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

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

data_9AC_mcl_Monomer
_audit_creation_method FINDSYM

_cell_length_a    3.7510970000
_cell_length_b    9.2416700000
_cell_length_c    28.7127410000
_cell_angle_alpha 90.0000000000
_cell_angle_beta  96.6167060000
_cell_angle_gamma 90.0000000000
_cell_volume      988.7374496749

_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 0.85506  0.06232  0.05881  1.00000 Dx,Dy,Dz 
C2  C   4 e -0.06488 -0.08235 0.05799  1.00000 Dx,Dy,Dz 
C3  C   4 e 0.14416  0.84973  0.09648  1.00000 Dx,Dy,Dz 
C4  C   4 e 0.26014  -0.06157 0.13673  1.00000 Dx,Dy,Dz 
C5  C   4 e 0.17394  0.08847  0.13607  1.00000 Dx,Dy,Dz 
C6  C   4 e -0.02316 0.14968  0.09804  1.00000 Dx,Dy,Dz 
C7  C   4 e 0.23076  0.70053  0.09790  1.00000 Dx,Dy,Dz 
C8  C   4 e 0.45588  0.87580  0.17577  1.00000 Dx,Dy,Dz 
C9  C   4 e 0.53190  0.72814  0.17813  1.00000 Dx,Dy,Dz 
C10 C   4 e 0.41460  0.63648  0.13860  1.00000 Dx,Dy,Dz 
C11 C   4 e 0.50252  0.48658  0.14250  1.00000 Dx,Dy,Dz 
H1  H   4 e 0.41992  0.41493  0.11336  1.00000 Dx,Dy,Dz 
C12 C   4 e 0.69004  0.43173  0.18245  1.00000 Dx,Dy,Dz 
C13 C   4 e 0.80375  0.52222  0.22117  1.00000 Dx,Dy,Dz 
C14 C   4 e 0.72632  0.66689  0.21892  1.00000 Dx,Dy,Dz 
H2  H   4 e 0.69418  0.11096  0.02897  1.00000 Dx,Dy,Dz 
H3  H   4 e 0.83438  0.85385  0.02758  1.00000 Dx,Dy,Dz 
H4  H   4 e 0.26882  0.15329  0.16672  1.00000 Dx,Dy,Dz 
H5  H   4 e -0.08794 0.26438  0.09772  1.00000 Dx,Dy,Dz 
H6  H   4 e 0.54678  -0.05555 0.20561  1.00000 Dx,Dy,Dz 
H7  H   4 e 0.75522  0.31687  0.18426  1.00000 Dx,Dy,Dz 
H8  H   4 e -0.04646 0.47663  0.25239  1.00000 Dx,Dy,Dz 
H9  H   4 e 0.81258  0.73836  0.24823  1.00000 Dx,Dy,Dz 
C15 C   4 e 0.13232  0.60973  0.05562  1.00000 Dx,Dy,Dz 
O1  O   4 e -0.03446 0.49372  0.05675  1.00000 Dx,Dy,Dz 
O2  O   4 e 0.23971  0.66154  0.01657  1.00000 Dx,Dy,Dz 
H10 H   4 e 0.15160  0.59616  -0.01144 1.00000 Dx,Dy,Dz 
####################################
data_9AC_mcl_proto_SSRD
_audit_creation_method FINDSYM

_cell_length_a    7.5021940000
_cell_length_b    9.2416700000
_cell_length_c    28.7127410000
_cell_angle_alpha 90.0000000000
_cell_angle_beta  96.6167060000
_cell_angle_gamma 90.0000000000
_cell_volume      1977.4748993498

