# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1042544'
_audit_update_record             
;
2015-01-08 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

 ?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C13 H8 N O5 Tb'

_chemical_formula_weight         417.12



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           Tetragonal

_symmetry_space_group_name_H-M   I4(1)/a



loop_

_symmetry_equiv_pos_as_xyz
















'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'



_cell_length_a                   30.2710(4)

_cell_length_b                   30.2710(4)

_cell_length_c                   8.2855(3)

_cell_angle_alpha                90.00

_cell_angle_beta                 90.00

_cell_angle_gamma                90.00

_cell_volume                     7592.3(3)

_cell_formula_units_Z            16

_cell_measurement_temperature    293(2)

_cell_measurement_reflns_used    4462

_cell_measurement_theta_min      3.4440

_cell_measurement_theta_max      29.0210



_exptl_crystal_description       BLOCK

_exptl_crystal_colour            Colorless

_exptl_crystal_size_max          0.32

_exptl_crystal_size_mid          0.31

_exptl_crystal_size_min          0.28

_exptl_crystal_density_meas      NONE

_exptl_crystal_density_diffrn    1.460

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             3168

_exptl_absorpt_coefficient_mu    3.738

_exptl_absorpt_correction_type   MULTI-SCAN

_exptl_absorpt_correction_T_min  0.3809

_exptl_absorpt_correction_T_max  0.4209

_exptl_absorpt_process_details   SADABS



_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  'multiwire proportional'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean NONE

_diffrn_standards_number         NONE

_diffrn_standards_interval_count NONE

_diffrn_standards_interval_time  NONE

_diffrn_standards_decay_%        NONE

_diffrn_reflns_number            7794

_diffrn_reflns_av_R_equivalents  0.0279

_diffrn_reflns_av_sigmaI/netI    0.0406

_diffrn_reflns_limit_h_min       -36

_diffrn_reflns_limit_h_max       23

_diffrn_reflns_limit_k_min       -31

_diffrn_reflns_limit_k_max       36

_diffrn_reflns_limit_l_min       -10

_diffrn_reflns_limit_l_max       9

_diffrn_reflns_theta_min         3.01

_diffrn_reflns_theta_max         25.50

_reflns_number_total             3519

_reflns_number_gt                3016

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Bruker FRAMBO'

_computing_cell_refinement       'Bruker FRAMBO'

_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 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)+(0.0232P)²+7.7443P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    CONSTR

