# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_VESTA_phase_1
_database_code_depnum_ccdc_archive 'CCDC 1517392'
_audit_update_record             
;
2016-11-15 deposited with the CCDC.
2017-08-11 downloaded from the CCDC.
;


_pd_phase_name                   NOTT-300
_cell_length_a                   12.13385
_cell_length_b                   12.13386
_cell_length_c                   12.13385
_cell_angle_alpha                104.00902
_cell_angle_beta                 104.00919
_cell_angle_gamma                121.05415
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
O1 1.0 0.980485 0.225843 0.997223 Biso 1.000000 O
O2 1.0 0.228620 0.983262 0.002777 Biso 1.000000 O
O3 1.0 0.975843 0.478620 0.745358 Biso 1.000000 O
O4 1.0 0.733262 0.230485 0.254642 Biso 1.000000 O
O5 1.0 0.521380 0.024157 0.254642 Biso 1.000000 O
O6 1.0 0.769515 0.266738 0.745358 Biso 1.000000 O
O7 1.0 0.016738 0.771380 0.997222 Biso 1.000000 O
O8 1.0 0.774157 0.019515 0.002777 Biso 1.000000 O
O9 1.0 0.042361 0.361888 0.891164 Biso 1.000000 O
O10 1.0 0.470724 0.151197 0.108836 Biso 1.000000 O
O11 1.0 0.111887 0.720723 0.819526 Biso 1.000000 O
O12 1.0 0.901198 0.292361 0.180474 Biso 1.000000 O
O13 1.0 0.279276 0.888112 0.180474 Biso 1.000000 O
O14 1.0 0.707639 0.098803 0.819526 Biso 1.000000 O
O15 1.0 0.848803 0.529277 0.891164 Biso 1.000000 O
O16 1.0 0.638113 0.957639 0.108836 Biso 1.000000 O
O17 1.0 0.875000 0.372795 0.997795 Biso 1.000000 O
O18 1.0 0.375000 0.877205 0.002205 Biso 1.000000 O
O19 1.0 0.122795 0.625000 0.997795 Biso 1.000000 O
O20 1.0 0.627205 0.125000 0.002205 Biso 1.000000 O
C1 1.0 0.060632 0.294749 0.951021 Biso 1.000000 C
C2 1.0 0.343728 0.109611 0.048979 Biso 1.000000 C
C3 1.0 0.044749 0.593728 0.734116 Biso 1.000000 C
C4 1.0 0.859612 0.310632 0.265884 Biso 1.000000 C
C5 1.0 0.406272 0.955251 0.265883 Biso 1.000000 C
C6 1.0 0.689368 0.140389 0.734116 Biso 1.000000 C
C7 1.0 0.890388 0.656272 0.951021 Biso 1.000000 C
C8 1.0 0.705251 0.939368 0.048979 Biso 1.000000 C
C9 1.0 0.191702 0.302649 0.972550 Biso 1.000000 C
C10 1.0 0.330099 0.219151 0.027450 Biso 1.000000 C
C11 1.0 0.052649 0.580099 0.610948 Biso 1.000000 C
C12 1.0 0.969151 0.441702 0.389053 Biso 1.000000 C
C13 1.0 0.419901 0.947351 0.389052 Biso 1.000000 C
C14 1.0 0.558299 0.030849 0.610948 Biso 1.000000 C
C15 1.0 0.780849 0.669901 0.972550 Biso 1.000000 C
C16 1.0 0.697351 0.808298 0.027450 Biso 1.000000 C
C17 1.0 0.307701 0.417114 0.968892 Biso 1.000000 C
C18 1.0 0.448221 0.338808 0.031108 Biso 1.000000 C
C19 1.0 0.167113 0.698221 0.609413 Biso 1.000000 C
C20 1.0 0.088809 0.557701 0.390587 Biso 1.000000 C
C21 1.0 0.301779 0.832886 0.390587 Biso 1.000000 C
C22 1.0 0.442299 0.911192 0.609413 Biso 1.000000 C
C23 1.0 0.661192 0.551779 0.968892 Biso 1.000000 C
C24 1.0 0.582886 0.692299 0.031108 Biso 1.000000 C
