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


data_752

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H6 Eu N3 O7'
_chemical_formula_weight         420.13

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'
Eu Eu -0.1578 3.6682 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   7.1628(4)
_cell_length_b                   7.9091(4)
_cell_length_c                   10.2589(4)
_cell_angle_alpha                91.372(4)
_cell_angle_beta                 101.829(4)
_cell_angle_gamma                102.587(5)
_cell_volume                     553.73(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    101.893(2)
_cell_measurement_reflns_used    5364
_cell_measurement_theta_min      0.80476
_cell_measurement_theta_max      1.0000

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             400
_exptl_absorpt_coefficient_mu    5.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7635
_exptl_absorpt_correction_T_max  0.8039
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      101.829
_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  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7234
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         26.00
_reflns_number_total             2171
_reflns_number_gt                2047
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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)+(0.0136P)²+0.2902P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2171
_refine_ls_number_parameters     187
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0200
_refine_ls_wR_factor_ref         0.0432
_refine_ls_wR_factor_gt          0.0426
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

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
Eu1 Eu 0.28511(3) 0.79400(2) 0.924828(16) 0.00631(6) Uani 1 1 d D . .
O6 O 0.0857(4) 0.9956(3) 0.8532(2) 0.0098(5) Uani 1 1 d . . .
O5 O -0.0951(3) 1.1652(3) 0.9191(2) 0.0097(5) Uani 1 1 d . . .
O4 O 0.7416(3) 0.4906(3) 0.9967(2) 0.0098(5) Uani 1 1 d . . .
O1 O 0.5111(4) 0.9426(3) 1.1203(2) 0.0092(5) Uani 1 1 d . . .
O3 O 0.5670(4) 0.6810(3) 0.9112(2) 0.0110(5) Uani 1 1 d . . .
OW7 O -0.0309(4) 0.6116(3) 0.8071(2) 0.0118(6) Uani 1 1 d . . .
O2 O 0.6773(4) 0.6794(3) 1.5972(2) 0.0169(6) Uani 1 1 d . . .
N2 N 0.4988(4) 0.7145(4) 1.2492(3) 0.0111(7) Uani 1 1 d . . .
N1 N 0.7256(4) 1.1696(4) 1.3282(3) 0.0095(6) Uani 1 1 d . . .
C9 C -0.0037(5) 1.0472(4) 0.9344(3) 0.0080(7) Uani 1 1 d U . .
N3 N 0.5485(5) 0.6563(4) 1.3752(3) 0.0134(7) Uani 1 1 d . . .
H3 H 0.5125 0.5462 1.3813 0.016 Uiso 1 1 calc R . .
C8 C 0.5881(5) 0.5504(4) 0.9731(3) 0.0086(7) Uani 1 1 d . . .
C6 C 0.5564(5) 0.8807(5) 1.2373(3) 0.0099(7) Uani 1 1 d . . .
C5 C 0.6678(5) 0.9997(5) 1.3505(3) 0.0087(7) Uani 1 1 d . . .
C2 C 0.8543(6) 1.2278(5) 1.5653(4) 0.0150(8) Uani 1 1 d . . .
H2 H 0.9134 1.3098 1.6366 0.018 Uiso 1 1 calc R . .
C7 C 0.6465(5) 0.7510(5) 1.4893(3) 0.0117(8) Uani 1 1 d . . .
C1 C 0.8159(5) 1.2783(5) 1.4340(3) 0.0141(8) Uani 1 1 d . . .
H1 H 0.8562 1.3953 1.4204 0.017 Uiso 1 1 calc R . .
C4 C 0.7095(5) 0.9366(5) 1.4769(3) 0.0101(8) Uani 1 1 d . . .
C3 C 0.8025(5) 1.0546(5) 1.5861(3) 0.0125(8) Uani 1 1 d . . .
H3A H 0.8291 1.0166 1.6716 0.015 Uiso 1 1 calc R . .
H7A H -0.090(5) 0.560(4) 0.860(4) 0.019 Uiso 1 1 d D . .
H7B H -0.094(5) 0.661(5) 0.755(3) 0.019 Uiso 1 1 d 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
Eu1 O5 2.363(2) 2_577 ?
Eu1 O1 2.384(2) 2_677 ?
Eu1 O4 2.390(2) 2_667 ?
Eu1 O6 2.396(2) . ?
Eu1 O1 2.398(2) . ?
Eu1 O3 2.407(2) . ?
Eu1 OW7 2.457(3) . ?
Eu1 N1 2.605(3) 2_677 ?
Eu1 C9 3.152(3) 2_577 ?
Eu1 C8 3.177(3) . ?
Eu1 C8 3.188(3) 2_667 ?
Eu1 C9 3.190(3) . ?
O6 C9 1.260(4) . ?
O5 C9 1.247(4) . ?
O5 Eu1 2.363(2) 2_577 ?
O4 C8 1.271(4) . ?
O4 Eu1 2.390(2) 2_667 ?
O1 C6 1.313(4) . ?
O1 Eu1 2.384(2) 2_677 ?
O3 C8 1.246(4) . ?
OW7 H7A 0.82(3) . ?
OW7 H7B 0.80(3) . ?
O2 C7 1.257(4) . ?
N2 C6 1.306(5) . ?
N2 N3 1.386(4) . ?
N1 C1 1.327(5) . ?
N1 C5 1.357(4) . ?
N1 Eu1 2.605(3) 2_677 ?
C9 C9 1.552(6) 2_577 ?
C9 Eu1 3.152(3) 2_577 ?
N3 C7 1.348(5) . ?
