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

####################################################################### 
# 
# 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/. 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1015173'
_audit_update_record             
;
2014-11-26 deposited with the CCDC.
2014-12-10 downloaded from the CCDC.
;

#=============================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H17 N4 O12 Tb3'
_chemical_formula_weight         862.04

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   'P2(1)/c  '

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

_cell_length_a                   13.187(3)
_cell_length_b                   10.817(2)
_cell_length_c                   12.567(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.40(3)
_cell_angle_gamma                90.00
_cell_volume                     1781.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4071
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584
_exptl_absorpt_coefficient_mu    11.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1101
_exptl_absorpt_correction_T_max  0.2765
_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  ?
_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            17042
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4071
_reflns_number_gt                3317
_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)+(0.0153P)²+11.5985P] 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         4071
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0696
_refine_ls_wR_factor_gt          0.0662
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_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
O1W O 0.1759(7) 0.6065(6) 0.1487(6) 0.061(2) Uani 1 1 d . . .
H1WA H 0.1182 0.6349 0.1229 0.092 Uiso 1 1 d R . .
H1WC H 0.2073 0.5788 0.0982 0.092 Uiso 1 1 d R . .
Tb1 Tb 0.43748(2) 0.07780(2) 0.61959(2) 0.00976(8) Uani 1 1 d . . .
Tb2 Tb 0.45141(2) -0.08622(2) 0.86673(2) 0.00965(8) Uani 1 1 d . . .
Tb3 Tb 0.44279(2) 0.25454(2) 0.36880(2) 0.00906(8) Uani 1 1 d . . .
O1 O 0.2791(4) 0.2329(4) 0.4216(4) 0.0248(12) Uani 1 1 d . . .
O2 O 0.2614(4) 0.1032(4) 0.5556(4) 0.0237(11) Uani 1 1 d . . .
O3 O 0.2830(4) -0.1419(4) 0.8828(4) 0.0276(12) Uani 1 1 d . . .
O4 O 0.2499(5) -0.3413(5) 0.9036(6) 0.0401(16) Uani 1 1 d . . .
O5 O 0.3514(4) 0.0780(3) 0.7755(3) 0.0112(9) Uani 1 1 d . . .
H5B H 0.3047 0.0810 0.8169 0.017 Uiso 1 1 d R . .
O6 O 0.5382(3) 0.2240(4) 0.5395(3) 0.0108(8) Uani 1 1 d . . .
H15 H 0.5580 0.2708 0.4916 0.016 Uiso 1 1 d R . .
O7 O 0.4192(4) 0.0701(3) 0.9893(3) 0.0122(9) Uani 1 1 d . . .
H7E H 0.3945 0.0034 1.0112 0.018 Uiso 1 1 d R . .
O8 O 0.5383(4) 0.0862(4) 0.7918(3) 0.0124(9) Uani 1 1 d . . .
H8B H 0.5943 0.1024 0.8296 0.019 Uiso 1 1 d R . .
O9 O 0.4170(4) -0.1321(3) 0.6759(3) 0.0115(9) Uani 1 1 d . . .
H9B H 0.4073 -0.2084 0.6619 0.017 Uiso 1 1 d R . .
O10 O 0.4114(4) 0.2945(4) 0.6872(3) 0.0131(9) Uani 1 1 d . . .
H14 H 0.4235 0.3495 0.7353 0.020 Uiso 1 1 d R . .
O11 O 0.4213(4) 0.0409(4) 0.4244(3) 0.0122(9) Uani 1 1 d . . .
H11A H 0.3640 0.0103 0.4002 0.018 Uiso 1 1 d R . .
N1 N 0.1491(5) 0.5873(5) 0.5310(5) 0.0204(12) Uani 1 1 d . . .
N2 N 0.1739(6) 0.3957(6) 0.5929(5) 0.0304(15) Uani 1 1 d . . .
N3 N 0.0811(5) 0.2878(5) 0.3907(5) 0.0216(13) Uani 1 1 d . . .
N4 N 0.0690(6) 0.4743(6) 0.3173(5) 0.0300(15) Uani 1 1 d . . .
C1 C 0.0982(6) 0.4116(6) 0.4058(5) 0.0210(14) Uani 1 1 d . . .
C2 C 0.0404(7) 0.2736(7) 0.2880(6) 0.0289(17) Uani 1 1 d . . .
