Supplementary Material to
"NMR Crystallography of the Polymorphs of Metergoline"
by Czernek, Urbanov and Brus (Crystals 2018):
MonhorstPack grid sizes, the fractional coordinates and 
corresponding weights employed in the calculations of

the polymorph I; XRD structure:
grid  3  2  5
number of points: 15
k-point number  1:  0.333333,   0.250000,   0.400000;   0.0666667
k-point number  2:  0.333333,   0.250000,   0.200000;   0.0666667
k-point number  3:  0.333333,   0.250000,   0.000000;   0.0666667
k-point number  4:  0.333333,   0.250000,  -0.200000;   0.0666667
k-point number  5:  0.333333,   0.250000,  -0.400000;   0.0666667
k-point number  6:  0.333333,  -0.250000,   0.400000;   0.0666667
k-point number  7:  0.333333,  -0.250000,   0.200000;   0.0666667
k-point number  8:  0.333333,  -0.250000,   0.000000;   0.0666667
k-point number  9:  0.333333,  -0.250000,  -0.200000;   0.0666667
k-point number 10:  0.333333,  -0.250000,  -0.400000;   0.0666667
k-point number 11:  0.000000,   0.250000,   0.400000;   0.0666667
k-point number 12:  0.000000,   0.250000,   0.200000;   0.0666667
k-point number 13:  0.000000,   0.250000,   0.000000;   0.0666667
k-point number 14:  0.000000,   0.250000,  -0.200000;   0.0666667
k-point number 15:  0.000000,   0.250000,  -0.400000;   0.0666667


CSP#1: 
grid  2  4  3
number of points: 12
k-point number  1:  0.250000,   0.375000,   0.333333;   0.0833333
k-point number  2:  0.250000,   0.375000,   0.000000;   0.0833333
k-point number  3:  0.250000,   0.375000,  -0.333333;   0.0833333
k-point number  4:  0.250000,   0.125000,   0.333333;   0.0833333
k-point number  5:  0.250000,   0.125000,   0.000000;   0.0833333
k-point number  6:  0.250000,   0.125000,  -0.333333;   0.0833333
k-point number  7:  0.250000,  -0.125000,   0.333333;   0.0833333
k-point number  8:  0.250000,  -0.125000,   0.000000;   0.0833333
k-point number  9:  0.250000,  -0.125000,  -0.333333;   0.0833333
k-point number 10:  0.250000,  -0.375000,   0.333333;   0.0833333
k-point number 11:  0.250000,  -0.375000,   0.000000;   0.0833333
k-point number 12:  0.250000,  -0.375000,  -0.333333;   0.0833333


CSP#2:
grid  2  5  1
number of points:  5
k-point number  1:  0.250000,   0.400000,   0.000000;   0.2000000
k-point number  2:  0.250000,   0.200000,   0.000000;   0.2000000
k-point number  3:  0.250000,   0.000000,   0.000000;   0.2000000
k-point number  4:  0.250000,  -0.200000,   0.000000;   0.2000000
k-point number  5:  0.250000,  -0.400000,   0.000000;   0.2000000


CSP#3:
grid  5  3  2
number of points: 15
k-point number  1:  0.400000,   0.333333,   0.250000;   0.0666667
k-point number  2:  0.400000,   0.333333,  -0.250000;   0.0666667
k-point number  3:  0.400000,   0.000000,   0.250000;   0.0666667
k-point number  4:  0.400000,   0.000000,  -0.250000;   0.0666667
k-point number  5:  0.400000,  -0.333333,   0.250000;   0.0666667
k-point number  6:  0.400000,  -0.333333,  -0.250000;   0.0666667
k-point number  7:  0.200000,   0.333333,   0.250000;   0.0666667
k-point number  8:  0.200000,   0.333333,  -0.250000;   0.0666667
k-point number  9:  0.200000,   0.000000,   0.250000;   0.0666667
k-point number 10:  0.200000,   0.000000,  -0.250000;   0.0666667
k-point number 11:  0.200000,  -0.333333,   0.250000;   0.0666667
k-point number 12:  0.200000,  -0.333333,  -0.250000;   0.0666667
k-point number 13:  0.000000,   0.333333,   0.250000;   0.0666667
k-point number 14:  0.000000,   0.333333,  -0.250000;   0.0666667
k-point number 15:  0.000000,   0.000000,   0.250000;   0.0666667


CSP#4:
grid  1  3  4
number of points:  6
k-point number  1:  0.000000,   0.333333,   0.375000;   0.1666667
k-point number  2:  0.000000,   0.333333,   0.125000;   0.1666667
k-point number  3:  0.000000,   0.333333,  -0.125000;   0.1666667
k-point number  4:  0.000000,   0.333333,  -0.375000;   0.1666667
k-point number  5:  0.000000,   0.000000,   0.375000;   0.1666667
k-point number  6:  0.000000,   0.000000,   0.125000;   0.1666667