C25 1.0 0.201584 0.201584 0.000000 Biso 1.000000 C
C26 1.0 0.951584 0.451584 0.500000 Biso 1.000000 C
C27 1.0 0.548416 0.048416 0.500000 Biso 1.000000 C
C28 1.0 0.798416 0.798416 1.000000 Biso 1.000000 C
C29 1.0 0.438197 0.438197 1.000000 Biso 1.000000 C
C30 1.0 0.188197 0.688197 0.500000 Biso 1.000000 C
C31 1.0 0.311803 0.811803 0.500000 Biso 1.000000 C
C32 1.0 0.561803 0.561803 1.000000 Biso 1.000000 C
H1 1.0 0.293853 0.489544 0.940700 Biso 1.000000 H
H2 1.0 0.548844 0.353153 0.059300 Biso 1.000000 H
H3 1.0 0.239544 0.798844 0.695691 Biso 1.000000 H
H4 1.0 0.103153 0.543853 0.304309 Biso 1.000000 H
H5 1.0 0.201156 0.760456 0.304309 Biso 1.000000 H
H6 1.0 0.456148 0.896847 0.695692 Biso 1.000000 H
H7 1.0 0.646847 0.451156 0.940700 Biso 1.000000 H
H8 1.0 0.510456 0.706147 0.059300 Biso 1.000000 H
H9 1.0 0.875000 0.437609 0.062609 Biso 1.000000 H
H10 1.0 0.375000 0.812391 0.937391 Biso 1.000000 H
H11 1.0 0.187609 0.625000 0.062609 Biso 1.000000 H
H12 1.0 0.562391 0.125000 0.937391 Biso 1.000000 H
H13 1.0 0.110399 0.110400 1.000000 Biso 1.000000 H
H14 1.0 0.860400 0.360400 0.500000 Biso 1.000000 H
H15 1.0 0.639600 0.139600 0.500000 Biso 1.000000 H
H16 1.0 0.889601 0.889600 0.000000 Biso 1.000000 H
Al1 1.0 0.808387 0.191613 1.000000 Biso 1.000000 Al
Al2 1.0 0.191613 0.808387 -0.000000 Biso 1.000000 Al
Al3 1.0 0.941613 0.441613 0.883226 Biso 1.000000 Al
Al4 1.0 0.558387 0.058387 0.116774 Biso 1.000000 Al
####################################################################### 
# 
# 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_NOTT-300_4CO2
_database_code_depnum_ccdc_archive 'CCDC 1517391'
_audit_update_record             
;
2016-11-15 deposited with the CCDC.
2017-08-11 downloaded from the CCDC.
;
_audit_creation_date             2015-05-18
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   I4122
_symmetry_Int_Tables_number      98
_symmetry_cell_setting           tetragonal
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y+1/2,z+1/2
-y,x+1/2,z+1/4
y+1/2,-x,z+3/4
-x+1/2,y,-z+3/4
x,-y+1/2,-z+1/4
y+1/2,x+1/2,-z+1/2
-y,-x,-z
x+1/2,y+1/2,z+1/2
-x,-y,z
-y+1/2,x,z+3/4
y,-x+1/2,z+1/4
-x,y+1/2,-z+1/4
x+1/2,-y,-z+3/4
y,x,-z
-y+1/2,-x+1/2,-z+1/2
_cell_length_a                   14.9392
_cell_length_b                   14.9392
_cell_length_c                   11.9401
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
O1 O 0.87593 0.12129 -0.10455 0.01267 Uiso 1.00
O9 O 0.28582 0.60534 0.24346 0.01267 Uiso 1.00
C1 C 0.35845 0.59257 0.29782 0.01267 Uiso 1.00
C9 C 0.43080 0.54175 0.23910 0.01267 Uiso 1.00
C17 C 0.42974 0.53915 0.12204 0.01267 Uiso 1.00
H1 H 0.37251 0.56819 0.07865 0.01267 Uiso 1.00
O17 O 0.75000 0.24779 -0.12500 0.01267 Uiso 1.00
O21 O 0.25000 -0.02090 0.37500 0.01267 Uiso 1.00
O25 O 0.25000 0.13654 0.37500 0.01267 Uiso 1.00