_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 0.78055  0.08994  -0.04185 1.00000 Dx,Dy,Dz 
C2  C   4 e 0.78835  -0.06046 -0.04251 1.00000 Dx,Dy,Dz 
C3  C   4 e 0.73837  0.86365  -0.08405 1.00000 Dx,Dy,Dz 
C4  C   4 e 0.69000  -0.05688 0.87471  1.00000 Dx,Dy,Dz 
C5  C   4 e 0.67810  0.09303  0.87586  1.00000 Dx,Dy,Dz 
C6  C   4 e 0.72196  0.16720  -0.08235 1.00000 Dx,Dy,Dz 
C7  C   4 e 0.74989  0.70015  -0.08859 1.00000 Dx,Dy,Dz 
C8  C   4 e 0.67152  0.86420  0.82891  1.00000 Dx,Dy,Dz 
C9  C   4 e 0.56323  0.73027  0.83298  1.00000 Dx,Dy,Dz 
C10 C   4 e 0.60048  0.64610  0.87368  1.00000 Dx,Dy,Dz 
C11 C   4 e 0.50011  0.51976  0.87703  1.00000 Dx,Dy,Dz 
H1  H   4 e 0.51928  0.45196  -0.09207 1.00000 Dx,Dy,Dz 
C12 C   4 e 0.37160  0.47683  0.84071  1.00000 Dx,Dy,Dz 
C13 C   4 e 0.33927  0.55917  0.80017  1.00000 Dx,Dy,Dz 
C14 C   4 e 0.43621  0.68619  0.79661  1.00000 Dx,Dy,Dz 
H2  H   4 e 0.82273  0.14594  -0.00926 1.00000 Dx,Dy,Dz 
H3  H   4 e 0.83563  0.88305  -0.01039 1.00000 Dx,Dy,Dz 
H4  H   4 e 0.63750  0.15214  0.84352  1.00000 Dx,Dy,Dz 
H5  H   4 e 0.71529  0.28424  -0.08164 1.00000 Dx,Dy,Dz 
H6  H   4 e 0.60618  -0.06644 0.80102  1.00000 Dx,Dy,Dz 
H7  H   4 e 0.29373  0.37962  0.84489  1.00000 Dx,Dy,Dz 
H8  H   4 e 0.23708  0.52631  0.77217  1.00000 Dx,Dy,Dz 
H9  H   4 e 0.41626  0.75201  0.76500  1.00000 Dx,Dy,Dz 
C15 C   4 e 0.73045  0.61326  -0.04449 1.00000 Dx,Dy,Dz 
O1  O   4 e 0.76192  0.48135  -0.04471 1.00000 Dx,Dy,Dz 
O2  O   4 e 0.67653  0.67790  -0.00767 1.00000 Dx,Dy,Dz 
H10 H   4 e 0.71040  0.61416  0.02070  1.00000 Dx,Dy,Dz 
C16 C   4 e 0.29641  -0.02416 -0.08494 1.00000 Dx,Dy,Dz 
C17 C   4 e 0.21916  0.84068  -0.07999 1.00000 Dx,Dy,Dz 
C18 C   4 e 0.07069  0.79478  0.88953  1.00000 Dx,Dy,Dz 
C19 C   4 e 0.01440  0.88106  0.85054  1.00000 Dx,Dy,Dz 
C20 C   4 e 0.09056  0.01709  0.84615  1.00000 Dx,Dy,Dz 
C21 C   4 e 0.22821  0.06680  0.87875  1.00000 Dx,Dy,Dz 
C22 C   4 e -0.03780 0.65636  0.89576  1.00000 Dx,Dy,Dz 
C23 C   4 e 0.86810  0.82495  0.81509  1.00000 Dx,Dy,Dz 
C24 C   4 e 0.88714  0.66405  0.80950  1.00000 Dx,Dy,Dz 
C25 C   4 e -0.06838 0.57758  0.84942  1.00000 Dx,Dy,Dz 
C26 C   4 e -0.07358 0.42718  0.84498  1.00000 Dx,Dy,Dz 
H11 H   4 e -0.04319 0.35894  0.87562  1.00000 Dx,Dy,Dz 
C27 C   4 e 0.87971  0.36406  0.80120  1.00000 Dx,Dy,Dz 
C28 C   4 e 0.83890  0.44977  0.76155  1.00000 Dx,Dy,Dz 
C29 C   4 e 0.84269  0.59963  0.76595  1.00000 Dx,Dy,Dz 
H12 H   4 e 0.40958  0.00938  -0.06021 1.00000 Dx,Dy,Dz 
H13 H   4 e 0.27785  0.77292  -0.05147 1.00000 Dx,Dy,Dz 
H14 H   4 e 0.03947  0.08475  0.81671  1.00000 Dx,Dy,Dz 
H15 H   4 e 0.28480  0.17412  0.87542  1.00000 Dx,Dy,Dz 
H16 H   4 e 0.87882  0.87728  0.78129  1.00000 Dx,Dy,Dz 
H17 H   4 e 0.87269  0.24686  0.79814  1.00000 Dx,Dy,Dz 
H18 H   4 e 0.80196  0.40063  0.72743  1.00000 Dx,Dy,Dz 
H19 H   4 e 0.80454  0.66823  0.73558  1.00000 Dx,Dy,Dz 
C30 C   4 e 0.06947  0.57486  -0.06407 1.00000 Dx,Dy,Dz 
O3  O   4 e 0.16586  0.46855  -0.06785 1.00000 Dx,Dy,Dz 
O4  O   4 e 0.06028  0.64244  -0.02364 1.00000 Dx,Dy,Dz 
H20 H   4 e 0.14148  0.59244  0.00274  1.00000 Dx,Dy,Dz 
####################################
data_9AC_mcl_SSRD
_audit_creation_method FINDSYM