H2B H 0.0219 0.1992 0.2541 0.035 Uiso 1 1 calc R . .
C3 C 0.0316(8) 0.3876(7) 0.2434(6) 0.035(2) Uani 1 1 d . . .
H3A H 0.0044 0.4045 0.1734 0.042 Uiso 1 1 calc R . .
C4 C 0.2033(7) 0.4796(8) 0.6729(6) 0.0338(19) Uani 1 1 d . . .
H4B H 0.2293 0.4588 0.7424 0.041 Uiso 1 1 calc R . .
C5 C 0.1890(7) 0.5962(7) 0.6360(6) 0.0285(17) Uani 1 1 d . . .
H5A H 0.2035 0.6687 0.6746 0.034 Uiso 1 1 calc R . .
C6 C 0.1417(6) 0.4629(6) 0.5074(5) 0.0218(15) Uani 1 1 d . . .
C7 C 0.1121(6) 0.1868(6) 0.4632(6) 0.0213(15) Uani 1 1 d . . .
H7B H 0.0826 0.1103 0.4337 0.026 Uiso 1 1 calc R . .
H7C H 0.0859 0.2012 0.5313 0.026 Uiso 1 1 calc R . .
C8 C 0.2269(5) 0.1736(5) 0.4815(5) 0.0138(13) Uani 1 1 d . . .
C9 C 0.1321(6) -0.1939(6) 0.9585(6) 0.0236(15) Uani 1 1 d . . .
H9A H 0.0798 -0.1735 0.9006 0.035 Uiso 1 1 calc R . .
H9C H 0.1081 -0.2635 0.9974 0.035 Uiso 1 1 calc R . .
C10 C 0.2301(7) -0.2304(7) 0.9118(6) 0.0263(16) 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 O6 2.361(4) . ?
Tb1 O5 2.371(4) . ?
Tb1 O11 2.378(4) 3_656 ?
Tb1 O2 2.387(6) . ?
Tb1 O9 2.402(4) . ?
Tb1 O8 2.412(5) . ?
Tb1 O11 2.470(4) . ?
Tb1 O10 2.530(4) . ?
Tb1 Tb3 3.6129(7) 4_566 ?
Tb1 Tb2 3.9152(8) 2_656 ?
Tb1 Tb3 3.9225(8) 3_656 ?
Tb1 Tb1 3.9613(10) 3_656 ?
Tb2 O3 2.332(5) . ?
Tb2 O7 2.351(5) 3_657 ?
Tb2 O7 2.357(4) . ?
Tb2 O6 2.363(4) 2_646 ?
Tb2 O10 2.382(4) 2_646 ?
Tb2 O5 2.423(4) . ?
Tb2 O8 2.433(4) . ?
Tb2 O9 2.442(4) . ?
Tb2 Tb3 3.5898(8) 4_566 ?
Tb2 Tb3 3.8634(9) 2_646 ?
Tb2 Tb3 3.8657(8) 3_656 ?
Tb2 Tb1 3.9152(8) 2_646 ?
Tb3 O10 2.334(4) 4_565 ?
Tb3 O1 2.340(5) . ?
Tb3 O6 2.386(4) . ?
Tb3 O9 2.392(4) 3_656 ?
Tb3 O8 2.400(4) 4_565 ?
Tb3 O5 2.406(4) 4_565 ?
Tb3 O11 2.440(4) . ?
Tb3 O7 2.468(4) 4_565 ?
Tb3 Tb2 3.5898(8) 4_565 ?
Tb3 Tb1 3.6129(7) 4_565 ?
Tb3 Tb2 3.8635(9) 2_656 ?
Tb3 Tb2 3.8657(8) 3_656 ?
O1 C8 1.252(8) . ?
O2 C8 1.250(8) . ?
O3 C10 1.262(9) . ?
O4 C10 1.235(9) . ?
O5 Tb3 2.406(4) 4_566 ?
O6 Tb2 2.363(4) 2_656 ?
O7 Tb2 2.351(5) 3_657 ?
O7 Tb3 2.468(4) 4_566 ?
O8 Tb3 2.400(4) 4_566 ?
O9 Tb3 2.392(4) 3_656 ?
O10 Tb3 2.334(4) 4_566 ?
O10 Tb2 2.382(4) 2_656 ?
O11 Tb1 2.378(4) 3_656 ?
N1 C5 1.369(10) . ?