C25 C 0.25000 0.05797 0.37500 0.01267 Uiso 1.00
H9 H 0.25000 -0.18739 0.37500 0.01267 Uiso 1.00
C29 C -0.00000 0.00000 0.79842 0.01267 Uiso 1.00
C33 C 0.00000 -0.00000 0.56180 0.01267 Uiso 1.00
H13 H -0.00000 0.00000 0.88960 0.01267 Uiso 1.00
Al1 Al 0.30839 -0.30839 0.50000 0.01267 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
O1 C1 1.269 9_544 S
O1 Al1 1.918 9_554 S
O9 C1 1.279 . S
O9 Al1 1.910 4_564 S
C1 O1 1.269 9_455 S
C1 C9 1.495 . S
C9 C17 1.398 . S
C9 C29 1.400 2_554 S
C17 C33 1.400 2_554 S
C17 H1 1.090 . S
O17 H9 0.968 9_554 S
O17 Al1 1.922 9_554 S
O17 Al1 1.922 12_654 S
O21 C25 1.178 . S
O25 C25 1.174 . S
H9 O17 0.968 9_445 S
C29 C9 1.400 2 S
C29 C9 1.400 9_445 S
C29 H13 1.089 . S
C33 C17 1.400 2 S
C33 C17 1.400 9_445 S
C33 C33 1.476 8_556 S
Al1 O9 1.910 5_545 S
Al1 O9 1.910 3_645 S
Al1 O17 1.922 11_545 S
Al1 O17 1.922 9_445 S
Al1 O1 1.918 16 S
Al1 O1 1.918 9_445 S
####################################################################### 
# 
# 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_VESTA_phase_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1517389'
_audit_update_record             
;
2016-11-15 deposited with the CCDC.
2017-08-11 downloaded from the CCDC.
;


_pd_phase_name                   InOF-1+CO2
_cell_length_a                   12.80920
_cell_length_b                   12.80910
_cell_length_c                   12.80704
_cell_angle_alpha                101.85695
_cell_angle_beta                 105.68527
_cell_angle_gamma                121.61320
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
O1 1.0 0.001618 0.226502 0.993683 Biso 1.000000 O
O2 1.0 0.232524 0.007695 0.005988 Biso 1.000000 O
O3 1.0 0.970848 0.483662 0.723182 Biso 1.000000 O
O4 1.0 0.760346 0.246510 0.276449 Biso 1.000000 O
O5 1.0 0.517480 0.023441 0.275109 Biso 1.000000 O
O6 1.0 0.748389 0.242027 0.724809 Biso 1.000000 O
O7 1.0 0.989683 0.766261 0.986423 Biso 1.000000 O
O8 1.0 0.779210 0.002469 0.012804 Biso 1.000000 O
O9 1.0 0.052706 0.356776 0.889528 Biso 1.000000 O
O10 1.0 0.466872 0.162721 0.110430 Biso 1.000000 O
O11 1.0 0.101559 0.713931 0.795610 Biso 1.000000 O
O12 1.0 0.917992 0.306945 0.203627 Biso 1.000000 O
O13 1.0 0.283135 0.893606 0.195805 Biso 1.000000 O
O14 1.0 0.697298 0.086787 0.803991 Biso 1.000000 O
O15 1.0 0.832055 0.535827 0.888750 Biso 1.000000 O
O16 1.0 0.647943 0.943689 0.111859 Biso 1.000000 O
O17 1.0 0.874316 0.375248 0.000154 Biso 1.000000 O
O18 1.0 0.374867 0.873309 0.998495 Biso 1.000000 O
O19 1.0 0.124248 0.625144 0.001417 Biso 1.000000 O
O20 1.0 0.625490 0.126687 0.000631 Biso 1.000000 O
C1 1.0 0.075238 0.296279 0.948849 Biso 1.000000 C
C2 1.0 0.347275 0.126180 0.051108 Biso 1.000000 C
C3 1.0 0.041900 0.596658 0.716603 Biso 1.000000 C
C4 1.0 0.879398 0.325315 0.282765 Biso 1.000000 C
C5 1.0 0.402750 0.953846 0.278852 Biso 1.000000 C
