# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

data_TpPa-OH2_mono1_slipAA
_audit_creation_date              2012-10-25
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P1'
_symmetry_Int_Tables_number       1
_symmetry_cell_setting            triclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
_cell_length_a                    22.4124
_cell_length_b                    22.3715
_cell_length_c                    6.7244
_cell_angle_alpha                 90.7617
_cell_angle_beta                  90.3839
_cell_angle_gamma                 119.3119
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     0.91715   0.92640   0.06107   0.01267  Uiso   1.00
C2     C     0.94948   0.88570   0.04858   0.01267  Uiso   1.00
C3     C     0.01980   0.91677   0.00671   0.01267  Uiso   1.00
C4     C     0.06006   0.98846   0.97735   0.01267  Uiso   1.00
C5     C     0.02785   0.02928   0.99221   0.01267  Uiso   1.00
C6     C     0.95737   0.99820   0.03363   0.01267  Uiso   1.00
H1     H     0.92023   0.83008   0.07090   0.01267  Uiso   1.00
H2     H     0.05723   0.08495   0.97103   0.01267  Uiso   1.00
N1     N     0.12956   0.01410   0.93759   0.01267  Uiso   1.00
C7     C     0.17802   0.07985   0.90616   0.01267  Uiso   1.00
H3     H     0.16225   0.11958   0.90252   0.01267  Uiso   1.00
C8     C     0.24705   0.09921   0.88220   0.01267  Uiso   1.00
C9     C     0.27144   0.04890   0.89758   0.01267  Uiso   1.00
C10    C     0.29568   0.17324   0.86069   0.01267  Uiso   1.00
C11    C     0.34611   0.07483   0.91552   0.01267  Uiso   1.00
C12    C     0.36997   0.19665   0.86853   0.01267  Uiso   1.00
C13    C     0.39618   0.14823   0.89496   0.01267  Uiso   1.00
O1     O     0.23075   0.98581   0.90050   0.01267  Uiso   1.00
O2     O     0.27346   0.21432   0.84001   0.01267  Uiso   1.00
O3     O     0.45949   0.16941   0.90209   0.01267  Uiso   1.00
H4     H     0.14824   0.97908   0.93831   0.01267  Uiso   1.00
C14    C     0.41913   0.26602   0.87032   0.01267  Uiso   1.00
H5     H     0.47376   0.27989   0.88521   0.01267  Uiso   1.00
C15    C     0.36649   0.02755   0.96822   0.01267  Uiso   1.00
H6     H     0.32660   0.97351   0.98715   0.01267  Uiso   1.00
N2     N     0.40318   0.31661   0.85871   0.01267  Uiso   1.00
C16    C     0.44850   0.38659   0.88462   0.01267  Uiso   1.00
C17    C     0.51994   0.41473   0.91338   0.01267  Uiso   1.00
C18    C     0.42005   0.43112   0.88675   0.01267  Uiso   1.00
C19    C     0.56152   0.48520   0.95076   0.01267  Uiso   1.00
H7     H     0.54442   0.38258   0.91027   0.01267  Uiso   1.00
C20    C     0.46107   0.50132   0.92640   0.01267  Uiso   1.00
C21    C     0.53256   0.52935   0.96161   0.01267  Uiso   1.00
H8     H     0.43739   0.53429   0.92945   0.01267  Uiso   1.00
N3     N     0.43286   0.04483   0.00077   0.01267  Uiso   1.00
O4     O     0.05313   0.87824   0.99235   0.01267  Uiso   1.00
O5     O     0.35051   0.40231   0.84807   0.01267  Uiso   1.00
H9     H     0.33657   0.43751   0.85292   0.01267  Uiso   1.00
H10    H     0.35063   0.30095   0.84531   0.01267  Uiso   1.00
H11    H     0.46861   0.09685   0.97938   0.01267  Uiso   1.00
H12    H     0.02071   0.82988   0.01768   0.01267  Uiso   1.00
N4     N     0.84716   0.89973   0.09788   0.01267  Uiso   1.00
C22    C     0.79834   0.83326   0.09488   0.01267  Uiso   1.00
