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

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_20110715a_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H19 N4 O6 Tb'
_chemical_formula_weight         702.42

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                   10.330(1)
_cell_length_b                   20.786(1)
_cell_length_c                   12.908(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.697(1)
_cell_angle_gamma                90.00
_cell_volume                     2723.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6368
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      27.51

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_absorpt_coefficient_mu    2.650
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6193
_exptl_absorpt_correction_T_max  0.8160
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16458
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         27.64
_reflns_number_total             6262
_reflns_number_gt                5318
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0317P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6262
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0639
_refine_ls_wR_factor_gt          0.0608
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_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 0.8296(3) 0.51565(14) 0.8007(2) 0.0300(6) Uani 1 1 d . . .
C2 C 0.9546(3) 0.53594(13) 0.7637(2) 0.0261(6) Uani 1 1 d . . .
C3 C 1.0530(2) 0.56689(13) 0.6281(2) 0.0251(5) Uani 1 1 d . . .
C4 C 1.0401(3) 0.58452(13) 0.5151(2) 0.0278(6) Uani 1 1 d . . .
C5 C 0.9177(3) 0.58488(16) 0.4507(2) 0.0400(7) Uani 1 1 d . . .
H5 H 0.8439 0.5737 0.4785 0.048 Uiso 1 1 calc R . .
C6 C 0.9026(3) 0.60154(17) 0.3459(2) 0.0470(8) Uani 1 1 d . . .
H6 H 0.8194 0.6007 0.3034 0.056 Uiso 1 1 calc R . .
C7 C 1.0094(4) 0.61928(18) 0.3039(3) 0.0506(9) Uani 1 1 d . . .
H7 H 0.9989 0.6327 0.2341 0.061 Uiso 1 1 calc R . .
C8 C 1.1317(4) 0.6170(2) 0.3660(3) 0.0594(11) Uani 1 1 d . . .
H8 H 1.2051 0.6275 0.3372 0.071 Uiso 1 1 calc R . .
C9 C 1.1484(3) 0.59940(17) 0.4713(2) 0.0435(8) Uani 1 1 d . . .
H9 H 1.2325 0.5976 0.5123 0.052 Uiso 1 1 calc R . .
C10 C 1.1844(2) 0.55081(13) 0.7881(2) 0.0244(5) Uani 1 1 d . . .
C11 C 1.3225(3) 0.54729(14) 0.8538(2) 0.0272(6) Uani 1 1 d . . .
C12 C 1.0756(3) 0.53445(13) 0.8315(2) 0.0286(6) Uani 1 1 d . . .
H12 H 1.0833 0.5231 0.9021 0.034 Uiso 1 1 calc R . .
C13 C 0.6455(3) 0.60387(14) 1.0416(2) 0.0304(6) Uani 1 1 d . . .
C14 C 0.7251(3) 0.66386(14) 1.0702(2) 0.0347(7) Uani 1 1 d . . .
C15 C 0.8079(4) 0.6865(2) 1.0056(3) 0.0637(11) Uani 1 1 d . . .
H15 H 0.8180 0.6637 0.9456 0.076 Uiso 1 1 calc R . .
C16 C 0.8756(5) 0.7435(3) 1.0314(5) 0.0973(18) Uani 1 1 d . . .
H16 H 0.9293 0.7597 0.9872 0.117 Uiso 1 1 calc R . .
C17 C 0.8646(6) 0.7757(2) 1.1198(5) 0.0984(19) Uani 1 1 d . . .
H17 H 0.9137 0.8130 1.1370 0.118 Uiso 1 1 calc R . .
C18 C 0.7831(5) 0.75492(19) 1.1849(4) 0.0732(13) Uani 1 1 d . . .
H18 H 0.7748 0.7781 1.2448 0.088 Uiso 1 1 calc R . .
C19 C 0.7128(3) 0.69823(16) 1.1595(3) 0.0460(8) Uani 1 1 d . . .
H19 H 0.6570 0.6833 1.2030 0.055 Uiso 1 1 calc R . .
C20 C 0.4528(4) 0.4587(2) 0.6150(3) 0.0594(10) Uani 1 1 d . . .
H20 H 0.4359 0.5020 0.6243 0.071 Uiso 1 1 calc R . .
C21 C 0.4053(4) 0.4306(3) 0.5161(3) 0.0796(16) Uani 1 1 d . . .
H21 H 0.3607 0.4553 0.4608 0.095 Uiso 1 1 calc R . .
C22 C 0.4252(5) 0.3683(4) 0.5029(4) 0.095(2) Uani 1 1 d . . .
H22 H 0.3942 0.3493 0.4378 0.114 Uiso 1 1 calc R . .
C23 C 0.4921(4) 0.3310(2) 0.5859(4) 0.0744(14) Uani 1 1 d . . .
C24 C 0.5126(6) 0.2643(3) 0.5791(6) 0.119(3) Uani 1 1 d . . .
H24 H 0.4814 0.2431 0.5159 0.142 Uiso 1 1 calc R . .
C25 C 0.5762(6) 0.2307(3) 0.6618(6) 0.114(2) Uani 1 1 d . . .
H25 H 0.5833 0.1862 0.6563 0.137 Uiso 1 1 calc R . .
C26 C 0.6329(5) 0.2617(2) 0.7580(5) 0.0779(14) Uani 1 1 d . . .
C27 C 0.7086(6) 0.2301(2) 0.8441(6) 0.101(2) Uani 1 1 d . . .
H27 H 0.7207 0.1858 0.8412 0.121 Uiso 1 1 calc R . .
C28 C 0.7639(6) 0.2625(2) 0.9306(5) 0.0927(17) Uani 1 1 d . . .
H28 H 0.8139 0.2411 0.9876 0.111 Uiso 1 1 calc R . .
C29 C 0.7451(4) 0.3294(2) 0.9342(4) 0.0695(12) Uani 1 1 d . . .
H29 H 0.7858 0.3519 0.9936 0.083 Uiso 1 1 calc R . .
C30 C 0.5407(3) 0.36308(19) 0.6823(3) 0.0499(9) Uani 1 1 d . . .
C31 C 0.6159(3) 0.32804(18) 0.7682(3) 0.0527(9) Uani 1 1 d . . .
N1 N 0.9419(2) 0.55306(11) 0.66236(17) 0.0272(5) Uani 1 1 d . . .
N2 N 1.1747(2) 0.56645(11) 0.68671(17) 0.0257(5) Uani 1 1 d . . .
N3 N 0.5201(3) 0.42635(14) 0.6951(2) 0.0425(7) Uani 1 1 d . . .
N4 N 0.6719(3) 0.36152(14) 0.8563(2) 0.0463(7) Uani 1 1 d . . .
O1 O 0.8416(2) 0.48338(10) 0.88405(17) 0.0404(5) Uani 1 1 d . . .
O2 O 0.71915(19) 0.53100(11) 0.74824(16) 0.0404(5) Uani 1 1 d . . .
O3 O 1.3315(2) 0.54998(11) 0.95125(15) 0.0385(5) Uani 1 1 d . . .
O4 O 1.41642(19) 0.54060(11) 0.80608(16) 0.0379(5) Uani 1 1 d . . .
O5 O 0.6557(2) 0.57662(10) 0.95687(17) 0.0442(5) Uani 1 1 d . . .
O6 O 0.5743(2) 0.58527(10) 1.10397(17) 0.0406(5) Uani 1 1 d . . .
Tb1 Tb 0.603937(11) 0.479174(6) 0.874412(9) 0.02493(5) 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 O1 1.254(3) . ?
C1 O2 1.255(3) . ?
C1 C2 1.518(4) . ?
C1 Tb1 2.781(3) . ?
C2 N1 1.338(3) . ?
C2 C12 1.387(4) . ?
C3 N1 1.336(3) . ?
C3 N2 1.341(3) . ?
C3 C4 1.485(4) . ?
C4 C5 1.378(4) . ?
C4 C9 1.380(4) . ?
C5 C6 1.377(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.367(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.366(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.387(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 N2 1.334(3) . ?
C10 C12 1.389(3) . ?
C10 C11 1.520(3) . ?
C11 O3 1.246(3) . ?
C11 O4 1.249(3) . ?
C12 H12 0.9300 . ?
C13 O6 1.249(3) . ?
C13 O5 1.253(3) . ?
C13 C14 1.501(4) . ?
C14 C19 1.381(4) . ?
C14 C15 1.384(4) . ?
C15 C16 1.384(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.346(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.365(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.391(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 N3 1.318(5) . ?
C20 C21 1.406(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.326(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.397(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.408(8) . ?
C23 C30 1.418(5) . ?
C24 C25 1.342(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.425(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.398(7) . ?
C26 C31 1.400(6) . ?
C27 C28 1.338(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.404(6) . ?
C28 H28 0.9300 . ?
C29 N4 1.322(5) . ?
C29 H29 0.9300 . ?
C30 N3 1.347(4) . ?
C30 C31 1.430(5) . ?
C31 N4 1.366(4) . ?
N3 Tb1 2.563(3) . ?
N4 Tb1 2.567(3) . ?
O1 Tb1 2.437(2) . ?
O2 Tb1 2.439(2) . ?
O3 Tb1 2.3063(19) 3_767 ?
O4 Tb1 2.351(2) 1_655 ?
O5 Tb1 2.304(2) . ?
O6 Tb1 2.3351(19) 3_667 ?
Tb1 O3 2.3063(19) 3_767 ?
Tb1 O6 2.3351(19) 3_667 ?
Tb1 O4 2.351(2) 1_455 ?