N3 H3 0.8600 . ?
C8 C8 1.549(7) 2_667 ?
C8 Eu1 3.188(3) 2_667 ?
C6 C5 1.453(5) . ?
C6 Eu1 3.222(3) 2_677 ?
C5 C4 1.399(4) . ?
C2 C3 1.373(5) . ?
C2 C1 1.404(5) . ?
C2 H2 0.9300 . ?
C7 C4 1.455(5) . ?
C1 H1 0.9300 . ?
C4 C3 1.394(5) . ?
C3 H3A 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 Eu1 O1 113.26(8) 2_577 2_677 ?
O5 Eu1 O4 84.56(8) 2_577 2_667 ?
O1 Eu1 O4 148.58(8) 2_677 2_667 ?
O5 Eu1 O6 68.61(7) 2_577 . ?
O1 Eu1 O6 71.03(8) 2_677 . ?
O4 Eu1 O6 140.27(8) 2_667 . ?
O5 Eu1 O1 73.71(8) 2_577 . ?
O1 Eu1 O1 66.92(9) 2_677 . ?
O4 Eu1 O1 96.03(8) 2_667 . ?
O6 Eu1 O1 103.43(8) . . ?
O5 Eu1 O3 139.67(8) 2_577 . ?
O1 Eu1 O3 82.51(8) 2_677 . ?
O4 Eu1 O3 68.19(8) 2_667 . ?
O6 Eu1 O3 148.83(8) . . ?
O1 Eu1 O3 80.02(8) . . ?
O5 Eu1 OW7 81.25(8) 2_577 . ?
O1 Eu1 OW7 134.07(8) 2_677 . ?
O4 Eu1 OW7 71.86(8) 2_667 . ?
O6 Eu1 OW7 75.40(9) . . ?
O1 Eu1 OW7 153.20(8) . . ?
O3 Eu1 OW7 115.16(9) . . ?
O5 Eu1 N1 137.77(8) 2_577 2_677 ?
O1 Eu1 N1 65.92(9) 2_677 2_677 ?
O4 Eu1 N1 118.60(9) 2_667 2_677 ?
O6 Eu1 N1 72.04(8) . 2_677 ?
O1 Eu1 N1 131.26(9) . 2_677 ?
O3 Eu1 N1 82.43(8) . 2_677 ?
OW7 Eu1 N1 74.54(9) . 2_677 ?
O5 Eu1 C9 20.36(8) 2_577 2_577 ?
O1 Eu1 C9 98.88(8) 2_677 2_577 ?
O4 Eu1 C9 103.61(8) 2_667 2_577 ?
O6 Eu1 C9 48.57(8) . 2_577 ?
O1 Eu1 C9 79.10(8) . 2_577 ?
O3 Eu1 C9 156.56(8) . 2_577 ?
OW7 Eu1 C9 80.71(9) . 2_577 ?
N1 Eu1 C9 119.68(8) 2_677 2_577 ?
O5 Eu1 C8 122.30(8) 2_577 . ?
O1 Eu1 C8 100.93(9) 2_677 . ?
O4 Eu1 C8 48.52(8) 2_667 . ?
O6 Eu1 C8 168.91(8) . . ?
O1 Eu1 C8 79.51(8) . . ?
O3 Eu1 C8 20.40(8) . . ?
OW7 Eu1 C8 106.90(9) . . ?
N1 Eu1 C8 97.88(8) 2_677 . ?
C9 Eu1 C8 142.12(8) 2_577 . ?
O5 Eu1 C8 99.33(8) 2_577 2_667 ?
O1 Eu1 C8 128.09(8) 2_677 2_667 ?
O4 Eu1 C8 20.64(8) 2_667 2_667 ?
O6 Eu1 C8 160.88(9) . 2_667 ?
O1 Eu1 C8 86.42(8) . 2_667 ?
O3 Eu1 C8 48.30(8) . 2_667 ?
OW7 Eu1 C8 88.39(9) . 2_667 ?
N1 Eu1 C8 113.78(9) 2_677 2_667 ?
C9 Eu1 C8 119.56(8) 2_577 2_667 ?
C8 Eu1 C8 28.16(12) . 2_667 ?
O5 Eu1 C9 48.56(8) 2_577 . ?
O1 Eu1 C9 80.91(8) 2_677 . ?
O4 Eu1 C9 127.60(8) 2_667 . ?
O6 Eu1 C9 20.37(8) . . ?
O1 Eu1 C9 91.91(8) . . ?
O3 Eu1 C9 163.34(9) . . ?
OW7 Eu1 C9 78.18(9) . . ?
N1 Eu1 C9 92.29(8) 2_677 . ?
C9 Eu1 C9 28.31(11) 2_577 . ?
C8 Eu1 C9 169.52(8) . . ?
C8 Eu1 C9 146.41(8) 2_667 . ?
C9 O6 Eu1 118.2(2) . . ?
C9 O5 Eu1 118.4(2) . 2_577 ?
C8 O4 Eu1 117.8(2) . 2_667 ?
C6 O1 Eu1 118.4(2) . 2_677 ?
C6 O1 Eu1 127.2(2) . . ?
Eu1 O1 Eu1 113.08(9) 2_677 . ?
C8 O3 Eu1 117.3(2) . . ?
Eu1 OW7 H7A 111(2) . . ?
Eu1 OW7 H7B 114(3) . . ?
H7A OW7 H7B 114(4) . . ?
C6 N2 N3 116.9(3) . . ?
C1 N1 C5 116.9(3) . . ?
C1 N1 Eu1 130.4(2) . 2_677 ?
C5 N1 Eu1 110.7(2) . 2_677 ?
