# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

# Crystal structures of 9TBAE and its photodimer as modeled with 
# density functional theory using the B86bPBE-XDM functional. 

data_9TBAE_Monomer
_audit_creation_method FINDSYM

_cell_length_a    9.1260340000
_cell_length_b    16.9251300000
_cell_length_c    11.8896390000
_cell_angle_alpha 90.0000000000
_cell_angle_beta  128.8513010000
_cell_angle_gamma 90.0000000000
_cell_volume      1430.1963427785

_symmetry_space_group_name_H-M "P 1 21/c 1"
_symmetry_Int_Tables_number 14
_space_group.reference_setting '014:-P 2ybc'
_space_group.transform_Pp_abc a,b,c;0,0,0

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_fract_symmform
C1  C   4 e 0.25109  0.00558  0.16532  1.00000 Dx,Dy,Dz 
H1  H   4 e 0.15619  0.05610  0.11885  1.00000 Dx,Dy,Dz 
C2  C   4 e 0.32395  -0.02219 0.29947  1.00000 Dx,Dy,Dz 
H2  H   4 e 0.28689  0.00584  0.36101  1.00000 Dx,Dy,Dz 
C3  C   4 e 0.44762  -0.08815 0.35896  1.00000 Dx,Dy,Dz 
H3  H   4 e 0.50168  0.88933  0.46436  1.00000 Dx,Dy,Dz 
C4  C   4 e 0.49511  0.87513  0.28303  1.00000 Dx,Dy,Dz 
H4  H   4 e 0.58923  0.82443  0.32949  1.00000 Dx,Dy,Dz 
C5  C   4 e 0.42161  -0.09835 0.14272  1.00000 Dx,Dy,Dz 
C6  C   4 e 0.46674  0.86547  0.06139  1.00000 Dx,Dy,Dz 
C7  C   4 e 0.38949  0.89232  -0.07783 1.00000 Dx,Dy,Dz 
C8  C   4 e 0.42561  0.85503  0.83432  1.00000 Dx,Dy,Dz 
H5  H   4 e 0.51593  0.80309  0.87503  1.00000 Dx,Dy,Dz 
C9  C   4 e 0.34831  0.88336  0.69935  1.00000 Dx,Dy,Dz 
H6  H   4 e 0.37897  0.85352  0.63538  1.00000 Dx,Dy,Dz 
C10 C   4 e 0.23195  -0.04853 0.64475  1.00000 Dx,Dy,Dz 
H7  H   4 e 0.17667  -0.02510 0.53957  1.00000 Dx,Dy,Dz 
C11 C   4 e 0.19233  -0.01124 0.72516  1.00000 Dx,Dy,Dz 
H8  H   4 e 0.10662  0.04198  0.68581  1.00000 Dx,Dy,Dz 
C12 C   4 e 0.26657  -0.03975 0.86445  1.00000 Dx,Dy,Dz 
C13 C   4 e 0.22412  -0.00319 -0.05375 1.00000 Dx,Dy,Dz 
H9  H   4 e 0.13325  0.04860  -0.09739 1.00000 Dx,Dy,Dz 
C14 C   4 e 0.29645  -0.03112 0.08275  1.00000 Dx,Dy,Dz 
C15 C   4 e 0.59795  0.79595  0.12429  1.00000 Dx,Dy,Dz 
O1  O   4 e 0.54800  0.72849  0.12139  1.00000 Dx,Dy,Dz 
O2  O   4 e 0.77396  0.81802  0.18360  1.00000 Dx,Dy,Dz 
C16 C   4 e -0.06639 0.75969  0.25946  1.00000 Dx,Dy,Dz 
C17 C   4 e 0.09498  0.80923  0.29179  1.00000 Dx,Dy,Dz 
H10 H   4 e 0.06766  0.82810  0.19199  1.00000 Dx,Dy,Dz 
H11 H   4 e 0.22528  0.77484  0.35562  1.00000 Dx,Dy,Dz 
H12 H   4 e 0.11670  0.86187  0.35430  1.00000 Dx,Dy,Dz 
C18 C   4 e -0.02853 0.73308  0.39802  1.00000 Dx,Dy,Dz 
H13 H   4 e 0.00421  0.78389  0.46747  1.00000 Dx,Dy,Dz 
H14 H   4 e 0.09406  0.69371  0.45783  1.00000 Dx,Dy,Dz 
H15 H   4 e 0.85072  0.70107  0.37457  1.00000 Dx,Dy,Dz 
C19 C   4 e 0.89140  0.69099  0.16030  1.00000 Dx,Dy,Dz 
H16 H   4 e 0.79171  0.64927  0.14899  1.00000 Dx,Dy,Dz 
H17 H   4 e 0.02282  0.65982  0.20502  1.00000 Dx,Dy,Dz 
H18 H   4 e 0.83490  0.71291  0.05329  1.00000 Dx,Dy,Dz 
################################

