# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_00000001
_database_code_depnum_ccdc_archive 'CCDC 1580818'
_audit_update_record             
;
2018-10-11 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a m d'
_symmetry_Int_Tables_number      141
_space_group_name_Hall           '-I 4bd 2'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,z
3 1/2-x,-y,1/2+z
4 1/2-x,y,1/2-z
5 1/4-y,1/4-x,3/4-z
6 1/4-y,3/4+x,1/4+z
7 3/4-y,1/4-x,3/4+z
8 3/4-y,3/4+x,1/4-z
9 1/4+y,1/4-x,3/4+z
10 1/4+y,3/4+x,1/4-z
11 3/4+y,1/4-x,3/4-z
12 3/4+y,3/4+x,1/4+z
13 x,-y,-z
14 -x,-y,-z
15 1/2+x,-y,1/2+z
16 1/2+x,y,1/2-z
17 1/2+x,1/2+y,1/2+z
18 1/2-x,1/2+y,1/2+z
19 -x,1/2-y,z
20 -x,1/2+y,-z
21 3/4-y,3/4-x,1/4-z
22 3/4-y,1/4+x,3/4+z
23 1/4-y,3/4-x,1/4+z
24 1/4-y,1/4+x,3/4-z
25 3/4+y,3/4-x,1/4+z
26 3/4+y,1/4+x,3/4-z
27 1/4+y,3/4-x,1/4-z
28 1/4+y,1/4+x,3/4+z
29 1/2+x,1/2-y,1/2-z
30 1/2-x,1/2-y,1/2-z
31 x,1/2-y,z
32 x,1/2+y,-z
_cell_length_a                   21.48(6)
_cell_length_b                   21.48(6)
_cell_length_c                   10.88(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5019.93
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.3451(2) 0.0951(2) 0.625
Al1 Al 0.3059(10) 0 0
O1 O 0.2528(3) 0.0028(3) 0.125
O2 O 0.3805(3) 0.0102(3) 0.1155(6)
O3 O 0.3361(3) 0.0679(2) 0.2706(6)
C1 C 0.4435(3) 0.0694(3) 0.3892(6)
C5 C 0.4434(3) 0.0383(3) 0.2703(5)
C6 C 0.3798(3) 0.0400(3) 0.2151(6)
C2 C 0.5 0.1105(4) 0.5889(9)
C3 C 0.5 0.0272(4) 0.2204(8)
N4 N 0.5 0.0803(3) 0.4557(6)
H1 H 0.5 0.0064(5) 0.1288(13)
H2 H 0.4070(5) 0.0847(5) 0.4231(10)
H5 H 0.4582(5) 0.0953(5) 0.6396(9)
H7 H 0.5 0.1564(7) 0.5814(11)
H8 H 0.2227(5) -0.0273(5) 0.125
O2 O 0.6195(3) 0.0102(3) 0.1155(6)
O3 O 0.6639(3) 0.0679(2) 0.2706(6)
C1 C 0.5565(3) 0.0694(3) 0.3892(6)
C5 C 0.5566(3) 0.0383(3) 0.2703(5)
C6 C 0.6202(3) 0.0400(3) 0.2151(6)
H2 H 0.5930(5) 0.0847(5) 0.4231(10)
H5 H 0.5418(5) 0.0953(5) 0.6396(9)
Al1 Al 0.6941(10) 0 0
Al1 Al 0.25 0.0559(10) 0.25
Al1 Al 0.75 0.0559(10) 0.25
O1 O 0.2528(3) -0.0028(3) -0.125
O2 O 0.3805(3) -0.0102(3) -0.1155(6)
O3 O 0.3179(2) -0.0861(3) 0.0206(6)
O3 O 0.3179(2) 0.0861(3) -0.0206(6)
C1_1 C 0 0.3440(4) 0.5492(7)
O1_1 O -0.0417(6) 0.3704(9) 0.5945(19)
O2_1 O 0.0417(6) 0.3176(9) 0.5039(19)
O1_1 O 0.0417(6) 0.3704(9) 0.5945(19)
O2_1 O -0.0417(6) 0.3176(9) 0.5039(19)

#END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1580822'
_audit_update_record             
;
2017-10-17 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_chemical_name_mineral           ?601733_MFM-305_CO2_230K?
_cell_length_a                   21.47150(13)
_cell_length_b                   21.47150(13)
_cell_length_c                   10.88606(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5018.75(8)
_symmetry_space_group_name_H-M   I41/amd:2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, z '
'-x+1/2, -y, z+1/2 '
'-x+1/2, y, -z+1/2 '
'-y+1/4, -x+1/4, -z-1/4 '
'-y+1/4, x-1/4, z+1/4 '
'-y-1/4, -x+1/4, z-1/4 '
'-y-1/4, x-1/4, -z+1/4 '
'y+1/4, -x+1/4, z-1/4 '
'y+1/4, x-1/4, -z+1/4 '
'y-1/4, -x+1/4, -z-1/4 '
'y-1/4, x-1/4, z+1/4 '
'x, -y, -z '
'-x, -y, -z '
'x+1/2, -y, z+1/2 '
'x+1/2, y, -z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x+1/2, y+1/2, z+1/2 '
'-x, -y+1/2, z '
'-x, y+1/2, -z '
'-y-1/4, -x-1/4, -z+1/4 '
'-y-1/4, x+1/4, z-1/4 '
'-y+1/4, -x-1/4, z+1/4 '
'-y+1/4, x+1/4, -z-1/4 '
'y-1/4, -x-1/4, z+1/4 '
'y-1/4, x+1/4, -z-1/4 '
'y+1/4, -x-1/4, -z+1/4 '
'y+1/4, x+1/4, z-1/4 '
'x+1/2, -y+1/2, -z+1/2 '
'-x+1/2, -y+1/2, -z+1/2 '
'x, -y+1/2, z '
'x, 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
C5 C 32 0.44351(11) 0.5442(4) 0.7263(5) 1 2.13(5)
C1 C 32 0.44523(11) 0.5686(5) 0.6074(7) 1 2.13(5)
C6 C 32 0.3809(2) 0.5365(6) 0.7970(6) 1 2.13(5)
O3 O 32 0.3805(4) 0.5007(9) 0.8852(11) 1 2.13(5)
O2 O 32 0.3376(5) 0.5662(9) 0.7352(15) 1 2.13(5)
H2 H 32 0.40803(11) 0.5769(6) 0.5668(7) 1 2.56(6)
H7 H 32 0.45240(3) 0.6142(11) 0.384(2) 0.5 2.56(6)
H5 H 32 0.52725(3) 0.6535(10) 0.420(3) 0.5 2.56(6)
H5b H 32 0.52725(3) 0.5734(11) 0.356(2) 0.5 2.56(6)
C3 C 16 0.5 0.5325(4) 0.7863(6) 1 2.13(5)
N4 N 16 0.5 0.5802(3) 0.5501(5) 1 2.13(5)
H1 H 16 0.5 0.516(2) 0.865(4) 1 2.56(6)
C2 C 16 0.5 0.6068(3) 0.4192(7) 1 2.13(5)
Al1 Al 16 0.25 0.56117(12) 0.75 1 0.40(7)
O1 O 16 0.25783(12) 0.50783(12) 0.875 1 2.13(5)
Cl Cl 16 0.34293(7) 0.40707(7) 0.625 1 5.28(8)
H8 H 16 0.2295(13) -0.0205(13) 0.125 1 2.56(6)
C1_1 C 32 0.4174(5) 0.2891(3) 0.4062(14) 0.274(4) 15.0(7)
O1_1 O 32 0.4628(6) 0.3005(6) 0.4608(16) 0.274(4) 15.0(7)
O2_1 O 32 0.3719(6) 0.2777(6) 0.3515(16) 0.274(4) 15.0(7)
C1_2 C 32 0.5893(3) 0.7662(4) 0.7467(7) 0.422(4) 15.0(4)
O1_2 O 32 0.6244(4) 0.7262(5) 0.7243(10) 0.422(4) 15.0(4)
O2_2 O 32 0.5541(4) 0.8062(5) 0.7691(10) 0.422(4) 15.0(4)
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1580825'
_audit_update_record             
;
2017-10-17 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_chemical_name_mineral           ?561347-Al-L1-Cl_1barCO2_100K?