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         3519

_refine_ls_number_parameters     181

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0338

_refine_ls_R_factor_gt           0.0253

_refine_ls_wR_factor_ref         0.0613

_refine_ls_wR_factor_gt          0.0593

_refine_ls_goodness_of_fit_ref   1.079

_refine_ls_restrained_S_all      1.079

_refine_ls_shift/su_max          0.003

_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 0.025772(6) 0.806925(6) 0.03945(2) 0.01359(7) Uani 1 1 d . . .
O1 O 0.05893(10) 0.77687(9) 0.2727(3) 0.0219(7) Uani 1 1 d . . .
O2 O 0.08155(9) 0.78225(9) 0.5292(3) 0.0210(7) Uani 1 1 d . . .
O3 O 0.06032(10) 1.14894(9) 0.2100(4) 0.0289(7) Uani 1 1 d . . .
O4 O -0.00198(10) 1.12777(9) 0.0864(3) 0.0272(7) Uani 1 1 d . . .
O5 O -0.04030(9) 0.76863(8) -0.0096(3) 0.0153(6) Uani 1 1 d . . .
H5 H -0.0613 0.7782 0.0492 0.023 Uiso 1 1 d R . .
N1 N 0.05714(11) 0.86418(11) 0.2388(4) 0.0189(8) Uani 1 1 d . . .
C1 C 0.07062(13) 0.79847(13) 0.3959(5) 0.0175(9) Uani 1 1 d . . .
C2 C 0.06973(14) 0.84826(13) 0.3820(5) 0.0212(10) Uani 1 1 d . . .
C3 C 0.07918(18) 0.87558(15) 0.5092(6) 0.0362(13) Uani 1 1 d . . .
H3 H 0.0895 0.8637 0.6056 0.043 Uiso 1 1 calc R . .
C4 C 0.0735(2) 0.92056(15) 0.4951(6) 0.0433(15) Uani 1 1 d . . .
H4 H 0.0790 0.9391 0.5824 0.052 Uiso 1 1 calc R . .
C5 C 0.05936(17) 0.93796(15) 0.3470(6) 0.0355(12) Uani 1 1 d . . .
C6 C 0.05256(16) 0.90745(14) 0.2237(6) 0.0291(11) Uani 1 1 d . . .
H6 H 0.0442 0.9183 0.1232 0.035 Uiso 1 1 calc R . .
C7 C 0.05172(18) 0.98546(15) 0.3170(6) 0.0394(13) Uani 1 1 d . . .
C8 C 0.0791(2) 1.01819(16) 0.3710(8) 0.065(2) Uani 1 1 d . . .
H8 H 0.1027 1.0109 0.4379 0.078 Uiso 1 1 calc R . .
C9 C 0.0726(2) 1.06184(17) 0.3287(7) 0.0613(19) Uani 1 1 d . . .
H9 H 0.0921 1.0833 0.3660 0.074 Uiso 1 1 calc R . .
C10 C 0.03787(17) 1.07390(15) 0.2326(6) 0.0312(12) Uani 1 1 d . . .
C11 C 0.00752(18) 1.04129(16) 0.1898(6) 0.0410(13) Uani 1 1 d . . .
H11 H -0.0176 1.0490 0.1314 0.049 Uiso 1 1 calc R . .
C12 C 0.01414(19) 0.99789(16) 0.2329(7) 0.0455(15) Uani 1 1 d . . .
H12 H -0.0068 0.9767 0.2053 0.055 Uiso 1 1 calc R . .
C13 C 0.03162(16) 1.12067(14) 0.1725(5) 0.0258(11) Uani 1 1 d . . .






_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 O5 2.347(3) . ?
Tb1 O4 2.348(3) 9_575 ?
Tb1 O1 2.360(3) . ?
Tb1 O5 2.364(3) 6_464 ?
Tb1 O3 2.375(3) 7_554 ?
Tb1 O5 2.383(3) 11_565 ?
Tb1 O2 2.429(3) 16_666 ?
Tb1 N1 2.576(3) . ?
Tb1 Tb1 3.7831(4) 6_464 ?
Tb1 Tb1 3.8187(3) 11_565 ?
Tb1 Tb1 3.8187(3) 16_665 ?
O1 C1 1.263(5) . ?
O2 C1 1.253(5) . ?
O2 Tb1 2.429(3) 11_566 ?
O3 C13 1.258(5) . ?
O3 Tb1 2.375(3) 8_354 ?
O4 C13 1.261(5) . ?
O4 Tb1 2.348(3) 9_575 ?
O5 Tb1 2.364(3) 6_464 ?
O5 Tb1 2.383(3) 16_665 ?
O5 H5 0.8499 . ?
N1 C6 1.323(5) . ?
N1 C2 1.336(5) . ?
C1 C2 1.512(5) . ?
C2 C3 1.369(6) . ?
C3 C4 1.377(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.403(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(6) . ?
C5 C7 1.477(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.367(7) . ?
C7 C12 1.386(7) . ?
C8 C9 1.381(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.369(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.394(7) . ?
C10 C13 1.512(6) . ?
C11 C12 1.376(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?