data_9TBAE_proto_SSRD
_audit_creation_method FINDSYM

_cell_length_a    9.1260340000
_cell_length_b    16.9251300000
_cell_length_c    11.8896390000
_cell_angle_alpha 90.0000000000
_cell_angle_beta  128.8513010000
_cell_angle_gamma 90.0000000000
_cell_volume      1430.1963427785

_symmetry_space_group_name_H-M "P 1 21/c 1"
_symmetry_Int_Tables_number 14
_space_group.reference_setting '014:-P 2ybc'
_space_group.transform_Pp_abc a,b,c;0,0,0

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_fract_symmform
C1  C   4 e 0.21499  0.01999  0.06475 1.00000 Dx,Dy,Dz 
H1  H   4 e 0.12719  0.07222  0.01291 1.00000 Dx,Dy,Dz 
C2  C   4 e 0.24089  -0.01351 0.18316 1.00000 Dx,Dy,Dz 
H2  H   4 e 0.17234  0.01252  0.22323 1.00000 Dx,Dy,Dz 
C3  C   4 e 0.35479  -0.07994 0.24968 1.00000 Dx,Dy,Dz 
H3  H   4 e 0.37657  0.89343  0.34244 1.00000 Dx,Dy,Dz 
C4  C   4 e 0.44457  0.88812  0.19911 1.00000 Dx,Dy,Dz 
H4  H   4 e 0.53538  0.83698  0.25327 1.00000 Dx,Dy,Dz 
C5  C   4 e 0.42345  -0.07707 0.08335 1.00000 Dx,Dy,Dz 
C6  C   4 e 0.54457  -0.09780 0.04030 1.00000 Dx,Dy,Dz 
C7  C   4 e 0.42257  -0.09664 0.87636 1.00000 Dx,Dy,Dz 
C8  C   4 e 0.43793  0.84833  0.79707 1.00000 Dx,Dy,Dz 
H5  H   4 e 0.52905  0.79704  0.85015 1.00000 Dx,Dy,Dz 
C9  C   4 e 0.33907  0.85845  0.64934 1.00000 Dx,Dy,Dz 
H6  H   4 e 0.35494  0.81516  0.59026 1.00000 Dx,Dy,Dz 
C10 C   4 e 0.22658  -0.07499 0.58100 1.00000 Dx,Dy,Dz 
H7  H   4 e 0.15491  -0.06490 0.46677 1.00000 Dx,Dy,Dz 
C11 C   4 e 0.20871  -0.02036 0.65948 1.00000 Dx,Dy,Dz 
H8  H   4 e 0.12492  0.03272  0.60711 1.00000 Dx,Dy,Dz 
C12 C   4 e 0.30383  -0.03109 0.80662 1.00000 Dx,Dy,Dz 
C13 C   4 e 0.29366  0.02902  0.89520 1.00000 Dx,Dy,Dz 
H9  H   4 e 0.15983  0.06051  0.82521 1.00000 Dx,Dy,Dz 
C14 C   4 e 0.30522  -0.01120 0.01400 1.00000 Dx,Dy,Dz 
C15 C   4 e 0.62792  0.81884  0.09304 1.00000 Dx,Dy,Dz 
O1  O   4 e 0.53139  0.76232  0.07335 1.00000 Dx,Dy,Dz 
O2  O   4 e 0.81041  0.81529  0.15556 1.00000 Dx,Dy,Dz 
C16 C   4 e -0.07952 0.73990  0.21657 1.00000 Dx,Dy,Dz 
C17 C   4 e 0.11169  0.76711  0.26753 1.00000 Dx,Dy,Dz 
H10 H   4 e 0.10603  0.78478  0.17622 1.00000 Dx,Dy,Dz 
H11 H   4 e 0.21488  0.71988  0.32646 1.00000 Dx,Dy,Dz 
H12 H   4 e 0.15996  0.81761  0.34053 1.00000 Dx,Dy,Dz 
C18 C   4 e -0.07142 0.71352  0.34306 1.00000 Dx,Dy,Dz 
H13 H   4 e -0.01843 0.76156  0.42177 1.00000 Dx,Dy,Dz 
H14 H   4 e 0.02748  0.66394  0.39797 1.00000 Dx,Dy,Dz 
H15 H   4 e 0.79053  0.69436  0.30694 1.00000 Dx,Dy,Dz 
C19 C   4 e 0.83789  0.67675  0.09970 1.00000 Dx,Dy,Dz 
H16 H   4 e 0.70483  0.65350  0.06768 1.00000 Dx,Dy,Dz 
H17 H   4 e -0.06029 0.62822  0.14164 1.00000 Dx,Dy,Dz 
H18 H   4 e 0.81582  0.70056  0.00432 1.00000 Dx,Dy,Dz 
################################

