# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_RMOF
_database_code_depnum_ccdc_archive 'CCDC 2447667'
loop_
_audit_author_name
_audit_author_address
'Jinhua Xu'
;Fuzhou University
China
;
_audit_update_record             
;
2025-04-29 deposited with the CCDC.	2025-04-30 downloaded from the CCDC.
;
_audit_creation_date             2025-03-24
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P21/C
_symmetry_Int_Tables_number      14
_symmetry_cell_setting           monoclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y+1/2,z+1/2
_cell_length_a                   20.3740
_cell_length_b                   5.2600
_cell_length_c                   8.9420
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.4100
_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 0.47978 0.25400 0.66672 0.04514 Uani 1.00
N2 N 0.41113 0.68910 0.58920 0.04346 Uani 1.00
H2A H 0.42570 0.82780 0.63690 0.05400 Uiso 1.00
H2B H 0.37910 0.73340 0.51810 0.05400 Uiso 1.00
O2 O 0.42479 0.28710 0.35480 0.06133 Uani 1.00
C9 C 0.32035 0.37680 0.60600 0.04894 Uani 1.00
H9A H 0.33120 0.32510 0.51410 0.06200 Uiso 1.00
H9B H 0.31220 0.22710 0.65840 0.06200 Uiso 1.00
C10 C 0.38229 0.51350 0.68450 0.04228 Uani 1.00
H10A H 0.36820 0.60600 0.76440 0.05300 Uiso 1.00
C5 C 0.14513 0.63850 0.51280 0.05085 Uani 1.00
C6 C 0.19623 0.46390 0.49050 0.04454 Uani 1.00
N1 N 0.17275 0.79960 0.61520 0.05821 Uani 1.00
H1A H 0.15200 0.92360 0.64770 0.07300 Uiso 1.00
C11 C 0.43387 0.31450 0.74020 0.04400 Uani 1.00
C8 C 0.23920 0.73200 0.65830 0.05276 Uani 1.00
H8A H 0.26830 0.81410 0.72740 0.06600 Uiso 1.00
C7 C 0.25626 0.52720 0.58510 0.04530 Uani 1.00
C4 C 0.18039 0.27230 0.39160 0.05397 Uani 1.00
H4A H 0.21300 0.15580 0.37450 0.06800 Uiso 1.00
C3 C 0.07985 0.62630 0.43960 0.06234 Uani 1.00
H3A H 0.04700 0.74310 0.45490 0.07900 Uiso 1.00
C2 C 0.11501 0.25940 0.31970 0.06297 Uani 1.00
H2C H 0.10400 0.13220 0.25450 0.07900 Uiso 1.00
C1 C 0.06568 0.43450 0.34350 0.06557 Uani 1.00
H1B H 0.02240 0.42170 0.29380 0.08300 Uiso 1.00
Mn1 Cu 0.50000 0.50000 0.50000 0.04149 Uani 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 Mn1 2.055 . S
O1 C11 1.252 . S
N2 Mn1 2.297 . S
N2 C10 1.433 . S
N2 H2A 0.877 . S
N2 H2B 0.882 . S
O2 Mn1 2.185 . S
O2 C11 1.191 4_554 S
C9 C7 1.518 . S
C9 C10 1.541 . S
C9 H9A 0.919 . S
C9 H9B 0.942 . S
C10 C11 1.521 . S
C10 H10A 0.939 . S
C5 N1 1.319 . S
C5 C3 1.406 . S
C5 C6 1.422 . S
C6 C4 1.352 . S
C6 C7 1.434 . S
N1 C8 1.405 . S
N1 H1A 0.849 . S
C11 O2 1.191 4 S
C8 C7 1.330 . S
C8 H8A 0.908 . S
C4 C2 1.404 . S
C4 H4A 0.931 . S
C3 C1 1.333 . S
C3 H3A 0.932 . S
C2 C1 1.400 . S
C2 H2C 0.897 . S
C1 H1B 0.937 . S
Mn1 O1 2.055 3_666 S
Mn1 O2 2.185 3_666 S
Mn1 N2 2.297 3_666 S
_chemical_name_systematic        Cu(Trp)-CMOF
_chemical_formula_sum            Cu2C44H44O8N8
####################################################################### 
# 
# 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_SMOF
_database_code_depnum_ccdc_archive 'CCDC 2447668'
loop_
_audit_author_name
_audit_author_address
'Jinhua Xu'
;Fuzhou University
China
;
_audit_update_record             
;
2025-04-29 deposited with the CCDC.	2025-04-30 downloaded from the CCDC.