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











































































































O5 Tb1 O4 94.45(10) . 9_575 ?
O5 Tb1 O1 108.28(9) . . ?
O4 Tb1 O1 144.95(10) 9_575 . ?
O5 Tb1 O5 69.57(11) . 6_464 ?
O4 Tb1 O5 142.67(9) 9_575 6_464 ?
O1 Tb1 O5 71.85(9) . 6_464 ?
O5 Tb1 O3 142.30(10) . 7_554 ?
O4 Tb1 O3 97.75(11) 9_575 7_554 ?
O1 Tb1 O3 80.53(10) . 7_554 ?
O5 Tb1 O3 79.38(10) 6_464 7_554 ?
O5 Tb1 O5 69.51(10) . 11_565 ?
O4 Tb1 O5 73.60(9) 9_575 11_565 ?
O1 Tb1 O5 138.94(9) . 11_565 ?
O5 Tb1 O5 69.23(10) 6_464 11_565 ?
O3 Tb1 O5 80.00(10) 7_554 11_565 ?
O5 Tb1 O2 69.05(9) . 16_666 ?
O4 Tb1 O2 78.15(10) 9_575 16_666 ?
O1 Tb1 O2 85.37(9) . 16_666 ?
O5 Tb1 O2 122.53(9) 6_464 16_666 ?
O3 Tb1 O2 148.48(10) 7_554 16_666 ?
O5 Tb1 O2 126.97(9) 11_565 16_666 ?
O5 Tb1 N1 139.24(10) . . ?
O4 Tb1 N1 80.30(10) 9_575 . ?
O1 Tb1 N1 65.01(10) . . ?
O5 Tb1 N1 133.83(10) 6_464 . ?
O3 Tb1 N1 78.16(11) 7_554 . ?
O5 Tb1 N1 143.11(10) 11_565 . ?
O2 Tb1 N1 70.32(10) 16_666 . ?
O5 Tb1 Tb1 36.74(6) . 6_464 ?
O4 Tb1 Tb1 129.82(7) 9_575 6_464 ?
O1 Tb1 Tb1 79.87(7) . 6_464 ?
O5 Tb1 Tb1 36.43(6) 6_464 6_464 ?
O3 Tb1 Tb1 115.80(7) 7_554 6_464 ?
O5 Tb1 Tb1 76.71(6) 11_565 6_464 ?
O2 Tb1 Tb1 88.93(7) 16_666 6_464 ?
N1 Tb1 Tb1 139.91(7) . 6_464 ?
O5 Tb1 Tb1 76.30(6) . 11_565 ?
O4 Tb1 Tb1 108.10(7) 9_575 11_565 ?
O1 Tb1 Tb1 103.09(7) . 11_565 ?
O5 Tb1 Tb1 36.61(6) 6_464 11_565 ?
O3 Tb1 Tb1 66.01(7) 7_554 11_565 ?
O5 Tb1 Tb1 35.85(6) 11_565 11_565 ?
O2 Tb1 Tb1 145.22(7) 16_666 11_565 ?
N1 Tb1 Tb1 143.88(8) . 11_565 ?
Tb1 Tb1 Tb1 60.308(3) 6_464 11_565 ?
O5 Tb1 Tb1 36.48(6) . 16_665 ?
O4 Tb1 Tb1 71.94(7) 9_575 16_665 ?
O1 Tb1 Tb1 140.17(7) . 16_665 ?
O5 Tb1 Tb1 76.14(6) 6_464 16_665 ?
O3 Tb1 Tb1 116.23(8) 7_554 16_665 ?
O5 Tb1 Tb1 36.28(6) 11_565 16_665 ?
O2 Tb1 Tb1 92.48(7) 16_666 16_665 ?
N1 Tb1 Tb1 149.94(8) . 16_665 ?
Tb1 Tb1 Tb1 60.308(3) 6_464 16_665 ?
Tb1 Tb1 Tb1 59.385(6) 11_565 16_665 ?
C1 O1 Tb1 125.6(2) . . ?
C1 O2 Tb1 138.4(3) . 11_566 ?
C13 O3 Tb1 133.7(3) . 8_354 ?
C13 O4 Tb1 129.9(3) . 9_575 ?
Tb1 O5 Tb1 106.83(10) . 6_464 ?
Tb1 O5 Tb1 107.67(10) . 16_665 ?
Tb1 O5 Tb1 107.11(10) 6_464 16_665 ?
Tb1 O5 H5 111.7 . . ?
Tb1 O5 H5 111.6 6_464 . ?
Tb1 O5 H5 111.7 16_665 . ?
C6 N1 C2 118.1(4) . . ?
C6 N1 Tb1 124.5(3) . . ?
C2 N1 Tb1 115.6(2) . . ?
O2 C1 O1 125.7(4) . . ?
O2 C1 C2 117.5(4) . . ?
O1 C1 C2 116.7(4) . . ?
N1 C2 C3 121.7(4) . . ?
N1 C2 C1 115.6(4) . . ?
C3 C2 C1 122.7(4) . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 116.0(4) . . ?
C6 C5 C7 119.9(4) . . ?
C4 C5 C7 124.1(4) . . ?
N1 C6 C5 124.9(4) . . ?
N1 C6 H6 117.6 . . ?
C5 C6 H6 117.6 . . ?
C8 C7 C12 117.7(5) . . ?
C8 C7 C5 123.7(5) . . ?
C12 C7 C5 118.5(4) . . ?
C7 C8 C9 121.6(5) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C10 C9 C8 120.8(5) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 117.7(4) . . ?
C9 C10 C13 122.5(4) . . ?
C11 C10 C13 119.8(4) . . ?
C12 C11 C10 121.0(5) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C7 120.6(5) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
O3 C13 O4 125.5(4) . . ?
O3 C13 C10 118.0(4) . . ?
O4 C13 C10 116.5(4) . . ?