N1 C6 1.378(9) . ?
N1 C9 1.471(9) 4_565 ?
N2 C6 1.326(9) . ?
N2 C4 1.378(10) . ?
N3 C2 1.351(10) . ?
N3 C1 1.368(9) . ?
N3 C7 1.451(9) . ?
N4 C1 1.324(9) . ?
N4 C3 1.372(10) . ?
C1 C6 1.450(10) . ?
C2 C3 1.354(11) . ?
C4 C5 1.350(11) . ?
C7 C8 1.512(10) . ?
C9 N1 1.471(9) 4_566 ?
C9 C10 1.529(11) . ?

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
O6 Tb1 O5 134.04(13) . . ?
O6 Tb1 O11 76.72(14) . 3_656 ?
O5 Tb1 O11 130.71(14) . 3_656 ?
O6 Tb1 O2 110.59(16) . . ?
O5 Tb1 O2 75.00(16) . . ?
O11 Tb1 O2 137.85(16) 3_656 . ?
O6 Tb1 O9 147.74(14) . . ?
O5 Tb1 O9 71.20(13) . . ?
O11 Tb1 O9 71.02(14) 3_656 . ?
O2 Tb1 O9 94.05(16) . . ?
O6 Tb1 O8 94.42(14) . . ?
O5 Tb1 O8 61.66(15) . . ?
O11 Tb1 O8 82.04(14) 3_656 . ?
O2 Tb1 O8 135.74(15) . . ?
O9 Tb1 O8 80.82(14) . . ?
O6 Tb1 O11 71.06(14) . . ?
O5 Tb1 O11 145.52(16) . . ?
O11 Tb1 O11 70.42(18) 3_656 . ?
O2 Tb1 O11 73.21(16) . . ?
O9 Tb1 O11 98.02(13) . . ?
O8 Tb1 O11 151.01(15) . . ?
O6 Tb1 O10 68.07(13) . . ?
O5 Tb1 O10 68.03(13) . . ?
O11 Tb1 O10 135.89(15) 3_656 . ?
O2 Tb1 O10 80.98(16) . . ?
O9 Tb1 O10 138.83(13) . . ?
O8 Tb1 O10 75.26(14) . . ?
O11 Tb1 O10 118.90(13) . . ?
O6 Tb1 Tb3 94.35(10) . 4_566 ?
O5 Tb1 Tb3 41.23(10) . 4_566 ?
O11 Tb1 Tb3 122.20(11) 3_656 4_566 ?
O2 Tb1 Tb3 99.12(12) . 4_566 ?
O9 Tb1 Tb3 102.19(9) . 4_566 ?
O8 Tb1 Tb3 41.23(10) . 4_566 ?
O11 Tb1 Tb3 158.87(9) . 4_566 ?
O10 Tb1 Tb3 39.99(9) . 4_566 ?
O6 Tb1 Tb2 34.05(9) . 2_656 ?
O5 Tb1 Tb2 100.02(9) . 2_656 ?
O11 Tb1 Tb2 102.28(10) 3_656 2_656 ?
O2 Tb1 Tb2 104.68(12) . 2_656 ?
O9 Tb1 Tb2 156.67(11) . 2_656 ?
O8 Tb1 Tb2 76.07(9) . 2_656 ?
O11 Tb1 Tb2 100.60(9) . 2_656 ?
O10 Tb1 Tb2 35.85(10) . 2_656 ?
Tb3 Tb1 Tb2 61.640(14) 4_566 2_656 ?
O6 Tb1 Tb3 112.74(10) . 3_656 ?
O5 Tb1 Tb3 101.42(9) . 3_656 ?
O11 Tb1 Tb3 36.02(10) 3_656 3_656 ?
O2 Tb1 Tb3 119.36(12) . 3_656 ?
O9 Tb1 Tb3 35.01(10) . 3_656 ?
O8 Tb1 Tb3 79.74(9) . 3_656 ?
O11 Tb1 Tb3 83.04(9) . 3_656 ?
O10 Tb1 Tb3 154.94(11) . 3_656 ?
Tb3 Tb1 Tb3 117.322(16) 4_566 3_656 ?
Tb2 Tb1 Tb3 134.584(16) 2_656 3_656 ?
O6 Tb1 Tb1 70.11(10) . 3_656 ?
O5 Tb1 Tb1 154.89(9) . 3_656 ?
