# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

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#                                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
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data_2100514a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H40 N7 O15 Tb'
_chemical_formula_weight         777.51

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           ?
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3057(14)
_cell_length_b                   10.4576(12)
_cell_length_c                   16.047(2)
_cell_angle_alpha                92.087(2)
_cell_angle_beta                 99.182(3)
_cell_angle_gamma                116.380(2)
_cell_volume                     1518.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             788
_exptl_absorpt_coefficient_mu    2.408
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.5520
_exptl_absorpt_correction_T_max  0.6194
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8323
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5851
_reflns_number_gt                4691
_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)+(0.0700P)²+1.3300P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5851
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1241
_refine_ls_wR_factor_gt          0.1217
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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 0.2267(8) 0.6302(8) 0.7031(5) 0.0404(16) Uani 1 1 d . . .
H1A H 0.2791 0.6405 0.6567 0.049 Uiso 1 1 calc R . .
H1B H 0.2239 0.7203 0.7157 0.049 Uiso 1 1 calc R . .
C2 C 0.0711(8) 0.5132(7) 0.6746(5) 0.0345(15) Uani 1 1 d . . .
H2A H 0.0163 0.5055 0.7196 0.041 Uiso 1 1 calc R . .
H2B H 0.0232 0.5380 0.6252 0.041 Uiso 1 1 calc R . .
C3 C 0.0946(8) 0.3622(7) 0.5640(5) 0.0364(16) Uani 1 1 d . . .
H3A H 0.1708 0.4545 0.5551 0.044 Uiso 1 1 calc R . .
H3B H 0.0048 0.3419 0.5238 0.044 Uiso 1 1 calc R . .
C4 C 0.1416(7) 0.2465(7) 0.5463(4) 0.0320(14) Uani 1 1 d . . .
H4A H 0.0631 0.1529 0.5513 0.038 Uiso 1 1 calc R . .
H4B H 0.1594 0.2459 0.4888 0.038 Uiso 1 1 calc R . .
C5 C 0.4102(8) 0.3927(7) 0.5862(4) 0.0332(15) Uani 1 1 d . . .
H5A H 0.3866 0.4708 0.5735 0.040 Uiso 1 1 calc R . .
H5B H 0.4292 0.3589 0.5346 0.040 Uiso 1 1 calc R . .
C6 C 0.5484(7) 0.4513(8) 0.6518(4) 0.0308(14) Uani 1 1 d . . .
H6A H 0.6269 0.5289 0.6314 0.037 Uiso 1 1 calc R . .
H6B H 0.5781 0.3765 0.6625 0.037 Uiso 1 1 calc R . .
C7 C 0.5382(8) 0.6531(7) 0.7265(4) 0.0324(14) Uani 1 1 d . . .
H7A H 0.4925 0.6556 0.6692 0.039 Uiso 1 1 calc R . .
H7B H 0.6424 0.7203 0.7347 0.039 Uiso 1 1 calc R . .
C8 C 0.4703(8) 0.7039(8) 0.7887(5) 0.0360(15) Uani 1 1 d . . .
H8A H 0.5212 0.7106 0.8463 0.043 Uiso 1 1 calc R . .
H8B H 0.4820 0.7989 0.7785 0.043 Uiso 1 1 calc R . .
C9 C 0.2552(8) 0.6271(8) 0.8553(5) 0.0394(17) Uani 1 1 d . . .
H9A H 0.2382 0.7111 0.8526 0.047 Uiso 1 1 calc R . .
H9B H 0.3258 0.6415 0.9070 0.047 Uiso 1 1 calc R . .
C10 C 0.1123(8) 0.4936(8) 0.8537(6) 0.0446(19) Uani 1 1 d . . .
C11 C -0.0193(9) 0.5096(9) 0.8577(6) 0.0479(19) Uani 1 1 d . . .
H11A H -0.1007 0.4396 0.8163 0.072 Uiso 1 1 calc R . .
H11C H -0.0028 0.6044 0.8459 0.072 Uiso 1 1 calc R . .
H11B H -0.0417 0.4955 0.9135 0.072 Uiso 1 1 calc R . .
C12 C -0.0801(8) 0.2530(7) 0.6599(5) 0.0367(16) Uani 1 1 d . . .
H12A H -0.1519 0.2378 0.6087 0.044 Uiso 1 1 calc R . .
H12B H -0.1134 0.2801 0.7077 0.044 Uiso 1 1 calc R . .
C13 C -0.0682(7) 0.1160(7) 0.6725(4) 0.0283(13) Uani 1 1 d . . .
C14 C -0.2004(8) -0.0176(8) 0.6403(5) 0.0425(18) Uani 1 1 d . . .
H14A H -0.2014 -0.0455 0.5824 0.064 Uiso 1 1 calc R . .
H14B H -0.2861 -0.0042 0.6427 0.064 Uiso 1 1 calc R . .
H14C H -0.2010 -0.0914 0.6743 0.064 Uiso 1 1 calc R . .
C15 C 0.2971(9) 0.1405(7) 0.6044(4) 0.0348(15) Uani 1 1 d . . .
H15A H 0.3411 0.1353 0.5561 0.042 Uiso 1 1 calc R . .
H15B H 0.2008 0.0575 0.5965 0.042 Uiso 1 1 calc R . .
C16 C 0.3929(7) 0.1373(7) 0.6844(4) 0.0288(13) Uani 1 1 d . . .
C17 C 0.4691(8) 0.0482(8) 0.6805(4) 0.0364(16) Uani 1 1 d . . .
H17A H 0.5595 0.0897 0.7220 0.055 Uiso 1 1 calc R . .
H17B H 0.4907 0.0435 0.6248 0.055 Uiso 1 1 calc R . .
H17C H 0.4069 -0.0470 0.6922 0.055 Uiso 1 1 calc R . .
C18 C 0.6377(7) 0.5105(7) 0.8056(4) 0.0309(14) Uani 1 1 d . . .
H18A H 0.7310 0.5950 0.8074 0.037 Uiso 1 1 calc R . .
H18B H 0.6527 0.4258 0.7982 0.037 Uiso 1 1 calc R . .
C19 C 0.5813(8) 0.5147(8) 0.8906(5) 0.0405(17) Uani 1 1 d . . .
C20 C 0.6923(7) 0.5947(7) 0.9649(4) 0.0295(14) Uani 1 1 d . . .
H20A H 0.6579 0.6483 0.9972 0.044 Uiso 1 1 calc R . .
H20B H 0.7815 0.6598 0.9478 0.044 Uiso 1 1 calc R . .
H20C H 0.7116 0.5295 0.9992 0.044 Uiso 1 1 calc R . .
N1 N 0.3111(6) 0.6035(7) 0.7800(4) 0.0392(14) Uani 1 1 d . . .
N2 N 0.0679(6) 0.3716(6) 0.6526(4) 0.0325(12) Uani 1 1 d . . .
N3 N 0.2795(7) 0.2747(6) 0.6084(3) 0.0355(13) Uani 1 1 d . . .
N4 N 0.5237(5) 0.5067(6) 0.7335(4) 0.0292(12) Uani 1 1 d . . .
N5 N 0.3794(6) 0.7882(6) 0.5203(4) 0.0326(13) Uani 1 1 d . . .
N6 N 0.6812(7) 0.1778(7) 0.8806(4) 0.0426(15) Uani 1 1 d . . .
N7 N 0.0149(7) 0.8261(7) 0.7212(5) 0.0466(17) Uani 1 1 d . . .
O1 O 0.1110(6) 0.3738(5) 0.8454(3) 0.0420(12) Uani 1 1 d . . .
O2 O 0.0457(5) 0.1206(5) 0.7096(3) 0.0330(11) Uani 1 1 d . . .
O3 O 0.3961(5) 0.1998(5) 0.7522(3) 0.0293(10) Uani 1 1 d . . .
O4 O 0.4477(5) 0.4468(5) 0.8886(3) 0.0351(11) Uani 1 1 d . . .