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
O1 C1 O2 122.3(3) . . ?
O1 C1 C2 117.7(2) . . ?
O2 C1 C2 120.0(3) . . ?
O1 C1 Tb1 61.11(14) . . ?
O2 C1 Tb1 61.22(14) . . ?
C2 C1 Tb1 178.4(2) . . ?
N1 C2 C12 122.5(2) . . ?
N1 C2 C1 116.6(2) . . ?
C12 C2 C1 120.9(2) . . ?
N1 C3 N2 125.8(2) . . ?
N1 C3 C4 116.9(2) . . ?
N2 C3 C4 117.4(2) . . ?
C5 C4 C9 118.3(3) . . ?
C5 C4 C3 120.0(2) . . ?
C9 C4 C3 121.7(2) . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C6 119.0(3) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C9 121.1(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C8 119.9(3) . . ?
C4 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
N2 C10 C12 122.5(2) . . ?
N2 C10 C11 116.8(2) . . ?
C12 C10 C11 120.6(2) . . ?
O3 C11 O4 125.7(2) . . ?
O3 C11 C10 116.6(2) . . ?
O4 C11 C10 117.7(2) . . ?
C2 C12 C10 116.2(2) . . ?
C2 C12 H12 121.9 . . ?
C10 C12 H12 121.9 . . ?
O6 C13 O5 125.3(3) . . ?
O6 C13 C14 117.3(3) . . ?
O5 C13 C14 117.4(3) . . ?
C19 C14 C15 119.3(3) . . ?
C19 C14 C13 120.3(3) . . ?
C15 C14 C13 120.4(3) . . ?
C14 C15 C16 119.2(4) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 121.5(4) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C19 118.6(4) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C14 C19 C18 120.7(4) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
N3 C20 C21 123.0(5) . . ?
N3 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C22 C21 C20 119.0(5) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 120.6(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C24 123.9(5) . . ?
C22 C23 C30 117.1(5) . . ?
C24 C23 C30 119.0(5) . . ?
C25 C24 C23 121.3(5) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 121.3(6) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C31 116.7(5) . . ?
C27 C26 C25 124.0(5) . . ?
C31 C26 C25 119.3(5) . . ?
C28 C27 C26 121.0(5) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 119.1(5) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
N4 C29 C28 122.5(5) . . ?
N4 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
N3 C30 C23 121.9(4) . . ?
N3 C30 C31 118.5(3) . . ?
C23 C30 C31 119.6(4) . . ?
N4 C31 C26 122.6(4) . . ?
N4 C31 C30 118.1(3) . . ?
C26 C31 C30 119.2(4) . . ?
C3 N1 C2 116.5(2) . . ?
C10 N2 C3 116.6(2) . . ?
C20 N3 C30 118.3(3) . . ?
C20 N3 Tb1 122.1(3) . . ?
C30 N3 Tb1 119.6(2) . . ?
C29 N4 C31 118.0(3) . . ?
C29 N4 Tb1 122.7(3) . . ?
C31 N4 Tb1 118.7(2) . . ?
C1 O1 Tb1 92.11(16) . . ?
C1 O2 Tb1 91.98(17) . . ?
C11 O3 Tb1 158.1(2) . 3_767 ?
C11 O4 Tb1 122.46(17) . 1_655 ?
C13 O5 Tb1 138.63(19) . . ?
C13 O6 Tb1 145.8(2) . 3_667 ?
O5 Tb1 O3 77.29(8) . 3_767 ?
O5 Tb1 O6 124.72(8) . 3_667 ?
O3 Tb1 O6 79.88(7) 3_767 3_667 ?
O5 Tb1 O4 78.48(8) . 1_455 ?
O3 Tb1 O4 125.29(7) 3_767 1_455 ?
O6 Tb1 O4 75.13(7) 3_667 1_455 ?
O5 Tb1 O1 78.44(8) . . ?
O3 Tb1 O1 81.58(7) 3_767 . ?
O6 Tb1 O1 145.47(7) 3_667 . ?
O4 Tb1 O1 138.76(7) 1_455 . ?
O5 Tb1 O2 79.63(8) . . ?
O3 Tb1 O2 132.77(7) 3_767 . ?
O6 Tb1 O2 145.74(7) 3_667 . ?
O4 Tb1 O2 88.84(7) 1_455 . ?
O1 Tb1 O2 53.58(7) . . ?
O5 Tb1 N3 143.53(9) . . ?
O3 Tb1 N3 139.18(9) 3_767 . ?
O6 Tb1 N3 73.77(8) 3_667 . ?
O4 Tb1 N3 77.12(8) 1_455 . ?
O1 Tb1 N3 103.28(8) . . ?
O2 Tb1 N3 73.21(8) . . ?
O5 Tb1 N4 146.68(9) . . ?
O3 Tb1 N4 78.71(9) 3_767 . ?
O6 Tb1 N4 72.51(8) 3_667 . ?
O4 Tb1 N4 134.71(9) 1_455 . ?
O1 Tb1 N4 75.45(8) . . ?
O2 Tb1 N4 100.62(8) . . ?
N3 Tb1 N4 64.01(9) . . ?
O5 Tb1 C1 77.35(8) . . ?
O3 Tb1 C1 107.24(8) 3_767 . ?
O6 Tb1 C1 157.92(8) 3_667 . ?
O4 Tb1 C1 114.09(8) 1_455 . ?
O1 Tb1 C1 26.78(7) . . ?
O2 Tb1 C1 26.81(7) . . ?
N3 Tb1 C1 88.40(8) . . ?
N4 Tb1 C1 88.15(9) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.64
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.135
_database_code_depnum_ccdc_archive 'CCDC 987068'
#######################################################################
#
#                 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_110108a_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H15 Eu N4 O6.50'
_chemical_formula_weight         627.37