O11 Tb1 Tb1 35.98(11) 3_656 3_656 ?
O2 Tb1 Tb1 105.36(12) . 3_656 ?
O9 Tb1 Tb1 83.79(9) . 3_656 ?
O8 Tb1 Tb1 117.54(10) . 3_656 ?
O11 Tb1 Tb1 34.44(10) . 3_656 ?
O10 Tb1 Tb1 137.08(9) . 3_656 ?
Tb3 Tb1 Tb1 154.361(17) 4_566 3_656 ?
Tb2 Tb1 Tb1 104.022(17) 2_656 3_656 ?
Tb3 Tb1 Tb1 55.871(11) 3_656 3_656 ?
O3 Tb2 O7 124.70(17) . 3_657 ?
O3 Tb2 O7 83.45(18) . . ?
O7 Tb2 O7 67.18(18) 3_657 . ?
O3 Tb2 O6 74.67(17) . 2_646 ?
O7 Tb2 O6 71.57(14) 3_657 2_646 ?
O7 Tb2 O6 107.57(13) . 2_646 ?
O3 Tb2 O10 130.24(17) . 2_646 ?
O7 Tb2 O10 75.53(15) 3_657 2_646 ?
O7 Tb2 O10 140.59(17) . 2_646 ?
O6 Tb2 O10 70.59(14) 2_646 2_646 ?
O3 Tb2 O5 75.93(16) . . ?
O7 Tb2 O5 128.29(14) 3_657 . ?
O7 Tb2 O5 69.82(14) . . ?
O6 Tb2 O5 150.58(16) 2_646 . ?
O10 Tb2 O5 130.77(13) 2_646 . ?
O3 Tb2 O8 136.53(16) . . ?
O7 Tb2 O8 84.73(15) 3_657 . ?
O7 Tb2 O8 80.21(13) . . ?
O6 Tb2 O8 148.77(16) 2_646 . ?
O10 Tb2 O8 84.23(14) 2_646 . ?
O5 Tb2 O8 60.65(15) . . ?
O3 Tb2 O9 87.59(18) . . ?
O7 Tb2 O9 144.15(15) 3_657 . ?
O7 Tb2 O9 139.48(14) . . ?
O6 Tb2 O9 107.90(13) 2_646 . ?
O10 Tb2 O9 70.98(15) 2_646 . ?
O5 Tb2 O9 69.67(13) . . ?
O8 Tb2 O9 79.62(14) . . ?
O3 Tb2 Tb3 103.07(12) . 4_566 ?
O7 Tb2 Tb3 86.63(9) 3_657 4_566 ?
O7 Tb2 Tb3 43.14(9) . 4_566 ?
O6 Tb2 Tb3 149.84(10) 2_646 4_566 ?
O10 Tb2 Tb3 124.70(10) 2_646 4_566 ?
O5 Tb2 Tb3 41.81(10) . 4_566 ?
O8 Tb2 Tb3 41.69(9) . 4_566 ?
O9 Tb2 Tb3 101.99(9) . 4_566 ?
O3 Tb2 Tb3 93.82(13) . 2_646 ?
O7 Tb2 Tb3 37.77(10) 3_657 2_646 ?
O7 Tb2 Tb3 80.32(10) . 2_646 ?
O6 Tb2 Tb3 35.75(11) 2_646 2_646 ?
O10 Tb2 Tb3 77.91(10) 2_646 2_646 ?
O5 Tb2 Tb3 149.22(9) . 2_646 ?
O8 Tb2 Tb3 122.29(11) . 2_646 ?
O9 Tb2 Tb3 139.83(9) . 2_646 ?
Tb3 Tb2 Tb3 116.621(11) 4_566 2_646 ?
O3 Tb2 Tb3 111.92(14) . 3_656 ?
O7 Tb2 Tb3 109.35(10) 3_657 3_656 ?
O7 Tb2 Tb3 160.87(10) . 3_656 ?
O6 Tb2 Tb3 88.10(10) 2_646 3_656 ?
O10 Tb2 Tb3 34.54(11) 2_646 3_656 ?
O5 Tb2 Tb3 101.94(9) . 3_656 ?
O8 Tb2 Tb3 80.73(9) . 3_656 ?
O9 Tb2 Tb3 36.45(10) . 3_656 ?
Tb3 Tb2 Tb3 119.386(11) 4_566 3_656 ?