O5 O 0.3141(6) 0.6709(6) 0.4809(4) 0.0502(15) Uani 1 1 d . . .
O6 O 0.5001(6) 0.8213(5) 0.5695(3) 0.0395(12) Uani 1 1 d . . .
O7 O 0.3319(6) 0.8739(6) 0.5161(4) 0.0476(14) Uani 1 1 d . . .
O8 O 0.7380(6) 0.1965(7) 0.8173(4) 0.0543(15) Uani 1 1 d . . .
O9 O 0.5824(6) 0.0591(6) 0.8843(3) 0.0462(13) Uani 1 1 d . . .
O10 O 0.7126(6) 0.2758(5) 0.9358(3) 0.0411(12) Uani 1 1 d . . .
O11 O 0.0413(6) 0.8248(6) 0.6510(4) 0.0512(15) Uani 1 1 d . . .
O12 O -0.1158(6) 0.7834(6) 0.7289(4) 0.0495(14) Uani 1 1 d . . .
O13 O 0.1147(6) 0.8653(6) 0.7839(4) 0.0535(15) Uani 1 1 d . . .
O1W O 0.2104(5) 0.1584(6) 0.8672(3) 0.0399(12) Uani 1 1 d . . .
H1X H 0.1618 0.1753 0.9004 0.048 Uiso 1 1 d R . .
H1Y H 0.1596 0.0738 0.8413 0.048 Uiso 1 1 d R . .
O2W O 0.9157(14) 0.0501(13) 0.9091(8) 0.035(3) Uani 0.40 1 d P . .
H2X H 0.9120 -0.0097 0.9442 0.042 Uiso 0.40 1 d PR . .
H2Y H 0.9202 0.0179 0.8608 0.042 Uiso 0.40 1 d PR . .
O3W O 0.5828(18) 0.8526(18) 0.0068(11) 0.039(4) Uani 0.30 1 d P . .
H3X H 0.6504 0.8694 -0.0217 0.047 Uiso 0.30 1 d PR . .
H3Y H 0.5827 0.9311 0.0224 0.047 Uiso 0.30 1 d PR . .
O4W O 0.005(2) 0.762(2) 0.9418(15) 0.053(5) Uani 0.30 1 d P . .
H4X H 0.0339 0.7667 0.8948 0.064 Uiso 0.30 1 d PR . .
H4Y H 0.0769 0.7808 0.9825 0.064 Uiso 0.30 1 d PR . .
Tb1 Tb 0.26425(3) 0.33212(3) 0.76535(2) 0.02722(12) 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
C1 N1 1.501(10) . ?
C1 C2 1.503(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.494(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N2 1.499(10) . ?
C3 C4 1.523(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N3 1.501(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N3 1.473(9) . ?
C5 C6 1.487(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N4 1.518(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N4 1.482(9) . ?
C7 C8 1.512(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N1 1.483(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N1 1.477(10) . ?
C9 C10 1.509(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O1 1.249(9) . ?
C10 C11 1.449(11) . ?
C11 H11A 0.9600 . ?
C11 H11C 0.9600 . ?
C11 H11B 0.9600 . ?
C12 N2 1.505(9) . ?
C12 C13 1.510(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 O2 1.208(7) . ?
C13 C14 1.451(9) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N3 1.493(9) . ?
C15 C16 1.501(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 O3 1.236(8) . ?
C16 C17 1.466(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 N4 1.498(8) . ?
C18 C19 1.572(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 O4 1.231(8) . ?
C19 C20 1.439(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
N1 Tb1 2.653(6) . ?
N2 Tb1 2.678(5) . ?
N3 Tb1 2.614(6) . ?
N4 Tb1 2.628(5) . ?
N5 O7 1.197(8) . ?
N5 O5 1.197(7) . ?
N5 O6 1.255(8) . ?
N6 O9 1.218(9) . ?
N6 O10 1.219(8) . ?
N6 O8 1.231(9) . ?
N7 O11 1.201(9) . ?
N7 O13 1.226(9) . ?
N7 O12 1.247(8) . ?
O1 Tb1 2.356(5) . ?
O2 Tb1 2.356(4) . ?
O3 Tb1 2.356(5) . ?
O4 Tb1 2.354(4) . ?
O1W Tb1 2.427(5) . ?
O1W H1X 0.8500 . ?
O1W H1Y 0.8500 . ?
O2W H2X 0.8499 . ?
O2W H2Y 0.8500 . ?
O3W H3X 0.8500 . ?
O3W H3Y 0.8500 . ?
O4W H4X 0.8499 . ?
O4W H4Y 0.8500 . ?

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
N1 C1 C2 113.9(6) . . ?
N1 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
N2 C2 C1 111.4(6) . . ?
N2 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N2 C3 C4 112.7(6) . . ?
N2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N3 C4 C3 110.1(5) . . ?
N3 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
N3 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.2 . . ?
N3 C5 C6 116.2(6) . . ?
N3 C5 H5A 108.2 . . ?
C6 C5 H5A 108.2 . . ?
N3 C5 H5B 108.2 . . ?
C6 C5 H5B 108.2 . . ?
H5A C5 H5B 107.4 . . ?
C5 C6 N4 109.9(5) . . ?
C5 C6 H6A 109.7 . . ?
N4 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
N4 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N4 C7 C8 115.0(5) . . ?
N4 C7 H7A 108.5 . . ?
C8 C7 H7A 108.5 . . ?
N4 C7 H7B 108.5 . . ?
C8 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
N1 C8 C7 110.8(6) . . ?
N1 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N1 C9 C10 106.1(6) . . ?
N1 C9 H9A 110.5 . . ?
C10 C9 H9A 110.5 . . ?
N1 C9 H9B 110.5 . . ?
C10 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
O1 C10 C11 122.8(7) . . ?
O1 C10 C9 118.7(7) . . ?
C11 C10 C9 118.5(7) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11C C11 H11B 109.5 . . ?
N2 C12 C13 109.9(5) . . ?
N2 C12 H12A 109.7 . . ?
C13 C12 H12A 109.7 . . ?
N2 C12 H12B 109.7 . . ?
C13 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
O2 C13 C14 123.2(6) . . ?
O2 C13 C12 120.4(6) . . ?
C14 C13 C12 116.4(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C16 111.0(5) . . ?
N3 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
N3 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
O3 C16 C17 122.1(6) . . ?
O3 C16 C15 119.5(6) . . ?
C17 C16 C15 118.2(6) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 C19 108.1(5) . . ?
N4 C18 H18A 110.1 . . ?
C19 C18 H18A 110.1 . . ?
N4 C18 H18B 110.1 . . ?
C19 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
O4 C19 C20 125.8(7) . . ?
O4 C19 C18 117.7(6) . . ?
C20 C19 C18 116.5(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C9 N1 C8 110.8(6) . . ?
C9 N1 C1 108.4(6) . . ?
C8 N1 C1 108.8(6) . . ?
C9 N1 Tb1 107.6(4) . . ?
C8 N1 Tb1 111.1(4) . . ?
C1 N1 Tb1 110.2(4) . . ?
C2 N2 C3 109.5(5) . . ?
C2 N2 C12 108.9(5) . . ?
C3 N2 C12 110.6(5) . . ?
C2 N2 Tb1 111.2(4) . . ?
C3 N2 Tb1 111.5(4) . . ?
C12 N2 Tb1 104.9(4) . . ?
C5 N3 C15 109.0(6) . . ?
C5 N3 C4 111.0(5) . . ?
C15 N3 C4 107.7(5) . . ?
C5 N3 Tb1 109.7(4) . . ?
C15 N3 Tb1 106.7(4) . . ?
C4 N3 Tb1 112.6(4) . . ?
C7 N4 C18 110.2(5) . . ?
C7 N4 C6 108.9(5) . . ?
C18 N4 C6 108.4(5) . . ?
C7 N4 Tb1 111.2(4) . . ?
C18 N4 Tb1 107.0(4) . . ?
