# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2144629'
_audit_update_record             
;
2022-01-26 deposited with the CCDC.	2024-04-09 downloaded from the CCDC.
;
_chemical_name_mineral           ?MFM-303_C2H2?
_cell_length_a                   14.4863(3)
_cell_length_b                   20.0386(3)
_cell_length_c                   13.2442(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.0825(17)
_cell_angle_gamma                90
_cell_volume                     3839.03(11)
_symmetry_space_group_name_H-M   C2/c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, -z+1/2 '
'x, -y, z+1/2 '
'-x, -y, -z '
'x+1/2, y+1/2, z '
'-x+1/2, y+1/2, -z+1/2 '
'x+1/2, -y+1/2, z+1/2 '
'-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
C1_1 C 8 0.091(3) 0.5508(19) 0.234(3) 0.500(13) 6.6(10)
C2_1 C 8 0.039(3) 0.5060(19) 0.188(3) 0.500(13) 6.6(10)
H1_1 H 8 0.134(5) 0.588(3) 0.271(5) 0.600(16) 6.6(10)
H2_1 H 8 -0.003(5) 0.469(3) 0.150(5) 0.600(16) 6.6(10)
C1_2 C 8 0.823(3) 0.483(2) 0.719(4) 0.500(14) 6.6(10)
C2_2 C 8 0.811(3) 0.515(2) 0.634(4) 0.500(14) 6.6(10)
H1_2 H 8 0.832(6) 0.456(3) 0.789(4) 0.600(17) 6.6(10)
H2_2 H 8 0.801(6) 0.541(3) 0.564(4) 0.600(17) 6.6(10)
C1_3 C 8 0.545(4) 0.2862(17) 0.238(6) 0.453(9) 6.6(10)
C2_3 C 8 0.474(4) 0.3236(17) 0.257(6) 0.453(9) 6.6(10)
H1_3 H 8 0.602(5) 0.255(3) 0.222(8) 0.544(10) 6.6(10)
H2_3 H 8 0.417(5) 0.354(3) 0.273(8) 0.544(10) 6.6(10)
Al1 Al 4 0 0 1 1 3.2(2)
Al2 Al 4 0 0.0020(7) 0.25 1 3.2(2)
O6 O 8 0.0496(8) -0.0006(7) 1.1299(8) 1 2.12(10)
C1 C 8 0.1302(4) 0.0732(3) 0.8817(4) 1 2.12(10)
O5 O 8 0.1048(7) 0.0450(6) 0.9607(6) 1 2.12(10)
O7 O 8 0.0894(7) 0.0604(5) 0.7974(6) 1 2.12(10)
C8 C 8 0.2068(3) 0.1203(2) 0.8878(4) 1 2.12(10)
C2 C 8 0.2365(4) 0.1497(3) 0.8006(5) 1 2.12(10)
C3 C 8 0.3094(6) 0.1946(4) 0.8063(5) 1 2.12(10)
C6 C 8 0.3527(6) 0.2100(4) 0.8993(6) 1 2.12(10)
C4 C 8 0.3230(5) 0.1805(3) 0.9865(5) 1 2.12(10)
C5 C 8 0.2501(4) 0.1357(3) 0.9807(5) 1 2.12(10)
C7 C 8 0.3684(6) 0.1967(4) 1.0842(7) 1 2.12(10)
O3 O 8 0.3450(8) 0.1670(6) 1.1628(7) 1 2.12(10)
O4 O 8 0.4310(8) 0.2405(6) 1.0902(8) 1 2.12(10)
C16 C 8 0.3426(7) 0.2276(3) 0.7095(5) 1 2.12(10)
C11 C 8 0.3421(8) 0.1899(4) 0.6218(6) 1 2.12(10)
C10 C 8 0.3661(9) 0.2190(4) 0.5320(7) 1 2.12(10)
C9 C 8 0.3908(8) 0.2858(5) 0.5299(7) 1 2.12(10)
C14 C 8 0.3913(8) 0.3235(4) 0.6177(6) 1 2.12(10)
C17 C 8 0.3673(8) 0.2944(4) 0.7075(5) 1 2.12(10)
C12 C 8 0.3655(12) 0.1793(5) 0.4398(8) 1 2.12(10)
O9 O 8 0.3601(15) 0.1166(6) 0.4444(9) 1 2.12(10)
O2 O 8 0.3703(14) 0.2078(6) 0.3552(8) 1 2.12(10)
C15 C 8 0.4172(11) 0.3936(5) 0.6155(8) 1 2.12(10)
O1 O 8 0.4324(14) 0.4214(6) 0.5325(9) 1 2.12(10)
O8 O 8 0.4244(15) 0.4267(6) 0.6966(9) 1 2.12(10)
H2 H 8 0.2038(5) 0.1381(4) 0.7301(4) 1 2.54(12)
H5 H 8 0.2276(5) 0.1134(3) 1.0468(4) 1 2.54(12)
H6 H 8 0.4079(6) 0.2440(5) 0.9037(7) 1 2.54(12)
H9 H 8 0.4090(10) 0.3078(5) 0.4619(7) 1 2.54(12)
H11 H 8 0.3234(10) 0.1393(4) 0.6233(6) 1 2.54(12)
H17 H 8 0.3677(9) 0.3230(4) 0.7740(6) 1 2.54(12)
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2144630'
_audit_update_record             
;
2022-01-26 deposited with the CCDC.	2024-04-09 downloaded from the CCDC.
