# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Norbert Stock'
_publ_contact_author_email       stock@ac.uni-kiel.de
loop_
_publ_author_name
'Helge Reinsch'
'Mark Feyand'
'Tim Ahnfeldt'
'Norbert Stock'

data_3032
_database_code_depnum_ccdc_archive 'CCDC 799242'
_chemical_name_mineral           ??
_cell_length_a                   23.2057(20)
_cell_length_b                   23.2057(20)
_cell_length_c                   40.6352(40)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     18950.6(37)
_symmetry_space_group_name_H-M   R-3
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x+y, -x, z'
'-y, x-y, z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, z'
'-x-1/3, -y+1/3, -z+1/3'
'-x+y-1/3, -x+1/3, z+1/3'
'-y-1/3, x-y+1/3, z+1/3'
'y-1/3, -x+y+1/3, -z+1/3'
'x-y-1/3, x+1/3, -z+1/3'
'x-1/3, y+1/3, z+1/3'
'-x+1/3, -y-1/3, -z-1/3'
'-x+y+1/3, -x-1/3, z-1/3'
'-y+1/3, x-y-1/3, z-1/3'
'y+1/3, -x+y-1/3, -z-1/3'
'x-y+1/3, x-1/3, -z-1/3'
'x+1/3, y-1/3, z-1/3'
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
_atom_site_B_iso_or_equiv
Al1 Al 0 0.2524(74) 0.0441(56) 0.5122(39) 1 6.0(11)
O1 O 0 0.2817(90) 0.072(10) 0.5557(53) 1 6.0(11)
O2 O 0 0.223(10) 0.004(10) 0.4687(50) 1 6.0(11)
O3 O 0 0.2976(21) 0.3189(71) 0.4909(52) 1 6.0(11)
C1 C 0 0.296(16) 0.125(19) 0.5703(73) 1 6.0(11)
C3 C 0 0.3146(25) 0.1353(27) 0.6052(59) 1 6.0(11)
C4 C 0 0.3236(18) 0.0863(18) 0.6213(11) 1 6.0(11)
C5 C 0 0.33567(100) 0.09133(1600) 0.65533(890) 1 6.0(11)
C6 C 0 0.33767(500) 0.14333(1900) 0.67333(1300) 1 6.0(11)
C7 C 0 0.31867(300) 0.18933(1900) 0.62333(1100) 1 6.0(11)
Al2 Al 0 0.2644(63) 0.1786(13) 0.5159(33) 1 6.0(11)
O7 O 0 0.3413(96) 0.2641(4) 0.5136(59) 1 6.0(11)
O8 O 0 0.241(12) 0.197(2) 0.4726(43) 1 6.0(11)
O9 O 0 0.2902(82) 0.1732(38) 0.5596(51) 1 6.0(11)
C2 C 0 0.469(16) 0.497(21) 0.492(10) 1 6.0(11)
C20a C 0 0.413(15) 0.381(14) 0.504(10) 1 6.0(11)
C16a C 0 0.47(2) 0.384(16) 0.5166(91) 1 6.0(11)
C19a C 0 0.414(22) 0.440(19) 0.4932(97) 1 6.0(11)
C17a C 0 0.529(18) 0.445(22) 0.5187(73) 1 6.0(11)
C26a C 0 0.347(2) 0.316(12) 0.503(12) 1 6.0(11)
C15a C 0 0.191(17) 0.140(5) 0.4576(66) 1 6.0(11)
C18a C 0 0.469(16) 0.497(21) 0.492(10) 1 6.0(11)
C23a C 0 0.320(11) 0.137(15) 0.4628(51) 1 6.0(11)
C25a C 0 0.1608(83) 0.068(15) 0.5462(46) 1 6.0(11)
C11a5 C 0 0.179(11) 0.019(16) 0.4545(79) 1 6.0(11)
O4a O 0 0.1902(74) 0.081(12) 0.5147(36) 1 6.0(11)
O6a O 0 0.314(11) 0.135(12) 0.4973(34) 1 6.0(11)
# Attachment '3033_web_deposit_cif_file_1_NorbertStock_1288775783.cif'

data_3033
_database_code_depnum_ccdc_archive 'CCDC 799243'
_chemical_name_mineral           ??
