# Electronic Supplementary Material (ESI) for Environmental Science: Water Research & Technology.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_bo2176
_audit_block_doi                 10.5517/ccdc.csd.cc23zsmj
_database_code_depnum_ccdc_archive 'CCDC 1966008'
loop_
_audit_author_name
_audit_author_address
Ag-ATRZ
;Academic
China
;
_audit_update_record             
;
2019-11-15 deposited with the CCDC.	2022-01-21 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_audit_creation_date             2019-07-13
_chemical_formula_sum            'C12 H12 Ag2 N26 O6'
_chemical_formula_weight         832.220
_refine_ls_R_factor_all          0.049
_cell_length_a                   4.7035(12)
_cell_length_b                   14.752(4)
_cell_length_c                   18.391(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 91.137(4)
_cell_angle_gamma                90.000
_cell_volume                     1275.8(6)
_cell_formula_units_Z            2
_symmetry_int_tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  -P_2ybc

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Ag ? 1.200
N ? 1.200
C ? 1.200
H ? 1.200
O ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Ag1 Ag 0.1134(0) 0.3741(0) 0.5290 1.000 4 e ? d Uani 0.02285(10)
N1 N 0.3384(5) 0.4972(2) 0.5725(1) 1.000 4 e ? d Uani 0.0188(4)
N2 N 0.2255(5) 0.5845(2) 0.5628(1) 1.000 4 e ? d Uani 0.0195(4)
N3 N 0.5779(5) 0.5919(2) 0.6409(1) 1.000 4 e ? d Uani 0.0177(4)
N4 N 0.7732(5) 0.6185(2) 0.6947(1) 1.000 4 e ? d Uani 0.0186(5)
N5 N 0.7172(5) 0.6970(2) 0.7143(1) 1.000 4 e ? d Uani 0.0202(5)
N6 N 0.9019(5) 0.7253(2) 0.7690(1) 1.000 4 e ? d Uani 0.0194(5)
N7 N 1.2105(5) 0.7331(2) 0.8586(1) 1.000 4 e ? d Uani 0.0262(5)
N8 N 1.0590(5) 0.8154(2) 0.8538(1) 1.000 4 e ? d Uani 0.0257(5)
N9 N 0.2069(5) 0.2325(2) 0.4877(1) 1.000 4 e ? d Uani 0.0232(5)
N10 N 0.0335(5) 0.1995(2) 0.4306(1) 1.000 4 e ? d Uani 0.0267(5)
N11 N 0.2939(5) 0.0900(2) 0.4747(1) 1.000 4 e ? d Uani 0.0192(4)
N12 N 0.3899(4) 0.0012(2) 0.4805(1) 1.000 4 e ? d Uani 0.0194(5)
C1 C 0.5493(6) 0.5040(2) 0.6197(2) 1.000 4 e ? d Uani 0.0194(5)
H1 H 0.6644 0.4551 0.6366 1.000 4 e ? calc Uiso 0.02300
C2 C 0.3690(6) 0.6396(2) 0.6035(2) 1.000 4 e ? d Uani 0.0192(5)
H2 H 0.3363 0.7029 0.6073 1.000 4 e ? calc Uiso 0.02300
C3 C 1.1129(6) 0.6799(2) 0.8081(2) 1.000 4 e ? d Uani 0.0221(5)
H3 H 1.1753 0.6198 0.7993 1.000 4 e ? calc Uiso 0.02700