Tb3 Tb2 Tb3 108.792(16) 2_646 3_656 ?
O3 Tb2 Tb1 96.43(12) . 2_646 ?
O7 Tb2 Tb1 78.41(9) 3_657 2_646 ?
O7 Tb2 Tb1 136.96(10) . 2_646 ?
O6 Tb2 Tb1 34.02(10) 2_646 2_646 ?
O10 Tb2 Tb1 38.47(10) 2_646 2_646 ?
O5 Tb2 Tb1 151.96(9) . 2_646 ?
O8 Tb2 Tb1 122.58(10) . 2_646 ?
O9 Tb2 Tb1 83.23(9) . 2_646 ?
Tb3 Tb2 Tb1 159.956(13) 4_566 2_646 ?
Tb3 Tb2 Tb1 56.692(11) 2_646 2_646 ?
Tb3 Tb2 Tb1 55.330(10) 3_656 2_646 ?
O10 Tb3 O1 100.71(19) 4_565 . ?
O10 Tb3 O6 149.98(15) 4_565 . ?
O1 Tb3 O6 98.16(18) . . ?
O10 Tb3 O9 72.68(15) 4_565 3_656 ?
O1 Tb3 O9 140.65(15) . 3_656 ?
O6 Tb3 O9 77.90(14) . 3_656 ?
O10 Tb3 O8 79.22(15) 4_565 4_565 ?
O1 Tb3 O8 136.74(15) . 4_565 ?
O6 Tb3 O8 102.35(15) . 4_565 ?
O9 Tb3 O8 81.28(14) 3_656 4_565 ?
O10 Tb3 O5 70.75(14) 4_565 4_565 ?
O1 Tb3 O5 77.62(16) . 4_565 ?
O6 Tb3 O5 136.66(14) . 4_565 ?
O9 Tb3 O5 131.35(13) 3_656 4_565 ?
O8 Tb3 O5 61.34(15) 4_565 4_565 ?
O10 Tb3 O11 92.94(14) 4_565 . ?
O1 Tb3 O11 71.58(15) . . ?
O6 Tb3 O11 71.19(15) . . ?
O9 Tb3 O11 70.14(14) 3_656 . ?
O8 Tb3 O11 151.40(14) 4_565 . ?
O5 Tb3 O11 141.69(16) 4_565 . ?
O10 Tb3 O7 138.90(14) 4_565 4_565 ?
O1 Tb3 O7 73.71(17) . 4_565 ?
O6 Tb3 O7 69.18(14) . 4_565 ?
O9 Tb3 O7 136.31(16) 3_656 4_565 ?
O8 Tb3 O7 78.67(13) 4_565 4_565 ?
O5 Tb3 O7 68.28(14) 4_565 4_565 ?
O11 Tb3 O7 121.70(13) . 4_565 ?
O10 Tb3 Tb2 102.85(10) 4_565 4_565 ?
O1 Tb3 Tb2 97.63(11) . 4_565 ?
O6 Tb3 Tb2 97.52(10) . 4_565 ?
O9 Tb3 Tb2 121.72(10) 3_656 4_565 ?
O8 Tb3 Tb2 42.39(9) 4_565 4_565 ?
O5 Tb3 Tb2 42.17(10) 4_565 4_565 ?
O11 Tb3 Tb2 162.44(9) . 4_565 ?
O7 Tb3 Tb2 40.77(9) 4_565 4_565 ?
O10 Tb3 Tb1 44.16(10) 4_565 4_565 ?
O1 Tb3 Tb1 111.50(13) . 4_565 ?
O6 Tb3 Tb1 143.73(10) . 4_565 ?
O9 Tb3 Tb1 90.88(10) 3_656 4_565 ?
O8 Tb3 Tb1 41.48(11) 4_565 4_565 ?
O5 Tb3 Tb1 40.51(9) 4_565 4_565 ?
O11 Tb3 Tb1 137.07(10) . 4_565 ?
O7 Tb3 Tb1 98.88(9) 4_565 4_565 ?
Tb2 Tb3 Tb1 59.310(10) 4_565 4_565 ?
O10 Tb3 Tb2 161.79(11) 4_565 2_656 ?
O1 Tb3 Tb2 93.25(14) . 2_656 ?
O6 Tb3 Tb2 35.36(10) . 2_656 ?
O9 Tb3 Tb2 103.55(11) 3_656 2_656 ?
