# This data should be only considered in its context with the associated publication.
data_1a
_chemical_name_mineral CAU13-Pyrazine
_cell_length_a  6.58465(33)
_cell_length_b  10.35849(49)
_cell_length_c  9.42054(38)
_cell_angle_alpha 110.4449(27)
_cell_angle_beta  105.7916(50)
_cell_angle_gamma 97.7756(41)
_cell_volume 560.122(52)
_symmetry_space_group_name_H-M P-1
_symmetry_cell_setting triclinic
loop_
_symmetry_equiv_pos_as_xyz
	'-x, -y, -z'
	'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Al1 Al   0 -0.5 0 -1 1 0.28(28)
Al2 Al   0 -1 0 -1 1 0.28(28)
C1 C   0 -0.1854(15) -0.0952(12) -0.77998(99) 1 0.20(25)
C2 C   0 -0.1486(20) -0.1335(14) -0.6292(14) 1 0.20(25)
C3 C   0 -0.2331(15) -0.0295(14) -0.5160(15) 1 0.20(25)
C4 C   0 -0.0933(19) 0.1232(13) -0.4332(18) 1 0.20(25)
C5 C   0 -0.6222(12) 0.21832(82) -0.76203(89) 1 0.20(25)
C6 C   0 -0.5252(19) 0.35113(85) -0.5962(10) 1 0.20(25)
C7 C   0 -0.3709(15) 0.4660(11) -0.6088(10) 1 0.20(25)
C8 C   0 -0.7180(15) 0.4066(11) -0.5522(14) 1 0.20(25)
O9 O   0 -0.7673(13) -0.0793(10) -0.9993(12) 1 1.10(24)
O10 O   0 -0.47693(92) 0.16806(72) -0.81178(80) 1 1.10(24)
O11 O   0 -0.8221(10) 0.17148(88) -0.83243(96) 1 1.10(24)
O12 O   0 -1.0324(11) -0.0607(10) -0.82902(84) 1 1.10(24)
O13 O   0 -0.3721(13) -0.0882(10) -0.8604(11) 1 1.10(24)
C14 C   0 1.259019 0.5341164 0.03845449 0.4843(23) 0.20(25)
N15 N   0 1.149779 0.6348648 0.02735671 0.4843(23) 0.40(68)
C16 C   0 0.9304678 0.6102256 0.0146416 0.4843(23) 0.20(25)
C17 C   0 0.8299615 0.4858952 0.01357257 0.4843(23) 0.20(25)
N18 N   0 0.9392165 0.3851441 0.02466851 0.4843(23) 0.40(68)
C19 C   0 1.158517 0.4097884 0.03739339 0.4843(23) 0.20(25)

_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE Stadi P Cu Ka1'
_diffrn_radiation_wavelength     1.540598

data_1b
_chemical_name_mineral CAU13-Methylpyrazine
_cell_length_a  6.59702(68)
_cell_length_b  10.33331(94)
_cell_length_c  9.48758(88)
_cell_angle_alpha 111.1356(60)
_cell_angle_beta  106.930(12)
_cell_angle_gamma 94.3055(86)
_cell_volume 565.23(11)
_symmetry_space_group_name_H-M P-1
_symmetry_cell_setting triclinic
loop_
_symmetry_equiv_pos_as_xyz
	'-x, -y, -z'
	'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Al1 Al  -0.5 0 -1 1 0.40(40)
Al2 Al  -1 0 -1 1 0.40(40)
C1 C  -0.1484(28) -0.0884(19) -0.7808(15) 1 1.42(47)
C2 C  -0.1046(29) -0.1358(23) -0.6362(17) 1 1.42(47)
C3 C  -0.2277(23) -0.0520(23) -0.5319(26) 1 1.42(47)
C4 C  -0.1374(33) 0.1077(25) -0.4506(32) 1 1.42(47)
C5 C  -0.6241(24) 0.2110(18) -0.7660(16) 1 1.42(47)
C6 C  -0.5442(29) 0.3419(15) -0.6016(22) 1 1.42(47)
C7 C  -0.3574(25) 0.4480(21) -0.5946(24) 1 1.42(47)
C8 C  -0.7285(23) 0.4244(19) -0.5731(25) 1 1.42(47)
O9 O  -0.7621(22) -0.0774(17) -1.0055(21) 1 0.50(37)
O10 O  -0.4760(19) 0.1735(15) -0.8166(17) 1 0.50(37)
O11 O  -0.8210(20) 0.1643(14) -0.8271(19) 1 0.50(37)
O12 O  -1.0094(21) -0.0641(18) -0.8408(14) 1 0.50(37)
O13 O  -0.3334(22) -0.0638(15) -0.8474(17) 1 0.50(37)
N14 N  -1.163395 0.5875736 -0.003798447 0.3967(33) 0.4(16)
C15 C  -1.37124 0.5565886 -0.01164723 0.3967(33) 1.42(47)
C16 C  -1.45473 0.4211151 -0.02904591 0.3967(33) 1.42(47)
N17 N  -1.325584 0.323147 -0.03773038 0.3967(33) 0.4(16)
C18 C  -1.117715 0.3540869 -0.02988221 0.3967(33) 1.42(47)
C19 C  -1.034067 0.4897253 -0.01246304 0.3967(33) 1.42(47)
C20 C  -0.8062007 0.5287636 -0.003266766 0.3967(33) 1.42(47)

