# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  from this site to visualise CIF-encoded structures and 
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data_zwf

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H12 N2 O13 Tb, H2O'
_chemical_formula_sum            'C28 H14 N2 O14 Tb'
_chemical_formula_weight         761.34

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           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   28.2870(14)
_cell_length_b                   6.8971(3)
_cell_length_c                   30.2116(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.585(4)
_cell_angle_gamma                90.00
_cell_volume                     5811.9(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9532
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      27.51

_exptl_crystal_description       needle-like
_exptl_crystal_colour            'colourless '
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5742
_exptl_absorpt_coefficient_mu    2.508
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6647
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0114
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         27.52
_reflns_number_total             6647
_reflns_number_gt                6285
_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 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. 
;

_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^)+(0.0433P)^2^+230.4112P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6647
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1672
_refine_ls_wR_factor_gt          0.1658
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_restrained_S_all      1.173
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.002

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 0.214058(13) 0.77916(6) 0.160909(11) 0.02454(13) Uani 1 1 d . . .
O2 O 0.1529(2) 0.5370(10) 0.14927(19) 0.0349(14) Uani 1 1 d . . .
O3 O 0.1504(2) 1.0163(9) 0.14905(17) 0.0330(13) Uani 1 1 d . . .
N4 N 0.1687(2) 0.7363(10) 0.2232(2) 0.0257(14) Uani 1 1 d . . .
N5 N 0.1745(2) 0.8241(10) 0.08160(19) 0.0236(13) Uani 1 1 d . . .
O6 O 0.0922(2) 1.1745(9) 0.10413(19) 0.0357(14) Uani 1 1 d . . .
O7 O 0.2391(2) 0.9859(10) 0.22476(17) 0.0350(14) Uani 1 1 d . . .
O8 O 0.0494(3) 0.5749(14) 0.4857(2) 0.060(2) Uani 1 1 d . . .
C9 C 0.1895(3) 0.7207(12) 0.0494(2) 0.0262(16) Uani 1 1 d . . .
O10 O -0.0151(3) 0.9232(14) -0.1948(2) 0.056(2) Uani 1 1 d . . .
C11 C 0.1375(3) 0.9448(12) 0.0717(2) 0.0248(15) Uani 1 1 d . . .
C12 C 0.1023(3) 0.8711(12) -0.0531(2) 0.0283(17) Uani 1 1 d . . .
C13 C 0.1276(3) 0.8570(12) -0.0058(2) 0.0261(16) Uani 1 1 d . . .
C14 C 0.2329(3) 0.5948(13) 0.0650(3) 0.0302(17) Uani 1 1 d . . .
C15 C 0.1276(3) 0.8420(13) -0.0884(2) 0.0313(18) Uani 1 1 d . . .
H15 H 0.1603 0.8167 -0.0825 0.038 Uiso 1 1 calc R . .
O16 O -0.0191(3) 0.5231(14) 0.4396(2) 0.057(2) Uani 1 1 d . . .
C17 C 0.0974(3) 0.6381(13) 0.4133(3) 0.0337(19) Uani 1 1 d . . .
H17 H 0.1148 0.6472 0.4422 0.040 Uiso 1 1 calc R . .
O18 O 0.2482(2) 0.5971(11) 0.10714(19) 0.0429(17) Uani 1 1 d . . .
C19 C 0.1333(3) 0.6094(12) 0.2203(2) 0.0263(16) Uani 1 1 d . . .
C20 C 0.1576(3) 0.8138(13) 0.2975(2) 0.0282(16) Uani 1 1 d . . .
H20 H 0.1671 0.8848 0.3236 0.034 Uiso 1 1 calc R . .
O21 O 0.0900(2) 0.3843(10) 0.1697(2) 0.0354(14) Uani 1 1 d . . .
O22 O 0.2503(2) 0.5023(11) 0.03687(19) 0.0431(17) Uani 1 1 d . . .
C23 C 0.1199(3) 0.6825(12) 0.2947(3) 0.0287(17) Uani 1 1 d . . .