C23    C     0.72858   0.81217   0.11533   0.01267  Uiso   1.00
H13    H     0.81393   0.79397   0.06961   0.01267  Uiso   1.00
C24    C     0.70422   0.86223   0.13960   0.01267  Uiso   1.00
C25    C     0.68019   0.73860   0.09029   0.01267  Uiso   1.00
C26    C     0.62961   0.83686   0.14380   0.01267  Uiso   1.00
O6     O     0.74521   0.92515   0.15546   0.01267  Uiso   1.00
C27    C     0.60602   0.71549   0.08437   0.01267  Uiso   1.00
O7     O     0.70238   0.69682   0.07090   0.01267  Uiso   1.00
C28    C     0.60937   0.88664   0.15193   0.01267  Uiso   1.00
C29    C     0.57955   0.76345   0.12324   0.01267  Uiso   1.00
C30    C     0.55737   0.64752   0.04087   0.01267  Uiso   1.00
N5     N     0.54306   0.87128   0.15059   0.01267  Uiso   1.00
H14    H     0.64969   0.94107   0.15660   0.01267  Uiso   1.00
O8     O     0.51619   0.74106   0.13717   0.01267  Uiso   1.00
H15    H     0.50245   0.63317   0.03414   0.01267  Uiso   1.00
N6     N     0.57531   0.59895   0.00689   0.01267  Uiso   1.00
H16    H     0.50714   0.81877   0.15012   0.01267  Uiso   1.00
H17    H     0.62855   0.61769   0.02073   0.01267  Uiso   1.00
O9     O     0.92383   0.03607   0.04986   0.01267  Uiso   1.00
H18    H     0.95541   0.08459   0.02449   0.01267  Uiso   1.00
O10    O     0.63088   0.50823   0.97941   0.01267  Uiso   1.00
H19    H     0.65748   0.55804   0.99723   0.01267  Uiso   1.00
C31    C     0.51808   0.91687   0.12649   0.01267  Uiso   1.00
C32    C     0.56054   0.98812   0.09937   0.01267  Uiso   1.00
C33    C     0.44567   0.88911   0.12247   0.01267  Uiso   1.00
C34    C     0.53047   0.02918   0.06316   0.01267  Uiso   1.00
H20    H     0.61682   0.01176   0.10405   0.01267  Uiso   1.00
C35    C     0.41558   0.93004   0.08467   0.01267  Uiso   1.00
C36    C     0.45804   0.00088   0.05035   0.01267  Uiso   1.00
H21    H     0.35929   0.90643   0.07984   0.01267  Uiso   1.00
O11    O     0.40584   0.81943   0.15591   0.01267  Uiso   1.00
H22    H     0.35694   0.80557   0.14535   0.01267  Uiso   1.00
O12    O     0.57005   0.09911   0.03434   0.01267  Uiso   1.00
H23    H     0.61899   0.11327   0.04649   0.01267  Uiso   1.00
H24    H     0.82875   0.93475   0.11523   0.01267  Uiso   1.00
C37    C     0.97768   0.04046   0.52448   0.01267  Uiso   1.00
C38    C     0.00997   0.99969   0.50796   0.01267  Uiso   1.00
C39    C     0.08022   0.03077   0.46409   0.01267  Uiso   1.00
C40    C     0.12033   0.10252   0.43357   0.01267  Uiso   1.00
C41    C     0.08801   0.14314   0.44973   0.01267  Uiso   1.00
C42    C     0.01792   0.11211   0.49567   0.01267  Uiso   1.00
H25    H     0.98081   0.94406   0.53054   0.01267  Uiso   1.00
H26    H     0.11719   0.19880   0.42837   0.01267  Uiso   1.00
N7     N     0.18987   0.12883   0.39247   0.01267  Uiso   1.00
C43    C     0.23807   0.19523   0.37073   0.01267  Uiso   1.00
H27    H     0.22167   0.23445   0.37033   0.01267  Uiso   1.00
C44    C     0.30783   0.21621   0.35475   0.01267  Uiso   1.00
C45    C     0.33300   0.16646   0.36619   0.01267  Uiso   1.00
C46    C     0.35589   0.29073   0.34771   0.01267  Uiso   1.00
C47    C     0.40763   0.19236   0.38098   0.01267  Uiso   1.00
C48    C     0.43026   0.31471   0.36647   0.01267  Uiso   1.00
C49    C     0.45726   0.26623   0.37812   0.01267  Uiso   1.00