O5 C9 O6 126.4(3) . . ?
O5 C9 C9 118.1(4) . 2_577 ?
O6 C9 C9 115.6(4) . 2_577 ?
O5 C9 Eu1 41.25(15) . 2_577 ?
O6 C9 Eu1 166.1(2) . 2_577 ?
C9 C9 Eu1 77.2(2) 2_577 2_577 ?
O5 C9 Eu1 166.3(2) . . ?
O6 C9 Eu1 41.46(15) . . ?
C9 C9 Eu1 74.5(2) 2_577 . ?
Eu1 C9 Eu1 151.69(11) 2_577 . ?
C7 N3 N2 127.9(3) . . ?
C7 N3 H3 116.0 . . ?
N2 N3 H3 116.0 . . ?
O3 C8 O4 126.1(3) . . ?
O3 C8 C8 117.7(4) . 2_667 ?
O4 C8 C8 116.1(4) . 2_667 ?
O3 C8 Eu1 42.32(16) . . ?
O4 C8 Eu1 165.0(2) . . ?
C8 C8 Eu1 76.3(2) 2_667 . ?
O3 C8 Eu1 164.4(2) . 2_667 ?
O4 C8 Eu1 41.52(16) . 2_667 ?
C8 C8 Eu1 75.5(2) 2_667 2_667 ?
Eu1 C8 Eu1 151.84(12) . 2_667 ?
N2 C6 O1 119.2(3) . . ?
N2 C6 C5 121.8(3) . . ?
O1 C6 C5 119.0(3) . . ?
N2 C6 Eu1 152.3(2) . 2_677 ?
O1 C6 Eu1 40.62(16) . 2_677 ?
C5 C6 Eu1 81.6(2) . 2_677 ?
N1 C5 C4 122.8(3) . . ?
N1 C5 C6 117.7(3) . . ?
C4 C5 C6 119.5(3) . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
O2 C7 N3 120.5(3) . . ?
O2 C7 C4 124.1(3) . . ?
N3 C7 C4 115.4(3) . . ?
N1 C1 C2 124.1(3) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C3 C4 C5 118.7(3) . . ?
C3 C4 C7 122.8(3) . . ?
C5 C4 C7 118.4(3) . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 H3A 120.6 . . ?

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 Eu1 O6 C9 9.2(2) 2_577 . . . ?
O1 Eu1 O6 C9 -116.5(3) 2_677 . . . ?
O4 Eu1 O6 C9 60.1(3) 2_667 . . . ?
O1 Eu1 O6 C9 -57.0(3) . . . . ?
O3 Eu1 O6 C9 -149.9(2) . . . . ?
OW7 Eu1 O6 C9 95.4(3) . . . . ?
N1 Eu1 O6 C9 173.5(3) 2_677 . . . ?
C9 Eu1 O6 C9 4.9(3) 2_577 . . . ?
C8 Eu1 O6 C9 -161.2(4) . . . . ?
C8 Eu1 O6 C9 62.5(4) 2_667 . . . ?
O5 Eu1 O1 C6 68.6(3) 2_577 . . . ?
O1 Eu1 O1 C6 -166.5(3) 2_677 . . . ?
O4 Eu1 O1 C6 -13.9(3) 2_667 . . . ?
O6 Eu1 O1 C6 131.2(3) . . . . ?
O3 Eu1 O1 C6 -80.5(3) . . . . ?
OW7 Eu1 O1 C6 47.0(3) . . . . ?
N1 Eu1 O1 C6 -151.1(2) 2_677 . . . ?
C9 Eu1 O1 C6 88.8(3) 2_577 . . . ?
C8 Eu1 O1 C6 -59.8(3) . . . . ?
C8 Eu1 O1 C6 -32.2(3) 2_667 . . . ?
C9 Eu1 O1 C6 114.2(3) . . . . ?
O5 Eu1 O1 Eu1 -124.88(11) 2_577 . . 2_677 ?
O1 Eu1 O1 Eu1 0.0 2_677 . . 2_677 ?
O4 Eu1 O1 Eu1 152.60(10) 2_667 . . 2_677 ?
O6 Eu1 O1 Eu1 -62.29(11) . . . 2_677 ?
O3 Eu1 O1 Eu1 86.05(10) . . . 2_677 ?
OW7 Eu1 O1 Eu1 -146.42(14) . . . 2_677 ?
N1 Eu1 O1 Eu1 15.46(16) 2_677 . . 2_677 ?
C9 Eu1 O1 Eu1 -104.66(11) 2_577 . . 2_677 ?
C8 Eu1 O1 Eu1 106.78(11) . . . 2_677 ?
C8 Eu1 O1 Eu1 134.31(10) 2_667 . . 2_677 ?
C9 Eu1 O1 Eu1 -79.28(10) . . . 2_677 ?
O5 Eu1 O3 C8 37.0(3) 2_577 . . . ?
O1 Eu1 O3 C8 154.5(3) 2_677 . . . ?
O4 Eu1 O3 C8 -14.0(2) 2_667 . . . ?
O6 Eu1 O3 C8 -173.8(2) . . . . ?
O1 Eu1 O3 C8 86.7(3) . . . . ?
OW7 Eu1 O3 C8 -70.0(3) . . . . ?
N1 Eu1 O3 C8 -139.0(3) 2_677 . . . ?
C9 Eu1 O3 C8 59.4(4) 2_577 . . . ?
C8 Eu1 O3 C8 -7.4(3) 2_667 . . . ?
C9 Eu1 O3 C8 148.7(3) . . . . ?