_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE Stadi P Cu Ka1'
_diffrn_radiation_wavelength     1.540598

data_1c
_chemical_name_mineral CAU13-2,5-Dimethylpyrazine
_cell_length_a  6.60572(55)
_cell_length_b  10.30270(81)
_cell_length_c  9.51640(76)
_cell_angle_alpha 111.1882(49)
_cell_angle_beta  106.954(11)
_cell_angle_gamma 93.8731(73)
_cell_volume 566.662(95)
_symmetry_space_group_name_H-M P-1
_symmetry_cell_setting triclinic
loop_
_symmetry_equiv_pos_as_xyz
	'-x, -y, -z'
	'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Al1 Al  -0.5 0 -1 1 0.60(52)
Al2 Al  -1 0 -1 1 0.60(52)
C1 C  -0.1646(24) -0.0940(16) -0.7859(13) 1 0.50(49)
C2 C  -0.1052(23) -0.1340(19) -0.6359(14) 1 0.50(49)
C3 C  -0.2274(20) -0.0541(20) -0.5264(17) 1 0.50(49)
C4 C  -0.1368(34) 0.1089(24) -0.4387(29) 1 0.50(49)
C5 C  -0.6265(20) 0.2124(15) -0.7642(16) 1 0.50(49)
C6 C  -0.5495(26) 0.3368(13) -0.5973(16) 1 0.50(49)
C7 C  -0.3669(24) 0.4392(20) -0.5957(22) 1 0.50(49)
C8 C  -0.7221(23) 0.4228(19) -0.5563(23) 1 0.50(49)
O9 O  -0.7560(20) -0.0742(17) -0.9961(19) 1 0.50(48)
O10 O  -0.4801(16) 0.1715(13) -0.8168(13) 1 0.50(48)
O11 O  -0.8254(18) 0.1707(14) -0.8249(19) 1 0.50(48)
O12 O  -1.0317(18) -0.0572(16) -0.8413(12) 1 0.50(48)
O13 O  -0.3548(17) -0.0770(13) -0.8493(14) 1 0.50(48)
N14 N  -0.9377361 0.5868056 -0.02459046 0.2171(99) 0.2(31)
C15 C  -1.140816 0.590807 -0.01923841 0.2171(99) 0.50(49)
C16 C  -1.25617 0.4766253 -0.01018525 0.2171(99) 0.50(49)
N17 N  -1.16217 0.3638172 -0.00692017 0.2171(99) 0.2(31)
C18 C  -0.959081 0.3597705 -0.01226565 0.2171(99) 0.50(49)
C19 C  -0.8435332 0.4740818 -0.02133283 0.2171(99) 0.50(49)
C20 C  -1.479908 0.478015 -0.004141421 0.2171(99) 0.50(49)
C21 C  -0.6194995 0.4744663 -0.02747999 0.2171(99) 0.50(49)
Ow1 O  -0.1525(82) 0.4673(68) -0.0884(63) 0.375(35) 0.50(48)
Ow2 O  -0.502(18) 0.4113(56) 0.0034(65) 0.375(28) 0.50(48)