_cell_length_a                   21.4765(2)
_cell_length_b                   21.4765(2)
_cell_length_c                   10.74769(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4957.28(14)
_symmetry_space_group_name_H-M   I41/amd:2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, z '
'-x+1/2, -y, z+1/2 '
'-x+1/2, y, -z+1/2 '
'-y+1/4, -x+1/4, -z-1/4 '
'-y+1/4, x-1/4, z+1/4 '
'-y-1/4, -x+1/4, z-1/4 '
'-y-1/4, x-1/4, -z+1/4 '
'y+1/4, -x+1/4, z-1/4 '
'y+1/4, x-1/4, -z+1/4 '
'y-1/4, -x+1/4, -z-1/4 '
'y-1/4, x-1/4, z+1/4 '
'x, -y, -z '
'-x, -y, -z '
'x+1/2, -y, z+1/2 '
'x+1/2, y, -z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x+1/2, y+1/2, z+1/2 '
'-x, -y+1/2, z '
'-x, y+1/2, -z '
'-y-1/4, -x-1/4, -z+1/4 '
'-y-1/4, x+1/4, z-1/4 '
'-y+1/4, -x-1/4, z+1/4 '
'-y+1/4, x+1/4, -z-1/4 '
'y-1/4, -x-1/4, z+1/4 '
'y-1/4, x+1/4, -z-1/4 '
'y+1/4, -x-1/4, -z+1/4 '
'y+1/4, x+1/4, z-1/4 '
'x+1/2, -y+1/2, -z+1/2 '
'-x+1/2, -y+1/2, -z+1/2 '
'x, -y+1/2, z '
'x, 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
C5 C 32 0.44316(18) 0.5453(6) 0.7175(9) 1 3.91(14)
C1 C 32 0.44489(18) 0.5714(10) 0.5977(12) 1 3.91(14)
C6 C 32 0.3845(4) 0.5406(10) 0.7866(10) 1 3.91(14)
O3 O 32 0.3809(6) 0.5073(17) 0.8799(19) 1 0.10(7)
O2 O 32 0.3374(7) 0.5654(17) 0.736(2) 1 0.10(7)
H2 H 32 0.40769(18) 0.5803(11) 0.5570(13) 1 4.69(17)
C3 C 16 0.5 0.53256 0.77656 1 3.91(14)
N4 N 16 0.5 0.58475 0.53873 1 3.91(14)
H1 H 16 0.5 0.51477 0.85763 1 4.69(17)
Al1 Al 16 0.25 0.55790(16) 0.75 1 0.10(8)
O1 O 16 0.25575(19) 0.50575(19) 0.875 1 0.10(7)
H8 H 16 0.226(2) -0.024(2) 0.125 1 4.69(17)
C1_2 C 32 0.4064(3) 0.2639(5) 0.2498(7) 0.384(2) 5.0(4)
O1_2 O 32 0.3765(4) 0.3065(5) 0.2816(10) 0.384(2) 5.0(4)
O2_2 O 32 0.4364(4) 0.2214(5) 0.2180(10) 0.384(2) 5.0(4)
C1_1 C 32 0.37762(19) 0.7017(4) 0.4549(5) 0.500(3) 8.9(4)
O1_1 O 32 0.3495(4) 0.6554(5) 0.4431(8) 0.500(3) 8.9(4)
O2_1 O 32 0.4057(4) 0.7479(5) 0.4667(8) 0.500(3) 8.9(4)
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1580832'
_audit_update_record             
;
2017-10-17 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_chemical_name_mineral           ?561336-Al-L1-Cl_empty?
_cell_length_a                   21.4952(3)
_cell_length_b                   21.4952(3)
_cell_length_c                   10.45715(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4831.64(13)
_symmetry_space_group_name_H-M   I41/amd:2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, z '
'-x+1/2, -y, z+1/2 '
'-x+1/2, y, -z+1/2 '
'-y+1/4, -x+1/4, -z-1/4 '
'-y+1/4, x-1/4, z+1/4 '
'-y-1/4, -x+1/4, z-1/4 '
'-y-1/4, x-1/4, -z+1/4 '
'y+1/4, -x+1/4, z-1/4 '
'y+1/4, x-1/4, -z+1/4 '
'y-1/4, -x+1/4, -z-1/4 '
'y-1/4, x-1/4, z+1/4 '
'x, -y, -z '
'-x, -y, -z '
'x+1/2, -y, z+1/2 '
'x+1/2, y, -z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x+1/2, y+1/2, z+1/2 '
'-x, -y+1/2, z '
'-x, y+1/2, -z '
'-y-1/4, -x-1/4, -z+1/4 '
'-y-1/4, x+1/4, z-1/4 '
'-y+1/4, -x-1/4, z+1/4 '
'-y+1/4, x+1/4, -z-1/4 '
'y-1/4, -x-1/4, z+1/4 '
'y-1/4, x+1/4, -z-1/4 '
'y+1/4, -x-1/4, -z+1/4 '
'y+1/4, x+1/4, z-1/4 '
'x+1/2, -y+1/2, -z+1/2 '
'-x+1/2, -y+1/2, -z+1/2 '
'x, -y+1/2, z '
'x, 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
C5 C 32 0.44423(9) 0.5458(5) 0.7155(5) 1 4.80(10)
C1 C 32 0.44593(9) 0.5720(7) 0.5952(8) 1 4.80(10)
C6 C 32 0.3832(3) 0.5388(8) 0.7882(7) 1 4.80(10)
O3 O 32 0.3808(5) 0.5049(13) 0.8827(16) 1 0.80(6)
O2 O 32 0.3391(6) 0.5670(13) 0.722(2) 1 0.80(6)
H2 H 32 0.40877(9) 0.5811(8) 0.5536(9) 1 5.76(13)
C3 C 16 0.5 0.53256 0.77656 1 4.80(10)
N4 N 16 0.5 0.58475 0.53873 1 4.80(10)
H1 H 16 0.5 0.51477 0.85763 1 5.76(13)
Al1 Al 16 0.25 0.56509(15) 0.75 1 1.46(9)
O1 O 16 0.25451(13) 0.50451(13) 0.875 1 0.80(6)
H3 H 16 0.2257(5) -0.0243(5) 0.125 1 2.51(11)
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1580823'
_audit_update_record             
;
2017-10-17 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_chemical_name_mineral           ?601731_MFM-305_CO2_273K?
