# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_x
_database_code_depnum_ccdc_archive 'CCDC 1063756'
_audit_update_record             
;
2015-07-02 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C240 H288 N36 O90 Tb6'
_chemical_formula_weight         6070.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           CUBIC
_symmetry_space_group_name_H-M   Im-3

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

_cell_length_a                   26.7264(13)
_cell_length_b                   26.7264(13)
_cell_length_c                   26.7264(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     19090.7(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    24310
_cell_measurement_theta_min      2.1536
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6180
_exptl_absorpt_coefficient_mu    1.163
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6254
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         3873
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            80259
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         27.48
_reflns_number_total             3867
_reflns_number_gt                3259
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0400P)²+98.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00136(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3867
_refine_ls_number_parameters     184
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1521
_refine_ls_wR_factor_gt          0.1466
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_restrained_S_all      1.203
_refine_ls_shift/su_max          0.002
_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
Tb1 Tb 0.0000 0.5000 0.372971(15) 0.0411(2) Uani 1 4 d S . .
O1 O 0.0573(5) 0.4281(5) 0.3938(3) 0.065(3) Uani 0.502(9) 1 d PDU A 1
O2 O 0.0369(3) 0.4318(3) 0.3202(3) 0.067(2) Uani 0.502(9) 1 d PDU A 1
O1B O 0.0679(6) 0.4453(4) 0.3940(2) 0.068(3) Uani 0.498(9) 1 d PDU A 2
O2B O 0.0668(3) 0.4674(3) 0.3205(3) 0.063(2) Uani 0.498(9) 1 d PDU . 2
N1 N 0.2734(2) 0.3279(2) 0.2588(2) 0.0896(19) Uani 1 1 d . . .
C1 C 0.0741(2) 0.4303(2) 0.3505(2) 0.0749(17) Uani 1 1 d D . .
C2 C 0.1190(2) 0.3984(2) 0.3383(2) 0.0748(17) Uani 1 1 d . A .
C3 C 0.1378(3) 0.3994(3) 0.2905(3) 0.121(3) Uani 1 1 d . . .
H3A H 0.1218 0.4182 0.2660 0.145 Uiso 1 1 calc R A .
C4 C 0.1802(3) 0.3725(3) 0.2785(3) 0.118(3) Uani 1 1 d . A .
H4A H 0.1932 0.3745 0.2463 0.141 Uiso 1 1 calc R . .
C5 C 0.2032(2) 0.3431(3) 0.3128(2) 0.085(2) Uani 1 1 d . . .
C6 C 0.1839(3) 0.3404(3) 0.3611(2) 0.090(2) Uani 1 1 d . A .
H6A H 0.1987 0.3199 0.3850 0.108 Uiso 1 1 calc R . .
C7 C 0.1420(2) 0.3689(3) 0.3728(2) 0.081(2) Uani 1 1 d . . .
H7A H 0.1292 0.3677 0.4052 0.097 Uiso 1 1 calc R A .
C8 C 0.2471(2) 0.3131(3) 0.2989(2) 0.086(2) Uani 1 1 d . A .
O3 O 0.0000 0.5000 0.4577(2) 0.073(2) Uani 1 4 d SD . .
C9 C 0.0175(7) 0.5000 0.5000 0.066(6) Uani 0.50 4 d SPD . .
N2 N 0.0000 0.3275(5) 0.5000 0.098(4) Uani 1 4 d S . .
C10 C 0.0392(14) 0.3677(9) 0.5000 0.160(13) Uani 0.50 2 d SP . .
C11 C 0.0000 0.2997(11) 0.4538(11) 0.148(12) Uani 0.50 2 d SP . .
O1W O 0.3726(2) 0.3726(2) 0.3726(2) 0.046(2) Uiso 0.50 3 d SP . .
O7W O 0.2549(16) 0.5000 0.3669(15) 0.145(13) Uiso 0.25 2 d SP . .
N3 N 0.1612(11) 0.5000 0.5000 0.147(14) Uani 0.50 4 d SP . .
C12 C 0.1285(14) 0.4507(16) 0.5000 0.087(12) Uani 0.25 2 d SP . .
C13 C 0.186(2) 0.5000 0.449(2) 0.14(2) Uani 0.25 2 d SP . .
O4 O 0.1625(10) 0.3197(11) 0.5000 0.185(9) Uiso 0.50 2 d SPD . .
N5 N 0.1916(10) 0.2394(10) 0.5000 0.136(8) Uiso 0.50 2 d SPD . .
C14 C 0.1541(12) 0.2731(10) 0.5000 0.191(16) Uiso 0.50 2 d SPD . .
C15 C 0.1912(15) 0.1862(10) 0.5000 0.188(15) Uiso 0.50 2 d SPD . .
C16 C 0.2393(13) 0.2629(16) 0.5000 0.222(19) Uiso 0.50 2 d SPD . .


_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
Tb1 O3 2.264(7) . ?
