#
# CIF written by cell_write_cif: Keith Refson, Apr 2010
#
data_indnicd_NMR
_audit_creation_date '21:11:27 (GMT+1.0) 12th May 2013'
_audit_creation_method 'Generated by CASTEP  6.100'
 
loop_
_symmetry_equiv_pos_as_xyz
 x,y,z
 -x+53514/107027,y+1/2,-z+1/2
 -x+53514/107027,-y,-z
 x,-y+1/2,z+1/2
 
_cell_length_a           10.738542037547665
_cell_length_b           15.668175989594861
_cell_length_c            8.815211134908104
_cell_angle_alpha        90.000000000000000
_cell_angle_beta         98.903417460441034
_cell_angle_gamma        90.000000000000000
 
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
H1     0.030153237461963  0.247494475756240  0.191459454833648 0.0100 1.0000
H2     0.139407537478472  0.473703257324288  0.456154165374721 0.0100 1.0000
H3    -0.021858933568222  0.555036974844840  0.273275138149928 0.0100 1.0000
H4    -0.149653351102048  0.475159138341654  0.057586865897673 0.0100 1.0000
H5     0.236647402194074  0.221509000467324  0.281743912461758 0.0100 1.0000
H6     0.314728544694231  0.204226580345172  0.473035421614779 0.0100 1.0000
H25    0.530131099391158  0.247479158083005  0.191407611873533 0.0100 1.0000
H26    0.639568613985291  0.473686982296476  0.456044020613945 0.0100 1.0000
H27    0.478130989950903  0.555011573036725  0.273324828163194 0.0100 1.0000
H28    0.350345549861477  0.475156968337946  0.057640517333140 0.0100 1.0000
H29    0.736807899249950  0.221530253738938  0.281692241737391 0.0100 1.0000
H30    0.814795038791689  0.204224027399632  0.473029594305309 0.0100 1.0000
C1     0.022778702190262  0.315828403120282  0.212622491766249 0.0100 1.0000
C2     0.099615315483102  0.354946549381023  0.335769874563247 0.0100 1.0000
C3     0.082719680560745  0.442223268822273  0.358933917708875 0.0100 1.0000
C4    -0.006565787561313  0.486993827977712  0.258489129782950 0.0100 1.0000
C5    -0.078305548714782  0.442453161568077  0.138838907728983 0.0100 1.0000
C6     0.192801044751099  0.306547680201636  0.448676780027745 0.0100 1.0000
C25    0.522784845624815  0.315812255739746  0.212594618281049 0.0100 1.0000
C26    0.599666456810496  0.354927210818563  0.335711371820880 0.0100 1.0000
C27    0.582797271468472  0.442206547028991  0.358886064876919 0.0100 1.0000
C28    0.493452170956135  0.486974361767976  0.258519070097125 0.0100 1.0000
C29    0.421688620394573  0.442441098900405  0.138881335134880 0.0100 1.0000
C30    0.692864451507837  0.306535362239410  0.448614401981050 0.0100 1.0000
N1    -0.065243574256022  0.358227658811638  0.115938787161038 0.0100 1.0000
N2     0.248919976902597  0.238258620855446  0.396566739679825 0.0100 1.0000
N9     0.434750008797475  0.358220702035044  0.115942518935576 0.0100 1.0000
N10    0.748987838200054  0.238240941707587  0.396530627584684 0.0100 1.0000
O1     0.213245557465897  0.331371820564771  0.585397775056365 0.0100 1.0000
O5     0.713304407789848  0.331371692917494  0.585328852051251 0.0100 1.0000