CSP#5:
grid  2  2  3
number of points:  6
k-point number  1:  0.250000,   0.250000,   0.333333;   0.1666667
k-point number  2:  0.250000,   0.250000,   0.000000;   0.1666667
k-point number  3:  0.250000,   0.250000,  -0.333333;   0.1666667
k-point number  4:  0.250000,  -0.250000,   0.333333;   0.1666667
k-point number  5:  0.250000,  -0.250000,   0.000000;   0.1666667
k-point number  6:  0.250000,  -0.250000,  -0.333333;   0.1666667


CSP#6:
grid  3  2  4
number of points: 12
k-point number  
k-point number  1:  0.333333,   0.250000,   0.375000;   0.0833333
k-point number  2:  0.333333,   0.250000,   0.125000;   0.0833333
k-point number  3:  0.333333,   0.250000,  -0.125000;   0.0833333
k-point number  4:  0.333333,   0.250000,  -0.375000;   0.0833333
k-point number  5:  0.333333,  -0.250000,   0.375000;   0.0833333
k-point number  6:  0.333333,  -0.250000,   0.125000;   0.0833333
k-point number  7:  0.333333,  -0.250000,  -0.125000;   0.0833333
k-point number  8:  0.333333,  -0.250000,  -0.375000;   0.0833333
k-point number  9:  0.000000,   0.250000,   0.375000;   0.0833333
k-point number 10:  0.000000,   0.250000,   0.125000;   0.0833333
k-point number 11:  0.000000,   0.250000,  -0.125000;   0.0833333
k-point number 12:  0.000000,   0.250000,  -0.375000;   0.0833333


CSP#7:
grid  1  2  5
number of points:  5
k-point number  1:  0.000000,   0.250000,   0.400000;   0.2000000
k-point number  2:  0.000000,   0.250000,   0.200000;   0.2000000
k-point number  3:  0.000000,   0.250000,   0.000000;   0.2000000
k-point number  4:  0.000000,   0.250000,  -0.200000;   0.2000000
k-point number  5:  0.000000,   0.250000,  -0.400000;   0.2000000


CSP#8:
grid  2  2  5
number of points: 10
k-point number  1:  0.250000,   0.250000,   0.400000;   0.1000000
k-point number  2:  0.250000,   0.250000,   0.200000;   0.1000000
k-point number  3:  0.250000,   0.250000,   0.000000;   0.1000000
k-point number  4:  0.250000,   0.250000,  -0.200000;   0.1000000
k-point number  5:  0.250000,   0.250000,  -0.400000;   0.1000000
k-point number  6:  0.250000,  -0.250000,   0.400000;   0.1000000
k-point number  7:  0.250000,  -0.250000,   0.200000;   0.1000000
k-point number  8:  0.250000,  -0.250000,   0.000000;   0.1000000
k-point number  9:  0.250000,  -0.250000,  -0.200000;   0.1000000
k-point number 10:  0.250000,  -0.250000,  -0.400000;   0.1000000


CSP#9:
grid  3  4  3
number of points: 18
k-point number  1:  0.333333,   0.375000,   0.333333;   0.0555556
k-point number  2:  0.333333,   0.375000,   0.000000;   0.0555556
k-point number  3:  0.333333,   0.375000,  -0.333333;   0.0555556
k-point number  4:  0.333333,   0.125000,   0.333333;   0.0555556
k-point number  5:  0.333333,   0.125000,   0.000000;   0.0555556
k-point number  6:  0.333333,   0.125000,  -0.333333;   0.0555556
k-point number  7:  0.333333,  -0.125000,   0.333333;   0.0555556
k-point number  8:  0.333333,  -0.125000,   0.000000;   0.0555556
k-point number  9:  0.333333,  -0.125000,  -0.333333;   0.0555556
k-point number 10:  0.333333,  -0.375000,   0.333333;   0.0555556
k-point number 11:  0.333333,  -0.375000,   0.000000;   0.0555556
k-point number 12:  0.333333,  -0.375000,  -0.333333;   0.0555556
k-point number 13:  0.000000,   0.375000,   0.333333;   0.0555556
k-point number 14:  0.000000,   0.375000,   0.000000;   0.0555556
k-point number 15:  0.000000,   0.375000,  -0.333333;   0.0555556
k-point number 16:  0.000000,   0.125000,   0.333333;   0.0555556
k-point number 17:  0.000000,   0.125000,   0.000000;   0.0555556
k-point number 18:  0.000000,   0.125000,  -0.333333;   0.0555556