C4 C 0.8776(6) 0.8089(2) 0.8004(2) 1.000 4 e ? d Uani 0.0234(6)
H4 H 0.7481 0.8549 0.7852 1.000 4 e ? calc Uiso 0.02800
C5 C 0.3608(6) 0.1667(2) 0.5131(2) 1.000 4 e ? d Uani 0.0209(5)
H5 H 0.4970 0.1709 0.5518 1.000 4 e ? calc Uiso 0.02500
C6 C 0.0900(7) 0.1141(2) 0.4243(2) 1.000 4 e ? d Uani 0.0253(6)
H6 H 0.0031 0.0742 0.3900 1.000 4 e ? calc Uiso 0.03000
N13 N 0.4455(5) -0.0273(2) 0.6953(1) 1.000 4 e ? d Uani 0.0243(5)
O1 O 0.6554(5) -0.0072(2) 0.7350(1) 1.000 4 e ? d Uani 0.0326(5)
O2 O 0.3294(5) 0.0311(2) 0.6555(1) 1.000 4 e ? d Uani 0.0330(5)
O3 O 0.3572(7) -0.1069(2) 0.6961(2) 1.000 4 e ? d Uani 0.0596(10)



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 N1 . . 2.241(2) no
Ag1 N9 . . 2.268(2) no
Ag1 N2 . 3_566 2.379(2) no
Ag1 N8 . 2_646 2.473(3) no
N1 C1 . . 1.309(3) no
N1 N2 . . 1.403(3) no
N2 C2 . . 1.288(4) no
N2 Ag1 . 3_566 2.379(2) no
N3 C1 . . 1.360(3) no
N3 C2 . . 1.380(3) no
N3 N4 . . 1.393(3) no
N4 N5 . . 1.242(3) no
N5 N6 . . 1.381(3) no
N6 C4 . . 1.368(3) no
N6 C3 . . 1.386(3) no
N7 C3 . . 1.292(4) no
N7 N8 . . 1.409(3) no
N8 C4 . . 1.293(4) no
N8 Ag1 . 2_656 2.473(3) no
N9 C5 . . 1.293(4) no
N9 N10 . . 1.405(3) no
N10 C6 . . 1.294(4) no
N11 C6 . . 1.367(3) no
N11 C5 . . 1.368(3) no
N11 N12 . . 1.388(3) no
N12 N12 . 3_656 1.249(4) no
C1 H1 . . 0.9500 no
C2 H2 . . 0.9500 no
C3 H3 . . 0.9500 no
C4 H4 . . 0.9500 no
C5 H5 . . 0.9500 no
C6 H6 . . 0.9500 no
N13 O3 . . 1.245(3) no
N13 O2 . . 1.249(3) no
N13 O1 . . 1.252(3) no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Ag1 N9 . . . 140.56(8) no
N1 Ag1 N2 . . 3_566 110.47(8) no
N9 Ag1 N2 . . 3_566 97.51(8) no
N1 Ag1 N8 . . 2_646 97.69(8) no
N9 Ag1 N8 . . 2_646 92.20(9) no
N2 Ag1 N8 3_566 . 2_646 118.77(8) no
C1 N1 N2 . . . 107.1(2) no
C1 N1 Ag1 . . . 130.13(19) no
N2 N1 Ag1 . . . 121.57(16) no
C2 N2 N1 . . . 108.2(2) no
C2 N2 Ag1 . . 3_566 125.95(19) no
N1 N2 Ag1 . . 3_566 124.97(16) no
C1 N3 C2 . . . 106.2(2) no
C1 N3 N4 . . . 122.1(2) no
C2 N3 N4 . . . 131.5(2) no
N5 N4 N3 . . . 109.2(2) no
N4 N5 N6 . . . 111.0(2) no
C4 N6 N5 . . . 121.6(2) no
C4 N6 C3 . . . 106.3(2) no
N5 N6 C3 . . . 131.8(2) no
C3 N7 N8 . . . 107.9(2) no
C4 N8 N7 . . . 108.0(2) no
C4 N8 Ag1 . . 2_656 117.8(2) no
N7 N8 Ag1 . . 2_656 114.97(17) no
C5 N9 N10 . . . 108.8(2) no
C5 N9 Ag1 . . . 133.0(2) no
N10 N9 Ag1 . . . 117.18(17) no
C6 N10 N9 . . . 106.7(2) no
C6 N11 C5 . . . 106.6(2) no