C6 N4 Tb1 111.0(4) . . ?
O7 N5 O5 122.3(6) . . ?
O7 N5 O6 118.8(6) . . ?
O5 N5 O6 118.9(6) . . ?
O9 N6 O10 119.4(7) . . ?
O9 N6 O8 118.0(6) . . ?
O10 N6 O8 122.3(7) . . ?
O11 N7 O13 120.3(6) . . ?
O11 N7 O12 118.8(8) . . ?
O13 N7 O12 120.8(7) . . ?
C10 O1 Tb1 121.7(5) . . ?
C13 O2 Tb1 125.4(4) . . ?
C16 O3 Tb1 124.2(4) . . ?
C19 O4 Tb1 125.7(5) . . ?
Tb1 O1W H1X 108.9 . . ?
Tb1 O1W H1Y 109.9 . . ?
H1X O1W H1Y 109.5 . . ?
H2X O2W H2Y 109.5 . . ?
H3X O3W H3Y 109.5 . . ?
H4X O4W H4Y 109.5 . . ?
O4 Tb1 O2 143.22(17) . . ?
O4 Tb1 O3 83.03(17) . . ?
O2 Tb1 O3 87.96(16) . . ?
O4 Tb1 O1 84.04(17) . . ?
O2 Tb1 O1 82.96(17) . . ?
O3 Tb1 O1 144.52(18) . . ?
O4 Tb1 O1W 74.08(17) . . ?
O2 Tb1 O1W 69.27(16) . . ?
O3 Tb1 O1W 70.96(16) . . ?
O1 Tb1 O1W 73.75(19) . . ?
O4 Tb1 N3 132.03(18) . . ?
O2 Tb1 N3 74.21(18) . . ?
O3 Tb1 N3 66.48(18) . . ?
O1 Tb1 N3 141.1(2) . . ?
O1W Tb1 N3 123.82(19) . . ?
O4 Tb1 N4 66.40(17) . . ?
O2 Tb1 N4 142.79(18) . . ?
O3 Tb1 N4 71.68(16) . . ?
O1 Tb1 N4 131.12(17) . . ?
O1W Tb1 N4 127.83(16) . . ?
N3 Tb1 N4 69.19(18) . . ?
O4 Tb1 N1 74.18(18) . . ?
O2 Tb1 N1 129.74(17) . . ?
O3 Tb1 N1 139.31(17) . . ?
O1 Tb1 N1 66.44(19) . . ?
O1W Tb1 N1 130.8(2) . . ?
N3 Tb1 N1 105.3(2) . . ?
N4 Tb1 N1 68.42(19) . . ?
O4 Tb1 N2 141.64(17) . . ?
O2 Tb1 N2 65.52(16) . . ?
O3 Tb1 N2 131.72(17) . . ?
O1 Tb1 N2 74.34(19) . . ?
O1W Tb1 N2 126.81(18) . . ?
N3 Tb1 N2 67.72(19) . . ?
N4 Tb1 N2 105.21(18) . . ?
N1 Tb1 N2 68.25(18) . . ?

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
N1 C1 C2 N2 -59.5(8) . . . . ?
N2 C3 C4 N3 -58.1(7) . . . . ?
N3 C5 C6 N4 -58.5(8) . . . . ?
N4 C7 C8 N1 -57.3(8) . . . . ?
N1 C9 C10 O1 50.8(10) . . . . ?
N1 C9 C10 C11 -126.2(8) . . . . ?
N2 C12 C13 O2 31.1(9) . . . . ?
N2 C12 C13 C14 -150.7(6) . . . . ?
N3 C15 C16 O3 29.1(9) . . . . ?
N3 C15 C16 C17 -156.5(6) . . . . ?
N4 C18 C19 O4 35.3(9) . . . . ?
N4 C18 C19 C20 -146.5(6) . . . . ?
C10 C9 N1 C8 -162.1(6) . . . . ?
C10 C9 N1 C1 78.6(7) . . . . ?
C10 C9 N1 Tb1 -40.5(6) . . . . ?
C7 C8 N1 C9 163.2(6) . . . . ?
C7 C8 N1 C1 -77.7(7) . . . . ?
C7 C8 N1 Tb1 43.7(7) . . . . ?
C2 C1 N1 C9 -73.7(8) . . . . ?
C2 C1 N1 C8 165.7(6) . . . . ?
C2 C1 N1 Tb1 43.7(7) . . . . ?
C1 C2 N2 C3 -82.1(7) . . . . ?
C1 C2 N2 C12 156.8(6) . . . . ?
C1 C2 N2 Tb1 41.7(7) . . . . ?
C4 C3 N2 C2 161.7(5) . . . . ?
C4 C3 N2 C12 -78.2(7) . . . . ?
C4 C3 N2 Tb1 38.1(6) . . . . ?
C13 C12 N2 C2 -157.8(5) . . . . ?
C13 C12 N2 C3 81.8(7) . . . . ?
C13 C12 N2 Tb1 -38.6(6) . . . . ?
C6 C5 N3 C15 -73.7(7) . . . . ?
C6 C5 N3 C4 167.9(6) . . . . ?
C6 C5 N3 Tb1 42.8(7) . . . . ?
C16 C15 N3 C5 81.5(7) . . . . ?
C16 C15 N3 C4 -158.0(6) . . . . ?
C16 C15 N3 Tb1 -36.9(6) . . . . ?
C3 C4 N3 C5 -76.1(7) . . . . ?
C3 C4 N3 C15 164.7(6) . . . . ?
C3 C4 N3 Tb1 47.3(6) . . . . ?
C8 C7 N4 C18 -79.9(7) . . . . ?
C8 C7 N4 C6 161.3(5) . . . . ?
C8 C7 N4 Tb1 38.6(7) . . . . ?
C19 C18 N4 C7 80.3(6) . . . . ?
C19 C18 N4 C6 -160.6(5) . . . . ?
C19 C18 N4 Tb1 -40.8(6) . . . . ?
C5 C6 N4 C7 -81.9(6) . . . . ?
C5 C6 N4 C18 158.1(5) . . . . ?
C5 C6 N4 Tb1 40.9(6) . . . . ?
C11 C10 O1 Tb1 144.6(7) . . . . ?
C9 C10 O1 Tb1 -32.2(10) . . . . ?
C14 C13 O2 Tb1 -179.3(5) . . . . ?
C12 C13 O2 Tb1 -1.1(9) . . . . ?
C17 C16 O3 Tb1 -175.7(5) . . . . ?
C15 C16 O3 Tb1 -1.6(8) . . . . ?
C20 C19 O4 Tb1 174.5(6) . . . . ?
C18 C19 O4 Tb1 -7.5(10) . . . . ?
C19 O4 Tb1 O2 137.9(6) . . . . ?
C19 O4 Tb1 O3 60.8(6) . . . . ?
C19 O4 Tb1 O1 -152.4(6) . . . . ?
C19 O4 Tb1 O1W 132.9(6) . . . . ?
C19 O4 Tb1 N3 11.4(7) . . . . ?
C19 O4 Tb1 N4 -12.3(6) . . . . ?
C19 O4 Tb1 N1 -85.2(6) . . . . ?
C19 O4 Tb1 N2 -97.0(6) . . . . ?
C13 O2 Tb1 O4 129.8(5) . . . . ?
C13 O2 Tb1 O3 -154.7(6) . . . . ?
C13 O2 Tb1 O1 59.7(6) . . . . ?
C13 O2 Tb1 O1W 134.9(6) . . . . ?
C13 O2 Tb1 N3 -88.6(6) . . . . ?
C13 O2 Tb1 N4 -99.2(6) . . . . ?
C13 O2 Tb1 N1 8.5(6) . . . . ?
C13 O2 Tb1 N2 -16.3(5) . . . . ?
C16 O3 Tb1 O4 -156.8(5) . . . . ?
C16 O3 Tb1 O2 58.9(5) . . . . ?
C16 O3 Tb1 O1 133.7(5) . . . . ?