loop_

_geom_torsion_atom_site_label_1

_geom_torsion_atom_site_label_2

_geom_torsion_atom_site_label_3

_geom_torsion_atom_site_label_4

_geom_torsion

_geom_torsion_site_symmetry_1

_geom_torsion_site_symmetry_2

_geom_torsion_site_symmetry_3

_geom_torsion_site_symmetry_4

_geom_torsion_publ_flag



























































































O5 Tb1 O1 C1 -125.8(3) . . . . ?
O4 Tb1 O1 C1 2.0(4) 9_575 . . . ?
O5 Tb1 O1 C1 173.9(3) 6_464 . . . ?
O3 Tb1 O1 C1 92.0(3) 7_554 . . . ?
O5 Tb1 O1 C1 154.7(3) 11_565 . . . ?
O2 Tb1 O1 C1 -59.7(3) 16_666 . . . ?
N1 Tb1 O1 C1 10.8(3) . . . . ?
Tb1 Tb1 O1 C1 -149.4(3) 6_464 . . . ?
Tb1 Tb1 O1 C1 154.5(3) 11_565 . . . ?
Tb1 Tb1 O1 C1 -148.0(3) 16_665 . . . ?
O4 Tb1 O5 Tb1 165.84(11) 9_575 . . 6_464 ?
O1 Tb1 O5 Tb1 -41.22(12) . . . 6_464 ?
O5 Tb1 O5 Tb1 20.54(13) 6_464 . . 6_464 ?
O3 Tb1 O5 Tb1 57.06(19) 7_554 . . 6_464 ?
O5 Tb1 O5 Tb1 95.19(9) 11_565 . . 6_464 ?
O2 Tb1 O5 Tb1 -118.66(12) 16_666 . . 6_464 ?
N1 Tb1 O5 Tb1 -113.87(14) . . . 6_464 ?
Tb1 Tb1 O5 Tb1 58.28(8) 11_565 . . 6_464 ?
Tb1 Tb1 O5 Tb1 114.77(15) 16_665 . . 6_464 ?
O4 Tb1 O5 Tb1 51.07(11) 9_575 . . 16_665 ?
O1 Tb1 O5 Tb1 -155.99(10) . . . 16_665 ?
O5 Tb1 O5 Tb1 -94.23(8) 6_464 . . 16_665 ?
O3 Tb1 O5 Tb1 -57.71(19) 7_554 . . 16_665 ?
O5 Tb1 O5 Tb1 -19.58(10) 11_565 . . 16_665 ?
O2 Tb1 O5 Tb1 126.57(12) 16_666 . . 16_665 ?
N1 Tb1 O5 Tb1 131.36(13) . . . 16_665 ?
Tb1 Tb1 O5 Tb1 -114.77(15) 6_464 . . 16_665 ?
Tb1 Tb1 O5 Tb1 -56.50(8) 11_565 . . 16_665 ?
O5 Tb1 N1 C6 -85.1(4) . . . . ?
O4 Tb1 N1 C6 0.5(4) 9_575 . . . ?
O1 Tb1 N1 C6 -174.5(4) . . . . ?
O5 Tb1 N1 C6 163.0(3) 6_464 . . . ?
O3 Tb1 N1 C6 100.6(4) 7_554 . . . ?
O5 Tb1 N1 C6 45.6(4) 11_565 . . . ?
O2 Tb1 N1 C6 -80.3(4) 16_666 . . . ?
Tb1 Tb1 N1 C6 -143.2(3) 6_464 . . . ?
Tb1 Tb1 N1 C6 107.9(3) 11_565 . . . ?
Tb1 Tb1 N1 C6 -22.1(4) 16_665 . . . ?
O5 Tb1 N1 C2 79.4(3) . . . . ?
O4 Tb1 N1 C2 164.9(3) 9_575 . . . ?
O1 Tb1 N1 C2 -10.0(3) . . . . ?
O5 Tb1 N1 C2 -32.5(4) 6_464 . . . ?
O3 Tb1 N1 C2 -95.0(3) 7_554 . . . ?