_cell_length_a                   21.10506(54)
_cell_length_b                   21.10506(54)
_cell_length_c                   34.8884(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13458.14(81)
_symmetry_space_group_name_H-M   R-3m
loop_
_symmetry_equiv_pos_as_xyz
'-x, -x+y, -z'
'-x, -y, -z'
'-x+1/3, -x+y-1/3, -z-1/3'
'-x+1/3, -y-1/3, -z-1/3'
'-x-1/3, -x+y+1/3, -z+1/3'
'-x-1/3, -y+1/3, -z+1/3'
'-x+y, -x, z'
'-x+y, y, z'
'-x+y+1/3, -x-1/3, z-1/3'
'-x+y+1/3, y-1/3, z-1/3'
'-x+y-1/3, -x+1/3, z+1/3'
'-x+y-1/3, y+1/3, z+1/3'
'-y, -x, z'
'-y, x-y, z'
'-y+1/3, -x-1/3, z-1/3'
'-y+1/3, x-y-1/3, z-1/3'
'-y-1/3, -x+1/3, z+1/3'
'-y-1/3, x-y+1/3, z+1/3'
'y, -x+y, -z'
'y, x, -z'
'y+1/3, -x+y-1/3, -z-1/3'
'y+1/3, x-1/3, -z-1/3'
'y-1/3, -x+y+1/3, -z+1/3'
'y-1/3, x+1/3, -z+1/3'
'x-y, -y, -z'
'x-y, x, -z'
'x-y+1/3, -y-1/3, -z-1/3'
'x-y+1/3, x-1/3, -z-1/3'
'x-y-1/3, -y+1/3, -z+1/3'
'x-y-1/3, x+1/3, -z+1/3'
'x, y, z'
'x, x-y, z'
'x+1/3, y-1/3, z-1/3'
'x+1/3, x-y-1/3, z-1/3'
'x-1/3, y+1/3, z+1/3'
'x-1/3, x-y+1/3, z+1/3'
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
_atom_site_B_iso_or_equiv
Al1 Al 0 0.28272(53) 0.07419(50) 0.51538(28) 1 2.98(30)
O1 O 0 0.31486(79) 0.10464(67) 0.56846(31) 1 1.69(25)
C1 C 0 0.3158(16) 0.15792(79) 0.58317(33) 1 2.96(45)
C2 C 0 0.32542(78) 0.16271(39) 0.62703(30) 1 2.96(45)
C3 C 0 0.32761(57) 0.10613(37) 0.64679(19) 1 2.96(45)
O2 O 0 0.36792(83) 0.05859(64) 0.51170(42) 1 1.69(25)
C4 C 0 0.36092(56) 0 0.5 1 2.96(45)
C5 C 0 0.43397(53) 0 0.5 1 2.96(45)
C6 C 0 0.43749(37) -0.05909(33) 0.48589(34) 1 2.96(45)
O3 O 0 0.3437(13) 0.17184(63) 0.49654(54) 1 1.69(25)
C7 C 0 0.4211(20) 0.2106(10) 0.48467(96) 0.967(18) 7.29(83)
O4 O 0 0.24815(83) 0.0210(10) 0.46882(41) 1 1.69(25)
C8 C 0 0.2702(14) 0.0601(13) 0.43210(70) 0.967(18) 7.29(83)
O5 O 0 0.2149(12) 0.10746(61) 0.52161(62) 1 1.69(25)
C9 C 0 0.1400(16) 0.07000(79) 0.54032(92) 0.967(18) 7.29(83)
# Attachment '3034_web_deposit_cif_file_2_NorbertStock_1288775783.cif'

data_3034
_database_code_depnum_ccdc_archive 'CCDC 799244'
_chemical_name_mineral           ????