Tb1 O1B 2.397(13) 2_565 ?
Tb1 O1B 2.397(13) 27_565 ?
Tb1 O1B 2.397(13) 28 ?
Tb1 O1B 2.397(13) . ?
Tb1 O2B 2.431(6) 2_565 ?
Tb1 O2B 2.431(6) 27_565 ?
Tb1 O2B 2.431(6) 28 ?
Tb1 O2B 2.431(6) . ?
Tb1 O2 2.505(7) 2_565 ?
Tb1 O2 2.505(7) 27_565 ?
Tb1 O2 2.505(7) 28 ?
O1 C1 1.243(8) . ?
O2 C1 1.282(7) . ?
O1B C1 1.240(9) . ?
O2B C1 1.290(7) . ?
O2B O2B 1.740(15) 27_565 ?
N1 C8 1.343(7) . ?
N1 C8 1.350(7) 9 ?
C1 C2 1.510(7) . ?
C2 C7 1.361(8) . ?
C2 C3 1.373(8) . ?
C3 C4 1.380(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.355(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.392(8) . ?
C5 C8 1.469(7) . ?
C6 C7 1.391(8) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 N1 1.350(7) 5 ?
O3 C9 1.223(7) 25_566 ?
O3 C9 1.223(7) . ?
C9 C9 0.93(4) 25_566 ?
C9 O3 1.223(7) 25_566 ?
N2 C11 1.44(2) . ?
N2 C11 1.44(2) 26_556 ?
N2 C10 1.50(2) 3_556 ?
N2 C10 1.50(2) . ?
N3 C13 1.52(5) 26_556 ?
N3 C13 1.52(5) . ?
N3 C12 1.58(4) 27_565 ?
N3 C12 1.58(4) . ?
O4 C14 1.266(10) . ?
N5 C14 1.350(10) . ?
N5 C16 1.419(10) . ?
N5 C15 1.422(10) . ?

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
O3 Tb1 O1B 76.43(16) . 2_565 ?
O3 Tb1 O1B 76.43(16) . 27_565 ?
O1B Tb1 O1B 98.4(7) 2_565 27_565 ?
O3 Tb1 O1B 76.43(16) . 28 ?
O1B Tb1 O1B 75.1(7) 2_565 28 ?
O1B Tb1 O1B 152.9(3) 27_565 28 ?
O3 Tb1 O1B 76.43(16) . . ?
O1B Tb1 O1B 152.9(3) 2_565 . ?
O1B Tb1 O1B 75.1(7) 27_565 . ?
O1B Tb1 O1B 98.4(7) 28 . ?
O3 Tb1 O2B 125.21(16) . 2_565 ?
O1B Tb1 O2B 50.3(2) 2_565 2_565 ?
O1B Tb1 O2B 118.2(4) 27_565 2_565 ?
O1B Tb1 O2B 78.3(4) 28 2_565 ?
O1B Tb1 O2B 155.4(3) . 2_565 ?
O3 Tb1 O2B 125.21(16) . 27_565 ?
O1B Tb1 O2B 118.2(4) 2_565 27_565 ?
O1B Tb1 O2B 50.3(2) 27_565 27_565 ?
O1B Tb1 O2B 155.4(3) 28 27_565 ?
O1B Tb1 O2B 78.3(4) . 27_565 ?
O2B Tb1 O2B 94.5(4) 2_565 27_565 ?
O3 Tb1 O2B 125.21(16) . 28 ?
O1B Tb1 O2B 78.3(4) 2_565 28 ?
O1B Tb1 O2B 155.4(3) 27_565 28 ?
O1B Tb1 O2B 50.3(2) 28 28 ?
O1B Tb1 O2B 118.2(4) . 28 ?
O2B Tb1 O2B 41.9(4) 2_565 28 ?
O2B Tb1 O2B 109.6(3) 27_565 28 ?
O3 Tb1 O2B 125.21(16) . . ?
O1B Tb1 O2B 155.4(3) 2_565 . ?
O1B Tb1 O2B 78.3(4) 27_565 . ?
O1B Tb1 O2B 118.2(4) 28 . ?
O1B Tb1 O2B 50.3(2) . . ?
O2B Tb1 O2B 109.6(3) 2_565 . ?
O2B Tb1 O2B 41.9(4) 27_565 . ?
O2B Tb1 O2B 94.5(4) 28 . ?
O3 Tb1 O2 124.24(17) . 2_565 ?
O1B Tb1 O2 52.5(3) 2_565 2_565 ?
O1B Tb1 O2 89.2(4) 27_565 2_565 ?
O1B Tb1 O2 106.1(4) 28 2_565 ?
O1B Tb1 O2 150.8(3) . 2_565 ?
O2B Tb1 O2 29.1(2) 2_565 2_565 ?
O2B Tb1 O2 72.8(3) 27_565 2_565 ?
O2B Tb1 O2 69.3(3) 28 2_565 ?
O2B Tb1 O2 103.0(2) . 2_565 ?