C16 O3 Tb1 O1W 127.6(5) . . . . ?
C16 O3 Tb1 N3 -14.8(5) . . . . ?
C16 O3 Tb1 N4 -89.5(5) . . . . ?
C16 O3 Tb1 N1 -101.1(5) . . . . ?
C16 O3 Tb1 N2 4.8(6) . . . . ?
C10 O1 Tb1 O4 80.0(6) . . . . ?
C10 O1 Tb1 O2 -134.5(6) . . . . ?
C10 O1 Tb1 O3 149.1(6) . . . . ?
C10 O1 Tb1 O1W 155.1(6) . . . . ?
C10 O1 Tb1 N3 -80.7(7) . . . . ?
C10 O1 Tb1 N4 28.7(7) . . . . ?
C10 O1 Tb1 N1 4.7(6) . . . . ?
C10 O1 Tb1 N2 -68.0(6) . . . . ?
C5 N3 Tb1 O4 -36.2(5) . . . . ?
C15 N3 Tb1 O4 81.8(5) . . . . ?
C4 N3 Tb1 O4 -160.3(4) . . . . ?
C5 N3 Tb1 O2 173.9(5) . . . . ?
C15 N3 Tb1 O2 -68.2(4) . . . . ?
C4 N3 Tb1 O2 49.7(4) . . . . ?
C5 N3 Tb1 O3 -91.4(5) . . . . ?
C15 N3 Tb1 O3 26.5(4) . . . . ?
C4 N3 Tb1 O3 144.5(5) . . . . ?
C5 N3 Tb1 O1 117.5(5) . . . . ?
C15 N3 Tb1 O1 -124.6(4) . . . . ?
C4 N3 Tb1 O1 -6.6(6) . . . . ?
C5 N3 Tb1 O1W -135.3(4) . . . . ?
C15 N3 Tb1 O1W -17.4(5) . . . . ?
C4 N3 Tb1 O1W 100.5(4) . . . . ?
C5 N3 Tb1 N4 -13.0(4) . . . . ?
C15 N3 Tb1 N4 104.9(4) . . . . ?
C4 N3 Tb1 N4 -137.1(5) . . . . ?
C5 N3 Tb1 N1 46.2(5) . . . . ?
C15 N3 Tb1 N1 164.1(4) . . . . ?
C4 N3 Tb1 N1 -78.0(4) . . . . ?
C5 N3 Tb1 N2 104.3(5) . . . . ?
C15 N3 Tb1 N2 -137.7(5) . . . . ?
C4 N3 Tb1 N2 -19.8(4) . . . . ?
C7 N4 Tb1 O4 -91.8(4) . . . . ?
C18 N4 Tb1 O4 28.6(4) . . . . ?
C6 N4 Tb1 O4 146.7(4) . . . . ?
C7 N4 Tb1 O2 117.8(4) . . . . ?
C18 N4 Tb1 O2 -121.8(4) . . . . ?
C6 N4 Tb1 O2 -3.7(5) . . . . ?
C7 N4 Tb1 O3 177.9(4) . . . . ?
C18 N4 Tb1 O3 -61.7(4) . . . . ?
C6 N4 Tb1 O3 56.4(4) . . . . ?
C7 N4 Tb1 O1 -33.9(5) . . . . ?
C18 N4 Tb1 O1 86.5(4) . . . . ?
C6 N4 Tb1 O1 -155.4(4) . . . . ?
C7 N4 Tb1 O1W -135.9(4) . . . . ?
C18 N4 Tb1 O1W -15.5(5) . . . . ?
C6 N4 Tb1 O1W 102.6(4) . . . . ?
C7 N4 Tb1 N3 106.8(4) . . . . ?
C18 N4 Tb1 N3 -132.8(4) . . . . ?
C6 N4 Tb1 N3 -14.7(4) . . . . ?
C7 N4 Tb1 N1 -10.3(4) . . . . ?
C18 N4 Tb1 N1 110.2(4) . . . . ?
C6 N4 Tb1 N1 -131.7(4) . . . . ?
C7 N4 Tb1 N2 48.4(4) . . . . ?
C18 N4 Tb1 N2 168.8(4) . . . . ?
C6 N4 Tb1 N2 -73.1(4) . . . . ?
C9 N1 Tb1 O4 -68.7(4) . . . . ?
C8 N1 Tb1 O4 52.7(5) . . . . ?
C1 N1 Tb1 O4 173.3(5) . . . . ?
C9 N1 Tb1 O2 79.2(5) . . . . ?
C8 N1 Tb1 O2 -159.4(4) . . . . ?
C1 N1 Tb1 O2 -38.8(6) . . . . ?
C9 N1 Tb1 O3 -127.2(4) . . . . ?
C8 N1 Tb1 O3 -5.8(6) . . . . ?
C1 N1 Tb1 O3 114.8(5) . . . . ?
C9 N1 Tb1 O1 21.6(4) . . . . ?
C8 N1 Tb1 O1 143.0(5) . . . . ?
C1 N1 Tb1 O1 -96.3(5) . . . . ?
C9 N1 Tb1 O1W -17.1(5) . . . . ?
C8 N1 Tb1 O1W 104.3(5) . . . . ?
C1 N1 Tb1 O1W -135.1(4) . . . . ?
C9 N1 Tb1 N3 161.2(4) . . . . ?
C8 N1 Tb1 N3 -77.4(5) . . . . ?
C1 N1 Tb1 N3 43.2(5) . . . . ?
C9 N1 Tb1 N4 -139.1(5) . . . . ?
C8 N1 Tb1 N4 -17.7(4) . . . . ?
C1 N1 Tb1 N4 102.9(5) . . . . ?
C9 N1 Tb1 N2 103.4(4) . . . . ?
C8 N1 Tb1 N2 -135.2(5) . . . . ?
C1 N1 Tb1 N2 -14.6(4) . . . . ?
C2 N2 Tb1 O4 -1.6(6) . . . . ?
C3 N2 Tb1 O4 121.0(4) . . . . ?
C12 N2 Tb1 O4 -119.2(4) . . . . ?
C2 N2 Tb1 O2 145.8(5) . . . . ?
C3 N2 Tb1 O2 -91.6(4) . . . . ?
C12 N2 Tb1 O2 28.2(4) . . . . ?
C2 N2 Tb1 O3 -151.5(4) . . . . ?
C3 N2 Tb1 O3 -28.9(5) . . . . ?
C12 N2 Tb1 O3 90.9(4) . . . . ?
C2 N2 Tb1 O1 56.5(4) . . . . ?
C3 N2 Tb1 O1 179.1(4) . . . . ?
C12 N2 Tb1 O1 -61.1(4) . . . . ?
C2 N2 Tb1 O1W 111.6(5) . . . . ?
C3 N2 Tb1 O1W -125.9(4) . . . . ?
C12 N2 Tb1 O1W -6.1(5) . . . . ?
C2 N2 Tb1 N3 -132.0(5) . . . . ?
C3 N2 Tb1 N3 -9.5(4) . . . . ?
C12 N2 Tb1 N3 110.4(4) . . . . ?
C2 N2 Tb1 N4 -72.6(5) . . . . ?
C3 N2 Tb1 N4 49.9(4) . . . . ?
C12 N2 Tb1 N4 169.7(4) . . . . ?
C2 N2 Tb1 N1 -13.9(4) . . . . ?
C3 N2 Tb1 N1 108.7(4) . . . . ?
C12 N2 Tb1 N1 -131.5(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         1.920
_refine_diff_density_min         -1.840
_refine_diff_density_rms         0.157
_database_code_depnum_ccdc_archive 'CCDC 980345'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_290403c_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H36 N11 O15 Tb'
_chemical_formula_weight         781.48

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           ?