data_9TBAE_SSRD
_audit_creation_method FINDSYM

_cell_length_a    9.6710654183
_cell_length_b    15.6829690000
_cell_length_c    11.6826050000
_cell_angle_alpha 90.0000000000
_cell_angle_beta  126.7080161853
_cell_angle_gamma 90.0000000000
_cell_volume      1420.5282028968

_symmetry_space_group_name_H-M "P 1 21/c 1"
_symmetry_Int_Tables_number 14
_space_group.reference_setting '014:-P 2ybc'
_space_group.transform_Pp_abc a,b,c;0,0,0

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_fract_symmform
C1  C   4 e 0.22530  0.00127  0.15579  1.00000 Dx,Dy,Dz 
H1  H   4 e 0.12961  -0.04941 0.11404  1.00000 Dx,Dy,Dz 
C2  C   4 e 0.25434  0.04313  0.06667  1.00000 Dx,Dy,Dz 
H2  H   4 e 0.18014  0.02568  -0.04566 1.00000 Dx,Dy,Dz 
C3  C   4 e 0.38065  0.10617  0.12262  1.00000 Dx,Dy,Dz 
H3  H   4 e 0.40680  0.13869  0.05514  1.00000 Dx,Dy,Dz 
C4  C   4 e 0.47474  0.12788  0.26660  1.00000 Dx,Dy,Dz 
H4  H   4 e 0.57428  0.17643  0.30992  1.00000 Dx,Dy,Dz 
C5  C   4 e 0.44560  0.08700  0.35620  1.00000 Dx,Dy,Dz 
C6  C   4 e 0.55419  0.10250  0.51727  1.00000 Dx,Dy,Dz 
C7  C   4 e 0.43373  0.10024  0.56108  1.00000 Dx,Dy,Dz 
C8  C   4 e 0.44475  0.15721  0.65755  1.00000 Dx,Dy,Dz 
H5  H   4 e 0.53903  0.20848  0.70236  1.00000 Dx,Dy,Dz 
C9  C   4 e 0.33603  0.14978  0.69817  1.00000 Dx,Dy,Dz 
H6  H   4 e 0.34831  0.19521  0.77389  1.00000 Dx,Dy,Dz 
C10 C   4 e 0.21661  0.08363  0.64357  1.00000 Dx,Dy,Dz 
H7  H   4 e 0.13334  0.07641  0.67691  1.00000 Dx,Dy,Dz 
C11 C   4 e 0.20499  0.02613  0.54717  1.00000 Dx,Dy,Dz 
H8  H   4 e 0.11436  -0.02676 0.50611  1.00000 Dx,Dy,Dz 
C12 C   4 e 0.31160  0.03434  0.50459  1.00000 Dx,Dy,Dz 
C13 C   4 e 0.30272  -0.02693 0.40122  1.00000 Dx,Dy,Dz 
H9  H   4 e 0.17797  -0.05927 0.34003  1.00000 Dx,Dy,Dz 
C14 C   4 e 0.32139  0.02208  0.30031  1.00000 Dx,Dy,Dz 
C15 C   4 e 0.63594  0.19224  0.55202  1.00000 Dx,Dy,Dz 
O1  O   4 e 0.54857  0.25507  0.48836  1.00000 Dx,Dy,Dz 
O2  O   4 e 0.80536  0.19365  0.65768  1.00000 Dx,Dy,Dz 
C16 C   4 e -0.09056 0.27426  0.69726  1.00000 Dx,Dy,Dz 
C17 C   4 e 0.08684  0.24626  0.82576  1.00000 Dx,Dy,Dz 
H10 H   4 e 0.08563  0.22968  -0.08379 1.00000 Dx,Dy,Dz 
H11 H   4 e 0.17949  0.29810  0.85928  1.00000 Dx,Dy,Dz 
H12 H   4 e 0.13203  0.19096  0.79949  1.00000 Dx,Dy,Dz 
C18 C   4 e -0.08724 0.29904  0.57267  1.00000 Dx,Dy,Dz 
H13 H   4 e -0.03805 0.24603  0.54517  1.00000 Dx,Dy,Dz 
H14 H   4 e 0.00112  0.35303  0.60478  1.00000 Dx,Dy,Dz 
H15 H   4 e 0.78489  0.31794  0.47872  1.00000 Dx,Dy,Dz 
C19 C   4 e 0.83963  0.34514  0.73913  1.00000 Dx,Dy,Dz 
H16 H   4 e 0.71573  0.36989  0.64842  1.00000 Dx,Dy,Dz 
H17 H   4 e -0.06575 0.39715  0.78653  1.00000 Dx,Dy,Dz 
H18 H   4 e 0.82673  0.32281  0.82125  1.00000 Dx,Dy,Dz 
################################