_cell_length_a                   21.47487(13)
_cell_length_b                   21.47487(13)
_cell_length_c                   10.90007(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5026.79(8)
_symmetry_space_group_name_H-M   I41/amd:2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, z '
'-x+1/2, -y, z+1/2 '
'-x+1/2, y, -z+1/2 '
'-y+1/4, -x+1/4, -z-1/4 '
'-y+1/4, x-1/4, z+1/4 '
'-y-1/4, -x+1/4, z-1/4 '
'-y-1/4, x-1/4, -z+1/4 '
'y+1/4, -x+1/4, z-1/4 '
'y+1/4, x-1/4, -z+1/4 '
'y-1/4, -x+1/4, -z-1/4 '
'y-1/4, x-1/4, z+1/4 '
'x, -y, -z '
'-x, -y, -z '
'x+1/2, -y, z+1/2 '
'x+1/2, y, -z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x+1/2, y+1/2, z+1/2 '
'-x, -y+1/2, z '
'-x, y+1/2, -z '
'-y-1/4, -x-1/4, -z+1/4 '
'-y-1/4, x+1/4, z-1/4 '
'-y+1/4, -x-1/4, z+1/4 '
'-y+1/4, x+1/4, -z-1/4 '
'y-1/4, -x-1/4, z+1/4 '
'y-1/4, x+1/4, -z-1/4 '
'y+1/4, -x-1/4, -z+1/4 '
'y+1/4, x+1/4, z-1/4 '
'x+1/2, -y+1/2, -z+1/2 '
'-x+1/2, -y+1/2, -z+1/2 '
'x, -y+1/2, z '
'x, 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
C5 C 32 0.44352(10) 0.5448(3) 0.7258(4) 1 1.41(5)
C1 C 32 0.44524(10) 0.5699(5) 0.6076(6) 1 1.41(5)
C6 C 32 0.3822(2) 0.5378(5) 0.7954(5) 1 1.41(5)
O3 O 32 0.3794(4) 0.5033(9) 0.8853(10) 1 1.41(5)
O2 O 32 0.3383(5) 0.5655(9) 0.7354(13) 1 1.41(5)
H2 H 32 0.40805(10) 0.5784(5) 0.5673(6) 1 1.69(6)
H7 H 32 0.45242(3) 0.6170(9) 0.385(2) 0.5 1.69(6)
H5 H 32 0.52726(3) 0.6561(9) 0.422(2) 0.5 1.69(6)
H5b H 32 0.52726(3) 0.5763(10) 0.356(2) 0.5 1.69(6)
C3 C 16 0.5 0.5327(3) 0.7845(6) 1 1.41(5)
N4 N 16 0.5 0.5818(3) 0.5507(4) 1 1.41(5)
H1 H 16 0.5 0.516(2) 0.864(3) 1 1.69(6)
C2 C 16 0.5 0.6105(3) 0.4207(7) 1 1.41(5)
Al1 Al 16 0.25 0.56056(12) 0.75 1 0.39(7)
O1 O 16 0.25718(12) 0.50718(12) 0.875 1 1.41(5)
Cl Cl 16 0.34374(6) 0.40626(6) 0.625 1 5.13(7)
H8 H 16 0.2291(12) -0.0209(12) 0.125 1 1.69(6)
C1_1 C 32 0.4174(7) 0.2510(6) 0.3690(12) 0.302(6) 15.0(7)
O1_1 O 32 0.4526(9) 0.2904(8) 0.3954(16) 0.302(6) 15.0(7)
O2_1 O 32 0.3823(9) 0.2117(8) 0.3427(16) 0.302(6) 15.0(7)
C1_2 C 32 0.5983(6) 0.7600(6) 0.7651(15) 0.303(6) 15.0(5)
O1_2 O 32 0.6352(8) 0.7312(8) 0.7104(19) 0.303(6) 15.0(5)
O2_2 O 32 0.5615(8) 0.7889(8) 0.8198(19) 0.303(6) 15.0(5)
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1580827'
_audit_update_record             
;
2017-10-17 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_chemical_name_mineral           ?561345-Al-L1-Cl_1barCO2_198K?
_cell_length_a                   21.45407(17)
_cell_length_b                   21.45407(17)
_cell_length_c                   10.78528(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4964.22(10)
_symmetry_space_group_name_H-M   I41/amd:2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, z '
'-x+1/2, -y, z+1/2 '
'-x+1/2, y, -z+1/2 '
'-y+1/4, -x+1/4, -z-1/4 '
'-y+1/4, x-1/4, z+1/4 '
'-y-1/4, -x+1/4, z-1/4 '
'-y-1/4, x-1/4, -z+1/4 '
'y+1/4, -x+1/4, z-1/4 '
'y+1/4, x-1/4, -z+1/4 '
'y-1/4, -x+1/4, -z-1/4 '
'y-1/4, x-1/4, z+1/4 '
'x, -y, -z '
'-x, -y, -z '
'x+1/2, -y, z+1/2 '
'x+1/2, y, -z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x+1/2, y+1/2, z+1/2 '
'-x, -y+1/2, z '
'-x, y+1/2, -z '
'-y-1/4, -x-1/4, -z+1/4 '
'-y-1/4, x+1/4, z-1/4 '
'-y+1/4, -x-1/4, z+1/4 '
'-y+1/4, x+1/4, -z-1/4 '
'y-1/4, -x-1/4, z+1/4 '
'y-1/4, x+1/4, -z-1/4 '
'y+1/4, -x-1/4, -z+1/4 '
'y+1/4, x+1/4, z-1/4 '
'x+1/2, -y+1/2, -z+1/2 '
'-x+1/2, -y+1/2, -z+1/2 '
'x, -y+1/2, z '
'x, 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
C5 C 32 0.44330(12) 0.5447(4) 0.7175(6) 1 2.06(9)
C1 C 32 0.44503(12) 0.5704(6) 0.5983(8) 1 2.06(9)
C6 C 32 0.3819(3) 0.5394(7) 0.7891(7) 1 2.06(9)
O3 O 32 0.3807(4) 0.5068(11) 0.8848(13) 1 0.37(5)
O2 O 32 0.3369(5) 0.5644(11) 0.7284(16) 1 0.37(5)
H2 H 32 0.40780(12) 0.5792(7) 0.5577(9) 1 2.47(11)
C3 C 16 0.5 0.53256 0.77656 1 2.06(9)
N4 N 16 0.5 0.58475 0.53873 1 2.06(9)
H1 H 16 0.5 0.51477 0.85763 1 2.47(11)
Al1 Al 16 0.25 0.56080(12) 0.75 1 0.44(7)
O1 O 16 0.25467(12) 0.50467(12) 0.875 1 0.37(5)
H8 H 16 0.2254(16) -0.0246(16) 0.125 1 2.47(11)
C1_2 C 32 0.4107(2) 0.2429(4) 0.2490(5) 0.4377(18) 15.0(4)
O1_2 O 32 0.3763(3) 0.2845(4) 0.2638(9) 0.4377(18) 15.0(4)
O2_2 O 32 0.4452(3) 0.2014(4) 0.2343(9) 0.4377(18) 15.0(4)
C1_1 C 32 0.37936(16) 0.7086(4) 0.4500(4) 0.484(2) 11.7(3)
O1_1 O 32 0.3548(3) 0.6603(4) 0.4399(7) 0.484(2) 11.7(3)
O2_1 O 32 0.4039(3) 0.7570(4) 0.4601(7) 0.484(2) 11.7(3)
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1580819'
_audit_update_record             
;
2017-10-17 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_chemical_name_mineral           ?601739_MFM-305_CO2_117K?
