data_ss_1_a_net_1
_citation_special_details
;
SIMPPAR: METH=Standard, INTRA=[V], CENTER=[], INTER=[W]
GROUP:
C17H32N4S[15][S-][C](NN[C]1CCCCCCC1)NN[C]1CCCCCCC1
ATOMGROUP1
H1
H2
H3
H4
H5
H6
H7
H8
H9
H10
H11
H12
H13
H14
H15
H16
H17
H18
H19
H20
H21
H22
H23
H24
H25
H26
H27
H28
H29
H30
H31
H32
C1
C2
C3
C4
C5
C6
C7
C8
C9
C10
C11
C12
C13
C14
C15
C16
C17
N1
N2
N3
N4
S1
;
_cell_length_a                      7.0942
_cell_length_b                      10.814
_cell_length_c                      12.5483
_cell_angle_alpha                   79.409
_cell_angle_beta                    79.146
_cell_angle_gamma                   76.001
_symmetry_Int_Tables_number      2
loop_
_space_group_symop.id
_space_group_symop.operation_xyz
1 x,y,z
2 -x,-y,-z

loop_
_atom_site.label
_atom_site.type_symbol
_atom_site.fract_x
_atom_site.fract_y
_atom_site.fract_z
X1 C17H32N4S[0] 0.57240 0.73232 0.51988

loop_
_topol_atom.id
_topol_atom.atom_label
_topol_atom.node_id
1 X1 1

loop_
_topol_node.id
_topol_node.label
_topol_node.net_id
1 X1 1

loop_
_topol_net.id
1

loop_
_topol_link.node_id_1
_topol_link.node_id_2
_topol_link.symop_id_1
_topol_link.translation_1_x
_topol_link.translation_1_y
_topol_link.translation_1_z
_topol_link.symop_id_2
_topol_link.translation_2_x
_topol_link.translation_2_y
_topol_link.translation_2_z
_topol_link.type
_topol_link.multiplicity
_topol_link.voronoi_solid_angle
1 1 1 0 0 0 2 1 1 1 v 1 0.00
1 1 1 0 0 0 2 1 2 1 v 1 0.00
1 1 1 0 0 0 2 0 2 1 v 1 0.00
1 1 1 0 0 0 2 2 1 1 v 1 0.00
1 1 1 0 0 0 1 1 0 0 v 2 0.00
1 1 1 0 0 0 2 1 1 0 v 1 0.00
1 1 1 0 0 0 1 1 0 -1 v 2 0.00
1 1 1 0 0 0 2 2 1 0 v 1 0.00
1 1 1 0 0 0 2 0 2 2 v 1 0.00
1 1 1 0 0 0 1 0 0 1 v 2 0.00
1 1 1 0 0 0 2 1 2 2 v 1 0.00
#End of ss_1_a_net_1