_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE Stadi P Cu Ka1'
_diffrn_radiation_wavelength     1.540598

data_1d
_chemical_name_mineral CAU13-2,3-Dimethylpyrazine
_cell_length_a  19.2825(20)
_cell_length_b  10.45100(77)
_cell_length_c  6.59326(48)
_cell_angle_alpha 90
_cell_angle_beta  109.0119(65)
_cell_angle_gamma 90
_cell_volume 1256.21(19)
_symmetry_space_group_name_H-M C2
_symmetry_cell_setting monoclinic
loop_
_symmetry_equiv_pos_as_xyz
	'-x, y, -z'
	'x, y, z'
	'-x+1/2, y+1/2, -z'
	'x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Al1 Al   0 0.00521(79) -0.0197(15) 0.2484(17) 1 1.28(20)
O1 O   0 0 -0.1045(24) 0 1 1.28(20)
O2 O   0 0 0.0564(17) 0.5 1 1.28(20)
O3 O   0 -0.07892(80) 0.0828(18) 0.0832(20) 1 1.28(20)
O4 O   0 0.08564(74) -0.1292(15) 0.3936(20) 1 1.28(20)
O5 O   0 0.07330(65) 0.1033(15) 0.2338(18) 1 1.28(20)
O6 O   0 -0.06324(58) -0.1499(14) 0.2932(17) 1 1.28(20)
C1 C   0 0.1763647 0.1896086 0.1762907 1 1.28(20)
C2 C   0 0.3368071 0.2361017 0.359951 1 1.28(20)
C3 C   0 0.2942185 0.2569379 0.1211331 1 1.28(20)
C4 C   0 0.218953 0.1687739 0.4151179 1 1.28(20)
C5 C   0 0.2278043 0.1676738 0.04469205 1 1.28(20)
C6 C   0 0.2853675 0.2580268 0.4915533 1 1.28(20)
C7 C   0 0.1091515 0.1048234 0.1077823 1 1.28(20)
C8 C   0 0.4040199 0.3208787 0.4284724 1 1.28(20)
N14 N   0 -0.4440401 -0.07863043 -0.2885026 0.5000(54) 1.28(20)
C15 C   0 -0.3784154 -0.06074572 -0.1325426 0.5000(54) 1.28(20)
C16 C   0 -0.37711 0.002398798 0.05789766 0.5000(54) 1.28(20)
N17 N   0 -0.4414855 0.04295704 0.07829762 0.5000(54) 1.28(20)
C18 C   0 -0.5070804 0.02499618 -0.07781952 0.5000(54) 1.28(20)
C19 C   0 -0.5084463 -0.03813035 -0.2683175 0.5000(54) 1.28(20)
C22 C   0 -0.5751628 0.07320576 -0.04038796 0.5000(54) 1.28(20)
C23 C   0 -0.577634 -0.0632428 -0.4513791 0.5000(54) 1.28(20)

_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE Stadi P Cu Ka1'
_diffrn_radiation_wavelength     1.540598