C25 C 0.1248(3) 0.5018(13) 0.1760(3) 0.0298(17) Uani 1 1 d . . .
C26 C 0.1131(3) 0.9681(12) 0.0285(2) 0.0292(17) Uani 1 1 d . . .
H26 H 0.0877 1.0550 0.0223 0.035 Uiso 1 1 calc R . .
C27 C 0.2222(3) 0.9754(14) 0.2605(2) 0.0310(18) Uani 1 1 d . . .
C28 C 0.1038(3) 0.8508(13) -0.1325(3) 0.0317(18) Uani 1 1 d . . .
H28 H 0.1205 0.8315 -0.1561 0.038 Uiso 1 1 calc R . .
C29 C 0.1809(3) 0.8380(13) 0.2610(2) 0.0270(16) Uani 1 1 d . . .
C30 C 0.0552(3) 0.8882(12) -0.1411(3) 0.0318(18) Uani 1 1 d . . .
C31 C 0.0458(3) 0.6070(13) 0.3275(3) 0.0330(18) Uani 1 1 d . . .
H31 H 0.0285 0.5951 0.2987 0.040 Uiso 1 1 calc R . .
C32 C 0.1665(3) 0.7327(12) 0.0049(2) 0.0290(17) Uani 1 1 d . . .
H32 H 0.1770 0.6585 -0.0172 0.035 Uiso 1 1 calc R . .
C33 C 0.0295(3) 0.9157(13) -0.1064(3) 0.0324(18) Uani 1 1 d . . .
H33 H -0.0033 0.9391 -0.1126 0.039 Uiso 1 1 calc R . .
C34 C 0.0492(3) 0.5962(12) 0.4073(3) 0.0300(17) Uani 1 1 d . . .
C35 C 0.1201(3) 0.6666(13) 0.3770(3) 0.0323(18) Uani 1 1 d . . .
H35 H 0.1526 0.6965 0.3814 0.039 Uiso 1 1 calc R . .
C36 C 0.0227(3) 0.5807(13) 0.3643(3) 0.0342(19) Uani 1 1 d . . .
H36 H -0.0099 0.5532 0.3602 0.041 Uiso 1 1 calc R . .
C37 C 0.1258(3) 1.0531(12) 0.1115(2) 0.0262(16) Uani 1 1 d . . .
O38 O 0.0536(3) 0.8782(13) -0.2197(2) 0.053(2) Uani 1 1 d . . .
O39 O 0.2634(3) 0.5669(13) 0.2040(2) 0.056(2) Uani 1 1 d . . .
C40 C 0.1074(3) 0.5768(13) 0.2545(3) 0.0306(17) Uani 1 1 d . . .
H40 H 0.0824 0.4876 0.2511 0.037 Uiso 1 1 calc R . .
C41 C 0.0947(3) 0.6510(12) 0.3334(3) 0.0276(16) Uani 1 1 d . . .
C42 C 0.0532(3) 0.9078(13) -0.0623(2) 0.0304(17) Uani 1 1 d . . .
H42 H 0.0363 0.9270 -0.0388 0.037 Uiso 1 1 calc R . .
C43 C 0.0260(4) 0.5644(14) 0.4473(3) 0.038(2) Uani 1 1 d . . .
C46 C 0.0306(4) 0.8961(13) -0.1887(3) 0.036(2) Uani 1 1 d . . .
O49 O 0.2581(3) 1.0449(16) 0.1361(2) 0.071(3) Uani 1 1 d . . .