_cell_length_a                   21.45769(14)
_cell_length_b                   21.45769(14)
_cell_length_c                   10.84068(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4991.40(9)
_symmetry_space_group_name_H-M   I41/amd:2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, z '
'-x+1/2, -y, z+1/2 '
'-x+1/2, y, -z+1/2 '
'-y+1/4, -x+1/4, -z-1/4 '
'-y+1/4, x-1/4, z+1/4 '
'-y-1/4, -x+1/4, z-1/4 '
'-y-1/4, x-1/4, -z+1/4 '
'y+1/4, -x+1/4, z-1/4 '
'y+1/4, x-1/4, -z+1/4 '
'y-1/4, -x+1/4, -z-1/4 '
'y-1/4, x-1/4, z+1/4 '
'x, -y, -z '
'-x, -y, -z '
'x+1/2, -y, z+1/2 '
'x+1/2, y, -z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x+1/2, y+1/2, z+1/2 '
'-x, -y+1/2, z '
'-x, y+1/2, -z '
'-y-1/4, -x-1/4, -z+1/4 '
'-y-1/4, x+1/4, z-1/4 '
'-y+1/4, -x-1/4, z+1/4 '
'-y+1/4, x+1/4, -z-1/4 '
'y-1/4, -x-1/4, z+1/4 '
'y-1/4, x+1/4, -z-1/4 '
'y+1/4, -x-1/4, -z+1/4 '
'y+1/4, x+1/4, z-1/4 '
'x+1/2, -y+1/2, -z+1/2 '
'-x+1/2, -y+1/2, -z+1/2 '
'x, -y+1/2, z '
'x, 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
C5 C 32 0.44348(11) 0.5450(4) 0.7274(5) 1 2.22(5)
C1 C 32 0.44520(11) 0.5685(5) 0.6073(7) 1 2.22(5)
C6 C 32 0.3809(2) 0.5366(5) 0.7978(6) 1 2.22(5)
O3 O 32 0.3801(4) 0.5001(9) 0.8852(11) 1 2.22(5)
O2 O 32 0.3371(5) 0.5675(9) 0.7344(15) 1 2.22(5)
H2 H 32 0.40797(11) 0.5765(6) 0.5664(7) 1 2.66(6)
H7 H 32 0.45239(3) 0.6128(10) 0.380(2) 0.5 2.66(6)
H5 H 32 0.52729(3) 0.6524(10) 0.415(2) 0.5 2.66(6)
H5b H 32 0.52729(3) 0.5717(11) 0.353(2) 0.5 2.66(6)
Cb C 16 0.5 0.5330(4) 0.7882(6) 1 2.22(5)
N4 N 16 0.5 0.5798(3) 0.5496(5) 1 2.22(5)
H1 H 16 0.5 0.518(2) 0.868(3) 1 2.66(6)
C2 C 16 0.5 0.6057(3) 0.4156(7) 1 2.22(5)
Al1 Al 16 0.25 0.56064(12) 0.75 1 0.35(6)
O1 O 16 0.25832(12) 0.50832(12) 0.875 1 2.22(5)
Cl Cl 16 0.34172(7) 0.40828(7) 0.625 1 6.26(8)
H8 H 16 0.2308(13) -0.0192(13) 0.125 1 2.66(6)
C1_1 C 32 0.4197(5) 0.2947(4) 0.4093(14) 0.263(4) 14.9(7)
O1_1 O 32 0.4636(6) 0.3078(6) 0.4678(16) 0.263(4) 14.9(7)
O2_1 O 32 0.3759(6) 0.2815(6) 0.3508(16) 0.263(4) 14.9(7)
C1_2 C 32 0.5876(3) 0.7706(4) 0.7458(7) 0.403(3) 15.0(4)
O1_2 O 32 0.6242(4) 0.7325(5) 0.7190(10) 0.403(3) 15.0(4)
O2_2 O 32 0.5510(4) 0.8086(5) 0.7726(10) 0.403(3) 15.0(4)
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 1580820'
_audit_update_record             
;
2017-10-17 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_chemical_name_mineral           ?601737_MFM-305_CO2_150K?