Eu1 O5 C9 O6 171.5(3) 2_577 . . . ?
Eu1 O5 C9 C9 -8.7(5) 2_577 . . 2_577 ?
Eu1 O5 C9 Eu1 -164.1(9) 2_577 . . . ?
Eu1 O6 C9 O5 171.5(3) . . . . ?
Eu1 O6 C9 C9 -8.4(5) . . . 2_577 ?
Eu1 O6 C9 Eu1 -164.4(9) . . . 2_577 ?
O5 Eu1 C9 O5 161.2(11) 2_577 . . . ?
O1 Eu1 C9 O5 28.8(10) 2_677 . . . ?
O4 Eu1 C9 O5 -165.8(10) 2_667 . . . ?
O6 Eu1 C9 O5 -30.2(9) . . . . ?
O1 Eu1 C9 O5 95.1(11) . . . . ?
O3 Eu1 C9 O5 34.6(12) . . . . ?
OW7 Eu1 C9 O5 -110.1(11) . . . . ?
N1 Eu1 C9 O5 -36.4(11) 2_677 . . . ?
C9 Eu1 C9 O5 157.6(13) 2_577 . . . ?
C8 Eu1 C9 O5 129.8(9) . . . . ?
C8 Eu1 C9 O5 -178.5(10) 2_667 . . . ?
O5 Eu1 C9 O6 -168.5(3) 2_577 . . . ?
O1 Eu1 C9 O6 59.0(3) 2_677 . . . ?
O4 Eu1 C9 O6 -135.6(2) 2_667 . . . ?
O1 Eu1 C9 O6 125.3(3) . . . . ?
O3 Eu1 C9 O6 64.8(4) . . . . ?
OW7 Eu1 C9 O6 -79.8(3) . . . . ?
N1 Eu1 C9 O6 -6.2(3) 2_677 . . . ?
C9 Eu1 C9 O6 -172.2(5) 2_577 . . . ?
C8 Eu1 C9 O6 160.0(4) . . . . ?
C8 Eu1 C9 O6 -148.3(2) 2_667 . . . ?
O5 Eu1 C9 C9 3.6(2) 2_577 . . 2_577 ?
O1 Eu1 C9 C9 -128.8(3) 2_677 . . 2_577 ?
O4 Eu1 C9 C9 36.6(3) 2_667 . . 2_577 ?
O6 Eu1 C9 C9 172.2(5) . . . 2_577 ?
O1 Eu1 C9 C9 -62.5(3) . . . 2_577 ?
O3 Eu1 C9 C9 -123.0(3) . . . 2_577 ?
OW7 Eu1 C9 C9 92.3(3) . . . 2_577 ?
N1 Eu1 C9 C9 166.0(3) 2_677 . . 2_577 ?
C8 Eu1 C9 C9 -27.8(7) . . . 2_577 ?
C8 Eu1 C9 C9 23.9(4) 2_667 . . 2_577 ?
O5 Eu1 C9 Eu1 3.6(2) 2_577 . . 2_577 ?
O1 Eu1 C9 Eu1 -128.8(3) 2_677 . . 2_577 ?
O4 Eu1 C9 Eu1 36.6(3) 2_667 . . 2_577 ?
O6 Eu1 C9 Eu1 172.2(5) . . . 2_577 ?
O1 Eu1 C9 Eu1 -62.5(3) . . . 2_577 ?
O3 Eu1 C9 Eu1 -123.0(3) . . . 2_577 ?
OW7 Eu1 C9 Eu1 92.3(3) . . . 2_577 ?
N1 Eu1 C9 Eu1 166.0(3) 2_677 . . 2_577 ?
C9 Eu1 C9 Eu1 0.0 2_577 . . 2_577 ?
C8 Eu1 C9 Eu1 -27.8(7) . . . 2_577 ?
C8 Eu1 C9 Eu1 23.9(4) 2_667 . . 2_577 ?
C6 N2 N3 C7 1.6(5) . . . . ?
Eu1 O3 C8 O4 -167.1(3) . . . . ?
Eu1 O3 C8 C8 12.9(5) . . . 2_667 ?
Eu1 O3 C8 Eu1 159.1(8) . . . 2_667 ?
Eu1 O4 C8 O3 -166.9(3) 2_667 . . . ?
Eu1 O4 C8 C8 13.0(5) 2_667 . . 2_667 ?
Eu1 O4 C8 Eu1 157.6(7) 2_667 . . . ?
O5 Eu1 C8 O3 -152.5(2) 2_577 . . . ?
O1 Eu1 C8 O3 -25.8(3) 2_677 . . . ?
O4 Eu1 C8 O3 162.6(3) 2_667 . . . ?
O6 Eu1 C8 O3 16.8(6) . . . . ?
O1 Eu1 C8 O3 -89.6(3) . . . . ?
OW7 Eu1 C8 O3 117.2(2) . . . . ?
N1 Eu1 C8 O3 41.1(3) 2_677 . . . ?
C9 Eu1 C8 O3 -146.1(2) 2_577 . . . ?
C8 Eu1 C8 O3 168.2(5) 2_667 . . . ?
C9 Eu1 C8 O3 -125.0(5) . . . . ?
O5 Eu1 C8 O4 -108.4(9) 2_577 . . . ?
O1 Eu1 C8 O4 18.4(9) 2_677 . . . ?
O4 Eu1 C8 O4 -153.3(9) 2_667 . . . ?
O6 Eu1 C8 O4 61.0(11) . . . . ?
O1 Eu1 C8 O4 -45.4(9) . . . . ?
O3 Eu1 C8 O4 44.2(8) . . . . ?