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'
Eu Eu -0.1578 3.6682 '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                   8.942(1)
_cell_length_b                   10.033(1)
_cell_length_c                   12.792(1)
_cell_angle_alpha                79.834(1)
_cell_angle_beta                 79.463(1)
_cell_angle_gamma                86.005(1)
_cell_volume                     1109.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3713
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      27.57

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616
_exptl_absorpt_coefficient_mu    2.881
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6885
_exptl_absorpt_correction_T_max  0.7615
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6810
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         27.60
_reflns_number_total             4920
_reflns_number_gt                4502
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0393P)²+0.6753P] 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         4920
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0764
_refine_ls_wR_factor_gt          0.0711
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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
C1 C 0.7113(4) 0.9906(4) 0.1228(3) 0.0201(7) Uani 1 1 d . . .
C2 C 0.5498(4) 0.9900(4) 0.1807(3) 0.0216(7) Uani 1 1 d . . .
C3 C 0.4321(4) 1.0512(4) 0.1265(3) 0.0238(8) Uani 1 1 d . . .
H3A H 0.4526 1.0978 0.0562 0.029 Uiso 1 1 calc R . .
C4 C 0.2868(4) 1.0389(4) 0.1821(3) 0.0230(8) Uani 1 1 d . . .
C5 C 0.1560(4) 1.0877(4) 0.1227(3) 0.0222(8) Uani 1 1 d . . .
C6 C 0.3742(4) 0.9437(4) 0.3352(3) 0.0232(8) Uani 1 1 d . . .
C7 C 0.3431(4) 0.8982(4) 0.4538(3) 0.0273(8) Uani 1 1 d . . .
C8 C 0.2036(5) 0.9217(5) 0.5132(4) 0.0419(11) Uani 1 1 d . . .
H8A H 0.1274 0.9702 0.4802 0.050 Uiso 1 1 calc R . .
C9 C 0.1762(7) 0.8725(7) 0.6239(4) 0.0583(16) Uani 1 1 d . . .
H9A H 0.0803 0.8876 0.6636 0.070 Uiso 1 1 calc R . .
C10 C 0.2840(7) 0.8042(6) 0.6747(4) 0.0521(14) Uani 1 1 d . . .
H10A H 0.2624 0.7713 0.7483 0.063 Uiso 1 1 calc R . .
C11 C 0.4270(7) 0.7833(5) 0.6168(4) 0.0514(14) Uani 1 1 d . . .
H11A H 0.5027 0.7376 0.6519 0.062 Uiso 1 1 calc R . .
C12 C 0.4591(6) 0.8298(5) 0.5064(4) 0.0385(10) Uani 1 1 d . . .
H12A H 0.5559 0.8161 0.4676 0.046 Uiso 1 1 calc R . .
C13 C 0.8921(5) 0.7532(5) 0.3269(4) 0.0382(11) Uani 1 1 d . . .
H13A H 0.8048 0.7900 0.3012 0.046 Uiso 1 1 calc R . .
C14 C 0.8860(6) 0.7228(6) 0.4387(4) 0.0453(12) Uani 1 1 d . . .
H14A H 0.7966 0.7406 0.4849 0.054 Uiso 1 1 calc R . .
C15 C 1.0083(6) 0.6681(5) 0.4792(4) 0.0421(11) Uani 1 1 d . . .
H15A H 1.0047 0.6481 0.5534 0.051 Uiso 1 1 calc R . .
C16 C 1.1443(5) 0.6408(4) 0.4071(4) 0.0322(9) Uani 1 1 d . . .
C17 C 1.2761(6) 0.5844(5) 0.4443(4) 0.0445(12) Uani 1 1 d . . .
H17A H 1.2750 0.5602 0.5180 0.053 Uiso 1 1 calc R . .
C18 C 1.4077(6) 0.5644(5) 0.3729(4) 0.0440(12) Uani 1 1 d . . .
H18A H 1.4948 0.5273 0.3988 0.053 Uiso 1 1 calc R . .
C19 C 1.4113(5) 0.6002(5) 0.2595(4) 0.0360(10) Uani 1 1 d . . .
C20 C 1.5411(5) 0.5862(5) 0.1832(4) 0.0431(12) Uani 1 1 d . . .
H20A H 1.6323 0.5542 0.2054 0.052 Uiso 1 1 calc R . .
C21 C 1.5356(5) 0.6187(5) 0.0767(4) 0.0402(11) Uani 1 1 d . . .
H21A H 1.6224 0.6084 0.0258 0.048 Uiso 1 1 calc R . .
C22 C 1.3994(5) 0.6677(5) 0.0440(4) 0.0340(9) Uani 1 1 d . . .
H22A H 1.3968 0.6874 -0.0294 0.041 Uiso 1 1 calc R . .
C23 C 1.1419(5) 0.6760(4) 0.2956(3) 0.0270(8) Uani 1 1 d . . .
C24 C 1.2756(4) 0.6557(4) 0.2207(3) 0.0279(8) Uani 1 1 d . . .
C25 C 1.0646(4) 0.5127(4) -0.0499(3) 0.0224(8) Uani 1 1 d . . .
Eu2 Eu 1.028262(19) 0.792508(18) 0.046594(14) 0.01898(7) Uani 1 1 d . . .
N1 N 0.5211(4) 0.9335(3) 0.2842(3) 0.0236(7) Uani 1 1 d . . .
N2 N 0.2551(4) 0.9879(3) 0.2871(3) 0.0259(7) Uani 1 1 d . . .
N3 N 1.0142(4) 0.7328(3) 0.2563(3) 0.0283(7) Uani 1 1 d . . .
N4 N 1.2713(4) 0.6880(3) 0.1138(3) 0.0274(7) Uani 1 1 d . . .
O1 O 0.7814(3) 0.8775(3) 0.1221(2) 0.0276(6) Uani 1 1 d . . .
O2 O 0.7607(3) 1.1036(3) 0.0784(2) 0.0278(6) Uani 1 1 d . . .
O3 O 0.1380(3) 1.2113(3) 0.0905(3) 0.0367(7) Uani 1 1 d . . .
O4 O 0.0738(3) 1.0014(3) 0.1018(2) 0.0307(6) Uani 1 1 d . . .
O5 O 1.1315(3) 0.6217(3) -0.0655(2) 0.0274(6) Uani 1 1 d . . .
O6 O 1.0908(3) 0.4208(3) -0.1071(2) 0.0282(6) Uani 1 1 d . . .
O7 O 0.864(2) 0.6310(14) 0.7409(10) 0.138(6) Uani 0.50 1 d P . .