O13    O     0.29261   0.10322   0.36762   0.01267  Uiso   1.00
O14    O     0.33412   0.33229   0.33063   0.01267  Uiso   1.00
O15    O     0.52056   0.28847   0.38975   0.01267  Uiso   1.00
H28    H     0.20899   0.09412   0.39198   0.01267  Uiso   1.00
C50    C     0.47840   0.38377   0.39091   0.01267  Uiso   1.00
H29    H     0.53284   0.39758   0.41157   0.01267  Uiso   1.00
C51    C     0.42814   0.14377   0.41574   0.01267  Uiso   1.00
H30    H     0.38821   0.08927   0.42315   0.01267  Uiso   1.00
N8     N     0.46208   0.43445   0.39510   0.01267  Uiso   1.00
C52    C     0.50691   0.50363   0.43811   0.01267  Uiso   1.00
C53    C     0.57817   0.53090   0.47054   0.01267  Uiso   1.00
C54    C     0.47918   0.54862   0.45087   0.01267  Uiso   1.00
C55    C     0.61996   0.60052   0.51881   0.01267  Uiso   1.00
H31    H     0.60237   0.49857   0.46047   0.01267  Uiso   1.00
C56    C     0.52037   0.61800   0.50106   0.01267  Uiso   1.00
C57    C     0.59165   0.64509   0.53694   0.01267  Uiso   1.00
H32    H     0.49713   0.65131   0.50804   0.01267  Uiso   1.00
N9     N     0.49429   0.16052   0.44516   0.01267  Uiso   1.00
O16    O     0.11373   0.99281   0.44760   0.01267  Uiso   1.00
O17    O     0.40930   0.52149   0.41204   0.01267  Uiso   1.00
H33    H     0.39776   0.55850   0.41355   0.01267  Uiso   1.00
H34    H     0.40979   0.41881   0.37487   0.01267  Uiso   1.00
H35    H     0.52982   0.21305   0.43564   0.01267  Uiso   1.00
H36    H     0.08239   0.94449   0.47620   0.01267  Uiso   1.00
N10    N     0.90832   0.01477   0.56898   0.01267  Uiso   1.00
C58    C     0.85931   0.94874   0.58807   0.01267  Uiso   1.00
C59    C     0.79078   0.92937   0.62584   0.01267  Uiso   1.00
H37    H     0.87388   0.90839   0.56929   0.01267  Uiso   1.00
C60    C     0.76744   0.98052   0.64401   0.01267  Uiso   1.00
C61    C     0.74171   0.85535   0.62652   0.01267  Uiso   1.00
C62    C     0.69278   0.95585   0.64999   0.01267  Uiso   1.00
O18    O     0.80906   0.04339   0.64997   0.01267  Uiso   1.00
C63    C     0.66768   0.83258   0.63597   0.01267  Uiso   1.00
O19    O     0.76358   0.81320   0.61538   0.01267  Uiso   1.00
C64    C     0.67227   0.00518   0.63324   0.01267  Uiso   1.00
C65    C     0.64228   0.88217   0.65163   0.01267  Uiso   1.00
C66    C     0.61794   0.76387   0.61072   0.01267  Uiso   1.00
N11    N     0.60571   0.98957   0.62467   0.01267  Uiso   1.00
H38    H     0.71231   0.05953   0.62262   0.01267  Uiso   1.00
O20    O     0.57912   0.86145   0.66158   0.01267  Uiso   1.00
H39    H     0.56314   0.74998   0.61009   0.01267  Uiso   1.00
N12    N     0.63504   0.71433   0.58408   0.01267  Uiso   1.00
H40    H     0.56987   0.93713   0.63674   0.01267  Uiso   1.00
H41    H     0.68844   0.73311   0.58986   0.01267  Uiso   1.00
O21    O     0.98493   0.15082   0.51486   0.01267  Uiso   1.00
H42    H     0.01755   0.19929   0.49190   0.01267  Uiso   1.00
O22    O     0.68890   0.62239   0.55158   0.01267  Uiso   1.00
H43    H     0.71582   0.67217   0.57052   0.01267  Uiso   1.00
C67    C     0.58016   0.03416   0.58653   0.01267  Uiso   1.00
C68    C     0.62223   0.10545   0.55793   0.01267  Uiso   1.00
C69    C     0.50776   0.00555   0.57328   0.01267  Uiso   1.00
C70    C     0.59182   0.14568   0.51402   0.01267  Uiso   1.00
H44    H     0.67849   0.12970   0.56884   0.01267  Uiso   1.00