O3 Tb1 O2 124.24(18) . 27_565 ?
O1B Tb1 O2 89.2(4) 2_565 27_565 ?
O1B Tb1 O2 52.5(3) 27_565 27_565 ?
O1B Tb1 O2 150.8(3) 28 27_565 ?
O1B Tb1 O2 106.1(4) . 27_565 ?
O2B Tb1 O2 72.8(3) 2_565 27_565 ?
O2B Tb1 O2 29.1(2) 27_565 27_565 ?
O2B Tb1 O2 103.0(2) 28 27_565 ?
O2B Tb1 O2 69.3(3) . 27_565 ?
O2 Tb1 O2 46.3(3) 2_565 27_565 ?
O3 Tb1 O2 124.24(18) . 28 ?
O1B Tb1 O2 106.1(4) 2_565 28 ?
O1B Tb1 O2 150.8(3) 27_565 28 ?
O1B Tb1 O2 52.5(3) 28 28 ?
O1B Tb1 O2 89.2(4) . 28 ?
O2B Tb1 O2 69.3(3) 2_565 28 ?
O2B Tb1 O2 103.0(2) 27_565 28 ?
O2B Tb1 O2 29.1(2) 28 28 ?
O2B Tb1 O2 72.8(3) . 28 ?
O2 Tb1 O2 93.3(4) 2_565 28 ?
O2 Tb1 O2 111.5(3) 27_565 28 ?
C1 O1 Tb1 88.7(7) . . ?
C1 O2 Tb1 88.4(4) . . ?
C1 O1B Tb1 94.4(7) . . ?
C1 O2B O2B 140.2(5) . 27_565 ?
C1 O2B Tb1 91.5(4) . . ?
O2B O2B Tb1 69.03(18) 27_565 . ?
C8 N1 C8 115.2(6) . 9 ?
O1B C1 O1 25.2(8) . . ?
O1B C1 O2 118.6(9) . . ?
O1 C1 O2 108.1(7) . . ?
O1B C1 O2B 108.4(7) . . ?
O1 C1 O2B 124.2(9) . . ?
O2 C1 O2B 57.8(5) . . ?
O1B C1 C2 119.4(8) . . ?
O1 C1 C2 117.5(8) . . ?
O2 C1 C2 119.8(6) . . ?
O2B C1 C2 114.8(6) . . ?
O1B C1 Tb1 59.2(6) . . ?
O1 C1 Tb1 64.8(7) . . ?
O2 C1 Tb1 64.2(4) . . ?
O2B C1 Tb1 60.9(4) . . ?
C2 C1 Tb1 172.3(5) . . ?
C7 C2 C3 118.5(5) . . ?
C7 C2 C1 122.7(5) . . ?
C3 C2 C1 118.8(5) . . ?
C2 C3 C4 120.4(6) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C5 C4 C3 121.2(6) . . ?
C5 C4 H4A 119.4 . . ?
C3 C4 H4A 119.4 . . ?
C4 C5 C6 119.3(5) . . ?
C4 C5 C8 120.5(5) . . ?
C6 C5 C8 120.1(5) . . ?
C7 C6 C5 118.6(6) . . ?
C7 C6 H6A 120.7 . . ?
C5 C6 H6A 120.7 . . ?
C2 C7 C6 121.9(5) . . ?
C2 C7 H7A 119.0 . . ?
C6 C7 H7A 119.0 . . ?
N1 C8 N1 124.8(6) . 5 ?
N1 C8 C5 117.3(5) . . ?
N1 C8 C5 117.9(5) 5 . ?
C9 O3 C9 44.8(17) 25_566 . ?
C9 O3 Tb1 157.6(8) 25_566 . ?
C9 O3 Tb1 157.6(8) . . ?
C9 C9 O3 67.6(8) 25_566 . ?
C9 C9 O3 67.6(8) 25_566 25_566 ?
O3 C9 O3 135.2(17) . 25_566 ?
C11 N2 C11 118(3) . 26_556 ?
C11 N2 C10 111.6(11) . 3_556 ?
C11 N2 C10 111.6(11) 26_556 3_556 ?
C11 N2 C10 111.6(11) . . ?
C11 N2 C10 111.6(11) 26_556 . ?
C10 N2 C10 89(3) 3_556 . ?
C13 N3 C13 128(5) 26_556 . ?
C13 N3 C12 104.0(14) 26_556 27_565 ?
C13 N3 C12 104.0(14) . 27_565 ?
C13 N3 C12 104.0(14) 26_556 . ?
C13 N3 C12 104.0(14) . . ?
C12 N3 C12 113(4) 27_565 . ?
C14 N5 C16 112(3) . . ?
C14 N5 C15 131(3) . . ?
C16 N5 C15 117(3) . . ?
O4 C14 N5 122(3) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.449
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.144
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 2078.9 22.6
2 0.500 0.500 0.500 2079.1 22.6
_platon_squeeze_details          
;
;
