# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2015

data_mP16
_audit_creation_date                2014-10-01
_audit_creation_method              ToposPro
_chemical_formula_sum               C1
_cell_length_a                      4.2459
_cell_length_b                      2.5165
_cell_length_c                      8.8367
_cell_angle_alpha                   90
_cell_angle_beta                    99.45
_cell_angle_gamma                   90
_cell_volume                        93.13712
_cell_formula_units_Z               16
_symmetry_space_group_name_H-M      'P 2/m'
_symmetry_Int_Tables_number         10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 -x,-y,-z
4 x,-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C1 C 2 0.34254 0.50000 0.44019 1.0000
C2 C 2 0.17778 0.00000 0.02531 1.0000
C3 C 2 0.41268 0.50000 0.26843 1.0000
C4 C 2 0.32281 0.50000 0.96533 1.0000
C5 C 2 0.25786 0.50000 0.77883 1.0000
C6 C 2 0.23776 0.00000 0.19982 1.0000
C7 C 2 0.11762 0.00000 0.44093 1.0000
C8 C 2 0.93766 0.00000 0.27200 1.0000
#End of data_mP16

data_mS32
_audit_creation_date                2014-10-01
_audit_creation_method              ToposPro
_chemical_formula_sum               C1
_cell_length_a                      17.5196
_cell_length_b                      2.5163
_cell_length_c                      4.2437
_cell_angle_alpha                   90
_cell_angle_beta                    94.35
_cell_angle_gamma                   90
_cell_volume                        186.5428
_cell_formula_units_Z               32
_symmetry_space_group_name_H-M      'C 2/m'
_symmetry_Int_Tables_number         12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 -x,-y,-z
4 x,-y,z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C1 C 4 0.23412 0.00000 0.91294 1.0000
C2 C 4 0.88611 0.50000 0.94919 1.0000
C3 C 4 0.23601 0.50000 0.41191 1.0000
C4 C 4 0.97047 0.50000 0.85322 1.0000
C5 C 4 0.02992 0.00000 0.37257 1.0000
C6 C 4 0.14957 0.50000 0.38503 1.0000
C7 C 4 0.13983 0.00000 0.88278 1.0000
C8 C 4 0.88414 0.00000 0.47179 1.0000
#End of data_mS32

data_oP24_I
_audit_creation_date                2014-10-01
_audit_creation_method              ToposPro
_chemical_formula_sum               C1
_cell_length_a                      7.2532
_cell_length_b                      7.6783
_cell_length_c                      2.5187
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        140.2721
_cell_formula_units_Z               24
_symmetry_space_group_name_H-M      'P b a m'
_symmetry_Int_Tables_number         55
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 1/2+x,1/2-y,-z
4 1/2-x,1/2+y,-z
5 -x,-y,-z
6 x,y,-z
7 1/2-x,1/2+y,z
8 1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C1 C 4 0.39759 0.03875 0.00000 1.0000
C2 C 4 0.37538 0.15095 0.50000 1.0000
C3 C 4 0.20671 0.27014 0.50000 1.0000
C4 C 4 0.23870 0.38420 0.00000 1.0000
C5 C 4 0.01496 0.19647 0.50000 1.0000
C6 C 4 0.45993 0.40800 0.00000 1.0000
#End of data_oP24_I

data_oP28
_audit_creation_date                2014-10-01
_audit_creation_method              ToposPro
_chemical_formula_sum               C1
_cell_length_a                      7.7057
_cell_length_b                      2.5216
_cell_length_c                      8.4076
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        163.3655
_cell_formula_units_Z               28
_symmetry_space_group_name_H-M      'P n m a'
_symmetry_Int_Tables_number         62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,1/2-z
4 -x,1/2+y,-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,1/2+z
8 x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C1 C 4 0.51146 0.25000 0.84118 1.0000
C2 C 4 0.94331 0.75000 0.01645 1.0000
C3 C 4 0.66029 0.25000 0.96239 1.0000
C4 C 4 0.76599 0.75000 0.91875 1.0000
C5 C 4 0.90312 0.75000 0.63301 1.0000
C6 C 4 0.62894 0.25000 0.69387 1.0000
C7 C 4 0.74161 0.75000 0.73066 1.0000
#End of data_oP28

data_oP20
_audit_creation_date                2014-10-01
_audit_creation_method              ToposPro
_chemical_formula_sum               C1
_cell_length_a                      9.232
_cell_length_b                      2.5117
_cell_length_c                      5.0094
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        116.158
_cell_formula_units_Z               20
_symmetry_space_group_name_H-M      'P m m a'
_symmetry_Int_Tables_number         51
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,z
3 1/2+x,-y,-z
4 -x,y,-z
5 -x,-y,-z
6 1/2+x,y,-z
7 1/2-x,y,z
8 x,-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C1 C 4 0.10966 0.00000 0.72306 1.0000
C2 C 2 0.25000 0.00000 0.54962 1.0000
C3 C 4 0.66209 0.00000 0.98347 1.0000
C4 C 2 0.25000 0.50000 0.37838 1.0000
C5 C 4 0.01904 0.50000 0.65643 1.0000
C6 C 4 0.62498 0.50000 0.81800 1.0000
#End of data_oP20

data_oP24_II
_audit_creation_date                2014-10-01
_audit_creation_method              ToposPro
_chemical_formula_sum               C1
_cell_length_a                      13.1537
_cell_length_b                      2.5261
_cell_length_c                      4.2246
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        140.3731
_cell_formula_units_Z               24
_symmetry_space_group_name_H-M      'P n m a'
_symmetry_Int_Tables_number         62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,1/2-z
4 -x,1/2+y,-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,1/2+z
8 x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C1 C 4 0.71168 0.25000 0.94573 1.0000
C2 C 4 0.60067 0.25000 0.07197 1.0000
C3 C 4 0.79022 0.25000 0.22181 1.0000
C4 C 4 0.56799 0.75000 0.24945 1.0000
C5 C 4 0.54966 0.25000 0.75062 1.0000
C6 C 4 0.90449 0.25000 0.09788 1.0000
#End of data_oP24_II