OW7 Eu1 C8 O4 161.4(9) . . . . ?
N1 Eu1 C8 O4 85.2(9) 2_677 . . . ?
C9 Eu1 C8 O4 -101.9(9) 2_577 . . . ?
C8 Eu1 C8 O4 -147.6(11) 2_667 . . . ?
C9 Eu1 C8 O4 -80.8(10) . . . . ?
O5 Eu1 C8 C8 39.2(3) 2_577 . . 2_667 ?
O1 Eu1 C8 C8 166.0(2) 2_677 . . 2_667 ?
O4 Eu1 C8 C8 -5.6(2) 2_667 . . 2_667 ?
O6 Eu1 C8 C8 -151.4(3) . . . 2_667 ?
O1 Eu1 C8 C8 102.2(3) . . . 2_667 ?
O3 Eu1 C8 C8 -168.2(5) . . . 2_667 ?
OW7 Eu1 C8 C8 -51.0(3) . . . 2_667 ?
N1 Eu1 C8 C8 -127.1(2) 2_677 . . 2_667 ?
C9 Eu1 C8 C8 45.7(3) 2_577 . . 2_667 ?
C9 Eu1 C8 C8 66.8(6) . . . 2_667 ?
O5 Eu1 C8 Eu1 39.2(3) 2_577 . . 2_667 ?
O1 Eu1 C8 Eu1 166.0(2) 2_677 . . 2_667 ?
O4 Eu1 C8 Eu1 -5.6(2) 2_667 . . 2_667 ?
O6 Eu1 C8 Eu1 -151.4(3) . . . 2_667 ?
O1 Eu1 C8 Eu1 102.2(3) . . . 2_667 ?
O3 Eu1 C8 Eu1 -168.2(5) . . . 2_667 ?
OW7 Eu1 C8 Eu1 -51.0(3) . . . 2_667 ?
N1 Eu1 C8 Eu1 -127.1(2) 2_677 . . 2_667 ?
C9 Eu1 C8 Eu1 45.7(3) 2_577 . . 2_667 ?
C8 Eu1 C8 Eu1 0.0 2_667 . . 2_667 ?
C9 Eu1 C8 Eu1 66.8(6) . . . 2_667 ?
N3 N2 C6 O1 -179.2(3) . . . . ?
N3 N2 C6 C5 0.1(5) . . . . ?
N3 N2 C6 Eu1 144.4(4) . . . 2_677 ?
Eu1 O1 C6 N2 -155.0(3) 2_677 . . . ?
Eu1 O1 C6 N2 11.0(4) . . . . ?
Eu1 O1 C6 C5 25.6(4) 2_677 . . . ?
Eu1 O1 C6 C5 -168.4(2) . . . . ?
Eu1 O1 C6 Eu1 165.9(3) . . . 2_677 ?
C1 N1 C5 C4 -3.7(5) . . . . ?
Eu1 N1 C5 C4 161.8(3) 2_677 . . . ?
C1 N1 C5 C6 175.7(3) . . . . ?
Eu1 N1 C5 C6 -18.9(4) 2_677 . . . ?
N2 C6 C5 N1 178.4(3) . . . . ?
O1 C6 C5 N1 -2.2(5) . . . . ?
Eu1 C6 C5 N1 14.3(3) 2_677 . . . ?
N2 C6 C5 C4 -2.2(5) . . . . ?
O1 C6 C5 C4 177.2(3) . . . . ?
Eu1 C6 C5 C4 -166.3(3) 2_677 . . . ?
N2 N3 C7 O2 178.6(3) . . . . ?
N2 N3 C7 C4 -1.1(5) . . . . ?
C5 N1 C1 C2 0.1(5) . . . . ?
Eu1 N1 C1 C2 -161.9(3) 2_677 . . . ?
C3 C2 C1 N1 2.6(6) . . . . ?
N1 C5 C4 C3 4.5(5) . . . . ?
C6 C5 C4 C3 -174.8(3) . . . . ?
N1 C5 C4 C7 -178.0(3) . . . . ?
C6 C5 C4 C7 2.7(5) . . . . ?
O2 C7 C4 C3 -3.4(6) . . . . ?
N3 C7 C4 C3 176.2(3) . . . . ?
O2 C7 C4 C5 179.3(3) . . . . ?
N3 C7 C4 C5 -1.1(5) . . . . ?
C1 C2 C3 C4 -1.7(5) . . . . ?
C5 C4 C3 C2 -1.6(5) . . . . ?
C7 C4 C3 C2 -179.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.127
_database_code_depnum_ccdc_archive 'CCDC 960628'
data_exp_836
_audit_creation_date             2012-09-25
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C9 H6 N3 O7 Tb'
_chemical_formula_sum            'C9 H6 N3 O7 Tb'
_chemical_formula_weight         427.09
_chemical_melting_point          ?