O24 O 0.2714(3) 0.1168(12) 0.0536(2) 0.056(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
Tb1 0.0261(2) 0.0392(2) 0.00800(16) 0.00130(13) 0.00207(12) 0.00520(15)
O2 0.044(3) 0.040(3) 0.023(3) -0.011(3) 0.012(2) -0.004(3)
O3 0.043(3) 0.043(3) 0.010(2) -0.005(2) -0.003(2) 0.012(3)
N4 0.029(3) 0.035(4) 0.014(3) -0.004(3) 0.005(2) -0.002(3)
N5 0.030(3) 0.030(3) 0.010(3) -0.002(2) 0.000(2) 0.006(3)
O6 0.040(3) 0.038(3) 0.026(3) -0.013(3) -0.005(2) 0.015(3)
O7 0.040(3) 0.057(4) 0.009(2) -0.004(2) 0.005(2) -0.017(3)
O8 0.071(5) 0.089(6) 0.028(4) -0.003(4) 0.029(4) -0.025(5)
C9 0.033(4) 0.029(4) 0.016(3) -0.002(3) 0.001(3) 0.005(3)
O10 0.050(4) 0.086(6) 0.026(3) 0.000(4) -0.017(3) -0.004(4)
C11 0.030(4) 0.027(4) 0.016(3) -0.008(3) 0.000(3) 0.001(3)
C12 0.042(5) 0.028(4) 0.010(3) -0.002(3) -0.008(3) 0.002(3)
C13 0.038(4) 0.029(4) 0.010(3) -0.001(3) -0.002(3) 0.003(3)
C14 0.033(4) 0.039(5) 0.019(3) 0.001(3) 0.004(3) 0.013(4)
C15 0.038(4) 0.038(4) 0.014(3) 0.001(3) -0.007(3) 0.002(4)
O16 0.054(4) 0.088(6) 0.036(4) 0.005(4) 0.027(3) -0.014(4)
C17 0.051(5) 0.037(5) 0.016(3) 0.007(3) 0.013(3) 0.002(4)
O18 0.042(4) 0.069(5) 0.017(3) 0.003(3) 0.002(2) 0.026(3)
C19 0.027(4) 0.035(4) 0.018(3) -0.006(3) 0.005(3) -0.002(3)
C20 0.033(4) 0.036(4) 0.016(3) -0.007(3) 0.005(3) -0.005(3)
O21 0.038(3) 0.040(3) 0.030(3) -0.014(3) 0.011(3) -0.007(3)
O22 0.054(4) 0.061(4) 0.014(3) -0.003(3) 0.003(3) 0.027(3)
C23 0.039(4) 0.028(4) 0.022(4) -0.001(3) 0.015(3) 0.002(3)
C25 0.034(4) 0.032(4) 0.023(4) -0.010(3) 0.004(3) -0.001(3)
C26 0.040(4) 0.031(4) 0.013(3) -0.006(3) -0.005(3) 0.009(3)
C27 0.033(4) 0.049(5) 0.011(3) -0.007(3) 0.004(3) -0.011(4)
C28 0.044(5) 0.036(4) 0.013(3) 0.003(3) 0.000(3) -0.004(4)
C29 0.029(4) 0.042(5) 0.009(3) -0.004(3) 0.002(3) -0.008(3)
C30 0.047(5) 0.028(4) 0.015(3) 0.003(3) -0.011(3) -0.005(4)
C31 0.042(5) 0.035(4) 0.025(4) -0.005(3) 0.016(3) -0.008(4)
C32 0.040(4) 0.035(4) 0.011(3) -0.003(3) 0.001(3) 0.005(4)
C33 0.036(4) 0.033(4) 0.023(4) -0.003(3) -0.010(3) 0.000(4)
C34 0.046(5) 0.027(4) 0.022(4) -0.001(3) 0.021(3) -0.003(3)
C35 0.038(4) 0.036(4) 0.026(4) 0.001(3) 0.011(3) 0.000(4)
C36 0.038(5) 0.036(5) 0.033(4) -0.006(4) 0.019(4) -0.009(4)
C37 0.033(4) 0.031(4) 0.013(3) -0.005(3) -0.001(3) 0.003(3)
O38 0.057(4) 0.083(6) 0.014(3) 0.003(3) -0.010(3) 0.006(4)
O39 0.060(4) 0.094(6) 0.015(3) 0.018(3) 0.009(3) 0.041(4)
C40 0.040(4) 0.036(4) 0.018(4) -0.008(3) 0.011(3) -0.007(4)
C41 0.040(4) 0.025(4) 0.020(3) 0.001(3) 0.011(3) -0.004(3)
C42 0.041(5) 0.035(4) 0.013(3) -0.002(3) -0.004(3) 0.005(4)
C43 0.054(6) 0.038(5) 0.029(4) -0.003(4) 0.026(4) -0.007(4)
C46 0.052(5) 0.035(5) 0.016(4) 0.002(3) -0.008(4) -0.009(4)
O49 0.071(5) 0.122(8) 0.020(3) -0.014(4) 0.012(3) -0.053(6)
O24 0.093(6) 0.054(5) 0.019(3) 0.008(3) 0.004(3) 0.016(4)

_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 O39 2.275(7) . ?