C6 1.0 0.674732 0.123548 0.721007 Biso 1.000000 C
C7 1.0 0.870564 0.653472 0.945876 Biso 1.000000 C
C8 1.0 0.707701 0.924494 0.054253 Biso 1.000000 C
C9 1.0 0.204008 0.309535 0.972146 Biso 1.000000 C
C10 1.0 0.337360 0.231784 0.027905 Biso 1.000000 C
C11 1.0 0.056719 0.586637 0.602770 Biso 1.000000 C
C12 1.0 0.982628 0.454408 0.396249 Biso 1.000000 C
C13 1.0 0.412630 0.940535 0.394360 Biso 1.000000 C
C14 1.0 0.545905 0.018102 0.605488 Biso 1.000000 C
C15 1.0 0.767150 0.663578 0.971502 Biso 1.000000 C
C16 1.0 0.692529 0.795665 0.028967 Biso 1.000000 C
C17 1.0 0.315133 0.419507 0.969077 Biso 1.000000 C
C18 1.0 0.450509 0.346008 0.031151 Biso 1.000000 C
C19 1.0 0.166712 0.699373 0.601251 Biso 1.000000 C
C20 1.0 0.096705 0.566028 0.397755 Biso 1.000000 C
C21 1.0 0.299430 0.830698 0.395423 Biso 1.000000 C
C22 1.0 0.434681 0.903990 0.604364 Biso 1.000000 C
C23 1.0 0.653099 0.550986 0.969060 Biso 1.000000 C
C24 1.0 0.582397 0.684084 0.031486 Biso 1.000000 C
C25 1.0 0.214327 0.214321 0.999996 Biso 1.000000 C
C26 1.0 0.963567 0.464273 0.499560 Biso 1.000000 C
C27 1.0 0.535654 0.035623 0.499957 Biso 1.000000 C
C28 1.0 0.786027 0.785830 0.000212 Biso 1.000000 C
C29 1.0 0.440811 0.440720 0.000134 Biso 1.000000 C
C30 1.0 0.189681 0.690571 0.499598 Biso 1.000000 C
C31 1.0 0.308988 0.809435 0.499847 Biso 1.000000 C
C32 1.0 0.559863 0.559672 0.000248 Biso 1.000000 C
H1 1.0 0.301747 0.488549 0.941624 Biso 1.000000 H
H2 1.0 0.547100 0.360306 0.059007 Biso 1.000000 H
H3 1.0 0.234905 0.794668 0.681368 Biso 1.000000 H
H4 1.0 0.112579 0.553943 0.317980 Biso 1.000000 H
H5 1.0 0.202856 0.761969 0.313098 Biso 1.000000 H
H6 1.0 0.448021 0.890000 0.686836 Biso 1.000000 H
H7 1.0 0.637523 0.455481 0.941485 Biso 1.000000 H
H8 1.0 0.514261 0.696027 0.058693 Biso 1.000000 H
H9 1.0 0.875854 0.435968 0.061043 Biso 1.000000 H
H10 1.0 0.374693 0.813353 0.937957 Biso 1.000000 H
H11 1.0 0.188665 0.624902 0.061982 Biso 1.000000 H
H12 1.0 0.561464 0.123620 0.936332 Biso 1.000000 H
H13 1.0 0.127218 0.127243 -0.000007 Biso 1.000000 H
H14 1.0 0.876689 0.377018 0.499633 Biso 1.000000 H
H15 1.0 0.622801 0.122716 0.500009 Biso 1.000000 H
H16 1.0 0.873087 0.872906 0.000148 Biso 1.000000 H
In1 1.0 0.817653 0.186796 0.003925 Biso 1.000000 In
In2 1.0 0.183362 0.813810 0.995779 Biso 1.000000 In
In3 1.0 0.932292 0.436291 0.869073 Biso 1.000000 In
In4 1.0 0.566444 0.062277 0.130284 Biso 1.000000 In
O1 1.0 0.366060 0.665310 0.782340 Biso 1.000000 O
O2 1.0 0.366060 0.521830 0.638860 Biso 1.000000 O
C1 1.0 0.366060 0.593530 0.710560 Biso 1.000000 C
####################################################################### 
# 
# 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_VESTA_phase_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1517388'
_audit_update_record             
;
2016-11-15 deposited with the CCDC.