CSP#10:
grid  4  3  2
number of points: 12
k-point number  1:  0.375000,   0.333333,   0.250000;   0.0833333
k-point number  2:  0.375000,   0.333333,  -0.250000;   0.0833333
k-point number  3:  0.375000,   0.000000,   0.250000;   0.0833333
k-point number  4:  0.375000,   0.000000,  -0.250000;   0.0833333
k-point number  5:  0.375000,  -0.333333,   0.250000;   0.0833333
k-point number  6:  0.375000,  -0.333333,  -0.250000;   0.0833333
k-point number  7:  0.125000,   0.333333,   0.250000;   0.0833333
k-point number  8:  0.125000,   0.333333,  -0.250000;   0.0833333
k-point number  9:  0.125000,   0.000000,   0.250000;   0.0833333
k-point number 10:  0.125000,   0.000000,  -0.250000;   0.0833333
k-point number 11:  0.125000,  -0.333333,   0.250000;   0.0833333
k-point number 12:  0.125000,  -0.333333,  -0.250000;   0.0833333


CSP#11:
grid  3  2  4
number of points: 12
k-point number  1:  0.333333,   0.250000,   0.375000;   0.0833333
k-point number  2:  0.333333,   0.250000,   0.125000;   0.0833333
k-point number  3:  0.333333,   0.250000,  -0.125000;   0.0833333
k-point number  4:  0.333333,   0.250000,  -0.375000;   0.0833333
k-point number  5:  0.333333,  -0.250000,   0.375000;   0.0833333
k-point number  6:  0.333333,  -0.250000,   0.125000;   0.0833333
k-point number  7:  0.333333,  -0.250000,  -0.125000;   0.0833333
k-point number  8:  0.333333,  -0.250000,  -0.375000;   0.0833333
k-point number  9:  0.000000,   0.250000,   0.375000;   0.0833333
k-point number 10:  0.000000,   0.250000,   0.125000;   0.0833333
k-point number 11:  0.000000,   0.250000,  -0.125000;   0.0833333
k-point number 12:  0.000000,   0.250000,  -0.375000;   0.0833333


CSP#12:
grid  1  3  4
number of points:  6
k-point number  1:  0.000000,   0.333333,   0.375000;   0.1666667
k-point number  2:  0.000000,   0.333333,   0.125000;   0.1666667
k-point number  3:  0.000000,   0.333333,  -0.125000;   0.1666667
k-point number  4:  0.000000,   0.333333,  -0.375000;   0.1666667
k-point number  5:  0.000000,   0.000000,   0.375000;   0.1666667
k-point number  6:  0.000000,   0.000000,   0.125000;   0.1666667


CSP#13:
grid  5  1  2
number of points:  5
k-point number  1:  0.400000,   0.000000,   0.250000;   0.2000000
k-point number  2:  0.400000,   0.000000,  -0.250000;   0.2000000
k-point number  3:  0.200000,   0.000000,   0.250000;   0.2000000
k-point number  4:  0.200000,   0.000000,  -0.250000;   0.2000000
k-point number  5:  0.000000,   0.000000,   0.250000;   0.2000000


CSP#14:
grid  1  6  2
number of points:  6
k-point number  1:  0.000000,   0.416667,   0.250000;   0.1666667
k-point number  2:  0.000000,   0.416667,  -0.250000;   0.1666667
k-point number  3:  0.000000,   0.250000,   0.250000;   0.1666667
k-point number  4:  0.000000,   0.250000,  -0.250000;   0.1666667
k-point number  5:  0.000000,   0.083333,   0.250000;   0.1666667
k-point number  6:  0.000000,   0.083333,  -0.250000;   0.1666667


CSP#15:
grid  1  5  2
number of points:  5
k-point number  1:  0.000000,   0.400000,   0.250000;   0.2000000
k-point number  2:  0.000000,   0.400000,  -0.250000;   0.2000000
k-point number  3:  0.000000,   0.200000,   0.250000;   0.2000000
k-point number  4:  0.000000,   0.200000,  -0.250000;   0.2000000
k-point number  5:  0.000000,   0.000000,   0.250000;   0.2000000


the polymorph II:
grid  5  5  1
number of points:  9
k-point number  1:  0.400000,   0.400000,   0.000000;   0.0800000
k-point number  2:  0.400000,   0.200000,   0.000000;   0.1600000
k-point number  3:  0.400000,   0.000000,   0.000000;   0.1600000
k-point number  4:  0.400000,  -0.200000,   0.000000;   0.1600000
k-point number  5:  0.400000,  -0.400000,   0.000000;   0.0800000
k-point number  6:  0.200000,   0.200000,   0.000000;   0.0800000
k-point number  7:  0.200000,   0.000000,   0.000000;   0.1600000
k-point number  8:  0.200000,  -0.200000,   0.000000;   0.0800000
k-point number  9:  0.000000,   0.000000,   0.000000;   0.0400000


ibuprofen:
grid  2  3  2
number of points:  4
k-point number  1:  0.250000,   0.333333,   0.250000;   0.3333333
k-point number  2:  0.250000,   0.333333,  -0.250000;   0.3333333
k-point number  3:  0.250000,   0.000000,   0.250000;   0.1666667
k-point number  4:  0.250000,   0.000000,  -0.250000;   0.1666667