# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2011

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Angeles Monge'
_publ_contact_author_address     
;
Madrid
28049
;

_publ_contact_author_email       amonge@icmm.csic.es
loop_
_publ_author_name
M.C.Bernini
N.Snejko
E.Gutierrez-Puebla
M.A.Monge

data_cbsc31_0m
_database_code_depnum_ccdc_archive 'CCDC 786053'
#TrackingRef '- cbsc31_new.cif.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H22 O48 Sc7'
_chemical_formula_sum            'C30 H22 O48 Sc7'
_chemical_formula_weight         1465.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3119 1.5331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   12.2208(2)
_cell_length_b                   12.2208(2)
_cell_length_c                   25.9835(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     3360.68(12)
_cell_formula_units_Z            3
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3125
_cell_measurement_theta_min      4.51
_cell_measurement_theta_max      62.03

_exptl_crystal_description       trigonal
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2187
_exptl_absorpt_coefficient_mu    9.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2401
_exptl_absorpt_correction_T_max  0.4352
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6422
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         4.51
_diffrn_reflns_theta_max         62.37
_reflns_number_total             1183
_reflns_number_gt                1077
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
H1, H2 and H3 atoms were refined with restraints.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+9.9267P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1183
_refine_ls_number_parameters     147
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0881
_refine_ls_wR_factor_gt          0.0870
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7576(3) 0.7239(3) 0.27924(11) 0.0269(7) Uani 1 1 d . . .
C2 C 0.7967(3) 0.8457(3) 0.30333(12) 0.0304(7) Uani 1 1 d . . .
C3 C 0.8133(3) 0.8282(3) 0.35966(12) 0.0292(7) Uani 1 1 d . . .
C4 C 0.7924(3) 0.6990(3) 0.36623(10) 0.0271(7) Uani 1 1 d . . .
C5 C 0.7545(3) 0.6390(3) 0.31698(11) 0.0265(7) Uani 1 1 d . . .
H1 H 0.843(4) 0.543(4) 0.1600(12) 0.064(13) Uiso 1 1 d D . .
H2 H 0.606(4) 0.520(4) 0.1208(11) 0.069(14) Uiso 1 1 d D . .
H3 H 0.548(4) 0.560(6) 0.162(2) 0.11(2) Uiso 1 1 d D . .
O1 O 0.7282(2) 0.69003(19) 0.23319(8) 0.0331(5) Uani 1 1 d . . .
O2 O 0.8094(2) 0.9420(2) 0.28332(9) 0.0442(6) Uani 1 1 d . . .
O3 O 0.8341(2) 0.9056(2) 0.39324(9) 0.0449(6) Uani 1 1 d . . .
O4 O 0.8042(2) 0.6545(2) 0.40814(7) 0.0346(5) Uani 1 1 d . . .
O5 O 0.7207(2) 0.52536(19) 0.30217(7) 0.0316(5) Uani 1 1 d . . .
O6 O 0.6667 0.3333 0.25321(11) 0.0191(7) Uani 1 3 d S . .
O7 O 0.8047(2) 0.4971(2) 0.18639(8) 0.0326(5) Uani 1 1 d D . .
O8W O 0.6129(3) 0.5577(2) 0.14923(9) 0.0447(7) Uani 1 1 d D . .
O9W O 0.4931(6) 0.7071(8) 0.1671(2) 0.0774(19) Uani 0.50 1 d P . .
O10W O 0.3333 0.6667 0.2144(3) 0.046(2) Uani 0.50 3 d SP . .
Sc1 Sc 0.6667 0.3333 0.3333 0.0178(3) Uani 1 6 d S . .
