#   C2/C8/C6/C5 CSA's, values in Hz for 13C=150 MHz
#
#   How to set up the sigma and {i,j,k}csa arrays:
#
#   For C2-H2 (A):    sigma{11,22} = 89.,  15.,  {i,j,k}csa = H2, C2, N1
#   For C8-H8 (G):    sigma{11,22} =  5.,  74.,  {i,j,k}csa = N7, C8, N9
#   For C8-H8 (A):    sigma{11,22} =  5.,  80.,  {i,j,k}csa = N7, C8, N9
#   For C6-H6 (C/U):  sigma{11,22} = -3., 121.,  {i,j,k}csa = C5, C6, C4
#   For C5-H5 (C/U):  sigma{11,22} = 82.,   2.,  {i,j,k}csa = H5, C5, C6
#
#  Values are those of Ying et al. JACS 128: 11443 (2006), (Table 1),
#  idealized to diagonal tensors with one principal axis along a local 
#  bond direction.
#     (need to relax this limitation)
#
 &csa
 ncsa=21, cwt=21*1.0,
 sigma11=3*89., 6*5.0, 6*-3.0, 6*82.0, 
 sigma22=3*15., 2*74., 3*80., 74., 6*121.0, 6*2.0,
 sigma12=21*0., sigma13=21*0., sigma23=21*0.,
 field=21*150.0,
 jcsa(1)=184, icsa(1)=185, kcsa(1)=183, cobsl(1)= -21.38, cobsu(1)= -21.38, 
 jcsa(2)=217, icsa(2)=218, kcsa(2)=216, cobsl(2)= -22.58, cobsu(2)= -22.58, 
 jcsa(3)=372, icsa(3)=373, kcsa(3)=371, cobsl(3)= -19.55, cobsu(3)= -19.55, 
 jcsa(4)=46,  icsa(4)=48,  kcsa(4)=45,  cobsl(4)= -9.99,  cobsu(4)= -9.99, 
 jcsa(5)=80,  icsa(5)=82,  kcsa(5)=79,  cobsl(5)= -8.63,  cobsu(5)= -8.63, 
 jcsa(6)=175, icsa(6)=177, kcsa(6)=174, cobsl(6)= -19.41, cobsu(6)= -19.41, 
 jcsa(7)=208, icsa(7)=210, kcsa(7)=207, cobsl(7)= -19.31, cobsu(7)= -19.31, 
 jcsa(8)=363, icsa(8)=365, kcsa(8)=362, cobsl(8)= -18.05, cobsu(8)= -18.05, 
 jcsa(9)=396, icsa(9)=398, kcsa(9)=395, cobsl(9)= -17.13, cobsu(9)= -17.13, 
 jcsa(10)=114, icsa(10)=116, kcsa(10)=118, cobsl(10)= -14.70, cobsu(10)= -14.70,
 jcsa(11)=145, icsa(11)=147, kcsa(11)=149, cobsl(11)= -22.20, cobsu(11)= -22.20,
 jcsa(12)=303, icsa(12)=305, kcsa(12)=307, cobsl(12)= -23.31, cobsu(12)= -23.31,
 jcsa(13)=333, icsa(13)=335, kcsa(13)=337, cobsl(13)= -22.74, cobsu(13)= -22.74,
 jcsa(14)=430, icsa(14)=432, kcsa(14)=434, cobsl(14)= -20.70, cobsu(14)= -20.70,
 jcsa(15)=461, icsa(15)=463, kcsa(15)=465, cobsl(15)= -14.66, cobsu(15)= -14.66,
 jcsa(16)=116, icsa(16)=117, kcsa(16)=114, cobsl(16)= -10.86, cobsu(16)= -10.86,
 jcsa(17)=147, icsa(17)=148, kcsa(17)=145, cobsl(17)= -13.85, cobsu(17)= -13.85,
 jcsa(18)=305, icsa(18)=306, kcsa(18)=303, cobsl(18)= -14.07, cobsu(18)= -14.07,
 jcsa(19)=335, icsa(19)=336, kcsa(19)=333, cobsl(19)= -15.33, cobsu(19)= -15.33,
 jcsa(20)=432, icsa(20)=433, kcsa(20)=430, cobsl(20)= -16.56, cobsu(20)= -16.56,
 jcsa(21)=463, icsa(21)=464, kcsa(21)=461, cobsl(21)= -13.59, cobsu(21)= -13.59,
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