2017-08-11 downloaded from the CCDC.
;


_pd_phase_name                   Re_InOF-1
_cell_length_a                   12.76990
_cell_length_b                   12.77034
_cell_length_c                   12.76990
_cell_angle_alpha                103.92410
_cell_angle_beta                 103.92222
_cell_angle_gamma                121.24738
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
O1 1.0 0.999811 0.224102 0.990169 Biso 1.000000 O
O2 1.0 0.233934 0.009661 0.009856 Biso 1.000000 O
O3 1.0 0.974110 0.483904 0.724276 Biso 1.000000 O
O4 1.0 0.759674 0.249783 0.275711 Biso 1.000000 O
O5 1.0 0.516067 0.025898 0.275709 Biso 1.000000 O
O6 1.0 0.750195 0.240339 0.724274 Biso 1.000000 O
O7 1.0 0.990372 0.766096 0.990206 Biso 1.000000 O
O8 1.0 0.775928 0.000217 0.009891 Biso 1.000000 O
O9 1.0 0.053564 0.353882 0.887599 Biso 1.000000 O
O10 1.0 0.466281 0.165979 0.112430 Biso 1.000000 O
O11 1.0 0.103760 0.716236 0.800284 Biso 1.000000 O
O12 1.0 0.915991 0.303636 0.199664 Biso 1.000000 O
O13 1.0 0.283718 0.896118 0.199682 Biso 1.000000 O
O14 1.0 0.696451 0.084021 0.800302 Biso 1.000000 O
O15 1.0 0.834048 0.533764 0.887523 Biso 1.000000 O
O16 1.0 0.646028 0.946364 0.112355 Biso 1.000000 O
O17 1.0 0.874673 0.375947 0.000901 Biso 1.000000 O
O18 1.0 0.374954 0.874053 0.998725 Biso 1.000000 O
O19 1.0 0.126095 0.625000 0.001095 Biso 1.000000 O
O20 1.0 0.623921 0.125000 0.998921 Biso 1.000000 O
C1 1.0 0.075209 0.294455 0.946886 Biso 1.000000 C
C2 1.0 0.347567 0.128332 0.053132 Biso 1.000000 C
C3 1.0 0.044412 0.597546 0.719230 Biso 1.000000 C
C4 1.0 0.878339 0.325227 0.280748 Biso 1.000000 C
C5 1.0 0.402431 0.955545 0.280753 Biso 1.000000 C
C6 1.0 0.674800 0.121668 0.719235 Biso 1.000000 C
C7 1.0 0.871684 0.652454 0.946866 Biso 1.000000 C
C8 1.0 0.705521 0.924773 0.053112 Biso 1.000000 C
C9 1.0 0.204527 0.309321 0.971628 Biso 1.000000 C
C10 1.0 0.337695 0.232904 0.028380 Biso 1.000000 C
C11 1.0 0.059301 0.587690 0.604788 Biso 1.000000 C
C12 1.0 0.982901 0.454537 0.395201 Biso 1.000000 C
C13 1.0 0.412307 0.940679 0.395206 Biso 1.000000 C
C14 1.0 0.545476 0.017096 0.604791 Biso 1.000000 C
C15 1.0 0.767098 0.662310 0.971611 Biso 1.000000 C
C16 1.0 0.690664 0.795463 0.028364 Biso 1.000000 C
C17 1.0 0.315480 0.419133 0.968806 Biso 1.000000 C
C18 1.0 0.450331 0.346667 0.031191 Biso 1.000000 C
C19 1.0 0.169126 0.700329 0.603665 Biso 1.000000 C
C20 1.0 0.096677 0.565494 0.396347 Biso 1.000000 C
C21 1.0 0.299673 0.830867 0.396347 Biso 1.000000 C
C22 1.0 0.434524 0.903333 0.603664 Biso 1.000000 C
C23 1.0 0.653336 0.549671 0.968797 Biso 1.000000 C
C24 1.0 0.580853 0.684506 0.031183 Biso 1.000000 C
C25 1.0 0.214988 0.214992 0.000006 Biso 1.000000 C