data_9TBAE_proto_Monomer
_audit_creation_method FINDSYM

_cell_length_a    9.6710654183
_cell_length_b    15.6829690000
_cell_length_c    11.6826050000
_cell_angle_alpha 90.0000000000
_cell_angle_beta  126.7080161853
_cell_angle_gamma 90.0000000000
_cell_volume      1420.5282028968

_symmetry_space_group_name_H-M "P 1 21/c 1"
_symmetry_Int_Tables_number 14
_space_group.reference_setting '014:-P 2ybc'
_space_group.transform_Pp_abc a,b,c;0,0,0

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_fract_symmform
C1  C   4 e 0.24751  0.00317  0.08420  1.00000 Dx,Dy,Dz 
H1  H   4 e 0.14790  -0.04582 0.03330  1.00000 Dx,Dy,Dz 
C2  C   4 e 0.32449  0.03015  0.02327  1.00000 Dx,Dy,Dz 
H2  H   4 e 0.28699  0.00305  -0.07737 1.00000 Dx,Dy,Dz 
C3  C   4 e 0.45417  0.09401  0.09108  1.00000 Dx,Dy,Dz 
H3  H   4 e 0.51151  0.11643  0.04002  1.00000 Dx,Dy,Dz 
C4  C   4 e 0.50566  0.12831  0.21899  1.00000 Dx,Dy,Dz 
H4  H   4 e 0.60569  0.17683  0.26998  1.00000 Dx,Dy,Dz 
C5  C   4 e 0.43026  0.10199  0.28707  1.00000 Dx,Dy,Dz 
C6  C   4 e 0.48158  0.13492  0.41959  1.00000 Dx,Dy,Dz 
C7  C   4 e 0.40200  0.10751  0.48227  1.00000 Dx,Dy,Dz 
C8  C   4 e 0.44336  0.14129  0.61257  1.00000 Dx,Dy,Dz 
H5  H   4 e 0.54254  0.19004  0.66891  1.00000 Dx,Dy,Dz 
C9  C   4 e 0.36122  0.11316  0.66888  1.00000 Dx,Dy,Dz 
H6  H   4 e 0.39607  0.14081  0.76806  1.00000 Dx,Dy,Dz 
C10 C   4 e 0.23447  0.04819  0.59978  1.00000 Dx,Dy,Dz 
H7  H   4 e 0.17508  0.02428  0.64846  1.00000 Dx,Dy,Dz 
C11 C   4 e 0.18933  0.01442  0.47367  1.00000 Dx,Dy,Dz 
H8  H   4 e 0.09422  -0.03629 0.42054  1.00000 Dx,Dy,Dz 