data_ss_1_a_net_2
_citation_special_details
;
SIMPPAR: METH=Standard, INTRA=[V], CENTER=[#Al], INTER=[]
GROUP:
C[3]
C[3]
C[3]
C[4]
C[4]
C[4]
C[4]
C[4]
C[4]
C[4]
C[4]
C[4]
C[4]
C[4]
C[4]
C[4]
C[4]
H[1]
H[1]
H[1]
H[1]
H[1]
H[1]
H[1]
H[1]
H[1]
H[1]
H[1]
H[1]
H[1]
H[1]
H[1]
H[1]
H[1]
H[1]
H[1]
H[1]
H[1]
H[1]
H[1]
H[1]
H[1]
H[1]
H[1]
H[1]
H[1]
H[1]
H[1]
H[1]
N[3]
N[3]
N[3]
N[3]
S[1]
ATOMGROUP1
C1
ATOMGROUP2
C2
ATOMGROUP3
C3
ATOMGROUP4
C4
ATOMGROUP5
C5
ATOMGROUP6
C6
ATOMGROUP7
C7
ATOMGROUP8
C8
ATOMGROUP9
C9
ATOMGROUP10
C10
ATOMGROUP11
C11
ATOMGROUP12
C12
ATOMGROUP13
C13
ATOMGROUP14
C14
ATOMGROUP15
C15
ATOMGROUP16
C16
ATOMGROUP17
C17
ATOMGROUP18
H1
ATOMGROUP19
H2
ATOMGROUP20
H3
ATOMGROUP21
H4
ATOMGROUP22
H5
ATOMGROUP23
H6
ATOMGROUP24
H7
ATOMGROUP25
H8
ATOMGROUP26
H9
ATOMGROUP27
H10
ATOMGROUP28
H11
ATOMGROUP29
H12
ATOMGROUP30
H13
ATOMGROUP31
H14
ATOMGROUP32
H15
ATOMGROUP33
H16
ATOMGROUP34
H17
ATOMGROUP35
H18
ATOMGROUP36
H19
ATOMGROUP37
H20
ATOMGROUP38
H21
ATOMGROUP39
H22
ATOMGROUP40
H23
ATOMGROUP41
H24
ATOMGROUP42
H25
ATOMGROUP43
H26
ATOMGROUP44
H27
ATOMGROUP45
H28
ATOMGROUP46
H29
ATOMGROUP47
H30
ATOMGROUP48
H31
ATOMGROUP49
H32
ATOMGROUP50
N1
ATOMGROUP51
N2
ATOMGROUP52
N3
ATOMGROUP53
N4
ATOMGROUP54
S1
;
_cell_length_a                      7.0942
_cell_length_b                      10.814
_cell_length_c                      12.5483
_cell_angle_alpha                   79.409
_cell_angle_beta                    79.146
_cell_angle_gamma                   76.001
_symmetry_Int_Tables_number      2
loop_
_space_group_symop.id
_space_group_symop.operation_xyz
1 x,y,z
2 -x,-y,-z

loop_
_atom_site.label
_atom_site.type_symbol
_atom_site.fract_x
_atom_site.fract_y
_atom_site.fract_z
X1 C[0] 0.60470 0.55500 0.35590
X2 C[1] 0.27630 0.80190 0.48250
X3 C[2] 0.48900 0.91950 0.66450
X4 C[3] 0.58890 0.46370 0.28140
X5 C[4] 0.79760 0.55120 0.39210
X6 C[5] 0.33560 0.02950 0.70510
X7 C[6] 0.59820 0.52130 0.16130
X8 C[7] 0.98340 0.49850 0.31670
X9 C[8] 0.79790 0.54250 0.10160
X10 C[9] 0.68380 0.88350 0.70560
X11 C[10] 0.16940 0.98900 0.78930
X12 C[11] 0.87350 0.64410 0.14210
X13 C[12] 0.03350 0.59140 0.21510
X14 C[13] 0.67940 0.83570 0.82270
X15 C[14] 0.56000 0.85330 0.91060
X16 C[15] 0.22390 0.88410 0.87730
X17 C[16] 0.35320 0.83860 0.93550
X18 H[17] 0.33456 0.62424 0.36494
X19 H[18] 0.19934 0.93764 0.57419
X20 H[19] 0.54380 0.70979 0.48359
X21 H[20] 0.56498 0.79045 0.57502
X22 H[21] 0.46583 0.43570 0.30577
X23 H[22] 0.69466 0.38808 0.28870
X24 H[23] 0.80084 0.49930 0.46385
X25 H[24] 0.80079 0.63801 0.40055
X26 H[25] 0.28036 0.08363 0.64292
X27 H[26] 0.39827 0.08102 0.73725
X28 H[27] 0.55498 0.46521 0.12324
X29 H[28] 0.50526 0.60350 0.15584
X30 H[29] 0.09286 0.47472 0.35787
X31 H[30] 0.96788 0.42082 0.29425
X32 H[31] 0.78976 0.56807 0.02409
X33 H[32] 0.89281 0.46132 0.10960
X34 H[33] 0.76970 0.81796 0.66499
X35 H[34] 0.74203 0.95862 0.68893
X36 H[35] 0.09576 0.06383 0.82278
X37 H[36] 0.08141 0.96391 0.75081
X38 H[37] 0.76314 0.69730 0.18254
X39 H[38] 0.92439 0.69934 0.07873
X40 H[39] 0.15029 0.54831 0.17134
X41 H[40] 0.06627 0.66366 0.23787
X42 H[41] 0.70663 0.74300 0.82497
X43 H[42] 0.79834 0.85360 0.83815
X44 H[43] 0.55535 0.94060 0.92134
X45 H[44] 0.62467 0.79727 0.96885
X46 H[45] 0.10668 0.89605 0.93169
X47 H[46] 0.21926 0.80944 0.84595
X48 H[47] 0.36004 0.74650 0.94933
X49 H[48] 0.30131 0.86962 0.00524
X50 N[49] 0.44060 0.62800 0.38678
X51 N[50] 0.29470 0.87630 0.55450
X52 N[51] 0.43940 0.71340 0.45663
X53 N[52] 0.46960 0.85140 0.59560
X54 S[53] 0.06472 0.82290 0.43528

