#
# CIF written by cell_write_cif: Keith Refson, Apr 2010
#
data_indnicd_NMR
_audit_creation_date '22:28:25 (GMT+1.0) 12th May 2013'
_audit_creation_method 'Generated by CASTEP  6.100'
 
loop_
_symmetry_equiv_pos_as_xyz
 x,y,z
 -x+1/2,y+1/2,-z
 -x,-y,-z
 x+1/2,-y+1/2,z
 
_cell_length_a           27.141507115468851
_cell_length_b            4.922960912366559
_cell_length_c           16.722643923651191
_cell_angle_alpha        90.000000000000000
_cell_angle_beta         98.389626196466224
_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     0.412683113755850  0.056666867130224  0.973696982147517 0.0100 1.0000
H2     0.477362917388977 -0.278663745764369  0.953933194247603 0.0100 1.0000
H3     0.482753568973347  0.018281482122330  0.712248373123360 0.0100 1.0000
H4     0.299127154700423  0.709553830324677  0.713787932826237 0.0100 1.0000
H5     0.352827369201645  0.895359236112529  0.697424655731378 0.0100 1.0000
H6     0.332538635522979  0.904797407738731  0.793413332020587 0.0100 1.0000
H7     0.508081041708130 -0.643854792779153  0.896866364359613 0.0100 1.0000
H8     0.555380318976691 -0.400206758323524  0.935304703180805 0.0100 1.0000
H9     0.566613427151342 -0.635366456035502  0.858863115869844 0.0100 1.0000
H10    0.456340800726264  0.537110555817364  0.648042507575065 0.0100 1.0000
H11    0.395421785606940  0.673412166158088  0.622395389286444 0.0100 1.0000
H12    0.423713897151971  0.030149898516462  0.501167242554557 0.0100 1.0000
H13    0.286219965731490  0.819467662595972  0.978292691774910 0.0100 1.0000
H14    0.193256649824709  0.856467854805997  0.949877992781306 0.0100 1.0000
H15    0.191271311324695  0.276617018934186  0.756242908563650 0.0100 1.0000
H16    0.283626992054078  0.254314282439937  0.780896536342790 0.0100 1.0000
H65    0.164096376622975  0.367004289505891  0.521566741070692 0.0100 1.0000
H66    0.027360953255657  0.233566250550548  0.596173731736894 0.0100 1.0000
H67    0.061979002691556 -0.142921351726396  0.690267184040081 0.0100 1.0000
H68    0.151276677155472 -0.283560747879385  0.689930681139966 0.0100 1.0000
H69    0.240531178086859  0.351121977744367  0.598361393486659 0.0100 1.0000
H70    0.287534720613408  0.106646951144687  0.596053504636422 0.0100 1.0000
C1     0.411660229437983  0.229239332181870  0.854158180314570 0.0100 1.0000
C2     0.427783371713830  0.050998631997602  0.916929783097656 0.0100 1.0000
C3     0.464387342908368 -0.138255358961290  0.905288910453011 0.0100 1.0000
C4     0.484058460648914 -0.148396816691451  0.831957511793476 0.0100 1.0000
C5     0.467481320059677  0.031090287863932  0.768918193661978 0.0100 1.0000
C6     0.430999668980156  0.220662887893243  0.780136488297876 0.0100 1.0000
C7     0.405090381450606  0.422822425154647  0.728028346286819 0.0100 1.0000
C8     0.369729874373167  0.539861847213153  0.767652031231819 0.0100 1.0000
C9     0.336542461367385  0.773182915660928  0.741772618952693 0.0100 1.0000
C10    0.538118849546494 -0.512375839051518  0.881591296661334 0.0100 1.0000
C11    0.416485391694235  0.492241217235959  0.646062356954471 0.0100 1.0000
C12    0.401663726508624  0.263404238829310  0.586153597777496 0.0100 1.0000
C13    0.344805040964489  0.487938522094344  0.906157942641793 0.0100 1.0000
C14    0.290803925279579  0.534369014651336  0.881690367660668 0.0100 1.0000
C15    0.265268204815597  0.704023926576790  0.929007922129840 0.0100 1.0000
C16    0.213712576407892  0.724393476891134  0.913946047485038 0.0100 1.0000
C17    0.187636672378196  0.565721183142514  0.852432507367675 0.0100 1.0000
C18    0.212330318854237  0.397423076627240  0.804038409580550 0.0100 1.0000
C19    0.264021726254323  0.385075629413652  0.818350149324972 0.0100 1.0000
C77    0.165017236704710  0.032204251614126  0.607335872035768 0.0100 1.0000
C78    0.143369359824845  0.245440760838280  0.559757674400565 0.0100 1.0000
C79    0.066441353824749  0.172775650071021  0.601990148400000 0.0100 1.0000
C80    0.085546120551820 -0.038915346171120  0.652463407361049 0.0100 1.0000
C81    0.135111509027636 -0.113733734242160  0.653457441884559 0.0100 1.0000
C82    0.218179409402916 -0.051103742761732  0.607052863848534 0.0100 1.0000
N1     0.372939190455789  0.421673980123162  0.845174876648986 0.0100 1.0000
N5     0.094936159097714  0.310531466554641  0.556166516901248 0.0100 1.0000
N6     0.250665665641016  0.148980519033979  0.598306992083731 0.0100 1.0000
O1     0.519690927314410 -0.330225702992661  0.817182453434113 0.0100 1.0000
O2     0.359921217183635  0.157419647586805  0.578825789249029 0.0100 1.0000
O3     0.436952512864045  0.190601710761358  0.543916953003836 0.0100 1.0000
O4     0.363633392276992  0.484427931555917  0.977886555079047 0.0100 1.0000
O17    0.229801524400289 -0.295578058407158  0.615394895865597 0.0100 1.0000
Cl1    0.123354257935022  0.579353019997327  0.836206382254199 0.0100 1.0000