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2941(13)
_cell_length_b                   10.4764(12)
_cell_length_c                   16.0463(19)
_cell_angle_alpha                92.080(2)
_cell_angle_beta                 99.208(3)
_cell_angle_gamma                116.368(2)
_cell_volume                     1519.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             788
_exptl_absorpt_coefficient_mu    2.410
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.5518
_exptl_absorpt_correction_T_max  0.6442
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8246
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5845
_reflns_number_gt                4840
_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)+(0.0666P)²+0.2585P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5845
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1241
_refine_ls_wR_factor_gt          0.1190
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_restrained_S_all      1.225
_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 1.0494(7) 0.9455(7) 0.1548(4) 0.0402(13) Uani 1 1 d . . .
H1A H 1.0725 0.8670 0.1671 0.048 Uiso 1 1 calc R . .
H1B H 1.1326 1.0197 0.1358 0.048 Uiso 1 1 calc R . .
C2 C 0.9087(7) 0.8913(8) 0.0843(4) 0.0463(14) Uani 1 1 d . . .
H2A H 0.8870 0.9707 0.0724 0.056 Uiso 1 1 calc R . .
H2B H 0.9276 0.8576 0.0326 0.056 Uiso 1 1 calc R . .
C3 C 0.6413(7) 0.7466(6) 0.0466(4) 0.0377(13) Uani 1 1 d . . .
H3A H 0.5623 0.6535 0.0517 0.045 Uiso 1 1 calc R . .
H3B H 0.6578 0.7468 -0.0112 0.045 Uiso 1 1 calc R . .
C4 C 0.5997(7) 0.8637(7) 0.0676(4) 0.0399(13) Uani 1 1 d . . .
H4A H 0.6797 0.9553 0.0613 0.048 Uiso 1 1 calc R . .
H4B H 0.5128 0.8491 0.0265 0.048 Uiso 1 1 calc R . .
C5 C 0.5667(7) 1.0118(7) 0.1745(4) 0.0457(14) Uani 1 1 d . . .
H5A H 0.5149 1.0043 0.2210 0.055 Uiso 1 1 calc R . .
H5B H 0.5152 1.0341 0.1257 0.055 Uiso 1 1 calc R . .
C6 C 0.7247(8) 1.1301(7) 0.2001(5) 0.0509(16) Uani 1 1 d . . .
H6A H 0.7235 1.2209 0.2120 0.061 Uiso 1 1 calc R . .
H6B H 0.7751 1.1374 0.1529 0.061 Uiso 1 1 calc R . .
C7 C 0.9712(7) 1.2044(6) 0.2877(4) 0.0383(12) Uani 1 1 d . . .
H7A H 1.0226 1.2122 0.3454 0.046 Uiso 1 1 calc R . .
H7B H 0.9815 1.2987 0.2771 0.046 Uiso 1 1 calc R . .
C8 C 1.0402(7) 1.1550(6) 0.2262(4) 0.0395(13) Uani 1 1 d . . .
H8A H 1.1448 1.2213 0.2354 0.047 Uiso 1 1 calc R . .
H8B H 0.9960 1.1585 0.1687 0.047 Uiso 1 1 calc R . .
C9 C 1.1366(6) 1.0112(6) 0.3083(3) 0.0315(11) Uani 1 1 d . . .
H9A H 1.1554 0.9289 0.3017 0.038 Uiso 1 1 calc R . .
H9B H 1.2288 1.0976 0.3113 0.038 Uiso 1 1 calc R . .
C10 C 1.0798(7) 1.0115(6) 0.3852(4) 0.0403(13) Uani 1 1 d . . .
C12 C 0.7978(8) 0.6405(7) 0.1031(4) 0.0470(15) Uani 1 1 d . . .
H12A H 0.7018 0.5569 0.0935 0.056 Uiso 1 1 calc R . .
H12B H 0.8455 0.6375 0.0561 0.056 Uiso 1 1 calc R . .
C13 C 0.8896(7) 0.6394(7) 0.1844(4) 0.0383(12) Uani 1 1 d . . .
C15 C 0.4210(6) 0.7551(7) 0.1591(4) 0.0397(13) Uani 1 1 d . . .
H15A H 0.3505 0.7376 0.1068 0.048 Uiso 1 1 calc R . .
H15B H 0.3854 0.7830 0.2056 0.048 Uiso 1 1 calc R . .
C16 C 0.4372(6) 0.6224(7) 0.1747(4) 0.0399(13) Uani 1 1 d . . .
C18 C 0.7601(7) 1.1286(6) 0.3555(4) 0.0416(13) Uani 1 1 d . . .
H18A H 0.7350 1.2073 0.3500 0.050 Uiso 1 1 calc R . .
H18B H 0.8377 1.1542 0.4054 0.050 Uiso 1 1 calc R . .
C19 C 0.6273(7) 0.9952(7) 0.3646(4) 0.0471(16) Uani 1 1 d . . .
N1 N 1.0229(5) 1.0045(5) 0.2335(3) 0.0349(10) Uani 1 1 d . . .
N2 N 0.8115(6) 1.1022(5) 0.2792(3) 0.0376(11) Uani 1 1 d . . .
N3 N 0.5691(5) 0.8712(6) 0.1528(3) 0.0352(10) Uani 1 1 d . . .
N4 N 0.7794(5) 0.7748(5) 0.1079(3) 0.0357(10) Uani 1 1 d . . .
N5 N 1.1873(6) 1.0891(5) 0.4603(3) 0.0420(12) Uani 1 1 d . . .
H5D H 1.2769 1.1300 0.4475 0.063 Uiso 1 1 d R . .
H5E H 1.1846 1.0290 0.4986 0.063 Uiso 1 1 d R . .
N6 N 0.5182(6) 1.0098(6) 0.4011(3) 0.0449(13) Uani 1 1 d . . .
H6E H 0.5619 1.0574 0.4536 0.054 Uiso 1 1 d R . .
H6C H 0.4344 0.9329 0.4062 0.054 Uiso 1 1 d R . .
N7 N 0.3085(5) 0.4869(6) 0.1399(3) 0.0424(12) Uani 1 1 d . . .
H7C H 0.3287 0.4135 0.1519 0.064 Uiso 1 1 d R . .
H7D H 0.2331 0.4803 0.1642 0.064 Uiso 1 1 d R . .
N8 N 0.9675(6) 0.5548(5) 0.1811(4) 0.0433(12) Uani 1 1 d . . .
H8C H 1.0193 0.5617 0.2334 0.065 Uiso 1 1 d R . .
H8D H 0.9030 0.4623 0.1632 0.065 Uiso 1 1 d R . .
N9 N 0.8129(6) 0.3234(6) 0.6178(4) 0.0504(14) Uani 1 1 d . . .
N10 N 0.5079(7) 0.3203(7) 0.2195(4) 0.0542(15) Uani 1 1 d . . .
N11 N 0.8821(6) 0.2887(6) 0.0216(4) 0.0468(13) Uani 1 1 d . . .
O1 O 0.9489(4) 0.9476(5) 0.3890(3) 0.0440(10) Uani 1 1 d . . .
O2 O 0.8956(5) 0.6989(4) 0.2530(3) 0.0399(9) Uani 1 1 d . . .
O3 O 0.5466(4) 0.6198(4) 0.2089(3) 0.0398(9) Uani 1 1 d . . .
O4 O 0.6100(5) 0.8757(5) 0.3444(3) 0.0462(10) Uani 1 1 d . . .
O5 O 0.7801(6) 0.2301(5) 0.5652(3) 0.0531(12) Uani 1 1 d . . .
O6 O 0.9167(5) 0.4451(5) 0.6179(3) 0.0542(12) Uani 1 1 d . . .
O7 O 0.7595(6) 0.2952(5) 0.6782(3) 0.0514(11) Uani 1 1 d . . .
O8 O 0.3835(5) 0.2815(5) 0.2262(3) 0.0510(12) Uani 1 1 d . . .
O9 O 0.6184(5) 0.3678(5) 0.2791(3) 0.0534(12) Uani 1 1 d . . .
O10 O 0.5432(5) 0.3265(5) 0.1508(3) 0.0500(11) Uani 1 1 d . . .