C12 C   4 e 0.26858  0.04330  0.41003  1.00000 Dx,Dy,Dz 
C13 C   4 e 0.21935  0.01060  0.27949  1.00000 Dx,Dy,Dz 
H9  H   4 e 0.11976  -0.03818 0.22660  1.00000 Dx,Dy,Dz 
C14 C   4 e 0.29651  0.03798  0.21635  1.00000 Dx,Dy,Dz 
C15 C   4 e 0.61476  0.20473  0.48695  1.00000 Dx,Dy,Dz 
O1  O   4 e 0.58267  0.27693  0.43798  1.00000 Dx,Dy,Dz 
O2  O   4 e 0.76966  0.17896  0.60162  1.00000 Dx,Dy,Dz 
C16 C   4 e -0.07846 0.23904  0.67551  1.00000 Dx,Dy,Dz 
C17 C   4 e 0.06458  0.18630  0.80046  1.00000 Dx,Dy,Dz 
H10 H   4 e 0.03245  0.16817  0.87258  1.00000 Dx,Dy,Dz 
H11 H   4 e 0.18406  0.22362  0.86183  1.00000 Dx,Dy,Dz 
H12 H   4 e 0.08944  0.12828  0.76330  1.00000 Dx,Dy,Dz 
C18 C   4 e -0.03366 0.26109  0.57410  1.00000 Dx,Dy,Dz 
H13 H   4 e -0.00744 0.20315  0.53756  1.00000 Dx,Dy,Dz 
H14 H   4 e 0.08391  0.30005  0.63136  1.00000 Dx,Dy,Dz 
H15 H   4 e 0.86257  0.29725  0.48177  1.00000 Dx,Dy,Dz 
C19 C   4 e 0.88458  0.31764  0.72961  1.00000 Dx,Dy,Dz 
H16 H   4 e 0.79305  0.36047  0.64278  1.00000 Dx,Dy,Dz 
H17 H   4 e 0.00561  0.35200  0.80391  1.00000 Dx,Dy,Dz 
H18 H   4 e 0.83399  0.29896  0.78837  1.00000 Dx,Dy,Dz 
################################

data_9TBAE_SGD
_audit_creation_method FINDSYM

_cell_length_a    9.1159502651
_cell_length_b    9.4652700394
_cell_length_c    10.2374112010
_cell_angle_alpha 107.9392182853
_cell_angle_beta  97.1199382904
_cell_angle_gamma 118.1415530492
_cell_volume      701.8484938091

_symmetry_space_group_name_H-M "P -1"
_symmetry_Int_Tables_number 2
_space_group.reference_setting '002:-P 1'
_space_group.transform_Pp_abc a,b,c;0,0,0