_cell_length_a                   21.46304(14)
_cell_length_b                   21.46304(14)
_cell_length_c                   10.85530(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5000.63(9)
_symmetry_space_group_name_H-M   I41/amd:2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, z '
'-x+1/2, -y, z+1/2 '
'-x+1/2, y, -z+1/2 '
'-y+1/4, -x+1/4, -z-1/4 '
'-y+1/4, x-1/4, z+1/4 '
'-y-1/4, -x+1/4, z-1/4 '
'-y-1/4, x-1/4, -z+1/4 '
'y+1/4, -x+1/4, z-1/4 '
'y+1/4, x-1/4, -z+1/4 '
'y-1/4, -x+1/4, -z-1/4 '
'y-1/4, x-1/4, z+1/4 '
'x, -y, -z '
'-x, -y, -z '
'x+1/2, -y, z+1/2 '
'x+1/2, y, -z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x+1/2, y+1/2, z+1/2 '
'-x, -y+1/2, z '
'-x, y+1/2, -z '
'-y-1/4, -x-1/4, -z+1/4 '
'-y-1/4, x+1/4, z-1/4 '
'-y+1/4, -x-1/4, z+1/4 '
'-y+1/4, x+1/4, -z-1/4 '
'y-1/4, -x-1/4, z+1/4 '
'y-1/4, x+1/4, -z-1/4 '
'y+1/4, -x-1/4, -z+1/4 '
'y+1/4, x+1/4, z-1/4 '
'x+1/2, -y+1/2, -z+1/2 '
'-x+1/2, -y+1/2, -z+1/2 '
'x, -y+1/2, z '
'x, 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
C5 C 32 0.44349(11) 0.5448(4) 0.7268(5) 1 2.15(5)
C1 C 32 0.44521(10) 0.5683(5) 0.6070(7) 1 2.15(5)
C6 C 32 0.3804(2) 0.5365(6) 0.7978(6) 1 2.15(5)
O3 O 32 0.3801(4) 0.5005(9) 0.8859(11) 1 2.15(5)
O2 O 32 0.3369(5) 0.5672(9) 0.7332(15) 1 2.15(5)
H2 H 32 0.40800(10) 0.5764(6) 0.5661(7) 1 2.58(6)
H7 H 32 0.45240(3) 0.6128(11) 0.381(2) 0.5 2.58(6)
H5 H 32 0.52728(3) 0.6523(10) 0.416(3) 0.5 2.58(6)
H5b H 32 0.52728(3) 0.5717(11) 0.354(2) 0.5 2.58(6)
C3 C 16 0.5 0.5324(4) 0.7883(6) 1 2.15(5)
N4 N 16 0.5 0.5801(3) 0.5491(5) 1 2.15(5)
H1 H 16 0.5 0.517(2) 0.867(3) 1 2.58(6)
C2 C 16 0.5 0.6052(3) 0.4161(7) 1 2.15(5)
Al1 Al 16 0.25 0.56121(12) 0.75 1 0.10(6)
O1 O 16 0.25793(12) 0.50793(12) 0.875 1 2.15(5)
Cl Cl 16 0.34192(7) 0.40808(7) 0.625 1 5.82(8)
H8 H 16 0.2294(13) -0.0206(13) 0.125 1 2.58(6)
C1_1 C 32 0.4165(5) 0.2944(3) 0.4097(14) 0.273(4) 14.9(7)
O1_1 O 32 0.4625(6) 0.3045(6) 0.4637(16) 0.273(4) 14.9(7)
O2_1 O 32 0.3704(6) 0.2843(6) 0.3558(16) 0.273(4) 14.9(7)
C1_2 C 32 0.5874(3) 0.7696(4) 0.7453(7) 0.441(4) 15.0(4)
O1_2 O 32 0.6233(3) 0.7310(4) 0.7192(9) 0.441(4) 15.0(4)
O2_2 O 32 0.5514(3) 0.8083(4) 0.7715(9) 0.441(4) 15.0(4)
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 1580834'
_audit_update_record             
;
2017-10-17 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_chemical_name_mineral           ?561357-Al-L1-Cl_1bar_SO2_RT?
_cell_length_a                   21.46582(19)
_cell_length_b                   21.46582(19)
_cell_length_c                   10.75714(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4956.69(12)
_symmetry_space_group_name_H-M   I41/amd:2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, z '
'-x+1/2, -y, z+1/2 '
'-x+1/2, y, -z+1/2 '
'-y+1/4, -x+1/4, -z-1/4 '
'-y+1/4, x-1/4, z+1/4 '
'-y-1/4, -x+1/4, z-1/4 '
'-y-1/4, x-1/4, -z+1/4 '
'y+1/4, -x+1/4, z-1/4 '
'y+1/4, x-1/4, -z+1/4 '
'y-1/4, -x+1/4, -z-1/4 '
'y-1/4, x-1/4, z+1/4 '
'x, -y, -z '
'-x, -y, -z '
'x+1/2, -y, z+1/2 '
'x+1/2, y, -z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x+1/2, y+1/2, z+1/2 '
'-x, -y+1/2, z '
'-x, y+1/2, -z '
'-y-1/4, -x-1/4, -z+1/4 '
'-y-1/4, x+1/4, z-1/4 '
'-y+1/4, -x-1/4, z+1/4 '
'-y+1/4, x+1/4, -z-1/4 '
'y-1/4, -x-1/4, z+1/4 '
'y-1/4, x+1/4, -z-1/4 '
'y+1/4, -x-1/4, -z+1/4 '
'y+1/4, x+1/4, z-1/4 '
'x+1/2, -y+1/2, -z+1/2 '
'-x+1/2, -y+1/2, -z+1/2 '
'x, -y+1/2, z '
'x, 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
C5 C 32 0.44350(13) 0.5459(5) 0.7187(7) 1 3.20(11)
C1 C 32 0.44522(13) 0.5723(8) 0.6001(9) 1 3.20(11)
C6 C 32 0.3822(3) 0.5392(8) 0.7895(8) 1 3.20(11)
O3 O 32 0.3790(5) 0.5070(14) 0.8838(16) 1 0.72(6)
O2 O 32 0.3374(6) 0.5627(14) 0.7314(19) 1 0.72(6)
H2 H 32 0.40801(13) 0.5813(9) 0.5596(10) 1 3.84(13)
C3 C 16 0.5 0.53256 0.77656 1 3.20(11)
N4 N 16 0.5 0.58475 0.53873 1 3.20(11)
H1 H 16 0.5 0.51477 0.85763 1 3.84(13)
Al1 Al 16 0.25 0.56647 0.75 1 1.29(9)
O1 O 16 0.25554 0.50554 0.875 1 0.72(6)
H8 H 16 0.227(2) -0.023(2) 0.125 1 3.84(13)
S1_2 S 32 0.5791(3) 0.2220(4) 0.2546(5) 0.3512(13) 15.0(4)
O1_2 O 32 0.5301(10) 0.2032(14) 0.3364(16) 0.3512(13) 15.0(4)
O2_2 O 32 0.6195(10) 0.2707(10) 0.2959(19) 0.3512(13) 15.0(4)
S1_1 S 32 0.1070(3) 0.2114(3) -0.0713(8) 0.3937(15) 15.0(3)
O1_1 O 32 0.1326(11) 0.2633(7) -0.005(2) 0.3937(15) 15.0(3)
O2_1 O 32 0.1420(9) 0.1547(6) -0.071(3) 0.3937(15) 15.0(3)
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC8
_database_code_depnum_ccdc_archive 'CCDC 1580826'
_audit_update_record             
;
2017-10-17 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_chemical_name_mineral           ?561346-Al-L1-Cl_1barCO2_150K?