O11 O 0.8300(5) 0.3730(5) 0.0154(3) 0.0539(12) Uani 1 1 d . . .
O12 O 1.0011(5) 0.3201(5) 0.0711(3) 0.0479(11) Uani 1 1 d . . .
O13 O 0.8164(5) 0.1677(5) -0.0192(3) 0.0542(12) Uani 1 1 d . . .
O15 O 0.9119(11) 0.6449(11) 0.4925(6) 0.052(2) Uani 0.50 1 d P . .
H15X H 0.8686 0.5772 0.5212 0.062 Uiso 0.50 1 d PR . .
H15Y H 0.9734 0.6287 0.4700 0.062 Uiso 0.50 1 d PR . .
O16 O 0.5952(10) 0.4565(9) 0.5914(6) 0.043(2) Uani 0.50 1 d P . .
H16D H 0.6774 0.4536 0.5982 0.052 Uiso 0.50 1 d PR . .
H16C H 0.5554 0.4281 0.6341 0.065 Uiso 0.50 1 d PR . .
O1W O 0.7098(4) 0.6580(5) 0.3688(3) 0.0435(10) Uani 1 1 d . . .
H1W1 H 0.7844 0.6983 0.4197 0.065 Uiso 1 1 d R . .
H1W2 H 0.7092 0.5721 0.3452 0.065 Uiso 1 1 d R . .
H1W5 H 0.6964 0.6984 0.4195 0.065 Uiso 1 1 d R . .
H1W6 H 0.7908 0.6352 0.3826 0.065 Uiso 1 1 d R . .
Tb1 Tb 0.76348(3) 0.83193(3) 0.265307(18) 0.03585(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
C1 N1 1.502(7) . ?
C1 C2 1.549(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N4 1.469(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N4 1.495(7) . ?
C3 C4 1.511(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N3 1.458(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N3 1.514(9) . ?
C5 C6 1.519(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N2 1.547(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N2 1.491(8) . ?
C7 C8 1.504(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N1 1.517(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.448(8) . ?
C9 N1 1.512(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O1 1.223(7) . ?
C10 N5 1.429(8) . ?
C12 C13 1.487(9) . ?
C12 N4 1.501(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 O2 1.223(7) . ?
C13 N8 1.440(8) . ?
C15 N3 1.492(7) . ?
C15 C16 1.497(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 O3 1.184(7) . ?
C16 N7 1.455(8) . ?
C18 N2 1.472(7) . ?
C18 C19 1.492(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 O4 1.208(8) . ?
C19 N6 1.409(8) . ?
N1 Tb1 2.622(5) . ?
N2 Tb1 2.644(5) . ?
N3 Tb1 2.657(5) . ?
N4 Tb1 2.622(5) . ?
N5 H5D 0.8900 . ?
N5 H5E 0.8900 . ?
N6 H6E 0.9000 . ?
N6 H6C 0.9000 . ?
N7 H7C 0.9001 . ?
N7 H7D 0.9000 . ?
N8 H8C 0.9001 . ?
N8 H8D 0.9000 . ?
N9 O5 1.157(7) . ?
N9 O7 1.173(8) . ?
N9 O6 1.248(7) . ?
N10 O8 1.184(8) . ?
N10 O10 1.210(8) . ?
N10 O9 1.253(8) . ?
N11 O11 1.220(8) . ?
N11 O13 1.236(7) . ?
N11 O12 1.245(7) . ?
O1 Tb1 2.368(4) . ?
O2 Tb1 2.363(4) . ?
O3 Tb1 2.354(4) . ?
O4 Tb1 2.358(4) . ?
O15 H15X 0.8500 . ?
O15 H15Y 0.8500 . ?
O16 H16D 0.8499 . ?
O16 H16C 0.8499 . ?
O1W Tb1 2.451(4) . ?
O1W H1W1 0.9600 . ?
O1W H1W2 0.9600 . ?
O1W H1W5 0.9600 . ?
O1W H1W6 0.9600 . ?

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
N1 C1 C2 109.1(5) . . ?
N1 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
N4 C2 C1 112.6(5) . . ?
N4 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N4 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N4 C3 C4 107.8(5) . . ?
N4 C3 H3A 110.2 . . ?
C4 C3 H3A 110.2 . . ?
N4 C3 H3B 110.2 . . ?
C4 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
N3 C4 C3 114.9(5) . . ?
N3 C4 H4A 108.5 . . ?
C3 C4 H4A 108.5 . . ?
N3 C4 H4B 108.5 . . ?
C3 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
N3 C5 C6 109.0(6) . . ?
N3 C5 H5A 109.9 . . ?
C6 C5 H5A 109.9 . . ?
N3 C5 H5B 109.9 . . ?
C6 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
C5 C6 N2 112.2(5) . . ?
C5 C6 H6A 109.2 . . ?
N2 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
N2 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N2 C7 C8 111.0(5) . . ?
N2 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 N1 114.1(4) . . ?
C7 C8 H8A 108.7 . . ?
N1 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
N1 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C10 C9 N1 108.4(5) . . ?
C10 C9 H9A 110.0 . . ?
N1 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
N1 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
O1 C10 N5 119.9(6) . . ?
O1 C10 C9 124.0(5) . . ?
N5 C10 C9 116.1(5) . . ?
C13 C12 N4 108.9(5) . . ?
C13 C12 H12A 109.9 . . ?
N4 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
N4 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
O2 C13 N8 119.3(5) . . ?
O2 C13 C12 124.0(6) . . ?
N8 C13 C12 116.6(5) . . ?
N3 C15 C16 107.9(5) . . ?
N3 C15 H15A 110.1 . . ?
C16 C15 H15A 110.1 . . ?
N3 C15 H15B 110.1 . . ?
C16 C15 H15B 110.1 . . ?
H15A C15 H15B 108.4 . . ?
O3 C16 N7 118.5(6) . . ?
O3 C16 C15 125.5(6) . . ?
N7 C16 C15 116.0(5) . . ?
N2 C18 C19 108.5(5) . . ?
N2 C18 H18A 110.0 . . ?
C19 C18 H18A 110.0 . . ?
N2 C18 H18B 110.0 . . ?
C19 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
O4 C19 N6 118.3(6) . . ?
O4 C19 C18 123.7(6) . . ?
N6 C19 C18 118.0(6) . . ?
C1 N1 C9 108.3(4) . . ?
C1 N1 C8 110.8(4) . . ?
C9 N1 C8 108.5(5) . . ?
C1 N1 Tb1 110.8(3) . . ?
C9 N1 Tb1 106.5(3) . . ?
C8 N1 Tb1 111.8(3) . . ?
C18 N2 C7 109.1(5) . . ?
C18 N2 C6 109.4(5) . . ?
C7 N2 C6 108.1(5) . . ?
C18 N2 Tb1 107.9(4) . . ?
C7 N2 Tb1 112.0(3) . . ?
C6 N2 Tb1 110.3(4) . . ?
C4 N3 C15 111.7(5) . . ?
C4 N3 C5 110.1(5) . . ?
C15 N3 C5 106.4(5) . . ?
C4 N3 Tb1 110.3(3) . . ?
C15 N3 Tb1 105.7(3) . . ?
C5 N3 Tb1 112.4(3) . . ?
C2 N4 C3 110.6(5) . . ?
C2 N4 C12 108.4(5) . . ?
C3 N4 C12 107.6(5) . . ?
C2 N4 Tb1 110.7(4) . . ?
C3 N4 Tb1 112.1(3) . . ?
C12 N4 Tb1 107.3(4) . . ?
C10 N5 H5D 109.5 . . ?
C10 N5 H5E 109.5 . . ?
H5D N5 H5E 109.5 . . ?
C19 N6 H6E 107.3 . . ?
C19 N6 H6C 121.5 . . ?
H6E N6 H6C 106.9 . . ?
C16 N7 H7C 109.7 . . ?
C16 N7 H7D 108.3 . . ?
H7C N7 H7D 109.5 . . ?