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_fract_symmform
C1  C   2 i 0.27854  0.24843  0.37554  1.00000 Dx,Dy,Dz 
H1  H   2 i 0.26640  0.35542  0.36962  1.00000 Dx,Dy,Dz 
C2  C   2 i 0.43423  0.25587  0.37188  1.00000 Dx,Dy,Dz 
H2  H   2 i 0.54119  0.36899  0.36518  1.00000 Dx,Dy,Dz 
C3  C   2 i 0.45301  0.11989  0.37743  1.00000 Dx,Dy,Dz 
H3  H   2 i 0.57437  0.12627  0.37261  1.00000 Dx,Dy,Dz 
C4  C   2 i 0.31831  -0.01946 0.39419  1.00000 Dx,Dy,Dz 
H4  H   2 i 0.33331  0.87604  0.40311  1.00000 Dx,Dy,Dz 
C5  C   2 i 0.16534  -0.02361 0.40399  1.00000 Dx,Dy,Dz 
C6  C   2 i 0.71756  0.59249  0.26691  1.00000 Dx,Dy,Dz 
H5  H   2 i 0.74512  0.49790  0.28329  1.00000 Dx,Dy,Dz 
C7  C   2 i 0.55246  0.53632  0.18205  1.00000 Dx,Dy,Dz 
H6  H   2 i 0.44956  0.39663  0.12997  1.00000 Dx,Dy,Dz 
C8  C   2 i 0.52042  0.66005  0.16349  1.00000 Dx,Dy,Dz 
H7  H   2 i 0.39235  0.61685  0.09605  1.00000 Dx,Dy,Dz 
C9  C   2 i 0.65321  0.83870  0.22814  1.00000 Dx,Dy,Dz 
H8  H   2 i 0.62546  -0.06689 0.21177  1.00000 Dx,Dy,Dz 
C10 C   2 i 0.81851  0.89573  0.31400  1.00000 Dx,Dy,Dz 
C11 C   2 i -0.03223 0.09007  0.39575  1.00000 Dx,Dy,Dz 
C12 C   2 i 0.14115  0.10667  0.38799  1.00000 Dx,Dy,Dz 
C13 C   2 i 0.02437  0.83752  0.43593  1.00000 Dx,Dy,Dz 
H9  H   2 i 0.04517  0.72961  0.42069  1.00000 Dx,Dy,Dz 
C14 C   2 i 0.84929  0.77121  0.33487  1.00000 Dx,Dy,Dz 
C15 C   2 i -0.07254 0.19521  0.32439  1.00000 Dx,Dy,Dz 
O1  O   2 i 0.87136  0.28656  0.37565  1.00000 Dx,Dy,Dz 
O2  O   2 i -0.04432 0.16439  0.19612  1.00000 Dx,Dy,Dz 
C16 C   2 i -0.06541 0.25358  0.10437  1.00000 Dx,Dy,Dz 
C17 C   2 i 0.74034  0.18492  0.04632  1.00000 Dx,Dy,Dz 
H10 H   2 i 0.66350  0.04072  -0.01167 1.00000 Dx,Dy,Dz 
H11 H   2 i 0.72253  0.23787  -0.03150 1.00000 Dx,Dy,Dz 
H12 H   2 i 0.68975  0.22376  0.13306  1.00000 Dx,Dy,Dz 
C18 C   2 i 0.05012  0.45328  0.19173  1.00000 Dx,Dy,Dz 
H13 H   2 i 0.00975  0.49700  0.28415  1.00000 Dx,Dy,Dz 
H14 H   2 i 0.04083  0.51807  0.12159  1.00000 Dx,Dy,Dz 
H15 H   2 i 0.18810  0.49604  0.23145  1.00000 Dx,Dy,Dz 
C19 C   2 i 0.00072  0.19456  -0.01794 1.00000 Dx,Dy,Dz 
H16 H   2 i 0.13699  0.23388  0.02452  1.00000 Dx,Dy,Dz 
H17 H   2 i -0.00435 0.25554  -0.09220 1.00000 Dx,Dy,Dz 
H18 H   2 i -0.07982 0.05133  -0.08062 1.00000 Dx,Dy,Dz 
################################

data_9TBAE_PRD
_audit_creation_method FINDSYM

_cell_length_a    9.6301873848
_cell_length_b    15.6907600775
_cell_length_c    11.7329705880
_cell_angle_alpha 90.0000000000
_cell_angle_beta  126.4176230274
_cell_angle_gamma 90.0000000000
_cell_volume      1426.6806357417

_symmetry_space_group_name_H-M "P 1 21/c 1"
_symmetry_Int_Tables_number 14
_space_group.reference_setting '014:-P 2ybc'
_space_group.transform_Pp_abc a,b,c;0,0,0