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   7.1205(3)
_cell_length_b                   7.8366(5)
_cell_length_c                   10.2949(6)
_cell_angle_alpha                91.199(5)
_cell_angle_beta                 102.326(4)
_cell_angle_gamma                102.157(4)
_cell_volume                     547.33(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2444
_cell_measurement_temperature    102.2
_cell_measurement_theta_max      29.2298
_cell_measurement_theta_min      2.9959
_exptl_absorpt_coefficient_mu    6.502
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3624
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         3.00
_diffrn_ambient_temperature      102.2
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   22.00   1.0000    2.4700
omega____ theta____ kappa____ phi______ frames
    -      -15.8268  -93.0000   53.0000 42

#__ type_ start__ end____ width___ exp.time_
  2 omega  -19.00    7.00   1.0000    2.4700
omega____ theta____ kappa____ phi______ frames
    -      -15.8268   37.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega   13.00   38.00   1.0000    2.4700
omega____ theta____ kappa____ phi______ frames
    -       20.9831   77.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega  -51.00   47.00   1.0000    2.4700
omega____ theta____ kappa____ phi______ frames
    -       20.9831  -37.0000  -90.0000 98

#__ type_ start__ end____ width___ exp.time_
  5 omega  -22.00   55.00   1.0000    2.4700
omega____ theta____ kappa____ phi______ frames
    -       20.9831  -93.0000 -165.0000 77

#__ type_ start__ end____ width___ exp.time_
  6 omega   -5.00   87.00   1.0000    2.4700
omega____ theta____ kappa____ phi______ frames
    -       20.9831   37.0000   90.0000 92
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0014814000
_diffrn_orient_matrix_UB_12      -0.0860954000
_diffrn_orient_matrix_UB_13      -0.0217406000
_diffrn_orient_matrix_UB_21      0.0181001000
_diffrn_orient_matrix_UB_22      0.0303960000
_diffrn_orient_matrix_UB_23      -0.0615490000
_diffrn_orient_matrix_UB_31      0.1029398000
_diffrn_orient_matrix_UB_32      0.0166442000
_diffrn_orient_matrix_UB_33      0.0271381000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2018
_reflns_number_total             2147
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.704
_refine_diff_density_min         -1.647
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2147
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0274P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0690
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.28551(3) 0.29575(3) 0.42517(2) 0.00795(10) Uani 1 1 d D . .
O3 O 0.0860(5) 0.4977(5) 0.3539(4) 0.0120(8) Uani 1 1 d . . .
O6 O 0.7406(5) -0.0120(5) 0.4957(4) 0.0105(8) Uani 1 1 d . . .
O1 O 0.4873(5) 0.5577(5) 0.3813(3) 0.0107(8) Uani 1 1 d . . .
O5 O 0.5667(5) 0.1836(5) 0.4119(4) 0.0122(8) Uani 1 1 d . . .
O2 O 0.3225(5) 0.8194(6) -0.0984(4) 0.0181(9) Uani 1 1 d . . .
O7 O -0.0278(5) 0.1135(6) 0.3096(4) 0.0137(9) Uani 1 1 d D . .
N1 N 0.2733(6) 0.3284(6) 0.1752(4) 0.0103(10) Uani 1 1 d U . .
O4 O -0.0970(5) 0.6681(5) 0.4200(4) 0.0114(8) Uani 1 1 d . . .
N3 N 0.4500(6) 0.8437(7) 0.1244(4) 0.0136(10) Uani 1 1 d U . .
H3 H 0.4854 0.9545 0.1177 0.016 Uiso 1 1 calc R . .
C8 C -0.0038(7) 0.5498(8) 0.4354(5) 0.0095(12) Uani 1 1 d . . .
C3 C 0.1974(7) 0.4409(9) -0.0844(5) 0.0162(13) Uani 1 1 d . . .
H3A H 0.1715 0.4776 -0.1705 0.019 Uiso 1 1 calc R . .
N2 N 0.4994(6) 0.7870(7) 0.2506(4) 0.0122(10) Uani 1 1 d U . .
C5 C 0.3320(7) 0.4983(8) 0.1517(5) 0.0089(11) Uani 1 1 d . . .
C1 C 0.1837(8) 0.2164(8) 0.0694(5) 0.0157(13) Uani 1 1 d . . .
H1 H 0.1449 0.0986 0.0836 0.019 Uiso 1 1 calc R . .
C6 C 0.4419(7) 0.6212(8) 0.2631(5) 0.0101(12) Uani 1 1 d . . .
C7 C 0.3535(7) 0.7483(8) 0.0106(5) 0.0126(12) Uani 1 1 d . . .
C4 C 0.2905(7) 0.5623(8) 0.0243(5) 0.0107(12) Uani 1 1 d . . .
C2 C 0.1451(8) 0.2670(8) -0.0617(5) 0.0146(13) Uani 1 1 d . . .
H2 H 0.0849 0.1840 -0.1323 0.017 Uiso 1 1 calc R . .
C9 C 0.5871(7) 0.0507(8) 0.4724(5) 0.0097(12) Uani 1 1 d . . .
H7A H -0.094(4) 0.049(6) 0.356(3) 0.015 Uiso 1 1 d D . .
H7B H -0.102(4) 0.158(5) 0.251(4) 0.015 Uiso 1 1 d 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 Tb1 3.9519(5) 2_666 ?
Tb1 O3 2.369(4) . ?
Tb1 O6 2.369(4) 2_656 ?
Tb1 O1 2.377(3) 2_666 ?
Tb1 O1 2.357(4) . ?
Tb1 O5 2.377(4) . ?
Tb1 O7 2.426(4) . ?
Tb1 N1 2.576(4) . ?
Tb1 O4 2.340(4) 2_566 ?
O3 C8 1.266(6) . ?
O6 Tb1 2.369(4) 2_656 ?
O6 C9 1.270(6) . ?
O1 Tb1 2.377(3) 2_666 ?
O1 C6 1.327(6) . ?
O5 C9 1.244(7) . ?
O2 C7 1.262(7) . ?
O7 H7A 0.847(10) . ?
O7 H7B 0.845(10) . ?
N1 C5 1.352(7) . ?
N1 C1 1.338(7) . ?
O4 Tb1 2.340(4) 2_566 ?
O4 C8 1.243(7) . ?
N3 H3 0.8600 . ?