_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 O2 1.247(4) . ?
C1 O1 1.258(4) . ?
C1 C2 1.498(5) . ?
C2 N1 1.331(5) . ?
C2 C3 1.411(5) . ?
C3 C4 1.365(5) . ?
C3 H3A 0.9300 . ?
C4 N2 1.336(5) . ?
C4 C5 1.517(5) . ?
C5 O3 1.245(5) . ?
C5 O4 1.266(4) . ?
C5 Eu2 2.993(4) 2_675 ?
C6 N2 1.336(5) . ?
C6 N1 1.361(5) . ?
C6 C7 1.486(5) . ?
C7 C8 1.366(6) . ?
C7 C12 1.411(6) . ?
C8 C9 1.397(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.342(8) . ?
C9 H9A 0.9300 . ?
C10 C11 1.378(8) . ?
C10 H10A 0.9300 . ?
C11 C12 1.390(7) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 N3 1.312(5) . ?
C13 C14 1.401(6) . ?
C13 H13A 0.9300 . ?
C14 C15 1.337(7) . ?
C14 H14A 0.9300 . ?
C15 C16 1.427(7) . ?
C15 H15A 0.9300 . ?
C16 C17 1.398(6) . ?
C16 C23 1.411(6) . ?
C17 C18 1.377(7) . ?
C17 H17A 0.9300 . ?
C18 C19 1.426(7) . ?
C18 H18A 0.9300 . ?
C19 C20 1.390(7) . ?
C19 C24 1.434(5) . ?
C20 C21 1.352(7) . ?
C20 H20A 0.9300 . ?
C21 C22 1.389(6) . ?
C21 H21A 0.9300 . ?
C22 N4 1.344(5) . ?
C22 H22A 0.9300 . ?
C23 N3 1.379(5) . ?
C23 C24 1.416(6) . ?
C24 N4 1.356(5) . ?
C25 O5 1.250(5) . ?
C25 O6 1.259(5) . ?
C25 C25 1.555(7) 2_765 ?
C25 Eu2 3.220(4) 2_765 ?
C25 Eu2 3.234(4) . ?
Eu2 O6 2.397(3) 2_765 ?
Eu2 O1 2.405(3) . ?
Eu2 O2 2.405(3) 2_775 ?
Eu2 O4 2.409(3) 1_655 ?
Eu2 O5 2.451(3) . ?
Eu2 O3 2.504(3) 2_675 ?
Eu2 N4 2.571(3) . ?
Eu2 N3 2.625(3) . ?
Eu2 O4 2.774(3) 2_675 ?
Eu2 C5 2.993(4) 2_675 ?
Eu2 C25 3.220(4) 2_765 ?
O2 Eu2 2.405(3) 2_775 ?
O3 Eu2 2.504(3) 2_675 ?
O4 Eu2 2.409(3) 1_455 ?
O4 Eu2 2.774(3) 2_675 ?
O6 Eu2 2.397(3) 2_765 ?