Sc2 Sc 0.64332(5) 0.47602(5) 0.219560(19) 0.0219(2) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0266(16) 0.0272(16) 0.0244(16) 0.0012(12) 0.0028(12) 0.0115(13)
C2 0.0269(16) 0.0264(17) 0.0357(18) 0.0000(13) -0.0010(13) 0.0117(13)
C3 0.0255(16) 0.0271(16) 0.0310(16) -0.0026(13) -0.0001(12) 0.0102(13)
C4 0.0284(16) 0.0279(16) 0.0242(15) 0.0006(12) 0.0023(12) 0.0135(13)
C5 0.0276(16) 0.0223(15) 0.0268(15) -0.0017(12) 0.0016(12) 0.0104(13)
O1 0.0427(13) 0.0305(12) 0.0223(11) 0.0018(9) 0.0003(9) 0.0154(10)
O2 0.0575(16) 0.0272(12) 0.0459(14) 0.0041(11) -0.0071(12) 0.0196(11)
O3 0.0580(16) 0.0351(13) 0.0398(13) -0.0144(11) -0.0060(11) 0.0220(12)
O4 0.0476(14) 0.0340(12) 0.0241(11) 0.0002(9) -0.0019(10) 0.0218(11)
O5 0.0439(13) 0.0255(12) 0.0237(11) -0.0013(9) -0.0027(9) 0.0160(10)
O6 0.0229(11) 0.0229(11) 0.0113(15) 0.000 0.000 0.0115(5)
O7 0.0368(13) 0.0363(12) 0.0273(12) 0.0145(9) 0.0127(9) 0.0202(10)
O8W 0.076(2) 0.0423(14) 0.0238(12) -0.0030(10) -0.0143(12) 0.0350(14)
O9W 0.064(4) 0.119(5) 0.053(3) -0.008(3) 0.003(3) 0.049(4)
O10W 0.050(3) 0.050(3) 0.039(5) 0.000 0.000 0.0249(16)
Sc1 0.0213(4) 0.0213(4) 0.0108(6) 0.000 0.000 0.0107(2)
Sc2 0.0279(3) 0.0235(3) 0.0157(3) 0.0019(2) 0.0002(2) 0.0138(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.258(4) . ?
C1 C5 1.415(4) . ?
C1 C2 1.458(4) . ?
C2 O2 1.223(4) . ?
C2 C3 1.508(4) . ?
C3 O3 1.217(4) . ?
C3 C4 1.478(4) . ?
C4 O4 1.257(3) . ?
C4 C5 1.432(4) . ?
C5 O5 1.293(4) . ?
O1 Sc2 2.308(2) . ?
O4 Sc2 2.178(2) 17 ?
O5 Sc1 2.247(2) . ?
O5 Sc2 2.301(2) . ?
O6 Sc1 2.082(3) . ?
O6 Sc2 2.0938(13) 3_665 ?
O6 Sc2 2.0938(13) 2_655 ?
O6 Sc2 2.0938(13) . ?
O7 Sc2 2.048(2) . ?
O7 Sc2 2.095(2) 3_665 ?
O8W Sc2 2.202(2) . ?
O9W O9W 1.758(6) 14_455 ?
O9W O9W 1.758(6) 15 ?
Sc1 O6 2.082(3) 16_655 ?
Sc1 O5 2.247(2) 18_545 ?
Sc1 O5 2.247(2) 17 ?
Sc1 O5 2.247(2) 3_665 ?
Sc1 O5 2.247(2) 2_655 ?
Sc1 O5 2.247(2) 16_655 ?
Sc1 Sc2 3.5154(5) 18_545 ?
Sc1 Sc2 3.5155(5) 17 ?
Sc1 Sc2 3.5155(5) 16_655 ?
Sc1 Sc2 3.5155(5) 2_655 ?
Sc2 O7 2.095(2) 2_655 ?
Sc2 O4 2.178(2) 18_545 ?
Sc2 Sc2 3.2953(9) 2_655 ?
Sc2 Sc2 3.2953(9) 3_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C5 121.3(3) . . ?
O1 C1 C2 129.6(3) . . ?
C5 C1 C2 109.1(3) . . ?
O2 C2 C1 128.2(3) . . ?
O2 C2 C3 126.0(3) . . ?
C1 C2 C3 105.7(2) . . ?
O3 C3 C4 127.2(3) . . ?
O3 C3 C2 125.2(3) . . ?
C4 C3 C2 107.5(2) . . ?
O4 C4 C5 129.1(3) . . ?
O4 C4 C3 124.5(3) . . ?