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_fract_symmform
C1  C   4 e 0.53229  0.36747 0.23108  1.00000 Dx,Dy,Dz 
H1  H   4 e 0.43545  0.31756 0.18864  1.00000 Dx,Dy,Dz 
C2  C   4 e 0.62700  0.38811 0.37438  1.00000 Dx,Dy,Dz 
H2  H   4 e 0.60336  0.35362 0.44181  1.00000 Dx,Dy,Dz 
C3  C   4 e 0.74996  0.45281 0.42947  1.00000 Dx,Dy,Dz 
H3  H   4 e 0.82400  0.46975 0.54115  1.00000 Dx,Dy,Dz 
C4  C   4 e 0.77630  0.49677 0.34052  1.00000 Dx,Dy,Dz 
H4  H   4 e 0.86956  0.54863 0.38193  1.00000 Dx,Dy,Dz 
C5  C   4 e 0.68021  0.47669 0.19681  1.00000 Dx,Dy,Dz 
C6  C   4 e 0.79077  0.47909 -0.05373 1.00000 Dx,Dy,Dz 
H5  H   4 e 0.88065  0.53235 -0.01236 1.00000 Dx,Dy,Dz 
C7  C   4 e 0.77687  0.42406 0.84669  1.00000 Dx,Dy,Dz 
H6  H   4 e 0.85751  0.43369 0.81099  1.00000 Dx,Dy,Dz 
C8  C   4 e 0.65788  0.35766 0.79143  1.00000 Dx,Dy,Dz 
H7  H   4 e 0.64363  0.31438 0.71287  1.00000 Dx,Dy,Dz 
C9  C   4 e 0.55204  0.34740 0.83490  1.00000 Dx,Dy,Dz 
H8  H   4 e 0.45726  0.29634 0.78919  1.00000 Dx,Dy,Dz 
C10 C   4 e 0.56563  0.40176 -0.06522 1.00000 Dx,Dy,Dz 
C11 C   4 e 0.44737  0.39699 -0.01890 1.00000 Dx,Dy,Dz 
C12 C   4 e 0.55787  0.41082 0.14137  1.00000 Dx,Dy,Dz 
C13 C   4 e 0.69666  0.52750 0.09648  1.00000 Dx,Dy,Dz 
H9  H   4 e 0.82125  0.55997 0.15654  1.00000 Dx,Dy,Dz 
C14 C   4 e 0.68685  0.46808 -0.00865 1.00000 Dx,Dy,Dz 
C15 C   4 e 0.36594  0.30711 -0.05558 1.00000 Dx,Dy,Dz 
O1  O   4 e 0.45327  0.24385 0.00471  1.00000 Dx,Dy,Dz 
O2  O   4 e 0.19642  0.30637 0.84047  1.00000 Dx,Dy,Dz 
C16 C   4 e 0.09104  0.22597 0.79629  1.00000 Dx,Dy,Dz 
C17 C   4 e 0.08544  0.19772 -0.08217 1.00000 Dx,Dy,Dz 
H10 H   4 e 0.03793  0.24967 -0.05120 1.00000 Dx,Dy,Dz 
H11 H   4 e 0.21245  0.17687 0.00964  1.00000 Dx,Dy,Dz 
H12 H   4 e -0.00504 0.14429 0.88216  1.00000 Dx,Dy,Dz 
C18 C   4 e 0.16091  0.15696 0.75138  1.00000 Dx,Dy,Dz 
H13 H   4 e 0.28202  0.12961 0.84075  1.00000 Dx,Dy,Dz 
H14 H   4 e 0.18002  0.18225 0.67450  1.00000 Dx,Dy,Dz 
H15 H   4 e 0.06347  0.10642 0.69783  1.00000 Dx,Dy,Dz 
C19 C   4 e -0.08491 0.25623 0.66997  1.00000 Dx,Dy,Dz 
H16 H   4 e 0.86974  0.30972 0.69973  1.00000 Dx,Dy,Dz 
H17 H   4 e 0.82079  0.20457 0.63123  1.00000 Dx,Dy,Dz 
H18 H   4 e -0.08009 0.27659 0.58308  1.00000 Dx,Dy,Dz 
################################

data_9TBAE_SSRD_Pccn
_audit_creation_method FINDSYM

_cell_length_a    15.6757044721
_cell_length_b    11.8175873439
_cell_length_c    15.5559642056
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 90.0000000000
_cell_volume      2881.7269185290

_symmetry_space_group_name_H-M "P 21/c 21/c 2/n"
_symmetry_Int_Tables_number 56
_space_group.reference_setting '056:-P 2ab 2ac'
_space_group.transform_Pp_abc a,b,c;0,0,0

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y,-z+1/2
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y+1/2,z
5 -x,-y,-z
6 -x+1/2,y,z+1/2
7 x,-y+1/2,z+1/2
8 x+1/2,y+1/2,-z