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
O2 C1 O1 127.0(3) . . ?
O2 C1 C2 116.1(3) . . ?
O1 C1 C2 116.9(3) . . ?
N1 C2 C3 121.2(3) . . ?
N1 C2 C1 118.5(3) . . ?
C3 C2 C1 120.2(3) . . ?
C4 C3 C2 116.9(4) . . ?
C4 C3 H3A 121.5 . . ?
C2 C3 H3A 121.5 . . ?
N2 C4 C3 122.7(3) . . ?
N2 C4 C5 118.6(3) . . ?
C3 C4 C5 118.6(3) . . ?
O3 C5 O4 121.8(3) . . ?
O3 C5 C4 118.8(3) . . ?
O4 C5 C4 119.2(4) . . ?
O3 C5 Eu2 55.36(19) . 2_675 ?
O4 C5 Eu2 67.8(2) . 2_675 ?
C4 C5 Eu2 163.5(3) . 2_675 ?
N2 C6 N1 125.5(4) . . ?
N2 C6 C7 117.3(3) . . ?
N1 C6 C7 117.2(3) . . ?
C8 C7 C12 119.2(4) . . ?
C8 C7 C6 121.0(4) . . ?
C12 C7 C6 119.8(4) . . ?
C7 C8 C9 119.5(5) . . ?
C7 C8 H8A 120.2 . . ?
C9 C8 H8A 120.2 . . ?
C10 C9 C8 122.0(5) . . ?
C10 C9 H9A 119.0 . . ?
C8 C9 H9A 119.0 . . ?
C9 C10 C11 119.4(5) . . ?
C9 C10 H10A 120.3 . . ?
C11 C10 H10A 120.3 . . ?
C10 C11 C12 120.5(5) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C11 C12 C7 119.3(5) . . ?
C11 C12 H12A 120.4 . . ?
C7 C12 H12A 120.4 . . ?
N3 C13 C14 123.7(4) . . ?
N3 C13 H13A 118.2 . . ?
C14 C13 H13A 118.2 . . ?
C15 C14 C13 120.2(5) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C16 119.2(4) . . ?
C14 C15 H15A 120.4 . . ?
C16 C15 H15A 120.4 . . ?
C17 C16 C23 120.8(4) . . ?
C17 C16 C15 121.9(4) . . ?
C23 C16 C15 117.2(4) . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C17 C18 C19 120.4(4) . . ?
C17 C18 H18A 119.8 . . ?
C19 C18 H18A 119.8 . . ?
C20 C19 C18 123.4(4) . . ?
C20 C19 C24 117.4(4) . . ?
C18 C19 C24 119.2(4) . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C20 C21 C22 119.5(4) . . ?
C20 C21 H21A 120.2 . . ?
C22 C21 H21A 120.2 . . ?
N4 C22 C21 123.0(4) . . ?
N4 C22 H22A 118.5 . . ?
C21 C22 H22A 118.5 . . ?
N3 C23 C16 122.2(4) . . ?
N3 C23 C24 118.3(4) . . ?
C16 C23 C24 119.5(4) . . ?
N4 C24 C23 118.9(3) . . ?
N4 C24 C19 121.7(4) . . ?
C23 C24 C19 119.4(4) . . ?
O5 C25 O6 126.7(3) . . ?
O5 C25 C25 117.2(4) . 2_765 ?
O6 C25 C25 116.2(4) . 2_765 ?
O5 C25 Eu2 165.3(3) . 2_765 ?
O6 C25 Eu2 40.03(18) . 2_765 ?
C25 C25 Eu2 76.6(3) 2_765 2_765 ?
O5 C25 Eu2 41.98(18) . . ?
O6 C25 Eu2 167.0(3) . . ?
C25 C25 Eu2 75.6(3) 2_765 . ?
Eu2 C25 Eu2 152.12(12) 2_765 . ?
O6 Eu2 O1 82.13(9) 2_765 . ?
O6 Eu2 O2 141.48(9) 2_765 2_775 ?
O1 Eu2 O2 133.12(9) . 2_775 ?
O6 Eu2 O4 143.63(10) 2_765 1_655 ?
O1 Eu2 O4 74.74(9) . 1_655 ?
O2 Eu2 O4 71.99(10) 2_775 1_655 ?
O6 Eu2 O5 67.14(9) 2_765 . ?
O1 Eu2 O5 137.32(9) . . ?
O2 Eu2 O5 74.80(9) 2_775 . ?
O4 Eu2 O5 145.63(9) 1_655 . ?
O6 Eu2 O3 77.29(10) 2_765 2_675 ?
O1 Eu2 O3 74.14(10) . 2_675 ?
O2 Eu2 O3 96.06(10) 2_775 2_675 ?
O4 Eu2 O3 121.12(10) 1_655 2_675 ?
O5 Eu2 O3 70.81(10) . 2_675 ?
O6 Eu2 N4 89.80(10) 2_765 . ?
O1 Eu2 N4 137.85(10) . . ?
O2 Eu2 N4 73.39(10) 2_775 . ?
O4 Eu2 N4 88.96(10) 1_655 . ?
O5 Eu2 N4 73.17(10) . . ?
O3 Eu2 N4 143.97(11) 2_675 . ?
O6 Eu2 N3 72.24(10) 2_765 . ?
O1 Eu2 N3 74.93(10) . . ?
O2 Eu2 N3 124.92(10) 2_775 . ?
O4 Eu2 N3 74.84(10) 1_655 . ?
O5 Eu2 N3 119.16(10) . . ?
O3 Eu2 N3 138.89(11) 2_675 . ?
N4 Eu2 N3 63.25(11) . . ?
O6 Eu2 O4 123.80(9) 2_765 2_675 ?
O1 Eu2 O4 70.35(9) . 2_675 ?
O2 Eu2 O4 69.35(9) 2_775 2_675 ?
O4 Eu2 O4 74.00(10) 1_655 2_675 ?
O5 Eu2 O4 102.31(9) . 2_675 ?
O3 Eu2 O4 48.79(9) 2_675 2_675 ?
N4 Eu2 O4 142.21(9) . 2_675 ?
N3 Eu2 O4 138.10(9) . 2_675 ?
O6 Eu2 C5 99.36(10) 2_765 2_675 ?
O1 Eu2 C5 67.55(10) . 2_675 ?
O2 Eu2 C5 84.88(10) 2_775 2_675 ?
O4 Eu2 C5 97.27(10) 1_655 2_675 ?
O5 Eu2 C5 88.30(10) . 2_675 ?
O3 Eu2 C5 24.13(10) 2_675 2_675 ?
N4 Eu2 C5 154.35(10) . 2_675 ?
N3 Eu2 C5 142.38(10) . 2_675 ?
O4 Eu2 C5 24.99(9) 2_675 2_675 ?
O6 Eu2 C25 19.76(9) 2_765 2_765 ?
O1 Eu2 C25 97.40(9) . 2_765 ?
O2 Eu2 C25 122.49(9) 2_775 2_765 ?
O4 Eu2 C25 162.69(10) 1_655 2_765 ?
O5 Eu2 C25 47.71(9) . 2_765 ?
O3 Eu2 C25 69.69(10) 2_675 2_765 ?
N4 Eu2 C25 86.85(10) . 2_765 ?
N3 Eu2 C25 88.30(10) . 2_765 ?
O4 Eu2 C25 118.46(9) 2_675 2_765 ?
C5 Eu2 C25 93.73(10) 2_675 2_765 ?
O6 Eu2 C25 47.51(9) 2_765 . ?
O1 Eu2 C25 120.64(9) . . ?
O2 Eu2 C25 94.72(9) 2_775 . ?
O4 Eu2 C25 164.61(9) 1_655 . ?
O5 Eu2 C25 19.94(9) . . ?
O3 Eu2 C25 66.83(9) 2_675 . ?
N4 Eu2 C25 79.58(10) . . ?
N3 Eu2 C25 108.34(10) . . ?
O4 Eu2 C25 109.18(9) 2_675 . ?
C5 Eu2 C25 89.01(10) 2_675 . ?
C25 Eu2 C25 27.88(12) 2_765 . ?
C2 N1 C6 116.3(3) . . ?
C6 N2 C4 116.3(3) . . ?
C13 N3 C23 117.5(4) . . ?
C13 N3 Eu2 124.0(3) . . ?
C23 N3 Eu2 118.5(3) . . ?
C22 N4 C24 117.9(3) . . ?
C22 N4 Eu2 121.0(3) . . ?
C24 N4 Eu2 121.0(2) . . ?
C1 O1 Eu2 137.4(2) . . ?
C1 O2 Eu2 141.7(2) . 2_775 ?
C5 O3 Eu2 100.5(2) . 2_675 ?
C5 O4 Eu2 154.6(3) . 1_455 ?
C5 O4 Eu2 87.2(2) . 2_675 ?
Eu2 O4 Eu2 106.00(10) 1_455 2_675 ?
C25 O5 Eu2 118.1(2) . . ?
C25 O6 Eu2 120.2(2) . 2_765 ?