C6 N11 N12 . . . 121.3(2) no
C5 N11 N12 . . . 132.0(2) no
N12 N12 N11 3_656 . . 109.6(3) no
N1 C1 N3 . . . 109.4(2) no
N1 C1 H1 . . . 125.30 no
N3 C1 H1 . . . 125.30 no
N2 C2 N3 . . . 109.1(2) no
N2 C2 H2 . . . 125.40 no
N3 C2 H2 . . . 125.40 no
N7 C3 N6 . . . 108.7(2) no
N7 C3 H3 . . . 125.70 no
N6 C3 H3 . . . 125.70 no
N8 C4 N6 . . . 109.2(2) no
N8 C4 H4 . . . 125.40 no
N6 C4 H4 . . . 125.40 no
N9 C5 N11 . . . 108.3(2) no
N9 C5 H5 . . . 125.90 no
N11 C5 H5 . . . 125.90 no
N10 C6 N11 . . . 109.6(3) no
N10 C6 H6 . . . 125.20 no
N11 C6 H6 . . . 125.20 no
O3 N13 O2 . . . 121.0(3) no
O3 N13 O1 . . . 118.4(3) no
O2 N13 O1 . . . 120.6(3) no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N9 Ag1 N1 C1 . . . . -43.1(3) no
N2 Ag1 N1 C1 3_566 . . . -175.4(2) no
N8 Ag1 N1 C1 2_646 . . . 59.9(2) no
N9 Ag1 N1 N2 . . . . 150.99(18) no
N2 Ag1 N1 N2 3_566 . . . 18.7(2) no
N8 Ag1 N1 N2 2_646 . . . -106.0(2) no
C1 N1 N2 C2 . . . . 0.0(3) no
Ag1 N1 N2 C2 . . . . 168.74(19) no
C1 N1 N2 Ag1 . . . 3_566 169.77(18) no
Ag1 N1 N2 Ag1 . . . 3_566 -21.5(3) no
C1 N3 N4 N5 . . . . -166.2(2) no
C2 N3 N4 N5 . . . . 7.9(4) no
N3 N4 N5 N6 . . . . 178.5(2) no
N4 N5 N6 C4 . . . . -178.6(3) no
N4 N5 N6 C3 . . . . -6.4(4) no
C3 N7 N8 C4 . . . . -0.5(3) no
C3 N7 N8 Ag1 . . . 2_656 133.2(2) no
N1 Ag1 N9 C5 . . . . 49.3(3) no
N2 Ag1 N9 C5 3_566 . . . -175.0(3) no
N8 Ag1 N9 C5 2_646 . . . -55.6(3) no
N1 Ag1 N9 N10 . . . . -144.21(19) no
N2 Ag1 N9 N10 3_566 . . . -8.5(2) no
N8 Ag1 N9 N10 2_646 . . . 110.9(2) no
C5 N9 N10 C6 . . . . 0.4(4) no
Ag1 N9 N10 C6 . . . . -169.2(2) no
C6 N11 N12 N12 . . . 3_656 167.3(3) no
C5 N11 N12 N12 . . . 3_656 -14.3(5) no
N2 N1 C1 N3 . . . . -0.1(3) no
Ag1 N1 C1 N3 . . . . -167.53(18) no
C2 N3 C1 N1 . . . . 0.1(3) no
N4 N3 C1 N1 . . . . 175.5(2) no
N1 N2 C2 N3 . . . . 0.1(3) no
Ag1 N2 C2 N3 3_566 . . . -169.57(17) no
C1 N3 C2 N2 . . . . -0.1(3) no
N4 N3 C2 N2 . . . . -174.9(3) no
N8 N7 C3 N6 . . . . 0.9(3) no
C4 N6 C3 N7 . . . . -0.9(3) no
N5 N6 C3 N7 . . . . -173.9(3) no
N7 N8 C4 N6 . . . . 0.0(3) no
Ag1 N8 C4 N6 2_656 . . . -132.3(2) no
N5 N6 C4 N8 . . . . 174.5(2) no
C3 N6 C4 N8 . . . . 0.5(3) no
N10 N9 C5 N11 . . . . -0.3(3) no
Ag1 N9 C5 N11 . . . . 167.0(2) no
C6 N11 C5 N9 . . . . 0.2(3) no
N12 N11 C5 N9 . . . . -178.4(3) no
N9 N10 C6 N11 . . . . -0.3(4) no
C5 N11 C6 N10 . . . . 0.1(4) no
N12 N11 C6 N10 . . . . 178.8(3) no