C71    C     0.47732   0.04578   0.52888   0.01267  Uiso   1.00
C72    C     0.51939   0.11668   0.49554   0.01267  Uiso   1.00
H45    H     0.42105   0.02147   0.51867   0.01267  Uiso   1.00
O23    O     0.46827   0.93568   0.60511   0.01267  Uiso   1.00
H46    H     0.41933   0.92160   0.59362   0.01267  Uiso   1.00
O24    O     0.63109   0.21539   0.48253   0.01267  Uiso   1.00
H47    H     0.67982   0.23084   0.50723   0.01267  Uiso   1.00
H48    H     0.89063   0.05036   0.58495   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      1.416   .     D
C1     C6      1.421   .     S
C1     N4      1.404   .     S
C2     C3      1.409   1_655 S
C2     H1      1.099   .     S
C3     C2      1.409   1_455 S
C3     C4      1.421   1_554 D
C3     O4      1.393   1_554 S
C4     C3      1.421   1_556 D
C4     C5      1.417   1_565 S
C4     N1      1.401   1_565 S
C5     C4      1.417   1_545 S
C5     C6      1.411   1_446 D
C5     H2      1.099   .     S
C6     C5      1.411   1_664 D
C6     O9      1.385   1_565 S
N1     C4      1.401   1_545 S
N1     C7      1.355   .     S
N1     H4      1.054   1_545 S
C7     H3      1.106   .     S
C7     C8      1.399   .     D
C8     C9      1.477   .     S
C8     C10     1.481   .     S
C9     C11     1.482   .     S
C9     O1      1.251   1_545 D
C10    C12     1.481   .     S
C10    O2      1.250   .     D
C11    C13     1.476   .     S
C11    C15     1.391   .     D
C12    C13     1.475   .     S
C12    C14     1.396   .     D
C13    O3      1.257   .     D
O1     C9      1.251   1_565 D
H4     N1      1.054   1_565 S
C14    H5      1.109   .     S
C14    N2      1.346   .     S
C15    H6      1.107   1_545 S
C15    N3      1.357   1_556 S
H6     C15     1.107   1_565 S
N2     C16     1.395   .     S
N2     H10     1.054   .     S
C16    C17     1.415   .     D
C16    C18     1.422   .     S
C17    C19     1.402   .     S
C17    H7      1.098   .     S
C18    C20     1.398   .     D
C18    O5      1.385   .     S
C19    C21     1.424   .     D
C19    O10     1.389   .     S
C20    C21     1.423   .     S
C20    H8      1.100   .     S
C21    N6      1.399   1_556 S
N3     C15     1.357   1_554 S
N3     H11     1.054   1_554 S
N3     C36     1.395   .     S
O4     C3      1.393   1_556 S
O4     H12     0.982   1_556 S
O5     H9      0.979   .     S
H11    N3      1.054   1_556 S
H12    O4      0.982   1_554 S
N4     C22     1.347   .     S
N4     H24     1.055   .     S
C22    C23     1.403   .     D
C22    H13     1.105   .     S
C23    C24     1.474   .     S
C23    C25     1.468   .     S
C24    C26     1.480   .     S
C24    O6      1.251   .     D
C25    C27     1.480   .     S
C25    O7      1.261   .     D
C26    C28     1.394   .     D
C26    C29     1.471   .     S
C27    C29     1.480   .     S
C27    C30     1.395   .     D
C28    N5      1.352   .     S
C28    H14     1.105   .     S
C29    O8      1.258   .     D
C30    H15     1.110   .     S
C30    N6      1.348   .     S
N5     H16     1.050   .     S
N5     C31     1.394   .     S
N6     C21     1.399   1_554 S
N6     H17     1.056   .     S
O9     C6      1.385   1_545 S
O9     H18     0.981   .     S
O10    H19     0.978   .     S
C31    C32     1.416   .     S
C31    C33     1.426   .     D
C32    C34     1.403   1_565 D
C32    H20     1.103   1_565 S