_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_theta_full        27.60
_diffrn_measured_fraction_theta_full 0.956
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.125
_database_code_depnum_ccdc_archive 'CCDC 987069'
#######################################################################
#
#                 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_110416c_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H24 N6 O7 Tb'
_chemical_formula_weight         799.52

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   7.6260(10)
_cell_length_b                   13.1170(10)
_cell_length_c                   16.1030(10)
_cell_angle_alpha                99.9720(10)
_cell_angle_beta                 99.6900(10)
_cell_angle_gamma                98.6670(10)
_cell_volume                     1536.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4432
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      26.87

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             794
_exptl_absorpt_coefficient_mu    2.364
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6008
_exptl_absorpt_correction_T_max  0.7332
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9481
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         27.58
_reflns_number_total             6824
_reflns_number_gt                6230
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0513P)²+0.3627P] 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         6824
_refine_ls_number_parameters     449
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0924
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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 0.3001(6) 0.2711(4) -0.1273(3) 0.0354(10) Uani 1 1 d . . .
H1 H 0.3066 0.2022 -0.1508 0.043 Uiso 1 1 calc R . .
C2 C 0.3207(7) 0.3498(4) -0.1780(3) 0.0451(12) Uani 1 1 d . . .
H2 H 0.3418 0.3326 -0.2335 0.054 Uiso 1 1 calc R . .
C3 C 0.3089(7) 0.4500(4) -0.1437(3) 0.0432(11) Uani 1 1 d . . .
H3 H 0.3224 0.5021 -0.1759 0.052 Uiso 1 1 calc R . .
C4 C 0.2765(6) 0.4752(3) -0.0605(3) 0.0381(10) Uani 1 1 d . . .
C5 C 0.2655(7) 0.5804(4) -0.0210(4) 0.0501(13) Uani 1 1 d . . .
H5 H 0.2797 0.6346 -0.0511 0.060 Uiso 1 1 calc R . .
C6 C 0.2347(7) 0.6004(4) 0.0597(4) 0.0510(13) Uani 1 1 d . . .
H6 H 0.2251 0.6684 0.0841 0.061 Uiso 1 1 calc R . .
C7 C 0.2163(6) 0.5200(3) 0.1088(3) 0.0376(10) Uani 1 1 d . . .
C8 C 0.1853(7) 0.5380(4) 0.1938(4) 0.0522(14) Uani 1 1 d . . .
H8 H 0.1777 0.6053 0.2210 0.063 Uiso 1 1 calc R . .
C9 C 0.1671(8) 0.4591(4) 0.2347(3) 0.0468(12) Uani 1 1 d . . .
H9 H 0.1457 0.4705 0.2905 0.056 Uiso 1 1 calc R . .
C10 C 0.1804(6) 0.3573(4) 0.1933(3) 0.0366(10) Uani 1 1 d . . .
H10 H 0.1677 0.3029 0.2232 0.044 Uiso 1 1 calc R . .
C11 C 0.2267(5) 0.4167(3) 0.0724(3) 0.0289(9) Uani 1 1 d . . .
C12 C 0.2600(5) 0.3938(3) -0.0147(3) 0.0280(8) Uani 1 1 d . . .
C13 C 0.6573(5) 0.2322(3) 0.1787(3) 0.0291(9) Uani 1 1 d . . .
C14 C 0.6701(6) 0.2401(4) 0.2755(3) 0.0320(9) Uani 1 1 d . . .
C15 C 0.5219(7) 0.2012(4) 0.3044(3) 0.0459(12) Uani 1 1 d . . .
H15 H 0.4138 0.1691 0.2666 0.055 Uiso 1 1 calc R . .
C16 C 0.5380(7) 0.2112(5) 0.3939(3) 0.0584(15) Uani 1 1 d . . .
H16 H 0.4407 0.1826 0.4157 0.070 Uiso 1 1 calc R . .
C17 C 0.8299(6) 0.2960(4) 0.4122(3) 0.0374(10) Uani 1 1 d . . .
C18 C 1.0004(7) 0.3459(4) 0.4740(3) 0.0396(10) Uani 1 1 d . . .
C19 C 1.1655(8) 0.3510(5) 0.4480(4) 0.0560(14) Uani 1 1 d . . .
H19 H 1.1695 0.3237 0.3912 0.067 Uiso 1 1 calc R . .
C20 C 1.3241(8) 0.3967(6) 0.5065(5) 0.076(2) Uani 1 1 d . . .
H20 H 1.4353 0.4002 0.4896 0.091 Uiso 1 1 calc R . .
C21 C 1.3145(9) 0.4382(5) 0.5926(4) 0.0680(18) Uani 1 1 d . . .
H21 H 1.4204 0.4661 0.6333 0.082 Uiso 1 1 calc R . .
C22 C 1.1551(9) 0.4373(6) 0.6156(4) 0.0694(18) Uani 1 1 d . . .
H22 H 1.1496 0.4690 0.6712 0.083 Uiso 1 1 calc R . .
C23 C 0.9990(8) 0.3900(5) 0.5579(3) 0.0583(15) Uani 1 1 d . . .
H23 H 0.8889 0.3876 0.5758 0.070 Uiso 1 1 calc R . .
C24 C -0.0117(5) 0.0322(3) 0.1548(2) 0.0247(8) Uani 1 1 d . . .
