Supplementary data 1 

The detailed atomic coordinates for each structure are provided in the following sections: 

The optimized computational model of CuBBTA         

_cell_length_a                    12.0776
_cell_length_b                    12.4518
_cell_length_c                    6.5200
_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
C1     C     0.65062   0.13715   0.05477   0.01267  Uiso   1.00
C2     C     0.71541   0.03960   0.06011   0.01267  Uiso   1.00
C3     C     0.83666   0.03875   0.07629   0.01267  Uiso   1.00
C4     C     0.90243   0.13493   0.09197   0.01267  Uiso   1.00
C5     C     0.83804   0.23227   0.08840   0.01267  Uiso   1.00
C6     C     0.71681   0.23340   0.06878   0.01267  Uiso   1.00
C7     C     0.15057   0.63456   0.09801   0.01267  Uiso   1.00
C8     C     0.21705   0.53817   0.09231   0.01267  Uiso   1.00
C9     C     0.33831   0.53917   0.07610   0.01267  Uiso   1.00
C10    C     0.40247   0.63634   0.06052   0.01267  Uiso   1.00
C11    C     0.33638   0.73262   0.06389   0.01267  Uiso   1.00
C12    C     0.21512   0.73186   0.08351   0.01267  Uiso   1.00
C13    C     1.16716   0.15042   0.55348   0.01267  Uiso   1.00
C14    C     1.23186   0.05295   0.56244   0.01267  Uiso   1.00
C15    C     1.35313   0.05217   0.58251   0.01267  Uiso   1.00
C16    C     1.41897   0.14843   0.59182   0.01267  Uiso   1.00
C17    C     1.35465   0.24569   0.58140   0.01267  Uiso   1.00
C18    C     1.23344   0.24684   0.56498   0.01267  Uiso   1.00
C19    C     0.66712   0.64889   0.59773   0.01267  Uiso   1.00
C20    C     0.73308   0.55223   0.58946   0.01267  Uiso   1.00
C21    C     0.85438   0.55278   0.57034   0.01267  Uiso   1.00
C22    C     0.91914   0.64975   0.56198   0.01267  Uiso   1.00
C23    C     0.85353   0.74625   0.57139   0.01267  Uiso   1.00
C24    C     0.73226   0.74603   0.58662   0.01267  Uiso   1.00
N1     N     0.68619   0.34370   0.07036   0.01267  Uiso   1.00
N2     N     0.77896   0.40727   0.09010   0.01267  Uiso   1.00
N3     N     0.87028   0.34201   0.10082   0.01267  Uiso   1.00
N4     N     0.86753   0.92856   0.07631   0.01267  Uiso   1.00
N5     N     0.77545   0.86448   0.06431   0.01267  Uiso   1.00
N6     N     0.68326   0.92974   0.05486   0.01267  Uiso   1.00
N7     N     0.18279   0.84167   0.08160   0.01267  Uiso   1.00
N8     N     0.27458   0.90663   0.06160   0.01267  Uiso   1.00
N9     N     0.36692   0.84280   0.05089   0.01267  Uiso   1.00
N10    N     0.37086   0.42945   0.07621   0.01267  Uiso   1.00
N11    N     0.27979   0.36398   0.08812   0.01267  Uiso   1.00
N12    N     0.18664   0.42787   0.09747   0.01267  Uiso   1.00
N13    N     1.20307   0.35723   0.56617   0.01267  Uiso   1.00
N14    N     1.29615   0.42096   0.57943   0.01267  Uiso   1.00
N15    N     1.38728   0.35532   0.58758   0.01267  Uiso   1.00
N16    N     1.38403   0.94187   0.58783   0.01267  Uiso   1.00
N17    N     1.29195   0.87797   0.57250   0.01267  Uiso   1.00
N18    N     1.19992   0.94301   0.55671   0.01267  Uiso   1.00
N19    N     0.70047   0.85601   0.58478   0.01267  Uiso   1.00
N20    N     0.79281   0.92086   0.57201   0.01267  Uiso   1.00
N21    N     0.88472   0.85627   0.56488   0.01267  Uiso   1.00
N22    N     0.88663   0.44289   0.56431   0.01267  Uiso   1.00
N23    N     0.79524   0.37793   0.57861   0.01267  Uiso   1.00
N24    N     0.70249   0.44192   0.58821   0.01267  Uiso   1.00
H1     H     0.55748   0.13827   0.04299   0.01267  Uiso   1.00
H2     H    -0.00487   0.13431   0.10621   0.01267  Uiso   1.00
H3     H     0.05746   0.63398   0.11047   0.01267  Uiso   1.00
H4     H     0.49515   0.63716   0.04606   0.01267  Uiso   1.00
H5     H     1.07410   0.15104   0.54024   0.01267  Uiso   1.00
H6     H     0.51165   0.14748   0.60616   0.01267  Uiso   1.00
H7     H     0.57402   0.64847   0.61000   0.01267  Uiso   1.00
H8     H     1.01186   0.64990   0.54864   0.01267  Uiso   1.00
H9     H     0.58236   0.51836   0.85573   0.01267  Uiso   1.00
H10    H     0.13512   0.29726   0.35408   0.01267  Uiso   1.00
H11    H     0.56132   0.02025   0.29586   0.01267  Uiso   1.00
H12    H     0.63469   0.48849   0.31098   0.01267  Uiso   1.00
H13    H     1.08326   0.26704   0.80691   0.01267  Uiso   1.00
H14    H     1.14977   0.79967   0.79810   0.01267  Uiso   1.00
H15    H     0.64895  -0.01508   0.84182   0.01267  Uiso   1.00
H16    H     0.06252   0.76401   0.34500   0.01267  Uiso   1.00
Cu1    Cu    0.52922   0.39093   0.06730   0.01267  Uiso   1.00
Cu2    Cu    0.02821   0.38455   0.10157   0.01267  Uiso   1.00