C33    C35     1.402   .     S
C33    O11     1.388   .     S
C34    C32     1.403   1_545 D
C34    C36     1.426   .     S
C34    O12     1.387   .     S
H20    C32     1.103   1_545 S
C35    C36     1.416   1_565 D
C35    H21     1.104   .     S
C36    C35     1.416   1_545 D
O11    H22     0.984   .     S
O12    H23     0.984   .     S
C37    C38     1.419   1_645 D
C37    C42     1.420   1_655 S
C37    N10     1.404   .     S
C38    C37     1.419   1_465 D
C38    C39     1.410   1_565 S
C38    H25     1.100   1_455 S
C39    C38     1.410   1_545 S
C39    C40     1.423   .     D
C39    O16     1.386   1_545 S
C40    C41     1.416   .     S
C40    N7      1.401   .     S
C41    C42     1.410   .     D
C41    H26     1.099   .     S
C42    C37     1.420   1_455 S
C42    O21     1.392   1_455 S
H25    C38     1.100   1_655 S
N7     C43     1.353   .     S
N7     H28     1.055   .     S
C43    H27     1.105   .     S
C43    C44     1.401   .     D
C44    C45     1.476   .     S
C44    C46     1.479   .     S
C45    C47     1.480   .     S
C45    O13     1.252   .     D
C46    C48     1.484   .     S
C46    O14     1.250   .     D
C47    C49     1.473   .     S
C47    C51     1.394   .     D
C48    C49     1.481   .     S
C48    C50     1.392   .     D
C49    O15     1.254   .     D
C50    H29     1.109   .     S
C50    N8      1.351   .     S
C51    H30     1.106   .     S
C51    N9      1.352   .     S
N8     C52     1.396   .     S
N8     H34     1.053   .     S
C52    C53     1.417   .     D
C52    C54     1.420   .     S
C53    C55     1.401   .     S
C53    H31     1.098   .     S
C54    C56     1.398   .     D
C54    O17     1.396   .     S
C55    C57     1.424   .     D
C55    O22     1.388   .     S
C56    C57     1.421   .     S
C56    H32     1.099   .     S
C57    N12     1.398   .     S
N9     H35     1.052   .     S
N9     C72     1.393   .     S
O16    C39     1.386   1_565 S
O16    H36     0.981   .     S
O17    H33     0.981   .     S
N10    C58     1.350   1_545 S
N10    H48     1.054   .     S
C58    N10     1.350   1_565 S
C58    C59     1.403   .     D
C58    H37     1.106   .     S
C59    C60     1.477   .     S
C59    C61     1.473   .     S
C60    C62     1.484   .     S
C60    O18     1.250   1_565 D
C61    C63     1.480   .     S
C61    O19     1.259   .     D
C62    C64     1.393   1_565 D
C62    C65     1.474   .     S
O18    C60     1.250   1_545 D
C63    C65     1.477   .     S
C63    C66     1.395   .     D
C64    C62     1.393   1_545 D
C64    N11     1.356   1_545 S
C64    H38     1.106   .     S
C65    O20     1.258   .     D
C66    H39     1.110   .     S
C66    N12     1.349   .     S
N11    C64     1.356   1_565 S
N11    H40     1.053   .     S
N11    C67     1.397   1_565 S
N12    H41     1.057   .     S
O21    C42     1.392   1_655 S
O21    H42     0.982   1_655 S
H42    O21     0.982   1_455 S
O22    H43     0.979   .     S
C67    N11     1.397   1_545 S
C67    C68     1.417   .     S
C67    C69     1.425   .     D
C68    C70     1.402   .     D
C68    H44     1.103   .     S
C69    C71     1.404   .     S
C69    O23     1.389   1_545 S
C70    C72     1.427   .     S
C70    O24     1.385   .     S
C71    C72     1.415   .     D
C71    H45     1.103   .     S
O23    C69     1.389   1_565 S
O23    H46     0.984   .     S
O24    H47     0.983   .     S