C25 C -0.0689(6) 0.0280(3) 0.2393(2) 0.0271(8) Uani 1 1 d . . .
C26 C 0.0484(7) 0.0727(4) 0.3157(3) 0.0426(11) Uani 1 1 d . . .
H26 H 0.1615 0.1122 0.3175 0.051 Uiso 1 1 calc R . .
C27 C -0.0105(8) 0.0558(5) 0.3908(3) 0.0535(14) Uani 1 1 d . . .
H27 H 0.0700 0.0793 0.4433 0.064 Uiso 1 1 calc R . .
C28 C -0.2822(6) -0.0292(4) 0.3133(3) 0.0331(9) Uani 1 1 d . . .
C29 C -0.4701(6) -0.0790(4) 0.3114(3) 0.0386(10) Uani 1 1 d . . .
C30 C -0.5259(8) -0.0960(5) 0.3876(4) 0.0600(16) Uani 1 1 d . . .
H30 H -0.4431 -0.0776 0.4397 0.072 Uiso 1 1 calc R . .
C31 C -0.7027(9) -0.1399(6) 0.3852(4) 0.075(2) Uani 1 1 d . . .
H31 H -0.7395 -0.1487 0.4361 0.090 Uiso 1 1 calc R . .
C32 C -0.8252(7) -0.1708(5) 0.3089(4) 0.0525(14) Uani 1 1 d . . .
H32 H -0.9435 -0.2022 0.3080 0.063 Uiso 1 1 calc R . .
C33 C -0.7743(7) -0.1558(4) 0.2350(3) 0.0436(11) Uani 1 1 d . . .
H33 H -0.8584 -0.1764 0.1834 0.052 Uiso 1 1 calc R . .
C34 C -0.5976(6) -0.1097(4) 0.2348(3) 0.0361(10) Uani 1 1 d . . .
H34 H -0.5647 -0.0995 0.1834 0.043 Uiso 1 1 calc R . .
C35 C 0.5416(5) 0.0368(3) -0.0278(2) 0.0200(7) Uani 1 1 d . . .
Tb1 Tb 0.23852(2) 0.151979(13) 0.038916(10) 0.01952(7) Uani 1 1 d . . .
N1 N 0.2723(4) 0.2936(3) -0.0486(2) 0.0264(7) Uani 1 1 d . . .
N2 N 0.2095(5) 0.3358(3) 0.1152(2) 0.0266(7) Uani 1 1 d . . .
N3 N 0.6906(6) 0.2610(4) 0.4476(3) 0.0537(12) Uani 1 1 d . . .
N4 N 0.8273(5) 0.2863(3) 0.3276(2) 0.0338(8) Uani 1 1 d . . .
N5 N -0.1738(6) 0.0082(4) 0.3898(2) 0.0463(10) Uani 1 1 d . . .
N6 N -0.2350(5) -0.0232(3) 0.2372(2) 0.0299(7) Uani 1 1 d . . .
O1 O 0.4968(4) 0.2235(3) 0.13783(19) 0.0379(7) Uani 1 1 d . . .
O2 O 0.7950(4) 0.2368(3) 0.1495(2) 0.0488(9) Uani 1 1 d . . .
O3 O 0.1165(4) 0.1071(2) 0.15545(17) 0.0277(6) Uani 1 1 d . . .
O4 O -0.0897(4) -0.0366(2) 0.09004(17) 0.0317(6) Uani 1 1 d . . .
O5 O 0.6690(4) 0.0080(2) -0.05986(17) 0.0251(6) Uani 1 1 d . . .
O6 O 0.4783(4) 0.1167(2) -0.03364(17) 0.0258(6) Uani 1 1 d . . .
O7 O -0.0670(4) 0.1842(2) 0.00519(19) 0.0279(6) Uani 1 1 d D . .
H7A H -0.138(12) 0.148(7) 0.038(5) 0.17(3) Uiso 1 1 d D . .
H7B H -0.125(12) 0.161(7) -0.0526(19) 0.17(3) 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
C1 N1 1.312(5) . ?
C1 C2 1.428(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.357(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.396(7) . ?
C3 H3 0.9300 . ?
C4 C12 1.401(6) . ?
C4 C5 1.437(7) . ?
C5 C6 1.349(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.428(7) . ?
C6 H6 0.9300 . ?
C7 C11 1.399(6) . ?
C7 C8 1.414(7) . ?
C8 C9 1.322(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.411(6) . ?
C9 H9 0.9300 . ?
C10 N2 1.304(5) . ?
C10 H10 0.9300 . ?
C11 N2 1.364(5) . ?
C11 C12 1.455(6) . ?
C12 N1 1.356(6) . ?
C13 O2 1.218(5) . ?
C13 O1 1.266(5) . ?
C13 C14 1.530(6) . ?
C14 N4 1.333(5) . ?
C14 C15 1.357(6) . ?
C15 C16 1.407(7) . ?
C15 H15 0.9300 . ?
C16 N3 1.329(7) . ?
C16 H16 0.9300 . ?
C17 N4 1.342(5) . ?
C17 N3 1.346(6) . ?
C17 C18 1.481(7) . ?
C18 C23 1.377(7) . ?
C18 C19 1.388(8) . ?
C19 C20 1.383(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.418(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.328(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.368(8) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 O4 1.249(5) . ?
C24 O3 1.274(5) . ?
C24 C25 1.504(5) . ?
C25 N6 1.334(5) . ?
C25 C26 1.371(6) . ?
C26 C27 1.400(7) . ?
C26 H26 0.9300 . ?
C27 N5 1.302(6) . ?
C27 H27 0.9300 . ?
C28 N5 1.329(6) . ?
C28 N6 1.347(5) . ?
C28 C29 1.475(6) . ?
C29 C34 1.390(6) . ?
C29 C30 1.407(6) . ?
C30 C31 1.375(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.369(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.349(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.391(6) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 O6 1.230(4) . ?
C35 O5 1.251(4) . ?
C35 C35 1.563(7) 2_655 ?
Tb1 O1 2.273(3) . ?
Tb1 O4 2.344(3) 2 ?
Tb1 O3 2.354(3) . ?
Tb1 O5 2.372(3) 2_655 ?
Tb1 O6 2.390(3) . ?
Tb1 O7 2.419(3) . ?
Tb1 N1 2.527(3) . ?
Tb1 N2 2.568(3) . ?
O4 Tb1 2.344(3) 2 ?
O5 Tb1 2.372(3) 2_655 ?
O7 H7A 0.96(2) . ?
O7 H7B 0.94(2) . ?