data_1e
_chemical_name_mineral CAU13-2,3,5-Trimethylpyrazine
_cell_length_a  6.61333(38)
_cell_length_b  18.1958(15)
_cell_length_c  10.52597(63)
_cell_angle_alpha 90
_cell_angle_beta  90
_cell_angle_gamma 90
_cell_volume 1266.64(15)
_symmetry_space_group_name_H-M IMMA
_symmetry_cell_setting orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
	'-x, -y, -z'
	'-x, -y+1/2, z'
	'-x, y, z'
	'-x, y+1/2, -z'
	'x, -y, -z'
	'x, -y+1/2, z'
	'x, y, z'
	'x, y+1/2, -z'
	'-x+1/2, -y+1/2, -z+1/2'
	'-x+1/2, -y, z+1/2'
	'-x+1/2, y+1/2, z+1/2'
	'-x+1/2, y, -z+1/2'
	'x+1/2, -y+1/2, -z+1/2'
	'x+1/2, -y, z+1/2'
	'x+1/2, y+1/2, z+1/2'
	'x+1/2, y, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Al1 Al  -0.25 0.25 0.25 1 1.56(29)
O1 O  -0.5 0.25 0.16516(95) 1 0.26(20)
O2 O  -0.33698(57) 0.17349(30) 0.36188(45) 1 0.26(20)
C1 C  -0.5 0.14584(48) 0.39598(93) 1 2.30(33)
C2 C  -0.5 0.07896(43) 0.48327(78) 1 2.30(33)
C3 C  -0.31993(54) 0.03366(25) 0.45835(64) 1 2.30(33)
N3 N  -1.137142 -0.204689 0.2691001 0.1050(15) 0.2(11)
C4 C  -1.132886 -0.2793565 0.2663462 0.1050(15) 0.2(11)
C5 C  -0.9517713 -0.3156319 0.3000382 0.1050(15) 0.2(11)
N6 N  -0.7883907 -0.274588 0.3339621 0.1050(15) 0.2(11)
C7 C  -0.7928487 -0.1999076 0.3366767 0.1050(15) 0.2(11)
C8 C  -0.9739147 -0.1635867 0.3030018 0.1050(15) 0.2(11)
C9 C  -1.322685 -0.3189985 0.2273169 0.1050(15) 0.2(11)
C10 C  -0.9319931 -0.3977521 0.2999597 0.1050(15) 0.2(11)
C12 C  -0.9964095 -0.08140444 0.3025457 0.1050(15) 0.2(11)

_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE Stadi P Cu Ka1'
_diffrn_radiation_wavelength     1.540598

data_1f
_chemical_name_mineral CAU13-Tetramethylpyrazine
_cell_length_a  6.60740(47)
_cell_length_b  18.2013(18)
_cell_length_c  10.49949(75)
_cell_angle_alpha 90
_cell_angle_beta  90
_cell_angle_gamma 90
_cell_volume 1262.70(18)
_symmetry_space_group_name_H-M IMMA
_symmetry_cell_setting orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
	'-x, -y, -z'
	'-x, -y+1/2, z'
	'-x, y, z'
	'-x, y+1/2, -z'
	'x, -y, -z'
	'x, -y+1/2, z'
	'x, y, z'
	'x, y+1/2, -z'
	'-x+1/2, -y+1/2, -z+1/2'
	'-x+1/2, -y, z+1/2'
	'-x+1/2, y+1/2, z+1/2'
	'-x+1/2, y, -z+1/2'
	'x+1/2, -y+1/2, -z+1/2'
	'x+1/2, -y, z+1/2'
	'x+1/2, y+1/2, z+1/2'
	'x+1/2, y, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Al1 Al  -0.25 0.25 0.25 1 0.35(26)
O1 O  -0.5 0.25 0.1662(12) 1 0.23(21)
O2 O  -0.33749(71) 0.17373(37) 0.36284(54) 1 0.23(21)
C1 C  -0.5 0.14649(55) 0.3952(10) 1 2.59(37)
C2 C  -0.5 0.07891(49) 0.4839(12) 1 2.59(37)
C3 C  -0.31333(65) 0.03117(30) 0.45215(80) 1 2.59(37)
N3 N  -1.479113 -0.1913456 0.2032401 0.1045(21) 6.2(17)
C4 C  -1.539498 -0.2621379 0.1871248 0.1045(21) 6.2(17)
C5 C  -1.396087 -0.3188495 0.204064 0.1045(21) 6.2(17)
N6 N  -1.203006 -0.3005924 0.235835 0.1045(21) 6.2(17)
C7 C  -1.142805 -0.2297627 0.2519249 0.1045(21) 6.2(17)
C8 C  -1.286129 -0.1730148 0.2350079 0.1045(21) 6.2(17)
C9 C  -1.756857 -0.2757825 0.1520088 0.1045(21) 6.2(17)
C10 C  -1.447933 -0.3985894 0.1884253 0.1045(21) 6.2(17)
C11 C  -0.9263752 -0.2151399 0.2869877 0.1045(21) 6.2(17)
C12 C  -1.236851 -0.09287742 0.2502788 0.1045(21) 6.2(17)

_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE Stadi P Cu Ka1'
_diffrn_radiation_wavelength     1.540598