Tb1 O18 2.381(6) . ?
Tb1 O2 2.389(6) . ?
Tb1 O49 2.405(9) . ?
Tb1 O7 2.409(6) . ?
Tb1 O3 2.416(6) . ?
Tb1 N4 2.464(6) . ?
Tb1 N5 2.489(6) . ?
O2 C25 1.247(10) . ?
O3 C37 1.253(9) . ?
N4 C19 1.322(10) . ?
N4 C29 1.337(9) . ?
N5 C9 1.331(10) . ?
N5 C11 1.331(10) . ?
O6 C37 1.259(10) . ?
O7 C27 1.254(9) . ?
O8 C43 1.238(12) . ?
C9 C32 1.395(10) . ?
C9 C14 1.513(11) . ?
O10 C46 1.288(12) . ?
C11 C26 1.381(10) . ?
C11 C37 1.501(10) . ?
C12 C15 1.393(12) . ?
C12 C42 1.393(12) . ?
C12 C13 1.491(9) . ?
C13 C32 1.390(11) . ?
C13 C26 1.404(10) . ?
C14 O22 1.230(10) . ?
C14 O18 1.274(9) . ?
C15 C28 1.391(10) . ?
O16 C43 1.288(12) . ?
C17 C34 1.378(13) . ?
C17 C35 1.376(11) . ?
C19 C40 1.382(10) . ?
C19 C25 1.514(10) . ?
C20 C29 1.384(10) . ?
C20 C23 1.391(12) . ?
O21 C25 1.265(10) . ?
C23 C40 1.410(11) . ?
C23 C41 1.483(10) . ?
C27 O39 1.254(10) 4 ?
C27 C29 1.506(11) . ?
C28 C30 1.379(13) . ?
C30 C33 1.384(13) . ?
C30 C46 1.493(10) . ?
C31 C36 1.391(11) . ?
C31 C41 1.396(12) . ?
C33 C42 1.391(10) . ?
C34 C36 1.392(12) . ?
C34 C43 1.483(10) . ?
C35 C41 1.396(12) . ?
O38 C46 1.231(12) . ?
O39 C27 1.254(10) 4_545 ?

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
O39 Tb1 O18 76.8(2) . . ?
O39 Tb1 O2 89.7(3) . . ?
O18 Tb1 O2 84.1(2) . . ?
O39 Tb1 O49 111.6(3) . . ?
O18 Tb1 O49 84.2(3) . . ?
O2 Tb1 O49 152.5(2) . . ?
O39 Tb1 O7 81.5(3) . . ?
O18 Tb1 O7 139.4(2) . . ?
O2 Tb1 O7 129.90(19) . . ?
O49 Tb1 O7 72.5(2) . . ?
O39 Tb1 O3 153.1(2) . . ?
O18 Tb1 O3 129.27(19) . . ?
O2 Tb1 O3 87.0(2) . . ?
O49 Tb1 O3 81.4(3) . . ?
O7 Tb1 O3 80.3(2) . . ?
O39 Tb1 N4 80.4(2) . . ?
O18 Tb1 N4 141.2(3) . . ?
O2 Tb1 N4 64.7(2) . . ?
O49 Tb1 N4 133.8(3) . . ?
O7 Tb1 N4 65.2(2) . . ?
O3 Tb1 N4 74.0(2) . . ?
O39 Tb1 N5 139.9(2) . . ?
O18 Tb1 N5 65.0(2) . . ?
