# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_CPO-27-Co_CO2_LT
_database_code_depnum_ccdc_archive 'CCDC 1512006'
loop_
_audit_author_name
_audit_author_address
'Breogan Pato-Doldan'
;University of Bergen
Norway
;
_audit_update_record             
;
2020-04-27 deposited with the CCDC.	2020-06-10 downloaded from the CCDC.
;
_chemical_name_mineral           LT-CPO-27-Co
_cell_length_a                   51.8516(18)
_cell_length_b                   51.8516(18)
_cell_length_c                   6.8749(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     16007.5(12)
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R-3:H
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+y, -x, z '
'-y, x-y, z '
'y, -x+y, -z '
'x-y, x, -z '
'-x, -y, -z '
'x-1/3, y+1/3, z+1/3 '
'-x+y-1/3, -x+1/3, z+1/3 '
'-y-1/3, x-y+1/3, z+1/3 '
'y-1/3, -x+y+1/3, -z+1/3 '
'x-y-1/3, x+1/3, -z+1/3 '
'-x-1/3, -y+1/3, -z+1/3 '
'x+1/3, y-1/3, z-1/3 '
'-x+y+1/3, -x-1/3, z-1/3 '
'-y+1/3, x-y-1/3, z-1/3 '
'y+1/3, -x+y-1/3, -z-1/3 '
'x-y+1/3, x-1/3, -z-1/3 '
'-x+1/3, -y-1/3, -z-1/3 '
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
Co1D Co 18 0.8151(3) 0.8478(3) 0.022(3) 1 0.10(13)
Co1C Co 18 0.8537(3) 0.8535(3) 0.686(3) 1 0.10(13)
Co1B Co 18 0.5215(3) 0.6720(3) 0.026(3) 1 0.10(13)
Co1A Co 18 0.6568(3) 0.9748(3) 0.0166(19) 1 0.10(13)
C1 C 18 0.8442(8) 0.9715(7) 0.922(5) 1 0.3(9)
C11 C 18 0.8199(8) 0.8738(7) 0.412(5) 1 0.3(9)
C2 C 18 0.8378(5) 0.9460(5) 0.789(5) 1 2.1(13)
C12 C 18 0.8262(5) 0.8992(5) 0.544(5) 1 2.1(13)
C3 C 18 0.8349(6) 0.8991(5) 0.734(5) 1 3.0(11)
C13 C 18 0.8291(6) 0.9461(5) 0.600(5) 1 3.0(11)
C4 C 18 0.8407(6) 0.9225(6) 0.856(4) 1 0.3(10)
C14 C 18 0.8233(6) 0.9227(6) 0.477(4) 1 0.3(10)
O1 O 18 0.8515(10) 0.9710(9) 1.098(6) 1 0.3(6)
O11 O 18 0.8127(10) 0.8743(9) 0.236(5) 1 0.3(6)
O2 O 18 0.8422(8) 0.9934(6) 0.859(6) 1 2.6(6)
O12 O 18 0.8217(8) 0.8518(6) 0.475(6) 1 2.6(6)
O3 O 18 0.8378(8) 0.8756(6) 0.801(5) 1 0.3(6)
O13 O 18 0.8262(8) 0.9695(6) 0.533(5) 1 0.3(6)
C1A C 18 0.6995(7) 0.7140(6) 0.284(5) 1 0.3(9)
C11A C 18 0.7928(7) 0.7909(6) -0.244(5) 1 0.3(9)
C2A C 18 0.7238(5) 0.7340(5) 0.147(4) 1 2.1(13)
C12A C 18 0.7685(5) 0.7709(5) -0.106(4) 1 2.1(13)
C3A C 18 0.7675(5) 0.7806(5) 0.079(4) 1 3.0(11)
C13A C 18 0.7247(5) 0.7243(5) -0.039(4) 1 3.0(11)
C4A C 18 0.7451(6) 0.7622(5) 0.205(4) 1 0.3(10)
C14A C 18 0.7471(6) 0.7427(5) -0.165(4) 1 0.3(10)
O1A O 18 0.6995(10) 0.7223(7) 0.458(5) 1 0.3(6)
O11A O 18 0.7926(10) 0.7826(7) -0.418(5) 1 0.3(6)
O2A O 18 0.6788(7) 0.6888(6) 0.227(6) 1 2.6(6)
O12A O 18 0.8135(7) 0.8160(6) -0.186(6) 1 2.6(6)
O3A O 18 0.7889(7) 0.8087(5) 0.138(5) 1 0.3(6)
O13A O 18 0.7035(7) 0.6963(5) -0.097(5) 1 0.3(6)
O16D O 18 0.9218(18) 0.7700(17) 0.114(10) 1 0.3243
C17D C 18 0.8964(12) 0.7539(12) 0.162(7) 1 9(5)
O18D O 18 0.8710(18) 0.7379(17) 0.210(10) 1 6(3)
O16A O 18 0.001(3) 0.896(3) 0.438(13) 1 0.3
C17A C 18 0.023(2) 0.919(2) 0.406(10) 1 9(300)
O18A O 18 0.046(3) 0.942(3) 0.374(13) 1 20(6)
O16B O 18 0.3982(12) 0.9950(11) 0.475(8) 1 0.3
C17B C 18 0.4165 0.98898 0.53047 1 9(300)