;
_chemical_name_mineral           ?MFM-303_CO2?
_cell_length_a                   14.24522(16)
_cell_length_b                   19.7916(3)
_cell_length_c                   13.0818(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.7828(9)
_cell_angle_gamma                90
_cell_volume                     3654.25(10)
_symmetry_space_group_name_H-M   C2/c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, -z+1/2 '
'x, -y, z+1/2 '
'-x, -y, -z '
'x+1/2, y+1/2, z '
'-x+1/2, y+1/2, -z+1/2 '
'x+1/2, -y+1/2, z+1/2 '
'-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
C1_1 C 8 0.3131(4) 0.0071(2) 0.2794(6) 1.000(5) 27.1(5)
O1_1 O 8 0.3516(8) 0.0060(6) 0.3634(6) 1.000(5) 27.1(5)
O2_1 O 8 0.2745(8) 0.0081(6) 0.1954(6) 1.000(5) 27.1(5)
C1_3 C 8 0.4652(8) 0.9919(5) 0.6237(5) 0.612(3) 27.1(5)
O1_3 O 8 0.4414(12) 1.0365(7) 0.6718(11) 0.612(3) 27.1(5)
O2_3 O 8 0.4890(12) 0.9474(7) 0.5757(11) 0.612(3) 27.1(5)
Al1 Al 4 0 0 1 1 0.38(8)
Al2 Al 4 0 -0.0189(3) 0.25 1 0.38(8)
O6 O 8 0.0528(4) -0.0160(4) 1.1236(5) 1 1.0(2)
H06 H 8 0.118(5) -0.025(4) 1.130(6) 1 1.2(3)
H2_2 H 8 0.358(4) 0.164(3) 0.334(5) 1 1.49(4)
C1 C 8 0.1334(2) 0.08802(16) 0.8970(2) 1 1.24(4)
O5 O 8 0.1089(4) 0.0559(3) 0.9713(3) 1 1.24(4)
O7 O 8 0.0886(3) 0.0809(2) 0.8087(3) 1 1.24(4)
C8 C 8 0.21601(19) 0.13475(13) 0.91361(19) 1 1.24(4)
C2 C 8 0.2454(2) 0.16787(16) 0.8312(2) 1 1.24(4)
C3 C 8 0.3217(3) 0.2110(2) 0.8465(3) 1 1.24(4)
C6 C 8 0.3686(3) 0.2211(2) 0.9444(3) 1 1.24(4)
C4 C 8 0.3392(3) 0.18792(16) 1.0268(3) 1 1.24(4)
C5 C 8 0.2629(2) 0.14477(14) 1.0114(2) 1 1.24(4)
C7 C 8 0.3899(3) 0.19878(19) 1.1328(3) 1 1.24(4)
O3 O 8 0.3733(4) 0.1612(3) 1.2050(3) 1 1.24(4)
O4 O 8 0.4491(4) 0.2454(3) 1.1494(4) 1 1.24(4)
C16 C 8 0.3545(3) 0.24111(19) 0.7413(3) 1 1.24(4)
C11 C 8 0.3495(3) 0.1985(2) 0.6577(3) 1 1.24(4)
C10 C 8 0.3658(4) 0.2230(2) 0.5633(3) 1 1.24(4)
C9 C 8 0.3872(3) 0.2902(2) 0.5525(3) 1 1.24(4)
C14 C 8 0.3923(3) 0.3328(2) 0.6361(3) 1 1.24(4)
C17 C 8 0.3759(3) 0.3083(2) 0.7305(3) 1 1.24(4)
C12 C 8 0.3604(5) 0.1768(3) 0.4728(4) 1 1.24(4)
O9 O 8 0.3546(7) 0.1144(3) 0.4853(4) 1 1.24(4)
O2 O 8 0.3617(7) 0.2005(3) 0.3844(4) 1 1.24(4)
C15 C 8 0.4155(5) 0.4055(3) 0.6244(4) 1 1.24(4)
O1 O 8 0.4354(6) 0.4271(3) 0.5402(4) 1 1.24(4)
O8 O 8 0.4149(7) 0.4450(3) 0.6989(4) 1 1.24(4)
H2 H 8 0.2097(3) 0.16022(19) 0.7565(2) 1 1.49(4)
H5 H 8 0.2404(3) 0.11948(18) 1.0744(2) 1 1.49(4)
H6 H 8 0.4268(3) 0.2540(2) 0.9561(4) 1 1.49(4)
H9 H 8 0.3997(4) 0.3089(3) 0.4805(4) 1 1.49(4)
H11 H 8 0.3331(4) 0.1472(2) 0.6659(3) 1 1.49(4)
H17 H 8 0.3798(4) 0.3408(2) 0.7943(3) 1 1.49(4)