_cell_length_a    7.5819490000
_cell_length_b    9.5912770000
_cell_length_c    29.5647460000
_cell_angle_alpha 90.0000000000
_cell_angle_beta  102.7026680000
_cell_angle_gamma 90.0000000000
_cell_volume      2097.3433786453

_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 0.28560  0.06944  -0.04556 1.00000 Dx,Dy,Dz 
C2  C   4 e 0.29155  -0.07578 -0.04598 1.00000 Dx,Dy,Dz 
C3  C   4 e 0.24547  0.85092  -0.08776 1.00000 Dx,Dy,Dz 
C4  C   4 e 0.19851  -0.07327 0.87060  1.00000 Dx,Dy,Dz 
C5  C   4 e 0.18933  0.07170  0.87141  1.00000 Dx,Dy,Dz 
C6  C   4 e 0.23258  0.14394  -0.08678 1.00000 Dx,Dy,Dz 
C7  C   4 e 0.26156  0.69364  -0.09208 1.00000 Dx,Dy,Dz 
C8  C   4 e 0.17222  0.84919  0.82537  1.00000 Dx,Dy,Dz 
C9  C   4 e 0.06279  0.72101  0.82776  1.00000 Dx,Dy,Dz 
C10 C   4 e 0.10695  0.64014  0.86827  1.00000 Dx,Dy,Dz 
C11 C   4 e 0.00704  0.51833  0.87020  1.00000 Dx,Dy,Dz 
H1  H   4 e 0.03183  0.45297  -0.09917 1.00000 Dx,Dy,Dz 
C12 C   4 e 0.87161  0.47674  0.83268  1.00000 Dx,Dy,Dz 
C13 C   4 e 0.83248  0.55602  0.79236  1.00000 Dx,Dy,Dz 
C14 C   4 e -0.07078 0.67814  0.79015  1.00000 Dx,Dy,Dz 
H2  H   4 e 0.32444  0.12362  -0.01262 1.00000 Dx,Dy,Dz 
H3  H   4 e 0.33431  0.86933  -0.01337 1.00000 Dx,Dy,Dz 
H4  H   4 e 0.15078  0.12849  0.83877  1.00000 Dx,Dy,Dz 
H5  H   4 e 0.22773  0.25725  -0.08650 1.00000 Dx,Dy,Dz 
H6  H   4 e 0.10266  -0.08352 0.79702  1.00000 Dx,Dy,Dz 
H7  H   4 e 0.79491  0.38269  0.83559  1.00000 Dx,Dy,Dz 
H8  H   4 e 0.72521  0.52446  0.76334  1.00000 Dx,Dy,Dz 
H9  H   4 e -0.09677 0.74121  0.75876  1.00000 Dx,Dy,Dz 
C15 C   4 e 0.24815  0.60537  -0.05016 1.00000 Dx,Dy,Dz 
O1  O   4 e 0.28971  0.47995  -0.05041 1.00000 Dx,Dy,Dz 
O2  O   4 e 0.18479  0.66153  -0.01635 1.00000 Dx,Dy,Dz 
H10 H   4 e 0.21073  0.59613  0.01146  1.00000 Dx,Dy,Dz 
C16 C   4 e 0.80532  -0.02804 -0.08475 1.00000 Dx,Dy,Dz 
C17 C   4 e 0.72564  0.84553  -0.07736 1.00000 Dx,Dy,Dz 
C18 C   4 e 0.57570  0.79371  0.89061  1.00000 Dx,Dy,Dz 
C19 C   4 e 0.51700  0.86713  0.84907  1.00000 Dx,Dy,Dz 
C20 C   4 e 0.59527  -0.00557 0.84215  1.00000 Dx,Dy,Dz 
C21 C   4 e 0.73752  0.04893  0.87535  1.00000 Dx,Dy,Dz 
C22 C   4 e 0.47284  0.65878  0.89711  1.00000 Dx,Dy,Dz 
C23 C   4 e 0.36350  0.80729  0.81372  1.00000 Dx,Dy,Dz 
C24 C   4 e 0.38656  0.65149  0.81128  1.00000 Dx,Dy,Dz 
C25 C   4 e 0.44174  0.57529  0.85260  1.00000 Dx,Dy,Dz 
C26 C   4 e 0.44759  0.43001  0.85073  1.00000 Dx,Dy,Dz 
H11 H   4 e 0.48592  0.36969  0.88243  1.00000 Dx,Dy,Dz 
C27 C   4 e 0.40427  0.36159  0.80811  1.00000 Dx,Dy,Dz 
C28 C   4 e 0.35401  0.43720  0.76707  1.00000 Dx,Dy,Dz 
C29 C   4 e 0.34418  0.58199  0.76896  1.00000 Dx,Dy,Dz 
H12 H   4 e -0.07860 0.00937  -0.05918 1.00000 Dx,Dy,Dz 
H13 H   4 e 0.78430  0.78891  -0.04591 1.00000 Dx,Dy,Dz 
H14 H   4 e 0.54232  0.05110  0.81019  1.00000 Dx,Dy,Dz 
H15 H   4 e 0.79737  0.14898  0.86989  1.00000 Dx,Dy,Dz 
H16 H   4 e 0.36367  0.85188  0.77961  1.00000 Dx,Dy,Dz 
H17 H   4 e 0.40923  0.24827  0.80724  1.00000 Dx,Dy,Dz 
H18 H   4 e 0.32056  0.38415  0.73377  1.00000 Dx,Dy,Dz 
H19 H   4 e 0.29923  0.64237  0.73727  1.00000 Dx,Dy,Dz 
C30 C   4 e 0.58907  0.58844  -0.06018 1.00000 Dx,Dy,Dz 
O3  O   4 e 0.69264  0.48946  -0.06046 1.00000 Dx,Dy,Dz 
O4  O   4 e 0.57645  0.65541  -0.02174 1.00000 Dx,Dy,Dz 
H20 H   4 e 0.64597  0.60263  0.00701  1.00000 Dx,Dy,Dz 
####################################
data_9AC_mcl_proto_Monomer
_audit_creation_method FINDSYM