O2 Tb1 N5 75.3(2) . . ?
O49 Tb1 N5 77.2(2) . . ?
O7 Tb1 N5 136.2(2) . . ?
O3 Tb1 N5 64.42(19) . . ?
N4 Tb1 N5 122.8(2) . . ?
C25 O2 Tb1 124.4(5) . . ?
C37 O3 Tb1 124.0(5) . . ?
C19 N4 C29 119.1(7) . . ?
C19 N4 Tb1 121.0(5) . . ?
C29 N4 Tb1 119.9(5) . . ?
C9 N5 C11 120.3(6) . . ?
C9 N5 Tb1 119.3(5) . . ?
C11 N5 Tb1 120.4(5) . . ?
C27 O7 Tb1 123.4(5) . . ?
N5 C9 C32 121.1(7) . . ?
N5 C9 C14 114.9(6) . . ?
C32 C9 C14 123.9(7) . . ?
N5 C11 C26 122.5(7) . . ?
N5 C11 C37 113.6(6) . . ?
C26 C11 C37 123.8(7) . . ?
C15 C12 C42 119.7(7) . . ?
C15 C12 C13 119.9(7) . . ?
C42 C12 C13 120.4(7) . . ?
C32 C13 C26 118.8(7) . . ?
C32 C13 C12 119.9(7) . . ?
C26 C13 C12 121.2(7) . . ?
O22 C14 O18 126.0(8) . . ?
O22 C14 C9 118.7(7) . . ?
O18 C14 C9 115.3(7) . . ?
C28 C15 C12 119.8(8) . . ?
C34 C17 C35 120.6(8) . . ?
C14 O18 Tb1 125.4(5) . . ?
N4 C19 C40 123.3(7) . . ?
N4 C19 C25 112.9(7) . . ?
C40 C19 C25 123.7(7) . . ?
C29 C20 C23 119.6(7) . . ?
C20 C23 C40 117.8(7) . . ?
C20 C23 C41 120.9(7) . . ?
C40 C23 C41 121.3(8) . . ?
O2 C25 O21 126.2(7) . . ?
O2 C25 C19 116.9(7) . . ?
O21 C25 C19 116.9(7) . . ?
C11 C26 C13 118.1(7) . . ?
O7 C27 O39 126.2(8) . 4 ?
O7 C27 C29 117.0(7) . . ?
O39 C27 C29 116.8(7) 4 . ?
C30 C28 C15 119.8(8) . . ?
N4 C29 C20 121.9(7) . . ?
N4 C29 C27 114.2(6) . . ?
C20 C29 C27 123.9(7) . . ?
C28 C30 C33 121.1(7) . . ?
C28 C30 C46 118.5(8) . . ?
C33 C30 C46 120.4(8) . . ?
C36 C31 C41 120.9(8) . . ?
C13 C32 C9 119.1(7) . . ?
C30 C33 C42 119.3(8) . . ?
C17 C34 C36 120.3(7) . . ?
C17 C34 C43 119.1(8) . . ?
C36 C34 C43 120.5(8) . . ?
C17 C35 C41 120.4(8) . . ?
C34 C36 C31 119.0(8) . . ?
O3 C37 O6 125.8(7) . . ?
O3 C37 C11 117.5(7) . . ?
O6 C37 C11 116.8(6) . . ?
C27 O39 Tb1 153.5(6) 4_545 . ?
C19 C40 C23 118.2(8) . . ?
C35 C41 C31 118.7(7) . . ?
C35 C41 C23 119.4(8) . . ?
C31 C41 C23 121.8(7) . . ?
C33 C42 C12 120.2(8) . . ?
O8 C43 O16 122.8(8) . . ?
O8 C43 C34 120.9(9) . . ?
O16 C43 C34 116.3(8) . . ?
O38 C46 O10 123.4(8) . . ?
O38 C46 C30 120.7(9) . . ?
O10 C46 C30 115.9(8) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         3.091
_refine_diff_density_min         -2.499
_refine_diff_density_rms         0.212
_database_code_depnum_ccdc_archive 'CCDC 970479'