C26 1.0 0.964977 0.464989 0.499992 Biso 1.000000 C
C27 1.0 0.535014 0.035008 0.499996 Biso 1.000000 C
C28 1.0 0.785003 0.785011 0.999988 Biso 1.000000 C
C29 1.0 0.440691 0.440683 0.999996 Biso 1.000000 C
C30 1.0 0.190689 0.690697 0.500008 Biso 1.000000 C
C31 1.0 0.309313 0.809317 0.500008 Biso 1.000000 C
C32 1.0 0.559311 0.559303 0.999992 Biso 1.000000 C
H1 1.0 0.302274 0.487483 0.941033 Biso 1.000000 H
H2 1.0 0.546453 0.361228 0.058954 Biso 1.000000 H
H3 1.0 0.237481 0.796441 0.685230 Biso 1.000000 H
H4 1.0 0.111259 0.552298 0.314796 Biso 1.000000 H
H5 1.0 0.203550 0.762517 0.314791 Biso 1.000000 H
H6 1.0 0.447726 0.888772 0.685225 Biso 1.000000 H
H7 1.0 0.638789 0.453559 0.941039 Biso 1.000000 H
H8 1.0 0.512498 0.697702 0.058961 Biso 1.000000 H
H9 1.0 0.875476 0.437900 0.062959 Biso 1.000000 H
H10 1.0 0.375059 0.812100 0.937577 Biso 1.000000 H
H11 1.0 0.187701 0.625000 0.062701 Biso 1.000000 H
H12 1.0 0.562316 0.125000 0.937316 Biso 1.000000 H
H13 1.0 0.128128 0.128135 0.000009 Biso 1.000000 H
H14 1.0 0.878116 0.378126 0.499989 Biso 1.000000 H
H15 1.0 0.621874 0.121865 0.499993 Biso 1.000000 H
H16 1.0 0.871863 0.871874 0.999991 Biso 1.000000 H
In1 1.0 0.815339 0.184646 0.999985 Biso 1.000000 In
In2 1.0 0.184635 0.815351 0.999985 Biso 1.000000 In
In3 1.0 0.934635 0.434649 0.869284 Biso 1.000000 In
In4 1.0 0.565339 0.065354 0.130693 Biso 1.000000 In
####################################################################### 
# 
# 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_InOF-1_4CO2
_database_code_depnum_ccdc_archive 'CCDC 1517390'
_audit_update_record             
;
2016-11-15 deposited with the CCDC.
2017-08-11 downloaded from the CCDC.
;
_audit_creation_date             2015-05-18
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   I4122
_symmetry_Int_Tables_number      98
_symmetry_cell_setting           tetragonal
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y+1/2,z+1/2
-y,x+1/2,z+1/4
y+1/2,-x,z+3/4
-x+1/2,y,-z+3/4
x,-y+1/2,-z+1/4
y+1/2,x+1/2,-z+1/2
-y,-x,-z
x+1/2,y+1/2,z+1/2
-x,-y,z
-y+1/2,x,z+3/4
y,-x+1/2,z+1/4
-x,y+1/2,-z+1/4
x+1/2,-y,-z+3/4
y,x,-z
-y+1/2,-x+1/2,-z+1/2
_cell_length_a                   15.7375
_cell_length_b                   15.7375
_cell_length_c                   12.5286
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
O1 O -0.10722 -0.61706 0.13313 0.01267 Uiso 1.00
O9 O -0.09395 -0.70636 -0.00992 0.01267 Uiso 1.00
C1 C -0.08305 -0.63618 0.03862 0.01267 Uiso 1.00
C9 C -0.03821 -0.56658 -0.02111 0.01267 Uiso 1.00
C17 C -0.53623 -0.06742 0.36710 0.01267 Uiso 1.00
H1 H -0.56313 -0.12209 0.32564 0.01267 Uiso 1.00
O17 O 0.24891 -0.25000 0.62500 0.01267 Uiso 1.00
H9 H 0.18731 -0.25000 0.62500 0.01267 Uiso 1.00