N3 N2 1.379(6) . ?
N3 C7 1.344(7) . ?
C8 C8 1.553(10) 2_566 ?
C3 H3A 0.9300 . ?
C3 C4 1.404(8) . ?
C3 C2 1.374(9) . ?
N2 C6 1.295(7) . ?
C5 C6 1.452(7) . ?
C5 C4 1.408(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.401(7) . ?
C7 C4 1.452(8) . ?
C2 H2 0.9300 . ?
C9 C9 1.548(10) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Tb1 Tb1 87.06(9) . 2_666 ?
O3 Tb1 O1 103.64(13) . 2_666 ?
O3 Tb1 O5 148.50(13) . . ?
O3 Tb1 O7 75.86(14) . . ?
O3 Tb1 N1 72.69(14) . . ?
O6 Tb1 Tb1 124.70(8) 2_656 2_666 ?
O6 Tb1 O3 140.02(12) 2_656 . ?
O6 Tb1 O1 95.69(13) 2_656 2_666 ?
O6 Tb1 O5 68.88(12) 2_656 . ?
O6 Tb1 O7 71.42(13) 2_656 . ?
O6 Tb1 N1 118.27(14) 2_656 . ?
O1 Tb1 Tb1 33.57(8) . 2_666 ?
O1 Tb1 Tb1 33.25(9) 2_666 2_666 ?
O1 Tb1 O3 71.10(13) . . ?
O1 Tb1 O6 148.70(12) . 2_656 ?
O1 Tb1 O1 66.82(14) . 2_666 ?
O1 Tb1 O5 82.13(13) . . ?
O1 Tb1 O5 79.73(13) 2_666 . ?
O1 Tb1 O7 153.15(12) 2_666 . ?
O1 Tb1 O7 134.62(13) . . ?
O1 Tb1 N1 66.57(13) . . ?
O1 Tb1 N1 131.58(13) 2_666 . ?
O5 Tb1 Tb1 79.11(9) . 2_666 ?
O5 Tb1 O7 115.04(14) . . ?
O5 Tb1 N1 81.75(13) . . ?
O7 Tb1 Tb1 162.86(10) . 2_666 ?
O7 Tb1 N1 74.53(13) . . ?
N1 Tb1 Tb1 99.32(10) . 2_666 ?
O4 Tb1 Tb1 94.51(9) 2_566 2_666 ?
O4 Tb1 O3 69.48(13) 2_566 . ?
O4 Tb1 O6 83.10(13) 2_566 2_656 ?
O4 Tb1 O1 74.06(12) 2_566 2_666 ?
O4 Tb1 O1 114.14(14) 2_566 . ?
O4 Tb1 O5 139.21(13) 2_566 . ?
O4 Tb1 O7 80.93(13) 2_566 . ?
O4 Tb1 N1 138.79(13) 2_566 . ?
C8 O3 Tb1 118.0(3) . . ?
C9 O6 Tb1 118.1(3) . 2_656 ?
Tb1 O1 Tb1 113.18(14) . 2_666 ?
C6 O1 Tb1 127.1(3) . 2_666 ?
C6 O1 Tb1 118.6(3) . . ?
C9 O5 Tb1 116.8(3) . . ?
Tb1 O7 H7A 117(2) . . ?
Tb1 O7 H7B 118(2) . . ?
H7A O7 H7B 111(3) . . ?
C5 N1 Tb1 110.6(3) . . ?
C1 N1 Tb1 130.5(4) . . ?
C1 N1 C5 117.1(5) . . ?
C8 O4 Tb1 117.7(3) . 2_566 ?
N2 N3 H3 115.8 . . ?
C7 N3 H3 115.8 . . ?
C7 N3 N2 128.4(5) . . ?
O3 C8 C8 114.9(6) . 2_566 ?
O4 C8 O3 126.4(5) . . ?
O4 C8 C8 118.7(6) . 2_566 ?
C4 C3 H3A 120.5 . . ?
C2 C3 H3A 120.5 . . ?
C2 C3 C4 118.9(5) . . ?
C6 N2 N3 116.6(5) . . ?
N1 C5 C6 118.6(5) . . ?
N1 C5 C4 123.1(5) . . ?
C4 C5 C6 118.3(5) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.5(6) . . ?
C2 C1 H1 118.2 . . ?
O1 C6 C5 117.5(5) . . ?
N2 C6 O1 119.6(5) . . ?
N2 C6 C5 122.8(5) . . ?
O2 C7 N3 121.0(6) . . ?
O2 C7 C4 124.0(5) . . ?
N3 C7 C4 115.0(5) . . ?
C3 C4 C5 118.0(6) . . ?
C3 C4 C7 123.1(5) . . ?
C5 C4 C7 118.8(5) . . ?
C3 C2 C1 119.1(5) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
O6 C9 C9 115.1(6) . 2_656 ?
O5 C9 O6 126.2(5) . . ?
O5 C9 C9 118.7(6) . 2_656 ?

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
Tb1 Tb1 O3 C8 -86.2(4) 2_666 . . . ?
Tb1 Tb1 O1 C6 -168.6(5) 2_666 . . . ?
Tb1 Tb1 O5 C9 121.3(4) 2_666 . . . ?
Tb1 Tb1 N1 C5 -28.8(3) 2_666 . . . ?
Tb1 Tb1 N1 C1 166.9(5) 2_666 . . . ?
Tb1 O3 C8 O4 171.9(4) . . . . ?
Tb1 O3 C8 C8 -9.3(7) . . . 2_566 ?
Tb1 O6 C9 O5 -168.0(4) 2_656 . . . ?
