TITL  topology_o  Co nodes + CR(rod) + CP(pi-pi) + NP(amide-pi) + OP(HB) net, Cl-free
CELL 1.54184 33.2952 33.2952 33.2952 90.000 90.000 90.000
LATT  -1
SYMM 1/4-Y,3/4+X,1/4+Z
SYMM 1/2-X,-Y,1/2+Z
SYMM 1/4+Y,1/4-X,3/4+Z
SYMM 1/4+X,1/4-Z,3/4+Y
SYMM 1/2+X,1/2-Y,-Z
SYMM 3/4+X,1/4+Z,1/4-Y
SYMM 3/4+Z,1/4+Y,1/4-X
SYMM -X,1/2+Y,1/2-Z
SYMM 1/4-Z,3/4+Y,1/4+X
SYMM +Z,+X,+Y
SYMM +Y,+Z,+X
SYMM 1/2-Y,-Z,1/2+X
SYMM 1/2+Z,1/2-X,-Y
SYMM -Y,1/2+Z,1/2-X
SYMM 1/2-Z,-X,1/2+Y
SYMM -Z,1/2+X,1/2-Y
SYMM 1/2+Y,1/2-Z,-X
SYMM 3/4+Y,1/4+X,1/4-Z
SYMM 3/4-Y,3/4-X,3/4-Z
SYMM 1/4-X,3/4+Z,1/4+Y
SYMM 3/4-X,3/4-Z,3/4-Y
SYMM 1/4+Z,1/4-Y,3/4+X
SYMM 3/4-Z,3/4-Y,3/4-X
SFAC CO C N O
UNIT  36 96 24 48
CO1 1 0.37500 0.23893 0.51107   ! 2-fold axis (SYMM 21), site symm 2, orbit 12
CO2 1 0.35426 0.09710 0.38547   ! general position, orbit 24
CR1 2 0.36463 0.16801 0.44827   ! P003 intra-cluster rod Co1...Co2 midpoint, span 6.345 A; placement pending ruling
CP1 2 0.75040 0.17060 0.09810   ! pi-pi 3.449 A slip 0.851 ang 9.6; x24/cell
CP2 2 0.35410 0.59430 0.76520   ! pi-pi 3.535 A slip 0.599 ang 17.2; x24/cell
CP3 2 0.22000 0.82400 0.00430   ! pi-pi 3.552 A slip 0.864 ang 16.4; x24/cell
NP1 3 0.29880 0.05650 0.49270   ! = N4 atom coords (frozen spec); N4-H4A...phenyl INTRA-ligand, H...c 3.585 A dev 13.4; x24/cell
OP1 4 0.27060 0.12335 0.55768   ! N00A-H...O006 2.754 A 158.4; x24/cell
OP2 4 0.27765 0.07050 0.52448   ! N4-H...O006 2.708 A 157.6; acceptance 2x|OP2-NP1| = 2.708 closes; x24/cell
END