C13 N8 H8C 109.3 . . ?
C13 N8 H8D 110.1 . . ?
H8C N8 H8D 109.5 . . ?
O5 N9 O7 117.4(6) . . ?
O5 N9 O6 122.2(7) . . ?
O7 N9 O6 119.6(6) . . ?
O8 N10 O10 121.9(6) . . ?
O8 N10 O9 126.4(7) . . ?
O10 N10 O9 111.6(6) . . ?
O11 N11 O13 121.1(5) . . ?
O11 N11 O12 121.0(6) . . ?
O13 N11 O12 117.9(6) . . ?
C10 O1 Tb1 121.5(4) . . ?
C13 O2 Tb1 121.7(4) . . ?
C16 O3 Tb1 121.7(4) . . ?
C19 O4 Tb1 122.4(4) . . ?
H15X O15 H15Y 109.5 . . ?
H16D O16 H16C 109.5 . . ?
Tb1 O1W H1W1 109.5 . . ?
Tb1 O1W H1W2 109.5 . . ?
H1W1 O1W H1W2 109.5 . . ?
Tb1 O1W H1W5 109.5 . . ?
H1W1 O1W H1W5 56.3 . . ?
H1W2 O1W H1W5 141.1 . . ?
Tb1 O1W H1W6 109.5 . . ?
H1W1 O1W H1W6 56.3 . . ?
H1W2 O1W H1W6 56.3 . . ?
H1W5 O1W H1W6 109.5 . . ?
O3 Tb1 O4 83.82(16) . . ?
O3 Tb1 O2 87.26(15) . . ?
O4 Tb1 O2 144.79(16) . . ?
O3 Tb1 O1 143.45(15) . . ?
O4 Tb1 O1 84.40(15) . . ?
O2 Tb1 O1 82.80(16) . . ?
O3 Tb1 O1W 69.54(15) . . ?
O4 Tb1 O1W 74.24(16) . . ?
O2 Tb1 O1W 70.73(15) . . ?
O1 Tb1 O1W 73.98(15) . . ?
O3 Tb1 N1 142.06(15) . . ?
O4 Tb1 N1 131.04(16) . . ?
O2 Tb1 N1 71.59(15) . . ?
O1 Tb1 N1 66.19(14) . . ?
O1W Tb1 N1 127.49(15) . . ?
O3 Tb1 N4 73.87(15) . . ?
O4 Tb1 N4 140.87(16) . . ?
O2 Tb1 N4 66.77(15) . . ?
O1 Tb1 N4 131.71(15) . . ?
O1W Tb1 N4 124.16(16) . . ?
N1 Tb1 N4 68.95(15) . . ?
O3 Tb1 N2 130.49(15) . . ?
O4 Tb1 N2 66.27(15) . . ?
O2 Tb1 N2 139.17(14) . . ?
O1 Tb1 N2 74.12(17) . . ?
O1W Tb1 N2 130.82(16) . . ?
N1 Tb1 N2 68.39(15) . . ?
N4 Tb1 N2 105.01(15) . . ?
O3 Tb1 N3 65.92(15) . . ?
O4 Tb1 N3 74.13(15) . . ?
O2 Tb1 N3 131.77(15) . . ?
O1 Tb1 N3 141.71(16) . . ?
O1W Tb1 N3 127.17(15) . . ?
N1 Tb1 N3 105.19(15) . . ?
N4 Tb1 N3 67.54(14) . . ?
N2 Tb1 N3 68.32(16) . . ?

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
N1 C1 C2 N4 -61.6(7) . . . . ?
N4 C3 C4 N3 -61.1(7) . . . . ?
N3 C5 C6 N2 -61.0(7) . . . . ?
N2 C7 C8 N1 -55.8(7) . . . . ?
N1 C9 C10 O1 33.6(9) . . . . ?
N1 C9 C10 N5 -148.2(5) . . . . ?
N4 C12 C13 O2 28.0(9) . . . . ?
N4 C12 C13 N8 -156.0(5) . . . . ?
N3 C15 C16 O3 27.6(8) . . . . ?
N3 C15 C16 N7 -148.7(5) . . . . ?
N2 C18 C19 O4 33.8(10) . . . . ?
N2 C18 C19 N6 -148.2(6) . . . . ?
C2 C1 N1 C9 161.7(5) . . . . ?
C2 C1 N1 C8 -79.4(6) . . . . ?
C2 C1 N1 Tb1 45.3(6) . . . . ?
C10 C9 N1 C1 -157.5(5) . . . . ?
C10 C9 N1 C8 82.2(5) . . . . ?
C10 C9 N1 Tb1 -38.2(5) . . . . ?
C7 C8 N1 C1 161.9(5) . . . . ?
C7 C8 N1 C9 -79.3(6) . . . . ?
C7 C8 N1 Tb1 37.8(6) . . . . ?
C19 C18 N2 C7 -156.7(5) . . . . ?
C19 C18 N2 C6 85.3(6) . . . . ?
C19 C18 N2 Tb1 -34.8(6) . . . . ?
C8 C7 N2 C18 162.9(5) . . . . ?
C8 C7 N2 C6 -78.2(6) . . . . ?
C8 C7 N2 Tb1 43.6(6) . . . . ?
C5 C6 N2 C18 -73.7(7) . . . . ?
C5 C6 N2 C7 167.7(6) . . . . ?
C5 C6 N2 Tb1 44.9(7) . . . . ?
C3 C4 N3 C15 -76.1(6) . . . . ?
C3 C4 N3 C5 165.9(5) . . . . ?
C3 C4 N3 Tb1 41.3(6) . . . . ?
C16 C15 N3 C4 83.3(6) . . . . ?
C16 C15 N3 C5 -156.5(5) . . . . ?
C16 C15 N3 Tb1 -36.8(5) . . . . ?
C6 C5 N3 C4 -78.7(6) . . . . ?
C6 C5 N3 C15 160.0(5) . . . . ?
C6 C5 N3 Tb1 44.7(6) . . . . ?
C1 C2 N4 C3 168.5(5) . . . . ?
C1 C2 N4 C12 -73.8(6) . . . . ?
C1 C2 N4 Tb1 43.6(6) . . . . ?
C4 C3 N4 C2 -76.8(6) . . . . ?
C4 C3 N4 C12 164.9(5) . . . . ?
C4 C3 N4 Tb1 47.2(5) . . . . ?
C13 C12 N4 C2 84.5(6) . . . . ?
C13 C12 N4 C3 -155.8(5) . . . . ?
C13 C12 N4 Tb1 -35.1(6) . . . . ?
N5 C10 O1 Tb1 175.2(4) . . . . ?
C9 C10 O1 Tb1 -6.6(9) . . . . ?
N8 C13 O2 Tb1 -177.5(4) . . . . ?
C12 C13 O2 Tb1 -1.6(8) . . . . ?
N7 C16 O3 Tb1 178.8(4) . . . . ?
C15 C16 O3 Tb1 2.5(8) . . . . ?
N6 C19 O4 Tb1 171.1(4) . . . . ?
C18 C19 O4 Tb1 -10.9(10) . . . . ?
C16 O3 Tb1 O4 57.1(5) . . . . ?
C16 O3 Tb1 O2 -157.0(5) . . . . ?
C16 O3 Tb1 O1 129.0(5) . . . . ?
C16 O3 Tb1 O1W 132.6(5) . . . . ?
C16 O3 Tb1 N1 -102.1(5) . . . . ?
C16 O3 Tb1 N4 -90.4(5) . . . . ?
C16 O3 Tb1 N2 5.8(5) . . . . ?
C16 O3 Tb1 N3 -18.2(4) . . . . ?
C19 O4 Tb1 O3 -147.5(6) . . . . ?
C19 O4 Tb1 O2 136.2(5) . . . . ?
C19 O4 Tb1 O1 67.2(6) . . . . ?
C19 O4 Tb1 O1W 142.1(6) . . . . ?
C19 O4 Tb1 N1 15.7(6) . . . . ?