O21 O -0.53927 -0.25000 0.12500 0.01267 Uiso 1.00
O25 O -0.38982 -0.25000 0.12500 0.01267 Uiso 1.00
C25 C -0.46438 -0.25000 0.12500 0.01267 Uiso 1.00
C29 C 0.00000 -0.50000 0.03501 0.01267 Uiso 1.00
H13 H 0.00000 -0.50000 0.12187 0.01267 Uiso 1.00
C33 C -0.50000 0.00000 0.30931 0.01267 Uiso 1.00
In1 In -0.18465 -0.68465 0.25000 0.01267 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
O1 C1 1.280 . S
O1 In1 2.182 . S
O9 C1 1.272 . S
O9 In1 2.235 4_544 S
C1 C9 1.503 . S
C9 C17 1.401 9_544 S
C9 C29 1.398 . S
C17 C9 1.401 9_455 S
C17 C33 1.405 . S
C17 H1 1.090 . S
O17 H9 0.969 . S
O17 In1 2.146 9 S
O17 In1 2.146 12_645 S
O21 C25 1.179 . S
O25 C25 1.173 . S
C29 C9 1.398 10_545 S
C29 H13 1.088 . S
C33 C17 1.405 10_455 S
C33 C33 1.486 7_455 S
In1 O17 2.146 11_444 S
In1 O17 2.146 9_444 S
In1 O1 2.182 7_545 S
In1 O9 2.235 3_445 S
In1 O9 2.235 6_535 S
####################################################################### 
# 
# 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_VESTA_phase_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1517393'
_audit_update_record             
;
2016-11-15 deposited with the CCDC.
2017-08-11 downloaded from the CCDC.
;


_pd_phase_name                   NOTT-300+CO2
_cell_length_a                   12.13664
_cell_length_b                   12.13770
_cell_length_c                   12.13880
_cell_angle_alpha                103.10178
_cell_angle_beta                 104.85181
_cell_angle_gamma                121.13032
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
O1 1.0 0.982640 0.227637 0.999382 Biso 1.000000 O
O2 1.0 0.227914 0.981021 0.997562 Biso 1.000000 O
O3 1.0 0.972539 0.478981 0.744030 Biso 1.000000 O
O4 1.0 0.734008 0.227928 0.254303 Biso 1.000000 O
O5 1.0 0.523035 0.020160 0.253999 Biso 1.000000 O
O6 1.0 0.768155 0.267026 0.745804 Biso 1.000000 O
O7 1.0 0.016953 0.770452 0.994380 Biso 1.000000 O
O8 1.0 0.778390 0.021559 0.007279 Biso 1.000000 O
O9 1.0 0.044138 0.364716 0.893230 Biso 1.000000 O
O10 1.0 0.470779 0.147914 0.108431 Biso 1.000000 O
O11 1.0 0.109662 0.720277 0.816671 Biso 1.000000 O
O12 1.0 0.903303 0.293453 0.182386 Biso 1.000000 O
O13 1.0 0.280168 0.888171 0.177921 Biso 1.000000 O
O14 1.0 0.706876 0.099153 0.821111 Biso 1.000000 O
O15 1.0 0.847513 0.529293 0.890939 Biso 1.000000 O
O16 1.0 0.642246 0.958037 0.112379 Biso 1.000000 O
O17 1.0 0.875019 0.372133 0.997534 Biso 1.000000 O
O18 1.0 0.375603 0.875039 0.000888 Biso 1.000000 O
O19 1.0 0.122330 0.624885 0.997476 Biso 1.000000 O
O20 1.0 0.628164 0.124383 0.002949 Biso 1.000000 O
C1 1.0 0.062799 0.297229 0.953526 Biso 1.000000 C
C2 1.0 0.343837 0.107458 0.047150 Biso 1.000000 C