C5 C4 C3 106.4(2) . . ?
O5 C5 C1 117.3(3) . . ?
O5 C5 C4 131.6(3) . . ?
C1 C5 C4 111.1(3) . . ?
C1 O1 Sc2 114.27(18) . . ?
C4 O4 Sc2 147.0(2) . 17 ?
C5 O5 Sc1 141.56(18) . . ?
C5 O5 Sc2 115.33(18) . . ?
Sc1 O5 Sc2 101.23(8) . . ?
Sc1 O6 Sc2 114.68(7) . 3_665 ?
Sc1 O6 Sc2 114.68(7) . 2_655 ?
Sc2 O6 Sc2 103.80(8) 3_665 2_655 ?
Sc1 O6 Sc2 114.68(7) . . ?
Sc2 O6 Sc2 103.80(8) 3_665 . ?
Sc2 O6 Sc2 103.80(8) 2_655 . ?
Sc2 O7 Sc2 105.39(9) . 3_665 ?
O9W O9W O9W 119.98(2) 14_455 15 ?
O6 Sc1 O6 180.0 16_655 . ?
O6 Sc1 O5 68.88(5) 16_655 18_545 ?
O6 Sc1 O5 111.12(5) . 18_545 ?
O6 Sc1 O5 68.88(5) 16_655 17 ?
O6 Sc1 O5 111.12(5) . 17 ?
O5 Sc1 O5 107.78(5) 18_545 17 ?
O6 Sc1 O5 111.12(5) 16_655 3_665 ?
O6 Sc1 O5 68.88(5) . 3_665 ?
O5 Sc1 O5 180.0 18_545 3_665 ?
O5 Sc1 O5 72.22(5) 17 3_665 ?
O6 Sc1 O5 111.12(5) 16_655 2_655 ?
O6 Sc1 O5 68.88(5) . 2_655 ?
O5 Sc1 O5 72.23(5) 18_545 2_655 ?
O5 Sc1 O5 180.0 17 2_655 ?
O5 Sc1 O5 107.77(5) 3_665 2_655 ?
O6 Sc1 O5 111.12(5) 16_655 . ?
O6 Sc1 O5 68.88(5) . . ?
O5 Sc1 O5 72.23(5) 18_545 . ?
O5 Sc1 O5 72.23(5) 17 . ?
O5 Sc1 O5 107.77(5) 3_665 . ?
O5 Sc1 O5 107.77(5) 2_655 . ?
O6 Sc1 O5 68.88(5) 16_655 16_655 ?
O6 Sc1 O5 111.12(5) . 16_655 ?
O5 Sc1 O5 107.78(5) 18_545 16_655 ?
O5 Sc1 O5 107.77(5) 17 16_655 ?
O5 Sc1 O5 72.23(5) 3_665 16_655 ?
O5 Sc1 O5 72.23(5) 2_655 16_655 ?
O5 Sc1 O5 180.0 . 16_655 ?
O6 Sc1 Sc2 32.765(8) 16_655 18_545 ?
O6 Sc1 Sc2 147.236(8) . 18_545 ?
O5 Sc1 Sc2 39.94(5) 18_545 18_545 ?
O5 Sc1 Sc2 95.84(5) 17 18_545 ?
O5 Sc1 Sc2 140.06(5) 3_665 18_545 ?
O5 Sc1 Sc2 84.16(5) 2_655 18_545 ?
O5 Sc1 Sc2 104.12(5) . 18_545 ?
O5 Sc1 Sc2 75.88(5) 16_655 18_545 ?
O6 Sc1 Sc2 32.765(8) 16_655 17 ?
O6 Sc1 Sc2 147.236(9) . 17 ?
O5 Sc1 Sc2 75.88(5) 18_545 17 ?
O5 Sc1 Sc2 39.94(5) 17 17 ?
O5 Sc1 Sc2 104.12(5) 3_665 17 ?
O5 Sc1 Sc2 140.06(5) 2_655 17 ?
O5 Sc1 Sc2 84.16(5) . 17 ?
O5 Sc1 Sc2 95.84(5) 16_655 17 ?