Cu3    Cu    0.52459   0.88682   0.05017   0.01267  Uiso   1.00
Cu4    Cu    1.04472   0.40076   0.57843   0.01267  Uiso   1.00
Cu5    Cu    0.54571   0.39413   0.58953   0.01267  Uiso   1.00
Cu6    Cu    1.04281   0.89580   0.56080   0.01267  Uiso   1.00
Cu7    Cu    0.54163   0.89813   0.57352   0.01267  Uiso   1.00
Cu8    Cu    0.02549   0.88814   0.08453   0.01267  Uiso   1.00
O1     O     0.55279   0.47041   0.31154   0.01267  Uiso   1.00
O2     O     1.02530   0.32594   0.81216   0.01267  Uiso   1.00
O3     O     0.50375   0.96096   0.29957   0.01267  Uiso   1.00
O4     O     1.06771   0.81699   0.79893   0.01267  Uiso   1.00
O5     O     0.05318   0.31511   0.35299   0.01267  Uiso   1.00
O6     O     0.52476   0.45907   0.85198   0.01267  Uiso   1.00
O7     O     0.00444   0.82284   0.34010   0.01267  Uiso   1.00
O8     O     0.56690   0.96747   0.84071   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
C1     C2      1.445   .     S
C1     C6      1.444   .     D
C1     H1      1.128   .     S
C2     C3      1.468   .     S
C2     N6      1.422   1_545 D
C3     C4      1.441   .     D
C3     N4      1.422   1_545 S
C4     C5      1.440   .     S
C4     H2      1.123   1_655 S
C5     C6      1.470   .     S
C5     N3      1.423   .     D
C6     N1      1.422   .     S
C7     C8      1.445   .     D
C7     C12     1.444   .     S
C7     H3      1.127   .     S
C8     C9      1.468   .     S
C8     N12     1.422   .     S
C9     C10     1.440   .     S
C9     N10     1.422   .     D
C10    C11     1.440   .     D
C10    H4      1.123   .     S
C11    C12     1.470   .     S
C11    N9      1.423   .     S
C12    N7      1.422   .     D
C13    C14     1.445   .     D
C13    C18     1.445   .     S
C13    H5      1.127   .     S
C14    C15     1.471   .     S
C14    N18     1.423   1_545 S
C15    C16     1.440   .     S
C15    N16     1.424   1_545 D
C16    C17     1.440   .     D
C16    H6      1.123   1_655 S
C17    C18     1.468   .     S
C17    N15     1.421   .     S
C18    N13     1.423   .     D
C19    C20     1.444   .     D
C19    C24     1.445   .     S
C19    H7      1.127   .     S
C20    C21     1.470   .     S
C20    N24     1.422   .     S
C21    C22     1.440   .     S
C21    N22     1.423   .     D
C22    C23     1.441   .     D
C22    H8      1.123   .     S
C23    C24     1.468   .     S
C23    N21     1.421   .     S
C24    N19     1.422   .     D
N1     N2      1.378   .     D
N1     Cu1     1.985   .     S
N2     N3      1.372   .     S
N3     Cu2     1.980   1_655 S
N4     C3      1.422   1_565 S
N4     N5      1.371   .     D
N4     Cu8     1.974   1_655 S
N5     N6      1.380   .     S
N6     C2      1.422   1_565 D
N6     Cu3     1.990   .     S
N7     N8      1.379   .     S
N7     Cu8     1.986   .     S
N8     N9      1.371   .     D
N9     Cu3     1.982   .     S
N10    N11     1.371   .     S
N10    Cu1     1.973   .     S
N11    N12     1.379   .     D
N12    Cu2     1.988   .     S
N13    N14     1.379   .     S
N13    Cu4     1.989   .     S
N14    N15     1.372   .     D
N15    Cu5     1.974   1_655 S
N16    C15     1.424   1_565 D
N16    N17     1.371   .     S
N16    Cu7     1.982   1_655 S
N17    N18     1.379   .     D
N18    C14     1.423   1_565 S
N18    Cu6     1.987   .     S
N19    N20     1.379   .     S
N19    Cu7     1.990   .     S
N20    N21     1.372   .     D
N21    Cu6     1.972   .     S
N22    N23     1.372   .     S
N22    Cu4     1.982   .     S
N23    N24     1.376   .     D
N24    Cu5     1.985   .     S
H2     C4      1.123   1_455 S
H6     C16     1.123   1_455 S
H9     O6      1.015   .     S
H10    O5      1.014   .     S
H11    O3      1.014   1_545 S
H12    O1      1.014   .     S
H13    O2      1.014   .     S
H14    O4      1.014   .     S
H15    O8      1.015   1_545 S
H16    O7      1.015   .     S
Cu1    O1      1.896   .     S
Cu1    O6      1.641   1_554 S
Cu2    N3      1.980   1_455 S
Cu2    O2      2.023   1_454 S
Cu2    O5      1.878   .     S
Cu3    O3      1.887   .     S
Cu3    O8      1.771   1_554 S
Cu4    O2      1.801   .     S
Cu4    O5      1.819   1_655 S
Cu5    N15     1.974   1_455 S
Cu5    O6      1.909   .     S
Cu6    O4      1.861   .     S
Cu6    O7      1.764   1_655 S
Cu7    N16     1.982   1_455 S
Cu7    O8      1.968   .     S
Cu8    N4      1.974   1_455 S
Cu8    O7      1.871   .     S
O2     Cu2     2.023   1_656 S
O3     H11     1.014   1_565 S
O5     Cu4     1.819   1_455 S
O6     Cu1     1.641   1_556 S
O7     Cu6     1.764   1_455 S
O8     H15     1.015   1_565 S
O8     Cu3     1.771   1_556 S