_cell_length_a                   21.44519(16)
_cell_length_b                   21.44519(16)
_cell_length_c                   10.76700(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4951.70(10)
_symmetry_space_group_name_H-M   I41/amd:2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, z '
'-x+1/2, -y, z+1/2 '
'-x+1/2, y, -z+1/2 '
'-y+1/4, -x+1/4, -z-1/4 '
'-y+1/4, x-1/4, z+1/4 '
'-y-1/4, -x+1/4, z-1/4 '
'-y-1/4, x-1/4, -z+1/4 '
'y+1/4, -x+1/4, z-1/4 '
'y+1/4, x-1/4, -z+1/4 '
'y-1/4, -x+1/4, -z-1/4 '
'y-1/4, x-1/4, z+1/4 '
'x, -y, -z '
'-x, -y, -z '
'x+1/2, -y, z+1/2 '
'x+1/2, y, -z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x+1/2, y+1/2, z+1/2 '
'-x, -y+1/2, z '
'-x, y+1/2, -z '
'-y-1/4, -x-1/4, -z+1/4 '
'-y-1/4, x+1/4, z-1/4 '
'-y+1/4, -x-1/4, z+1/4 '
'-y+1/4, x+1/4, -z-1/4 '
'y-1/4, -x-1/4, z+1/4 '
'y-1/4, x+1/4, -z-1/4 '
'y+1/4, -x-1/4, -z+1/4 '
'y+1/4, x+1/4, z-1/4 '
'x+1/2, -y+1/2, -z+1/2 '
'-x+1/2, -y+1/2, -z+1/2 '
'x, -y+1/2, z '
'x, 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
C5 C 32 0.44339(11) 0.5448(4) 0.7175(5) 1 1.71(8)
C1 C 32 0.44512(11) 0.5705(6) 0.5983(7) 1 1.71(8)
C6 C 32 0.3817(2) 0.5389(6) 0.7892(7) 1 1.71(8)
O3 O 32 0.3805(4) 0.5062(10) 0.8849(12) 1 0.33(5)
O2 O 32 0.3363(5) 0.5641(10) 0.7275(14) 1 0.33(5)
H2 H 32 0.40787(11) 0.5793(7) 0.5576(8) 1 2.05(10)
C3 C 16 0.5 0.53256 0.77656 1 1.71(8)
N4 N 16 0.5 0.58475 0.53873 1 1.71(8)
H1 H 16 0.5 0.51477 0.85763 1 2.05(10)
Al1 Al 16 0.25 0.56154(11) 0.75 1 0.35(6)
O1 O 16 0.25443(12) 0.50443(12) 0.875 1 0.33(5)
H8 H 16 0.2252(15) -0.0248(15) 0.125 1 2.05(10)
C1_2 C 32 0.4080(2) 0.2430(3) 0.2477(4) 0.4491(15) 11.3(3)
O1_2 O 32 0.3736(3) 0.2845(4) 0.2652(7) 0.4491(15) 11.3(3)
O2_2 O 32 0.4423(3) 0.2016(4) 0.2303(7) 0.4491(15) 11.3(3)
C1_1 C 32 0.37934(14) 0.7087(3) 0.4482(3) 0.4986(18) 9.3(2)
O1_1 O 32 0.3539(2) 0.6610(3) 0.4352(5) 0.4986(18) 9.3(2)
O2_1 O 32 0.4048(2) 0.7565(3) 0.4612(5) 0.4986(18) 9.3(2)
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC9
_database_code_depnum_ccdc_archive 'CCDC 1580821'
_audit_update_record             
;
2017-10-17 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_chemical_name_mineral           ?601735_MFM-305_CO2_198K?
_cell_length_a                   21.47030(13)
_cell_length_b                   21.47030(13)
_cell_length_c                   10.87511(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5013.14(8)
_symmetry_space_group_name_H-M   I41/amd:2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, z '
'-x+1/2, -y, z+1/2 '
'-x+1/2, y, -z+1/2 '
'-y+1/4, -x+1/4, -z-1/4 '
'-y+1/4, x-1/4, z+1/4 '
'-y-1/4, -x+1/4, z-1/4 '
'-y-1/4, x-1/4, -z+1/4 '
'y+1/4, -x+1/4, z-1/4 '
'y+1/4, x-1/4, -z+1/4 '
'y-1/4, -x+1/4, -z-1/4 '
'y-1/4, x-1/4, z+1/4 '
'x, -y, -z '
'-x, -y, -z '
'x+1/2, -y, z+1/2 '
'x+1/2, y, -z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x+1/2, y+1/2, z+1/2 '
'-x, -y+1/2, z '
'-x, y+1/2, -z '
'-y-1/4, -x-1/4, -z+1/4 '
'-y-1/4, x+1/4, z-1/4 '
'-y+1/4, -x-1/4, z+1/4 '
'-y+1/4, x+1/4, -z-1/4 '
'y-1/4, -x-1/4, z+1/4 '
'y-1/4, x+1/4, -z-1/4 '
'y+1/4, -x-1/4, -z+1/4 '
'y+1/4, x+1/4, z-1/4 '
'x+1/2, -y+1/2, -z+1/2 '
'-x+1/2, -y+1/2, -z+1/2 '
'x, -y+1/2, z '
'x, 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
C5 C 32 0.44407(11) 0.5447(4) 0.7281(5) 1 2.60(5)
C1 C 32 0.44578(11) 0.5682(5) 0.6098(7) 1 2.60(5)
C6 C 32 0.3817(2) 0.5373(6) 0.7987(6) 1 2.60(5)
O3 O 32 0.3808(4) 0.5012(9) 0.8865(11) 1 2.60(5)
O2 O 32 0.3375(5) 0.5677(9) 0.7379(15) 1 2.60(5)
H2 H 32 0.40857(11) 0.5763(6) 0.5690(7) 1 3.11(6)
H7 H 32 0.45243(3) 0.6132(11) 0.383(2) 0.5 3.11(6)
H5 H 32 0.52728(3) 0.6527(10) 0.418(3) 0.5 3.11(6)
H5b H 32 0.52728(3) 0.5722(11) 0.355(2) 0.5 3.11(6)
C3 C 16 0.5 0.5337(4) 0.7875(6) 1 2.60(5)
N4 N 16 0.5 0.5791(3) 0.5542(5) 1 2.60(5)
H1 H 16 0.5 0.517(2) 0.867(3) 1 3.11(6)
C2 C 16 0.5 0.6063(3) 0.4177(7) 1 2.60(5)
Al1 Al 16 0.25 0.56038(12) 0.75 1 0.10(6)
O1 O 16 0.25890(12) 0.50890(12) 0.875 1 2.60(5)
Cl Cl 16 0.34395(7) 0.40605(7) 0.625 1 5.50(8)
H8 H 16 0.2307(13) -0.0193(13) 0.125 1 3.11(6)
C1_1 C 32 0.4140(4) 0.2888(3) 0.4060(11) 0.317(4) 15.0(6)
O1_1 O 32 0.4583(5) 0.3006(5) 0.4640(13) 0.317(4) 15.0(6)
O2_1 O 32 0.3697(5) 0.2770(5) 0.3480(13) 0.317(4) 15.0(6)
C1_2 C 32 0.5831(3) 0.7702(4) 0.7514(8) 0.405(4) 15.0(4)
O1_2 O 32 0.6183(4) 0.7314(5) 0.7220(10) 0.405(4) 15.0(4)
O2_2 O 32 0.5479(4) 0.8090(5) 0.7808(10) 0.405(4) 15.0(4)
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC10
_database_code_depnum_ccdc_archive 'CCDC 1580833'
_audit_update_record             
;
2017-10-17 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_chemical_name_mineral           ?601725-mac-001?