O8 Tb3 Tb2 82.61(10) 4_565 2_656 ?
O5 Tb3 Tb2 101.34(10) 4_565 2_656 ?
O11 Tb3 Tb2 102.59(10) . 2_656 ?
O7 Tb3 Tb2 35.68(11) 4_565 2_656 ?
Tb2 Tb3 Tb2 63.379(11) 4_565 2_656 ?
Tb1 Tb3 Tb2 119.480(17) 4_565 2_656 ?
O10 Tb3 Tb2 35.34(11) 4_565 3_656 ?
O1 Tb3 Tb2 126.39(13) . 3_656 ?
O6 Tb3 Tb2 115.10(10) . 3_656 ?
O9 Tb3 Tb2 37.34(11) 3_656 3_656 ?
O8 Tb3 Tb2 77.23(9) 4_565 3_656 ?
O5 Tb3 Tb2 100.68(9) 4_565 3_656 ?
O11 Tb3 Tb2 80.60(9) . 3_656 ?
O7 Tb3 Tb2 155.86(10) 4_565 3_656 ?
Tb2 Tb3 Tb2 116.793(11) 4_565 3_656 ?
Tb1 Tb3 Tb2 63.030(16) 4_565 3_656 ?
Tb2 Tb3 Tb2 137.913(16) 2_656 3_656 ?
C8 O1 Tb3 143.9(5) . . ?
C8 O2 Tb1 125.5(4) . . ?
C10 O3 Tb2 141.6(5) . . ?
Tb1 O5 Tb3 98.26(15) . 4_566 ?
Tb1 O5 Tb2 96.02(15) . . ?
Tb3 O5 Tb2 96.03(16) 4_566 . ?
Tb1 O6 Tb2 111.93(16) . 2_656 ?
Tb1 O6 Tb3 102.17(17) . . ?
Tb2 O6 Tb3 108.89(16) 2_656 . ?
Tb2 O7 Tb2 112.82(18) 3_657 . ?
Tb2 O7 Tb3 106.55(17) 3_657 4_566 ?
Tb2 O7 Tb3 96.10(14) . 4_566 ?
Tb3 O8 Tb1 97.30(16) 4_566 . ?
Tb3 O8 Tb2 95.91(14) 4_566 . ?
Tb1 O8 Tb2 94.69(15) . . ?
Tb3 O9 Tb1 109.81(16) 3_656 . ?
Tb3 O9 Tb2 106.21(18) 3_656 . ?
Tb1 O9 Tb2 94.72(14) . . ?
Tb3 O10 Tb2 110.12(19) 4_566 2_656 ?
Tb3 O10 Tb1 95.85(14) 4_566 . ?
Tb2 O10 Tb1 105.68(16) 2_656 . ?
Tb1 O11 Tb3 109.02(17) 3_656 . ?
Tb1 O11 Tb1 109.58(18) 3_656 . ?
Tb3 O11 Tb1 97.57(14) . . ?
C5 N1 C6 106.6(6) . . ?
C5 N1 C9 123.9(6) . 4_565 ?
C6 N1 C9 129.0(6) . 4_565 ?
C6 N2 C4 105.6(6) . . ?
C2 N3 C1 106.6(6) . . ?
C2 N3 C7 124.6(6) . . ?
C1 N3 C7 128.3(6) . . ?
C1 N4 C3 105.5(6) . . ?
N4 C1 N3 110.9(6) . . ?
N4 C1 C6 126.4(6) . . ?
N3 C1 C6 122.7(6) . . ?
N3 C2 C3 107.3(7) . . ?
C2 C3 N4 109.6(7) . . ?
C5 C4 N2 110.3(7) . . ?
C4 C5 N1 106.8(7) . . ?
N2 C6 N1 110.6(7) . . ?
N2 C6 C1 124.2(6) . . ?
N1 C6 C1 125.0(6) . . ?
N3 C7 C8 111.9(5) . . ?
O2 C8 O1 125.5(7) . . ?
O2 C8 C7 116.5(5) . . ?
O1 C8 C7 118.0(6) . . ?
N1 C9 C10 111.3(6) 4_566 . ?
O4 C10 O3 125.8(8) . . ?
O4 C10 C9 118.6(6) . . ?
O3 C10 C9 115.6(6) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.855
_refine_diff_density_min         -2.412
_refine_diff_density_rms         0.239
_exptl_crystal_preparation       Luminescent