O5 Tb1 N1 C2 -149.9(3) 11_565 . . . ?
O2 Tb1 N1 C2 84.1(3) 16_666 . . . ?
Tb1 Tb1 N1 C2 21.2(4) 6_464 . . . ?
Tb1 Tb1 N1 C2 -87.6(3) 11_565 . . . ?
Tb1 Tb1 N1 C2 142.4(2) 16_665 . . . ?
Tb1 O2 C1 O1 -42.7(6) 11_566 . . . ?
Tb1 O2 C1 C2 135.1(3) 11_566 . . . ?
Tb1 O1 C1 O2 167.8(3) . . . . ?
Tb1 O1 C1 C2 -10.0(5) . . . . ?
C6 N1 C2 C3 -2.2(7) . . . . ?
Tb1 N1 C2 C3 -167.7(4) . . . . ?
C6 N1 C2 C1 175.0(4) . . . . ?
Tb1 N1 C2 C1 9.5(5) . . . . ?
O2 C1 C2 N1 -178.9(4) . . . . ?
O1 C1 C2 N1 -0.9(6) . . . . ?
O2 C1 C2 C3 -1.7(7) . . . . ?
O1 C1 C2 C3 176.2(4) . . . . ?
N1 C2 C3 C4 3.7(8) . . . . ?
C1 C2 C3 C4 -173.3(5) . . . . ?
C2 C3 C4 C5 -2.1(8) . . . . ?
C3 C4 C5 C6 -0.6(8) . . . . ?
C3 C4 C5 C7 179.5(5) . . . . ?
C2 N1 C6 C5 -0.8(7) . . . . ?
Tb1 N1 C6 C5 163.3(4) . . . . ?
C4 C5 C6 N1 2.2(8) . . . . ?
C7 C5 C6 N1 -177.9(5) . . . . ?
C6 C5 C7 C8 -137.8(6) . . . . ?
C4 C5 C7 C8 42.1(9) . . . . ?
C6 C5 C7 C12 44.0(8) . . . . ?
C4 C5 C7 C12 -136.2(6) . . . . ?
C12 C7 C8 C9 -7.2(10) . . . . ?
C5 C7 C8 C9 174.5(6) . . . . ?
C7 C8 C9 C10 1.1(11) . . . . ?
C8 C9 C10 C11 4.9(9) . . . . ?
C8 C9 C10 C13 -175.0(6) . . . . ?
C9 C10 C11 C12 -4.7(8) . . . . ?
C13 C10 C11 C12 175.2(5) . . . . ?
C10 C11 C12 C7 -1.4(9) . . . . ?
C8 C7 C12 C11 7.3(9) . . . . ?
C5 C7 C12 C11 -174.3(5) . . . . ?
Tb1 O3 C13 O4 41.2(7) 8_354 . . . ?
Tb1 O3 C13 C10 -139.9(3) 8_354 . . . ?
Tb1 O4 C13 O3 0.3(7) 9_575 . . . ?
Tb1 O4 C13 C10 -178.6(3) 9_575 . . . ?
C9 C10 C13 O3 1.9(7) . . . . ?
C11 C10 C13 O3 -178.1(5) . . . . ?
C9 C10 C13 O4 -179.2(5) . . . . ?
C11 C10 C13 O4 0.9(7) . . . . ?



_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        25.50

_diffrn_measured_fraction_theta_full 0.998

_refine_diff_density_max         0.511

_refine_diff_density_min         -0.485

_refine_diff_density_rms         0.102


# 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
_platon_squeeze_void_content
1 0.250 0.000 0.749 781 95 ' '
2 0.250 0.500 0.229 781 95 ' '
3 0.750 0.000 0.729 781 95 ' '
4 0.750 0.500 0.249 781 95 ' '
_platon_squeeze_details          
;?
;