_cell_length_a                   21.49865(12)
_cell_length_b                   21.49865(12)
_cell_length_c                   10.85275(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5016.05(7)
_symmetry_space_group_name_H-M   I41/amd:2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, z '
'-x+1/2, -y, z+1/2 '
'-x+1/2, y, -z+1/2 '
'-y+1/4, -x+1/4, -z-1/4 '
'-y+1/4, x-1/4, z+1/4 '
'-y-1/4, -x+1/4, z-1/4 '
'-y-1/4, x-1/4, -z+1/4 '
'y+1/4, -x+1/4, z-1/4 '
'y+1/4, x-1/4, -z+1/4 '
'y-1/4, -x+1/4, -z-1/4 '
'y-1/4, x-1/4, z+1/4 '
'x, -y, -z '
'-x, -y, -z '
'x+1/2, -y, z+1/2 '
'x+1/2, y, -z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x+1/2, y+1/2, z+1/2 '
'-x, -y+1/2, z '
'-x, y+1/2, -z '
'-y-1/4, -x-1/4, -z+1/4 '
'-y-1/4, x+1/4, z-1/4 '
'-y+1/4, -x-1/4, z+1/4 '
'-y+1/4, x+1/4, -z-1/4 '
'y-1/4, -x-1/4, z+1/4 '
'y-1/4, x+1/4, -z-1/4 '
'y+1/4, -x-1/4, -z+1/4 '
'y+1/4, x+1/4, z-1/4 '
'x+1/2, -y+1/2, -z+1/2 '
'-x+1/2, -y+1/2, -z+1/2 '
'x, -y+1/2, z '
'x, 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
C5 C 32 0.44372(11) 0.5459(4) 0.7278(5) 1 2.59(5)
C1 C 32 0.44543(11) 0.5715(6) 0.6100(7) 1 2.59(5)
C6 C 32 0.3818(2) 0.5379(6) 0.7979(7) 1 2.59(5)
O3 O 32 0.3807(4) 0.5024(10) 0.8868(13) 1 2.59(5)
O2 O 32 0.3385(6) 0.5667(10) 0.7363(16) 1 2.59(5)
H2 H 32 0.40827(11) 0.5803(6) 0.5697(8) 1 3.11(6)
H7 H 32 0.45242(3) 0.6191(11) 0.391(3) 0.5 3.11(6)
H5 H 32 0.52718(3) 0.6580(11) 0.428(3) 0.5 3.11(6)
H5b H 32 0.52718(3) 0.5787(12) 0.361(2) 0.5 3.11(6)
C3 C 16 0.5 0.5349(4) 0.7869(6) 1 2.59(5)
N4 N 16 0.5 0.5827(3) 0.5531(5) 1 2.59(5)
H1 H 16 0.5 0.516(3) 0.866(4) 1 3.11(6)
C2 C 16 0.5 0.6143(3) 0.4272(8) 1 2.59(5)
Al1 Al 16 0.25 0.56071(12) 0.75 1 0.10(6)
O1 O 16 0.25634(14) 0.50634(14) 0.875 1 2.59(5)
Cl Cl 16 0.34293(8) 0.40707(8) 0.625 1 10.04(10)
H8 H 16 0.2315(15) -0.0185(15) 0.125 1 3.11(6)
S1_2 S 32 0.3943(2) 0.7111(3) 0.7166(6) 0.4717(19) 15.0(3)
O1_2 O 32 0.3619(8) 0.7631(5) 0.6652(12) 0.4717(19) 15.0(3)
O2_2 O 32 0.4436(6) 0.7239(8) 0.8014(15) 0.4717(19) 15.0(3)
S1_1 S 16 0.4323(9) 0.75 0.6167(16) 0.296(4) 13.5(6)
O1_1 O 32 0.4421(16) 0.6931(6) 0.551(3) 0.296(4) 13.5(6)
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC11
_database_code_depnum_ccdc_archive 'CCDC 1580829'
_audit_update_record             
;
2017-10-17 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_chemical_name_mineral           ?561343-Al-L1-Cl_1barCO2_270K?
_cell_length_a                   21.4813(2)
_cell_length_b                   21.4813(2)
_cell_length_c                   10.61397(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4897.79(11)
_symmetry_space_group_name_H-M   I41/amd:2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, z '
'-x+1/2, -y, z+1/2 '
'-x+1/2, y, -z+1/2 '
'-y+1/4, -x+1/4, -z-1/4 '
'-y+1/4, x-1/4, z+1/4 '
'-y-1/4, -x+1/4, z-1/4 '
'-y-1/4, x-1/4, -z+1/4 '
'y+1/4, -x+1/4, z-1/4 '
'y+1/4, x-1/4, -z+1/4 '
'y-1/4, -x+1/4, -z-1/4 '
'y-1/4, x-1/4, z+1/4 '
'x, -y, -z '
'-x, -y, -z '
'x+1/2, -y, z+1/2 '
'x+1/2, y, -z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x+1/2, y+1/2, z+1/2 '
'-x, -y+1/2, z '
'-x, y+1/2, -z '
'-y-1/4, -x-1/4, -z+1/4 '
'-y-1/4, x+1/4, z-1/4 '
'-y+1/4, -x-1/4, z+1/4 '
'-y+1/4, x+1/4, -z-1/4 '
'y-1/4, -x-1/4, z+1/4 '
'y-1/4, x+1/4, -z-1/4 '
'y+1/4, -x-1/4, -z+1/4 '
'y+1/4, x+1/4, z-1/4 '
'x+1/2, -y+1/2, -z+1/2 '
'-x+1/2, -y+1/2, -z+1/2 '
'x, -y+1/2, z '
'x, 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
C5 C 32 0.44362(13) 0.5453(4) 0.7167(6) 1 2.61(10)
C1 C 32 0.44534(13) 0.5714(7) 0.5965(8) 1 2.61(10)
C6 C 32 0.3840(3) 0.5405(7) 0.7879(7) 1 2.61(10)
O3 O 32 0.3827(5) 0.5078(12) 0.8829(14) 1 0.20(6)
O2 O 32 0.3383(6) 0.5654(12) 0.7312(18) 1 0.20(6)
H2 H 32 0.40815(13) 0.5803(8) 0.5554(9) 1 3.13(11)
C3 C 16 0.5 0.53256 0.77656 1 2.61(10)
N4 N 16 0.5 0.58475 0.53873 1 2.61(10)
H1 H 16 0.5 0.51477 0.85763 1 3.13(11)
Al1 Al 16 0.25 0.56294(15) 0.75 1 1.08(8)
O1 O 16 0.25786(14) 0.50786(14) 0.875 1 0.20(6)
H8 H 16 0.2289(17) -0.0211(17) 0.125 1 3.13(11)
C1_2 C 32 0.4306(6) 0.2427(15) 0.166(3) 0.1280(18) 9.5(12)
O1_2 O 32 0.4164(11) 0.2213(18) 0.263(4) 0.1280(18) 9.5(12)
O2_2 O 32 0.4449(11) 0.2641(18) 0.069(4) 0.1280(18) 9.5(12)
C1_1 C 32 0.3830(2) 0.7363(8) 0.4921(6) 0.373(2) 15.0(6)
O1_1 O 32 0.3578(4) 0.6883(8) 0.4829(13) 0.373(2) 15.0(6)
O2_1 O 32 0.4083(4) 0.7843(8) 0.5012(13) 0.373(2) 15.0(6)
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC12
_database_code_depnum_ccdc_archive 'CCDC 1580828'
_audit_update_record             
;
2017-10-17 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_chemical_name_mineral           ?561344-Al-L1-Cl_1barCO2_230K?