_cell_length_a    3.7909745000
_cell_length_b    9.5912770000
_cell_length_c    28.8613763750
_cell_angle_alpha 90.0000000000
_cell_angle_beta  92.1463286681
_cell_angle_gamma 90.0000000000
_cell_volume      1048.6716893227

_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 0.26148  0.44733  0.05611  1.00000 Dx,Dy,Dz 
C2  C   4 e 0.18527  0.58719  0.05547  1.00000 Dx,Dy,Dz 
C3  C   4 e 0.05764  0.65598  0.09526  1.00000 Dx,Dy,Dz 
C4  C   4 e 0.02218  0.57330  0.13664  1.00000 Dx,Dy,Dz 
C5  C   4 e 0.10109  0.42809  0.13581  1.00000 Dx,Dy,Dz 
C6  C   4 e 0.21690  0.36582  0.09649  1.00000 Dx,Dy,Dz 
C7  C   4 e -0.02428 0.80008  0.09671  1.00000 Dx,Dy,Dz 
C8  C   4 e -0.08866 0.63707  0.17697  1.00000 Dx,Dy,Dz 
C9  C   4 e 0.83618  0.77926  0.17900  1.00000 Dx,Dy,Dz 
C10 C   4 e 0.86886  0.86433  0.13812  1.00000 Dx,Dy,Dz 
C11 C   4 e 0.77812  0.00823  0.14155  1.00000 Dx,Dy,Dz 
H1  H   4 e 0.79439  0.07455  0.11129  1.00000 Dx,Dy,Dz 
C12 C   4 e 0.67026  0.06392  0.18244  1.00000 Dx,Dy,Dz 
C13 C   4 e 0.64447  -0.01971 0.22268  1.00000 Dx,Dy,Dz 
C14 C   4 e 0.72454  0.84131  0.22080  1.00000 Dx,Dy,Dz 
H2  H   4 e 0.35476  0.39764  0.02502  1.00000 Dx,Dy,Dz 
H3  H   4 e 0.22218  0.64659  0.02405  1.00000 Dx,Dy,Dz 
H4  H   4 e 0.06622  0.36797  0.16738  1.00000 Dx,Dy,Dz 
H5  H   4 e 0.27536  0.25471  0.09599  1.00000 Dx,Dy,Dz 
H6  H   4 e 0.88616  0.57379  0.20802  1.00000 Dx,Dy,Dz 
H7  H   4 e 0.60132  0.17407  0.18375  1.00000 Dx,Dy,Dz 
H8  H   4 e 0.55986  0.02662  0.25479  1.00000 Dx,Dy,Dz 
H9  H   4 e 0.70390  0.77496  0.25124  1.00000 Dx,Dy,Dz 
C15 C   4 e -0.00475 0.88728  0.05426  1.00000 Dx,Dy,Dz 
O1  O   4 e 0.15031  0.00169  0.05419  1.00000 Dx,Dy,Dz 
O2  O   4 e 0.82946  0.83560  0.01694  1.00000 Dx,Dy,Dz 
H10 H   4 e 0.84904  -0.09670 -0.01061 1.00000 Dx,Dy,Dz 