Sc2 Sc1 Sc2 55.898(14) 18_545 17 ?
O6 Sc1 Sc2 32.764(8) 16_655 16_655 ?
O6 Sc1 Sc2 147.235(8) . 16_655 ?
O5 Sc1 Sc2 95.84(5) 18_545 16_655 ?
O5 Sc1 Sc2 75.88(5) 17 16_655 ?
O5 Sc1 Sc2 84.16(5) 3_665 16_655 ?
O5 Sc1 Sc2 104.12(5) 2_655 16_655 ?
O5 Sc1 Sc2 140.06(5) . 16_655 ?
O5 Sc1 Sc2 39.94(5) 16_655 16_655 ?
Sc2 Sc1 Sc2 55.898(14) 18_545 16_655 ?
Sc2 Sc1 Sc2 55.898(14) 17 16_655 ?
O6 Sc1 Sc2 147.236(9) 16_655 2_655 ?
O6 Sc1 Sc2 32.764(8) . 2_655 ?
O5 Sc1 Sc2 104.12(5) 18_545 2_655 ?
O5 Sc1 Sc2 140.06(5) 17 2_655 ?
O5 Sc1 Sc2 75.88(5) 3_665 2_655 ?
O5 Sc1 Sc2 39.94(5) 2_655 2_655 ?
O5 Sc1 Sc2 95.84(5) . 2_655 ?
O5 Sc1 Sc2 84.16(5) 16_655 2_655 ?
Sc2 Sc1 Sc2 124.103(14) 18_545 2_655 ?
Sc2 Sc1 Sc2 180.0 17 2_655 ?
Sc2 Sc1 Sc2 124.102(14) 16_655 2_655 ?
O7 Sc2 O6 75.91(7) . . ?
O7 Sc2 O7 102.39(12) . 2_655 ?
O6 Sc2 O7 74.91(7) . 2_655 ?
O7 Sc2 O4 174.52(9) . 18_545 ?
O6 Sc2 O4 106.07(8) . 18_545 ?
O7 Sc2 O4 83.09(9) 2_655 18_545 ?
O7 Sc2 O8W 87.95(10) . . ?
O6 Sc2 O8W 148.07(10) . . ?
O7 Sc2 O8W 82.12(9) 2_655 . ?
O4 Sc2 O8W 92.61(10) 18_545 . ?
O7 Sc2 O5 96.66(8) . . ?
O6 Sc2 O5 67.63(8) . . ?
O7 Sc2 O5 131.95(8) 2_655 . ?
O4 Sc2 O5 79.62(8) 18_545 . ?
O8W Sc2 O5 142.74(8) . . ?
O7 Sc2 O1 93.64(8) . . ?
O6 Sc2 O1 135.11(8) . . ?
O7 Sc2 O1 149.22(8) 2_655 . ?
O4 Sc2 O1 81.36(8) 18_545 . ?
O8W Sc2 O1 72.27(8) . . ?
O5 Sc2 O1 70.55(7) . . ?
O7 Sc2 Sc2 89.48(6) . 2_655 ?
O6 Sc2 Sc2 38.10(4) . 2_655 ?
O7 Sc2 Sc2 36.81(6) 2_655 2_655 ?
O4 Sc2 Sc2 95.16(7) 18_545 2_655 ?
O8W Sc2 Sc2 116.17(7) . 2_655 ?
O5 Sc2 Sc2 100.87(5) . 2_655 ?
O1 Sc2 Sc2 171.15(5) . 2_655 ?
O7 Sc2 Sc2 37.81(6) . 3_665 ?
O6 Sc2 Sc2 38.10(4) . 3_665 ?
O7 Sc2 Sc2 88.67(6) 2_655 3_665 ?
O4 Sc2 Sc2 143.88(6) 18_545 3_665 ?
O8W Sc2 Sc2 121.07(8) . 3_665 ?
O5 Sc2 Sc2 80.13(6) . 3_665 ?
O1 Sc2 Sc2 118.97(6) . 3_665 ?
Sc2 Sc2 Sc2 60.0 2_655 3_665 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        62.37
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.066