Tb1 O6 C9 C9 12.6(7) 2_656 . . 2_656 ?
Tb1 O1 C6 N2 -11.5(7) 2_666 . . . ?
Tb1 O1 C6 N2 155.4(4) . . . . ?
Tb1 O1 C6 C5 167.2(3) 2_666 . . . ?
Tb1 O1 C6 C5 -26.0(6) . . . . ?
Tb1 O5 C9 O6 -167.8(4) . . . . ?
Tb1 O5 C9 C9 11.5(7) . . . 2_656 ?
Tb1 N1 C5 C6 17.6(6) . . . . ?
Tb1 N1 C5 C4 -161.9(4) . . . . ?
Tb1 N1 C1 C2 162.1(4) . . . . ?
Tb1 O4 C8 O3 171.0(4) 2_566 . . . ?
Tb1 O4 C8 C8 -7.7(7) 2_566 . . 2_566 ?
O3 Tb1 O1 Tb1 114.69(18) . . . 2_666 ?
O3 Tb1 O1 C6 -53.9(4) . . . . ?
O3 Tb1 O5 C9 -173.1(3) . . . . ?
O3 Tb1 N1 C5 55.2(3) . . . . ?
O3 Tb1 N1 C1 -109.1(5) . . . . ?
O6 Tb1 O3 C8 59.4(4) 2_656 . . . ?
O6 Tb1 O1 Tb1 -60.2(3) 2_656 . . 2_666 ?
O6 Tb1 O1 C6 131.2(4) 2_656 . . . ?
O6 Tb1 O5 C9 -12.8(3) 2_656 . . . ?
O6 Tb1 N1 C5 -166.8(3) 2_656 . . . ?
O6 Tb1 N1 C1 28.9(5) 2_656 . . . ?
O1 Tb1 O3 C8 -57.2(4) 2_666 . . . ?
O1 Tb1 O3 C8 -116.4(4) . . . . ?
O1 Tb1 O1 Tb1 0.0 2_666 . . 2_666 ?
O1 Tb1 O1 C6 -168.6(5) 2_666 . . . ?
O1 Tb1 O5 C9 155.2(4) . . . . ?
O1 Tb1 O5 C9 87.5(4) 2_666 . . . ?
O1 Tb1 N1 C5 -37.9(4) 2_666 . . . ?
O1 Tb1 N1 C5 -21.3(3) . . . . ?
O1 Tb1 N1 C1 157.8(4) 2_666 . . . ?
O1 Tb1 N1 C1 174.4(5) . . . . ?
O5 Tb1 O3 C8 -149.8(3) . . . . ?
O5 Tb1 O1 Tb1 -82.15(16) . . . 2_666 ?
O5 Tb1 O1 C6 109.2(4) . . . . ?
O5 Tb1 N1 C5 -106.2(3) . . . . ?
O5 Tb1 N1 C1 89.5(5) . . . . ?
O2 C7 C4 C3 3.5(9) . . . . ?
O2 C7 C4 C5 -179.4(5) . . . . ?
O7 Tb1 O3 C8 95.1(4) . . . . ?
O7 Tb1 O1 Tb1 160.22(15) . . . 2_666 ?
O7 Tb1 O1 C6 -8.4(4) . . . . ?
O7 Tb1 O5 C9 -68.9(4) . . . . ?
O7 Tb1 N1 C5 134.8(4) . . . . ?
O7 Tb1 N1 C1 -29.5(5) . . . . ?
N1 Tb1 O3 C8 173.0(4) . . . . ?
N1 Tb1 O1 Tb1 -166.5(2) . . . 2_666 ?
N1 Tb1 O1 C6 24.9(3) . . . . ?
N1 Tb1 O5 C9 -137.5(4) . . . . ?
N1 C5 C6 O1 3.3(7) . . . . ?
N1 C5 C6 N2 -178.1(5) . . . . ?
N1 C5 C4 C3 -5.2(8) . . . . ?
N1 C5 C4 C7 177.6(5) . . . . ?
N1 C1 C2 C3 -1.4(8) . . . . ?
O4 Tb1 O3 C8 9.7(3) 2_566 . . . ?
O4 Tb1 O1 Tb1 58.71(19) 2_566 . . 2_666 ?
O4 Tb1 O1 C6 -109.9(4) 2_566 . . . ?
O4 Tb1 O5 C9 37.1(5) 2_566 . . . ?
O4 Tb1 N1 C5 79.2(4) 2_566 . . . ?
O4 Tb1 N1 C1 -85.1(5) 2_566 . . . ?
N3 N2 C6 O1 179.0(4) . . . . ?
N3 N2 C6 C5 0.4(7) . . . . ?
N3 C7 C4 C3 -176.5(5) . . . . ?
N3 C7 C4 C5 0.7(7) . . . . ?
N2 N3 C7 O2 -178.5(5) . . . . ?
N2 N3 C7 C4 1.4(8) . . . . ?
C5 N1 C1 C2 -1.4(8) . . . . ?
C1 N1 C5 C6 -175.7(5) . . . . ?
C1 N1 C5 C4 4.7(8) . . . . ?
C6 C5 C4 C3 175.3(5) . . . . ?
C6 C5 C4 C7 -2.0(7) . . . . ?
C7 N3 N2 C6 -2.0(8) . . . . ?
C4 C3 C2 C1 0.9(8) . . . . ?
C4 C5 C6 O1 -177.1(4) . . . . ?
C4 C5 C6 N2 1.5(8) . . . . ?
C2 C3 C4 C5 2.1(8) . . . . ?
C2 C3 C4 C7 179.3(5) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 960630'