C19 O4 Tb1 N4 -92.6(6) . . . . ?
C19 O4 Tb1 N2 -7.9(5) . . . . ?
C19 O4 Tb1 N3 -80.8(6) . . . . ?
C13 O2 Tb1 O3 59.2(5) . . . . ?
C13 O2 Tb1 O4 134.4(5) . . . . ?
C13 O2 Tb1 O1 -156.1(5) . . . . ?
C13 O2 Tb1 O1W 128.4(5) . . . . ?
C13 O2 Tb1 N1 -88.8(5) . . . . ?
C13 O2 Tb1 N4 -14.5(4) . . . . ?
C13 O2 Tb1 N2 -100.7(5) . . . . ?
C13 O2 Tb1 N3 5.3(5) . . . . ?
C10 O1 Tb1 O3 135.8(5) . . . . ?
C10 O1 Tb1 O4 -152.5(5) . . . . ?
C10 O1 Tb1 O2 60.3(5) . . . . ?
C10 O1 Tb1 O1W 132.3(5) . . . . ?
C10 O1 Tb1 N1 -12.7(5) . . . . ?
C10 O1 Tb1 N4 10.5(6) . . . . ?
C10 O1 Tb1 N2 -85.6(5) . . . . ?
C10 O1 Tb1 N3 -97.1(5) . . . . ?
C1 N1 Tb1 O3 -5.3(5) . . . . ?
C9 N1 Tb1 O3 -122.8(3) . . . . ?
C8 N1 Tb1 O3 118.9(4) . . . . ?
C1 N1 Tb1 O4 -157.4(3) . . . . ?
C9 N1 Tb1 O4 85.1(4) . . . . ?
C8 N1 Tb1 O4 -33.3(4) . . . . ?
C1 N1 Tb1 O2 54.2(4) . . . . ?
C9 N1 Tb1 O2 -63.4(3) . . . . ?
C8 N1 Tb1 O2 178.3(4) . . . . ?
C1 N1 Tb1 O1 144.3(4) . . . . ?
C9 N1 Tb1 O1 26.8(3) . . . . ?
C8 N1 Tb1 O1 -91.6(4) . . . . ?
C1 N1 Tb1 O1W 100.2(4) . . . . ?
C9 N1 Tb1 O1W -17.3(4) . . . . ?
C8 N1 Tb1 O1W -135.6(3) . . . . ?
C1 N1 Tb1 N4 -17.3(4) . . . . ?
C9 N1 Tb1 N4 -134.9(4) . . . . ?
C8 N1 Tb1 N4 106.8(4) . . . . ?
C1 N1 Tb1 N2 -134.1(4) . . . . ?
C9 N1 Tb1 N2 108.3(4) . . . . ?
C8 N1 Tb1 N2 -10.0(3) . . . . ?
C1 N1 Tb1 N3 -75.4(4) . . . . ?
C9 N1 Tb1 N3 167.0(3) . . . . ?
C8 N1 Tb1 N3 48.7(4) . . . . ?
C2 N4 Tb1 O3 174.1(4) . . . . ?
C3 N4 Tb1 O3 50.0(4) . . . . ?
C12 N4 Tb1 O3 -67.9(4) . . . . ?
C2 N4 Tb1 O4 116.3(4) . . . . ?
C3 N4 Tb1 O4 -7.7(5) . . . . ?
C12 N4 Tb1 O4 -125.6(4) . . . . ?
C2 N4 Tb1 O2 -91.9(4) . . . . ?
C3 N4 Tb1 O2 144.1(4) . . . . ?
C12 N4 Tb1 O2 26.2(4) . . . . ?
C2 N4 Tb1 O1 -36.3(5) . . . . ?
C3 N4 Tb1 O1 -160.4(3) . . . . ?
C12 N4 Tb1 O1 81.7(4) . . . . ?
C2 N4 Tb1 O1W -135.4(4) . . . . ?
C3 N4 Tb1 O1W 100.6(4) . . . . ?
C12 N4 Tb1 O1W -17.4(4) . . . . ?
C2 N4 Tb1 N1 -13.6(4) . . . . ?
C3 N4 Tb1 N1 -137.7(4) . . . . ?
C12 N4 Tb1 N1 104.4(4) . . . . ?
C2 N4 Tb1 N2 45.6(4) . . . . ?
C3 N4 Tb1 N2 -78.4(4) . . . . ?
C12 N4 Tb1 N2 163.7(4) . . . . ?
C2 N4 Tb1 N3 104.0(4) . . . . ?
C3 N4 Tb1 N3 -20.1(3) . . . . ?
C12 N4 Tb1 N3 -138.0(4) . . . . ?
C18 N2 Tb1 O3 81.5(4) . . . . ?
C7 N2 Tb1 O3 -158.4(4) . . . . ?
C6 N2 Tb1 O3 -38.0(4) . . . . ?
C18 N2 Tb1 O4 23.5(4) . . . . ?
C7 N2 Tb1 O4 143.6(4) . . . . ?
C6 N2 Tb1 O4 -95.9(4) . . . . ?
C18 N2 Tb1 O2 -125.4(4) . . . . ?
C7 N2 Tb1 O2 -5.3(5) . . . . ?
C6 N2 Tb1 O2 115.1(4) . . . . ?
C18 N2 Tb1 O1 -67.3(4) . . . . ?
C7 N2 Tb1 O1 52.8(4) . . . . ?
C6 N2 Tb1 O1 173.2(4) . . . . ?
C18 N2 Tb1 O1W -16.0(5) . . . . ?
C7 N2 Tb1 O1W 104.1(4) . . . . ?
C6 N2 Tb1 O1W -135.4(4) . . . . ?
C18 N2 Tb1 N1 -137.5(4) . . . . ?
C7 N2 Tb1 N1 -17.4(4) . . . . ?
C6 N2 Tb1 N1 103.0(4) . . . . ?
C18 N2 Tb1 N4 162.9(4) . . . . ?
C7 N2 Tb1 N4 -77.0(4) . . . . ?
C6 N2 Tb1 N4 43.5(4) . . . . ?
C18 N2 Tb1 N3 105.1(4) . . . . ?
C7 N2 Tb1 N3 -134.9(4) . . . . ?
C6 N2 Tb1 N3 -14.4(4) . . . . ?
C4 N3 Tb1 O3 -92.0(4) . . . . ?
C15 N3 Tb1 O3 29.0(3) . . . . ?
C5 N3 Tb1 O3 144.7(4) . . . . ?
C4 N3 Tb1 O4 177.8(4) . . . . ?
C15 N3 Tb1 O4 -61.2(4) . . . . ?
C5 N3 Tb1 O4 54.5(4) . . . . ?
C4 N3 Tb1 O2 -30.0(5) . . . . ?
C15 N3 Tb1 O2 91.0(4) . . . . ?
C5 N3 Tb1 O2 -153.2(3) . . . . ?
C4 N3 Tb1 O1 119.4(4) . . . . ?
C15 N3 Tb1 O1 -119.6(4) . . . . ?
C5 N3 Tb1 O1 -3.9(5) . . . . ?
C4 N3 Tb1 O1W -127.0(4) . . . . ?
C15 N3 Tb1 O1W -6.0(4) . . . . ?
C5 N3 Tb1 O1W 109.8(4) . . . . ?
C4 N3 Tb1 N1 48.7(4) . . . . ?
C15 N3 Tb1 N1 169.7(3) . . . . ?
C5 N3 Tb1 N1 -74.6(4) . . . . ?
C4 N3 Tb1 N4 -10.3(4) . . . . ?
C15 N3 Tb1 N4 110.7(4) . . . . ?
C5 N3 Tb1 N4 -133.6(4) . . . . ?
C4 N3 Tb1 N2 107.5(4) . . . . ?
C15 N3 Tb1 N2 -131.5(4) . . . . ?
C5 N3 Tb1 N2 -15.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         1.238
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.128
_database_code_depnum_ccdc_archive 'CCDC 824496'