C3 1.0 0.041297 0.593761 0.731913 Biso 1.000000 C
C4 1.0 0.860519 0.310136 0.266394 Biso 1.000000 C
C5 1.0 0.407050 0.953752 0.264424 Biso 1.000000 C
C6 1.0 0.688113 0.140934 0.735106 Biso 1.000000 C
C7 1.0 0.890464 0.656134 0.950434 Biso 1.000000 C
C8 1.0 0.710248 0.941258 0.054007 Biso 1.000000 C
C9 1.0 0.194326 0.305167 0.975723 Biso 1.000000 C
C10 1.0 0.331331 0.218751 0.028154 Biso 1.000000 C
C11 1.0 0.048115 0.580356 0.608583 Biso 1.000000 C
C12 1.0 0.968280 0.441852 0.388776 Biso 1.000000 C
C13 1.0 0.419548 0.947141 0.388161 Biso 1.000000 C
C14 1.0 0.556629 0.031694 0.611515 Biso 1.000000 C
C15 1.0 0.782998 0.670966 0.974862 Biso 1.000000 C
C16 1.0 0.703638 0.811251 0.034168 Biso 1.000000 C
C17 1.0 0.311807 0.421035 0.974574 Biso 1.000000 C
C18 1.0 0.450781 0.339367 0.034131 Biso 1.000000 C
C19 1.0 0.161412 0.699332 0.606607 Biso 1.000000 C
C20 1.0 0.087519 0.558716 0.390534 Biso 1.000000 C
C21 1.0 0.300231 0.833429 0.389251 Biso 1.000000 C
C22 1.0 0.439256 0.912966 0.609883 Biso 1.000000 C
C23 1.0 0.663685 0.553507 0.972424 Biso 1.000000 C
C24 1.0 0.590276 0.695986 0.039823 Biso 1.000000 C
C25 1.0 0.202871 0.202062 0.000764 Biso 1.000000 C
C26 1.0 0.949247 0.451387 0.498696 Biso 1.000000 C
C27 1.0 0.547988 0.048291 0.499912 Biso 1.000000 C
C28 1.0 0.802287 0.800068 0.003765 Biso 1.000000 C
C29 1.0 0.442208 0.440967 0.005550 Biso 1.000000 C
C30 1.0 0.184525 0.689632 0.498725 Biso 1.000000 C
C31 1.0 0.308920 0.813374 0.499408 Biso 1.000000 C
C32 1.0 0.566843 0.564825 0.006579 Biso 1.000000 C
H1 1.0 0.299277 0.495382 0.948143 Biso 1.000000 H
H2 1.0 0.551136 0.352446 0.061764 Biso 1.000000 H
H3 1.0 0.232307 0.799906 0.691903 Biso 1.000000 H
H4 1.0 0.103665 0.545230 0.305617 Biso 1.000000 H
H5 1.0 0.199945 0.760582 0.301932 Biso 1.000000 H
H6 1.0 0.451842 0.899225 0.696823 Biso 1.000000 H
H7 1.0 0.647290 0.452323 0.942450 Biso 1.000000 H
H8 1.0 0.519399 0.710451 0.069503 Biso 1.000000 H
H9 1.0 0.876174 0.436712 0.062380 Biso 1.000000 H
H10 1.0 0.375431 0.811793 0.935475 Biso 1.000000 H
H11 1.0 0.191970 0.621905 0.054488 Biso 1.000000 H
H12 1.0 0.559561 0.115207 0.932188 Biso 1.000000 H
H13 1.0 0.110596 0.109864 0.998799 Biso 1.000000 H
H14 1.0 0.858744 0.359366 0.498696 Biso 1.000000 H
H15 1.0 0.640154 0.138714 0.499987 Biso 1.000000 H
H16 1.0 0.892743 0.890509 0.002141 Biso 1.000000 H
Al1 1.0 0.809967 0.192245 0.001972 Biso 1.000000 Al
Al2 1.0 0.191903 0.807346 0.997223 Biso 1.000000 Al
Al3 1.0 0.940701 0.442143 0.883109 Biso 1.000000 Al
Al4 1.0 0.559125 0.055520 0.116382 Biso 1.000000 Al
O1 1.0 0.386920 0.665700 0.783230 Biso 1.000000 O
O2 1.0 0.397950 0.519480 0.630040 Biso 1.000000 O
C1 1.0 0.391170 0.591970 0.705980 Biso 1.000000 C
