 1.0 0.31966106959706964 0.265056078010804 0.6754153477041194 1.0000
H H6 1.0 0.8196582051282052 0.7349455918334923 0.3245828362616271 1.0000
H H7 1.0 0.3196583333333333 0.23494436606291708 0.1754197563856489 1.0000
H H8 1.0 0.8196601196581197 0.7650549261201145 0.8245799173187657 1.0000
H H9 1.0 0.5192635067155067 0.10305741023196696 0.5438575195629707 1.0000
H H10 1.0 0.019265311355311357 0.8969413044169051 0.45613988188395105 1.0000
H H11 1.0 0.5192622100122101 0.39694072847156026 0.04385908902997195 1.0000
H H12 1.0 0.01926525396825397 0.6030580926278997 0.9561374693636499 1.0000
H H13 1.0 0.31760310256410257 0.9846436852557993 0.3036164860475417 1.0000
H H14 1.0 0.817605956043956 0.015361662694629807 0.6963725911708254 1.0000
H H15 1.0 0.3176047130647131 0.5153542540514776 0.8036159515724199 1.0000
H H16 1.0 0.8176080293040294 0.48464260962821737 0.1963782917466411 1.0000
H H17 1.0 0.9501061990231991 0.08149632507149668 0.22979425956001776 1.0000
H H18 1.0 0.4501107765567766 0.9185024451858914 0.7701976627786802 1.0000
H H19 1.0 0.9501082087912088 0.4185082133778201 0.7297992219105272 1.0000
H H20 1.0 0.450108800976801 0.5814963997457897 0.2702013834342241 1.0000
H H21 1.0 0.6692388803418804 0.9855920654591676 0.23058333234903294 1.0000
H H22 1.0 0.16924487912087913 0.014407934540832541 0.7694143156651412 1.0000
H H23 1.0 0.6692362307692308 0.5144082920241501 0.7305859943894877 1.0000
H H24 1.0 0.1692412258852259 0.48559258261836674 0.26941535065702055 1.0000
H H25 1.0 0.4807277081807082 0.09551020416269464 0.9613588380333679 1.0000
H H26 1.0 0.9807347460317462 0.904491167778837 0.038641166395984056 1.0000
H H27 1.0 0.4807312136752137 0.4044871862090881 0.4613590417835524 1.0000
H H28 1.0 0.980732098901099 0.5955106045440103 0.5386429130370589 1.0000
H H29 1.0 0.6894233968253969 0.2480931124880839 0.8175089458142626 1.0000
H H30 1.0 0.18942811721611724 0.751905888147442 0.18248581869186475 1.0000
H H31 1.0 0.689433540903541 0.2519067008261837 0.31751356710468037 1.0000
H H32 1.0 0.18942811965811968 0.7480946663489039 0.6824869378414292 1.0000
N N1 1.0 0.14342837362637365 0.18411960835716557 0.49923490476893556 1.0000
N N2 1.0 0.6434270842490842 0.815885853987925 0.5007569319356269 1.0000
N N3 1.0 0.1434256788766789 0.31588042103590724 0.9992400944928392 1.0000
N N4 1.0 0.6434295921855923 0.6841170527486495 0.0007599055071607855 1.0000
N N5 1.0 0.13834771916971916 0.09749930965999365 0.37975554997785327 1.0000
N N6 1.0 0.6383483186813187 0.9025080235144582 0.6202325335892515 1.0000
N N7 1.0 0.13834803540903542 0.4025010144582142 0.8797584083862396 1.0000
N N8 1.0 0.6383513516483517 0.5974963099777566 0.12023996751808652 1.0000
N N9 1.0 0.8498286849816851 0.09733786224976168 0.1395508105713864 1.0000
N N10 1.0 0.3498318351648352 0.9026580489354942 0.8604410069393179 1.0000
N N11 1.0 0.8498292503052504 0.40266288687639024 0.6395555352133471 1.0000
N N12 1.0 0.3498305164835165 0.5973404178582779 0.3604444455927949 1.0000
N N13 1.0 0.8612757118437119 0.18004087940896094 0.011725787686401892 1.0000
N N14 1.0 0.36127987423687424 0.8199564609151573 0.9882673586298539 1.0000
N N15 1.0 0.861278518925519 0.3199615395614872 0.5117293562675329 1.0000
N N16 1.0 0.3612787728937729 0.6800425532252939 0.48826973128598855 1.0000