loop_
_topol_atom.id
_topol_atom.atom_label
_topol_atom.node_id
1 X1 1
2 X2 2
3 X3 3
4 X4 4
5 X5 5
6 X6 6
7 X7 7
8 X8 8
9 X9 9
10 X10 10
11 X11 11
12 X12 12
13 X13 13
14 X14 14
15 X15 15
16 X16 16
17 X17 17
18 X18 18
19 X19 19
20 X20 20
21 X21 21
22 X22 22
23 X23 23
24 X24 24
25 X25 25
26 X26 26
27 X27 27
28 X28 28
29 X29 29
30 X30 30
31 X31 31
32 X32 32
33 X33 33
34 X34 34
35 X35 35
36 X36 36
37 X37 37
38 X38 38
39 X39 39
40 X40 40
41 X41 41
42 X42 42
43 X43 43
44 X44 44
45 X45 45
46 X46 46
47 X47 47
48 X48 48
49 X49 49
50 X50 50
51 X51 51
52 X52 52
53 X53 53
54 X54 54

loop_
_topol_node.id
_topol_node.label
_topol_node.net_id
1 X1 1
2 X2 1
3 X3 1
4 X4 1
5 X5 1
6 X6 1
7 X7 1
8 X8 1
9 X9 1
10 X10 1
11 X11 1
12 X12 1
13 X13 1
14 X14 1
15 X15 1
16 X16 1
17 X17 1
18 X18 1
19 X19 1
20 X20 1
21 X21 1
22 X22 1
23 X23 1
24 X24 1
25 X25 1
26 X26 1
27 X27 1
28 X28 1
29 X29 1
30 X30 1
31 X31 1
32 X32 1
33 X33 1
34 X34 1
35 X35 1
36 X36 1
37 X37 1
38 X38 1
39 X39 1
40 X40 1
41 X41 1
42 X42 1
43 X43 1
44 X44 1
45 X45 1
46 X46 1
47 X47 1
48 X48 1
49 X49 1
50 X50 1
51 X51 1
52 X52 1
53 X53 1
54 X54 1