O18B O 18 0.4348(12) 0.9829(11) 0.586(8) 1 20(6)
O16C O 18 0.048(2) 0.817(2) 0.782(13) 1 0.3
C17C C 18 0.0658(17) 0.8089(14) 0.785(10) 1 9(4)
O18C O 18 0.084(2) 0.801(2) 0.788(13) 1 20(7)
O19D O 18 0.8303(19) 0.585(2) 0.738(15) 1 6(3)
C20D C 18 0.8192(12) 0.5696(12) 0.598(9) 1 17(12)
O21D O 18 0.8081(19) 0.554(2) 0.459(15) 1 9(3)
O19A O 18 0.331(3) 0.575(3) 0.540(17) 1 10(4)
C20A C 18 0.3140(18) 0.5732(13) 0.668(12) 1 10(6)
O21A O 18 0.297(3) 0.571(3) 0.796(17) 1 10(4)
O19B O 18 0.085(2) 0.758(2) 0.270(14) 1 6(3)
C20B C 18 0.0653(13) 0.7521(10) 0.381(9) 1 10(7)
O21B O 18 0.045(2) 0.746(2) 0.493(14) 1 10(4)
O19C O 18 0.258(3) 0.411(3) 0.220(17) 1 17(7)
C20C C 18 0.237(2) 0.4045(15) 0.326(12) 1 17(9)
O21C O 18 0.216(3) 0.397(3) 0.431(17) 1 17(5)
O22A O 18 0.036(8) 0.022(9) 0.85(5) 0.33(3) 14(11)
C23A C 18 0.025(4) -0.000(7) 0.75(4) 0.33(3) 14(11)
O24A O 18 0.014(8) -0.022(9) 0.65(5) 0.33(3) 14(11)
O32B O 18 0.4667(19) 0.484(3) 1.03(2) 1.00(4) 15(4)
C33B C 18 0.4723(13) 0.4882(16) 0.859(17) 1.00(4) 15(4)
O34B O 18 0.4778(19) 0.492(3) 0.69(2) 1.00(4) 15(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_CPO-27-Co_CO2_HT
_database_code_depnum_ccdc_archive 'CCDC 1999477'
loop_
_audit_author_name
_audit_author_address
'Breogan Pato-Doldan'
;University of Bergen
Norway
;
_audit_update_record             
;
2020-04-27 deposited with the CCDC.	2020-06-10 downloaded from the CCDC.
;
_chemical_name_mineral           CPO-27-Co
_cell_length_a                   25.8880(4)
_cell_length_b                   25.8880(4)
_cell_length_c                   6.85866(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3980.76(14)
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R-3:H
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+y, -x, z '
'-y, x-y, z '
'y, -x+y, -z '
'x-y, x, -z '
'-x, -y, -z '
'x-1/3, y+1/3, z+1/3 '
'-x+y-1/3, -x+1/3, z+1/3 '
'-y-1/3, x-y+1/3, z+1/3 '
'y-1/3, -x+y+1/3, -z+1/3 '
'x-y-1/3, x+1/3, -z+1/3 '
'-x-1/3, -y+1/3, -z+1/3 '
'x+1/3, y-1/3, z-1/3 '
'-x+y+1/3, -x-1/3, z-1/3 '
'-y+1/3, x-y-1/3, z-1/3 '
'y+1/3, -x+y-1/3, -z-1/3 '
'x-y+1/3, x-1/3, -z-1/3 '
'-x+1/3, -y-1/3, -z-1/3 '
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
Co1 Co 18 0.97020(11) 0.35323(11) 0.6458(3) 1 0.26(5)
C2 C 18 0.0110(7) 0.5019(8) 0.805(3) 1 0.6(4)
C3 C 18 0.0046(7) 0.5450(8) 0.878(2) 1 0.6(5)
C4 C 18 0.0098(7) 0.4562(8) 0.922(2) 1 0.2(4)
C6 C 18 0.0151(8) 0.5936(7) 0.733(2) 1 0.5(4)
O8 O 18 0.0229(4) 0.4136(5) 0.8422(16) 1 0.3(2)
O11 O 18 0.0315(4) 0.5941(4) 0.5663(17) 1 0.2(3)
O12 O 18 0.0077(4) 0.6387(5) 0.8053(14) 1 1.0(3)
O16 O 18 0.8866(8) 0.3561(8) 0.773(3) 1.000(15) 1.8(3)
C17 C 18 0.8666(6) 0.3846(5) 0.805(2) 1.000(15) 6.2(8)
O18 O 18 0.8466(8) 0.4130(8) 0.838(3) 1.000(15) 0
O19 O 18 0.3539(16) 0.8202(11) 0.777(3) 1.000(15) 0
C20 C 18 0.3574(7) 0.8455(5) 0.6436(18) 1.000(15) 0
O21 O 18 0.3609(16) 0.8708(11) 0.511(3) 1.000(15) 0
O22 O 18 0.0144(15) 0.0704(15) 0.854(5) 0.379(6) 5.6(9)
C23 C 18 0.0320(12) 0.0475(10) 0.740(4) 0.379(6) 5.6(9)
O24 O 18 0.0496(15) 0.0245(15) 0.626(5) 0.379(6) 5.6(9)