_cell_length_a                   20.9357(12)
_cell_length_b                   20.9357(12)
_cell_length_c                   34.8126(24)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13214.2(18)
_symmetry_space_group_name_H-M   R-3m
loop_
_symmetry_equiv_pos_as_xyz
'-x, -x+y, -z'
'-x, -y, -z'
'-x+y, -x, z'
'-x+y, y, z'
'-y, -x, z'
'-y, x-y, z'
'y, -x+y, -z'
'y, x, -z'
'x-y, -y, -z'
'x-y, x, -z'
'x, y, z'
'x, x-y, z'
'-x-1/3, -x+y+1/3, -z+1/3'
'-x-1/3, -y+1/3, -z+1/3'
'-x+y-1/3, -x+1/3, z+1/3'
'-x+y-1/3, y+1/3, z+1/3'
'-y-1/3, -x+1/3, z+1/3'
'-y-1/3, x-y+1/3, z+1/3'
'y-1/3, -x+y+1/3, -z+1/3'
'y-1/3, x+1/3, -z+1/3'
'x-y-1/3, -y+1/3, -z+1/3'
'x-y-1/3, x+1/3, -z+1/3'
'x-1/3, y+1/3, z+1/3'
'x-1/3, x-y+1/3, z+1/3'
'-x+1/3, -x+y-1/3, -z-1/3'
'-x+1/3, -y-1/3, -z-1/3'
'-x+y+1/3, -x-1/3, z-1/3'
'-x+y+1/3, y-1/3, z-1/3'
'-y+1/3, -x-1/3, z-1/3'
'-y+1/3, x-y-1/3, z-1/3'
'y+1/3, -x+y-1/3, -z-1/3'
'y+1/3, x-1/3, -z-1/3'
'x-y+1/3, -y-1/3, -z-1/3'
'x-y+1/3, x-1/3, -z-1/3'
'x+1/3, y-1/3, z-1/3'
'x+1/3, x-y-1/3, z-1/3'
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
_atom_site_B_iso_or_equiv
Al1 Al 0 0.27673(78) 0.07328(81) 0.51482(45) 1 1.23(21)
O1 O 0 0.3091(14) 0.1041(13) 0.56894(62) 1 1.23(21)
C1 C 0 0.3158(35) 0.1579(17) 0.5868(16) 1 1.23(21)
C2 C 0 0.3319(31) 0.1660(15) 0.6320(17) 1 1.23(21)
C3 C 0 0.3246(24) 0.1015(18) 0.64753(99) 1 1.23(21)
O2 O 0 0.35413(30) 0.05828(38) 0.51150(31) 1 1.23(21)
C4 C 0 0.3644(28) 0 0.5 1 1.23(21)
C5 C 0 0.4375(34) 0 0.5 1 1.23(21)
C6 C 0 0.4407(19) -0.0572(18) 0.4856(11) 1 1.23(21)
O3 O 0 0.3315(23) 0.1658(11) 0.5019(11) 1 1.23(21)
C7 C 0 0.3864(28) 0.1932(14) 0.4773(15) 1 1.23(21)
O4 O 0 0.2498(14) 0.0272(16) 0.47231(68) 1 1.23(21)
C8 C 0 0.2799(21) 0.0607(16) 0.4383(10) 1 1.23(21)
O5 O 0 0.1967(18) 0.09833(90) 0.52002 1 1.23(21)
C9 C 0 0.1111(16) 0.05555(79) 0.5401(11) 1 1.23(21)
N1 N 0 0.32927(60) 0.04213(60) 0.62283(31) 0.25 1.23(21)
N2 N 0 0.3714(56) -0.1246(5) 0.4712(33) 0.25 1.23(21)