_cell_length_a                   21.4612(2)
_cell_length_b                   21.4612(2)
_cell_length_c                   10.73058(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4942.33(13)
_symmetry_space_group_name_H-M   I41/amd:2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, z '
'-x+1/2, -y, z+1/2 '
'-x+1/2, y, -z+1/2 '
'-y+1/4, -x+1/4, -z-1/4 '
'-y+1/4, x-1/4, z+1/4 '
'-y-1/4, -x+1/4, z-1/4 '
'-y-1/4, x-1/4, -z+1/4 '
'y+1/4, -x+1/4, z-1/4 '
'y+1/4, x-1/4, -z+1/4 '
'y-1/4, -x+1/4, -z-1/4 '
'y-1/4, x-1/4, z+1/4 '
'x, -y, -z '
'-x, -y, -z '
'x+1/2, -y, z+1/2 '
'x+1/2, y, -z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x+1/2, y+1/2, z+1/2 '
'-x, -y+1/2, z '
'-x, y+1/2, -z '
'-y-1/4, -x-1/4, -z+1/4 '
'-y-1/4, x+1/4, z-1/4 '
'-y+1/4, -x-1/4, z+1/4 '
'-y+1/4, x+1/4, -z-1/4 '
'y-1/4, -x-1/4, z+1/4 '
'y-1/4, x+1/4, -z-1/4 '
'y+1/4, -x-1/4, -z+1/4 '
'y+1/4, x+1/4, z-1/4 '
'x+1/2, -y+1/2, -z+1/2 '
'-x+1/2, -y+1/2, -z+1/2 '
'x, -y+1/2, z '
'x, 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
C5 C 32 0.44325(17) 0.5449(6) 0.7174(8) 1 2.85(12)
C1 C 32 0.44498(16) 0.5709(9) 0.5976(11) 1 2.85(12)
C6 C 32 0.3818(4) 0.5398(8) 0.7897(10) 1 2.85(12)
O3 O 32 0.3801(6) 0.5076(14) 0.8845(16) 1 0.15(7)
O2 O 32 0.3373(7) 0.5650(14) 0.730(2) 1 0.15(7)
H2 H 32 0.40776(16) 0.5797(10) 0.5569(12) 1 3.42(14)
C3 C 16 0.5 0.53256 0.77656 1 2.85(12)
N4 N 16 0.5 0.58475 0.53873 1 2.85(12)
H1 H 16 0.5 0.51477 0.85763 1 3.42(14)
Al1 Al 16 0.25 0.55999(15) 0.75 1 0.67(8)
O1 O 16 0.25526(16) 0.50526(16) 0.875 1 0.15(7)
H8 H 16 0.226(2) -0.024(2) 0.125 1 3.42(14)
C1_2 C 32 0.4182(5) 0.2572(7) 0.2437(10) 0.308(2) 11.3(7)
O1_2 O 32 0.4538(6) 0.2978(8) 0.2297(14) 0.308(2) 11.3(7)
O2_2 O 32 0.3826(6) 0.2166(8) 0.2577(14) 0.308(2) 11.3(7)
C1_1 C 32 0.3806(2) 0.7162(6) 0.4640(6) 0.443(3) 14.9(5)
O1_1 O 32 0.3579(4) 0.6669(6) 0.4548(11) 0.443(3) 14.9(5)
O2_1 O 32 0.4033(4) 0.7655(6) 0.4731(11) 0.443(3) 14.9(5)
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC13
_database_code_depnum_ccdc_archive 'CCDC 1580831'
_audit_update_record             
;
2017-10-17 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_chemical_name_mineral           'AlCl MOF activated (WISH)'
_cell_length_a                   21.48(6)
_cell_length_b                   21.48(6)
_cell_length_c                   10.90(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5030(30)
_symmetry_space_group_name_H-M   I41/amd:2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, z '
'-x+1/2, -y, z+1/2 '
'-x+1/2, y, -z+1/2 '
'-y+1/4, -x+1/4, -z-1/4 '
'-y+1/4, x-1/4, z+1/4 '
'-y-1/4, -x+1/4, z-1/4 '
'-y-1/4, x-1/4, -z+1/4 '
'y+1/4, -x+1/4, z-1/4 '
'y+1/4, x-1/4, -z+1/4 '
'y-1/4, -x+1/4, -z-1/4 '
'y-1/4, x-1/4, z+1/4 '
'x, -y, -z '
'-x, -y, -z '
'x+1/2, -y, z+1/2 '
'x+1/2, y, -z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x+1/2, y+1/2, z+1/2 '
'-x, -y+1/2, z '
'-x, y+1/2, -z '
'-y-1/4, -x-1/4, -z+1/4 '
'-y-1/4, x+1/4, z-1/4 '
'-y+1/4, -x-1/4, z+1/4 '
'-y+1/4, x+1/4, -z-1/4 '
'y-1/4, -x-1/4, z+1/4 '
'y-1/4, x+1/4, -z-1/4 '
'y+1/4, -x-1/4, -z+1/4 '
'y+1/4, x+1/4, z-1/4 '
'x+1/2, -y+1/2, -z+1/2 '
'-x+1/2, -y+1/2, -z+1/2 '
'x, -y+1/2, z '
'x, 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
Cl1 Cl 16 0.3406(2) 0.0906(2) 0.625 0.934(10) 3.7(3)
Al1 Al 16 0.3132(8) 0 0 1 3.4(5)
O1 O 16 0.2574(3) 0.0074(3) 0.125 1 2.51(11)
O2 O 32 0.3803(2) 0.0062(3) 0.1126(5) 1 2.51(11)
O3 O 32 0.3321(3) 0.0661(2) 0.2745(6) 1 2.51(11)
C1 C 32 0.4433(3) 0.0641(3) 0.3925(7) 1 2.51(11)
C5 C 32 0.4467(3) 0.0425(2) 0.2786(5) 1 2.51(11)
C6 C 32 0.3794(3) 0.0351(3) 0.2185(6) 1 2.51(11)
C2 C 16 0.5 0.1104(4) 0.5865(10) 1 2.51(11)
C3 C 16 0.5 0.0265(4) 0.2130(8) 1 2.51(11)
N4 N 16 0.5 0.0801(3) 0.4527(6) 1 2.51(11)
H1 H 16 0.5 0.0085(6) 0.1331(13) 1 2.51(11)
H2 H 32 0.4106(5) 0.0766(5) 0.4474(12) 1 2.51(11)
H5 H 32 0.4623(5) 0.0976(5) 0.6300(11) 1 2.51(11)
H7 H 16 0.5 0.1549(7) 0.5784(12) 1 2.51(11)
H8 H 16 0.2257(5) -0.0243(5) 0.125 1 2.51(11)