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_fract_symmform
C1  C   8 e 0.87685  0.30057  -0.07007 1.00000 Dx,Dy,Dz 
C2  C   8 e -0.05722 0.29878  0.86992  1.00000 Dx,Dy,Dz 
C3  C   8 e -0.00885 0.20080  0.85915  1.00000 Dx,Dy,Dz 
C4  C   8 e -0.02569 0.10461  -0.09181 1.00000 Dx,Dy,Dz 
C5  C   8 e -0.09243 0.10600  -0.03173 1.00000 Dx,Dy,Dz 
C6  C   8 e 0.85963  0.20419  -0.02144 1.00000 Dx,Dy,Dz 
C7  C   8 e 0.89657  0.00122  0.02471  1.00000 Dx,Dy,Dz 
C8  C   8 e -0.09390 0.89663  -0.03223 1.00000 Dx,Dy,Dz 
C9  C   8 e -0.02723 0.89700  -0.09240 1.00000 Dx,Dy,Dz 
C10 C   8 e 0.02891  0.00012  -0.09800 1.00000 Dx,Dy,Dz 
C11 C   8 e -0.01170 0.80087  0.85806  1.00000 Dx,Dy,Dz 
C12 C   8 e -0.06132 0.70391  0.86843  1.00000 Dx,Dy,Dz 
C13 C   8 e 0.87287  0.70305  -0.07142 1.00000 Dx,Dy,Dz 
C14 C   8 e 0.85704  0.79935  -0.02222 1.00000 Dx,Dy,Dz 
C15 C   8 e 0.80551  0.00241  0.06288  1.00000 Dx,Dy,Dz 
O1  O   8 e 0.74285  0.00060  0.01641  1.00000 Dx,Dy,Dz 
O2  O   8 e 0.80314  0.00584  0.14874  1.00000 Dx,Dy,Dz 
C16 C   8 e 0.72013  0.00480  0.19746  1.00000 Dx,Dy,Dz 
C17 C   8 e 0.67246  0.89496  0.17959  1.00000 Dx,Dy,Dz 
C18 C   8 e 0.66712  0.10864  0.17490  1.00000 Dx,Dy,Dz 
C19 C   8 e 0.75048  0.00991  0.29017  1.00000 Dx,Dy,Dz 
H1  H   8 e 0.83911  0.37658  -0.05984 1.00000 Dx,Dy,Dz 
H2  H   8 e -0.04271 0.37417  0.83235  1.00000 Dx,Dy,Dz 
H3  H   8 e 0.04405  0.19952  0.81378  1.00000 Dx,Dy,Dz 
H4  H   8 e 0.80884  0.20683  0.02609  1.00000 Dx,Dy,Dz 
H5  H   8 e 0.06246  -0.00004 0.84048  1.00000 Dx,Dy,Dz 
H6  H   8 e 0.04115  0.80141  0.81263  1.00000 Dx,Dy,Dz 
H7  H   8 e -0.04781 0.62851  0.83049  1.00000 Dx,Dy,Dz 
H8  H   8 e 0.83418  0.62779  -0.06150 1.00000 Dx,Dy,Dz 
H9  H   8 e 0.80638  0.79749  0.02546  1.00000 Dx,Dy,Dz 
H10 H   8 e 0.61898  0.88864  0.22482  1.00000 Dx,Dy,Dz 
H11 H   8 e 0.71405  0.82191  0.19119  1.00000 Dx,Dy,Dz 
H12 H   8 e 0.64759  0.89125  0.11401  1.00000 Dx,Dy,Dz 
H13 H   8 e 0.64142  0.10481  0.10968  1.00000 Dx,Dy,Dz 
H14 H   8 e 0.70497  0.18608  0.18235  1.00000 Dx,Dy,Dz 
H15 H   8 e 0.61395  0.11406  0.22058  1.00000 Dx,Dy,Dz 
H16 H   8 e 0.78637  0.08790  0.30197  1.00000 Dx,Dy,Dz 
H17 H   8 e 0.79107  -0.06291 0.30517  1.00000 Dx,Dy,Dz 
H18 H   8 e 0.69584  0.00848  0.33399  1.00000 Dx,Dy,Dz 