loop_
_topol_net.id
1

loop_
_topol_link.node_id_1
_topol_link.node_id_2
_topol_link.symop_id_1
_topol_link.translation_1_x
_topol_link.translation_1_y
_topol_link.translation_1_z
_topol_link.symop_id_2
_topol_link.translation_2_x
_topol_link.translation_2_y
_topol_link.translation_2_z
_topol_link.type
_topol_link.multiplicity
_topol_link.voronoi_solid_angle
1 4 1 0 0 0 1 0 0 0 v 2 0.00
1 5 1 0 0 0 1 0 0 0 v 2 0.00
1 50 1 0 0 0 1 0 0 0 v 2 0.00
2 51 1 0 0 0 1 0 0 0 v 2 0.00
2 52 1 0 0 0 1 0 0 0 v 2 0.00
2 54 1 0 0 0 1 0 0 0 v 2 0.00
3 6 1 0 0 0 1 0 1 0 v 2 0.00
3 10 1 0 0 0 1 0 0 0 v 2 0.00
3 53 1 0 0 0 1 0 0 0 v 2 0.00
4 7 1 0 0 0 1 0 0 0 v 2 0.00
4 22 1 0 0 0 1 0 0 0 v 2 0.00
4 23 1 0 0 0 1 0 0 0 v 2 0.00
5 8 1 0 0 0 1 0 0 0 v 2 0.00
5 24 1 0 0 0 1 0 0 0 v 2 0.00
5 25 1 0 0 0 1 0 0 0 v 2 0.00
6 11 1 0 0 0 1 0 -1 0 v 2 0.00
6 26 1 0 0 0 1 0 0 0 v 2 0.00
6 27 1 0 0 0 1 0 0 0 v 2 0.00
7 9 1 0 0 0 1 0 0 0 v 2 0.00
7 28 1 0 0 0 1 0 0 0 v 2 0.00
7 29 1 0 0 0 1 0 0 0 v 2 0.00
8 13 1 0 0 0 1 1 0 0 v 2 0.00
8 30 1 0 0 0 1 1 0 0 v 2 0.00
8 31 1 0 0 0 1 0 0 0 v 2 0.00
9 12 1 0 0 0 1 0 0 0 v 2 0.00
9 32 1 0 0 0 1 0 0 0 v 2 0.00
9 33 1 0 0 0 1 0 0 0 v 2 0.00
10 14 1 0 0 0 1 0 0 0 v 2 0.00
10 34 1 0 0 0 1 0 0 0 v 2 0.00
10 35 1 0 0 0 1 0 0 0 v 2 0.00
11 16 1 0 0 0 1 0 0 0 v 2 0.00
11 36 1 0 0 0 1 0 1 0 v 2 0.00
11 37 1 0 0 0 1 0 0 0 v 2 0.00
12 13 1 0 0 0 1 1 0 0 v 2 0.00
12 38 1 0 0 0 1 0 0 0 v 2 0.00
12 39 1 0 0 0 1 0 0 0 v 2 0.00
13 40 1 0 0 0 1 0 0 0 v 2 0.00
13 41 1 0 0 0 1 0 0 0 v 2 0.00
14 15 1 0 0 0 1 0 0 0 v 2 0.00
14 42 1 0 0 0 1 0 0 0 v 2 0.00
14 43 1 0 0 0 1 0 0 0 v 2 0.00
15 17 1 0 0 0 1 0 0 0 v 2 0.00
15 44 1 0 0 0 1 0 0 0 v 2 0.00
15 45 1 0 0 0 1 0 0 0 v 2 0.00
16 17 1 0 0 0 1 0 0 0 v 2 0.00
16 46 1 0 0 0 1 0 0 0 v 2 0.00
16 47 1 0 0 0 1 0 0 0 v 2 0.00
17 48 1 0 0 0 1 0 0 0 v 2 0.00
17 49 1 0 0 0 1 0 0 1 v 2 0.00
18 50 1 0 0 0 1 0 0 0 v 2 0.00
19 51 1 0 0 0 1 0 0 0 v 2 0.00
20 52 1 0 0 0 1 0 0 0 v 2 0.00
21 53 1 0 0 0 1 0 0 0 v 2 0.00
50 52 1 0 0 0 1 0 0 0 v 2 0.00
51 53 1 0 0 0 1 0 0 0 v 2 0.00
#End of ss_1_a_net_2