===========================================================
The optimized computational model of D-Cu    
                     
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu1  Cu  1.0000  0.24715  0.04024  0.11584  0.0000
Cu2  Cu  1.0000  0.02506  0.26255  0.22098  0.0000
Cu3  Cu  1.0000  0.13604  0.15135  0.01149  0.0000
Cu4  Cu  1.0000  0.13595  0.15129  0.32318  0.0000
Cu5  Cu  1.0000  0.58049  0.04024  0.11584  0.0000
Cu6  Cu  1.0000  0.35837  0.26257  0.22100  0.0000
Cu7  Cu  1.0000  0.46938  0.15135  0.01149  0.0000
Cu8  Cu  1.0000  0.46936  0.15131  0.32318  0.0000
Cu9  Cu  1.0000  0.91382  0.04024  0.11584  0.0000
Cu10  Cu  1.0000  0.69170  0.26250  0.22099  0.0000
Cu11  Cu  1.0000  0.80271  0.15135  0.01149  0.0000
Cu12  Cu  1.0000  0.80254  0.15125  0.32316  0.0000
Cu13  Cu  1.0000  0.24715  0.37358  0.11584  0.0000
Cu14  Cu  1.0000  0.02506  0.59597  0.22100  0.0000
Cu15  Cu  1.0000  0.13604  0.48469  0.01149  0.0000
Cu16  Cu  1.0000  0.13597  0.48467  0.32319  0.0000
Cu17  Cu  1.0000  0.58049  0.37358  0.11584  0.0000
Cu18  Cu  1.0000  0.35836  0.59582  0.22100  0.0000
Cu19  Cu  1.0000  0.46938  0.48469  0.01149  0.0000
Cu20  Cu  1.0000  0.46920  0.48461  0.32317  0.0000
Cu21  Cu  1.0000  0.91382  0.37358  0.11584  0.0000
Cu22  Cu  1.0000  0.69172  0.59587  0.22100  0.0000
Cu23  Cu  1.0000  0.80271  0.48469  0.01149  0.0000
Cu24  Cu  1.0000  0.80263  0.48464  0.32318  0.0000
Cu25  Cu  1.0000  0.24715  0.70691  0.11584  0.0000
Cu26  Cu  1.0000  0.02505  0.92910  0.22100  0.0000
Cu27  Cu  1.0000  0.13604  0.81802  0.01149  0.0000
Cu28  Cu  1.0000  0.13584  0.81792  0.32318  0.0000
Cu29  Cu  1.0000  0.58049  0.70691  0.11584  0.0000
Cu30  Cu  1.0000  0.35831  0.92917  0.22100  0.0000
Cu31  Cu  1.0000  0.46938  0.81802  0.01149  0.0000
Cu32  Cu  1.0000  0.46936  0.81802  0.32320  0.0000
Cu33  Cu  1.0000  0.91382  0.70691  0.11584  0.0000
Cu34  Cu  1.0000  0.69170  0.92921  0.22099  0.0000
Cu35  Cu  1.0000  0.80271  0.81802  0.01149  0.0000
Cu36  Cu  1.0000  0.80262  0.81799  0.32319  0.0000