;
_audit_creation_date             2025-03-24
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P21/C
_symmetry_Int_Tables_number      14
_symmetry_cell_setting           monoclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y+1/2,z+1/2
_cell_length_a                   20.3740
_cell_length_b                   5.2600
_cell_length_c                   8.9420
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.4100
_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 0.47978 0.25400 0.66672 0.04514 Uani 1.00
N2 N 0.41113 0.68910 0.58920 0.04346 Uani 1.00
H2A H 0.42570 0.82780 0.63690 0.05400 Uiso 1.00
H2B H 0.37910 0.73340 0.51810 0.05400 Uiso 1.00
O2 O 0.42479 0.28710 0.35480 0.06133 Uani 1.00
C9 C 0.32035 0.37680 0.60600 0.04894 Uani 1.00
H9A H 0.33120 0.32510 0.51410 0.06200 Uiso 1.00
H9B H 0.31220 0.22710 0.65840 0.06200 Uiso 1.00
C10 C 0.38229 0.51350 0.68450 0.04228 Uani 1.00
H10A H 0.36820 0.60600 0.76440 0.05300 Uiso 1.00
C5 C 0.14513 0.63850 0.51280 0.05085 Uani 1.00
C6 C 0.19623 0.46390 0.49050 0.04454 Uani 1.00
N1 N 0.17275 0.79960 0.61520 0.05821 Uani 1.00
H1A H 0.15200 0.92360 0.64770 0.07300 Uiso 1.00
C11 C 0.43387 0.31450 0.74020 0.04400 Uani 1.00
C8 C 0.23920 0.73200 0.65830 0.05276 Uani 1.00
H8A H 0.26830 0.81410 0.72740 0.06600 Uiso 1.00
C7 C 0.25626 0.52720 0.58510 0.04530 Uani 1.00
C4 C 0.18039 0.27230 0.39160 0.05397 Uani 1.00
H4A H 0.21300 0.15580 0.37450 0.06800 Uiso 1.00
C3 C 0.07985 0.62630 0.43960 0.06234 Uani 1.00
H3A H 0.04700 0.74310 0.45490 0.07900 Uiso 1.00
C2 C 0.11501 0.25940 0.31970 0.06297 Uani 1.00
H2C H 0.10400 0.13220 0.25450 0.07900 Uiso 1.00
C1 C 0.06568 0.43450 0.34350 0.06557 Uani 1.00
H1B H 0.02240 0.42170 0.29380 0.08300 Uiso 1.00
Mn1 Cu 0.50000 0.50000 0.50000 0.04149 Uani 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 Mn1 2.055 . S
O1 C11 1.252 . S
N2 Mn1 2.297 . S
N2 C10 1.433 . S
N2 H2A 0.877 . S
N2 H2B 0.882 . S
O2 Mn1 2.185 . S
O2 C11 1.191 4_554 S
C9 C7 1.518 . S
C9 C10 1.541 . S
C9 H9A 0.919 . S
C9 H9B 0.942 . S
C10 C11 1.521 . S
C10 H10A 0.939 . S
C5 N1 1.319 . S
C5 C3 1.406 . S
C5 C6 1.422 . S
C6 C4 1.352 . S
C6 C7 1.434 . S
N1 C8 1.405 . S
N1 H1A 0.849 . S
C11 O2 1.191 4 S
C8 C7 1.330 . S
C8 H8A 0.908 . S
C4 C2 1.404 . S
C4 H4A 0.931 . S
C3 C1 1.333 . S
C3 H3A 0.932 . S
C2 C1 1.400 . S
C2 H2C 0.897 . S
C1 H1B 0.937 . S
Mn1 O1 2.055 3_666 S
Mn1 O2 2.185 3_666 S
Mn1 N2 2.297 3_666 S