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 121.7(4) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C12 117.3(4) . . ?
C3 C4 C5 122.3(5) . . ?
C12 C4 C5 120.3(5) . . ?
C6 C5 C4 119.8(5) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 121.9(4) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C11 C7 C8 116.7(4) . . ?
C11 C7 C6 119.7(4) . . ?
C8 C7 C6 123.5(4) . . ?
C9 C8 C7 120.0(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 119.6(5) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
N2 C10 C9 123.3(4) . . ?
N2 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
N2 C11 C7 123.1(4) . . ?
N2 C11 C12 117.9(4) . . ?
C7 C11 C12 119.1(4) . . ?
N1 C12 C4 122.5(4) . . ?
N1 C12 C11 118.3(4) . . ?
C4 C12 C11 119.2(4) . . ?
O2 C13 O1 127.4(4) . . ?
O2 C13 C14 119.4(4) . . ?
O1 C13 C14 113.1(4) . . ?
N4 C14 C15 123.1(4) . . ?
N4 C14 C13 117.9(4) . . ?
C15 C14 C13 119.0(4) . . ?
C14 C15 C16 117.4(5) . . ?
C14 C15 H15 121.3 . . ?
C16 C15 H15 121.3 . . ?
N3 C16 C15 120.8(5) . . ?
N3 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
N4 C17 N3 125.8(4) . . ?
N4 C17 C18 118.9(4) . . ?
N3 C17 C18 115.3(4) . . ?
C23 C18 C19 118.5(5) . . ?
C23 C18 C17 121.0(5) . . ?
C19 C18 C17 120.5(4) . . ?
C20 C19 C18 120.0(6) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 118.9(6) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C22 C21 C20 120.4(6) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.3(6) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C18 121.7(6) . . ?
C22 C23 H23 119.1 . . ?
C18 C23 H23 119.1 . . ?
O4 C24 O3 124.7(4) . . ?
O4 C24 C25 119.0(4) . . ?
O3 C24 C25 116.3(3) . . ?
N6 C25 C26 121.4(4) . . ?
N6 C25 C24 117.8(3) . . ?
C26 C25 C24 120.8(4) . . ?
C25 C26 C27 116.7(4) . . ?
C25 C26 H26 121.7 . . ?
C27 C26 H26 121.7 . . ?
N5 C27 C26 122.4(4) . . ?
N5 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
N5 C28 N6 125.0(4) . . ?
N5 C28 C29 117.8(4) . . ?
N6 C28 C29 117.2(4) . . ?
C34 C29 C30 118.0(5) . . ?
C34 C29 C28 121.4(4) . . ?
C30 C29 C28 120.6(4) . . ?
C31 C30 C29 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.9(5) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C33 C32 C31 120.0(5) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.9(5) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C29 C34 C33 120.2(4) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
O6 C35 O5 127.5(3) . . ?
O6 C35 C35 117.1(4) . 2_655 ?
O5 C35 C35 115.4(4) . 2_655 ?
O1 Tb1 O4 149.83(11) . 2 ?
O1 Tb1 O3 85.76(10) . . ?
O4 Tb1 O3 110.69(10) 2 . ?
O1 Tb1 O5 82.49(11) . 2_655 ?
O4 Tb1 O5 78.34(10) 2 2_655 ?
O3 Tb1 O5 74.11(9) . 2_655 ?
O1 Tb1 O6 75.05(10) . . ?
O4 Tb1 O6 76.23(10) 2 . ?
O3 Tb1 O6 139.13(9) . . ?
O5 Tb1 O6 67.92(9) 2_655 . ?
O1 Tb1 O7 137.88(10) . . ?
O4 Tb1 O7 71.87(10) 2 . ?
O3 Tb1 O7 77.73(9) . . ?
O5 Tb1 O7 127.83(9) 2_655 . ?
O6 Tb1 O7 138.80(9) . . ?
O1 Tb1 N1 94.67(11) . . ?
O4 Tb1 N1 86.94(11) 2 . ?
O3 Tb1 N1 142.89(10) . . ?
O5 Tb1 N1 142.83(10) 2_655 . ?
O6 Tb1 N1 75.52(10) . . ?
O7 Tb1 N1 77.38(10) . . ?
O1 Tb1 N2 71.17(11) . . ?
O4 Tb1 N2 134.81(10) 2 . ?
O3 Tb1 N2 80.36(10) . . ?
O5 Tb1 N2 144.43(10) 2_655 . ?
O6 Tb1 N2 124.42(10) . . ?
O7 Tb1 N2 68.02(10) . . ?
N1 Tb1 N2 64.94(11) . . ?
C1 N1 C12 119.2(4) . . ?
C1 N1 Tb1 120.6(3) . . ?
C12 N1 Tb1 120.2(3) . . ?
C10 N2 C11 117.3(4) . . ?
C10 N2 Tb1 124.0(3) . . ?
C11 N2 Tb1 118.7(3) . . ?
C16 N3 C17 116.9(4) . . ?
C14 N4 C17 115.9(4) . . ?
C27 N5 C28 117.2(4) . . ?
C25 N6 C28 117.1(4) . . ?
C13 O1 Tb1 158.3(3) . . ?
C24 O3 Tb1 128.6(2) . . ?
C24 O4 Tb1 174.3(3) . 2 ?
C35 O5 Tb1 120.2(2) . 2_655 ?
C35 O6 Tb1 119.4(2) . . ?
Tb1 O7 H7A 108(6) . . ?
Tb1 O7 H7B 115(6) . . ?
H7A O7 H7B 107(3) . . ?

_diffrn_measured_fraction_theta_max 0.959
_diffrn_reflns_theta_full        27.58
_diffrn_measured_fraction_theta_full 0.959
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.130
_database_code_depnum_ccdc_archive 'CCDC 987070'
#######################################################################
#
#                 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_110403b_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H24 Eu N6 O7'
_chemical_formula_weight         792.56

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'
Eu Eu -0.1578 3.6682 '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                   7.6660(10)
_cell_length_b                   13.1780(10)
_cell_length_c                   16.1230(10)
_cell_angle_alpha                100.2320(10)
_cell_angle_beta                 99.5760(10)
_cell_angle_gamma                98.7850(10)
_cell_volume                     1552.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4416
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      26.77

_exptl_crystal_description       columnar
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             790
_exptl_absorpt_coefficient_mu    2.082
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5211
_exptl_absorpt_correction_T_max  0.8188
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9514
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         27.63
_reflns_number_total             6896
_reflns_number_gt                6252
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0539P)²+0.0000P] 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         6896
_refine_ls_number_parameters     449
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 0.3015(6) 0.2736(3) -0.1279(3) 0.0366(9) Uani 1 1 d . . .
H1 H 0.3125 0.2054 -0.1509 0.044 Uiso 1 1 calc R . .
C2 C 0.3184(7) 0.3488(4) -0.1779(3) 0.0478(11) Uani 1 1 d . . .
H2 H 0.3363 0.3303 -0.2339 0.057 Uiso 1 1 calc R . .
C3 C 0.3086(7) 0.4501(4) -0.1444(3) 0.0462(11) Uani 1 1 d . . .
H3 H 0.3227 0.5014 -0.1769 0.055 Uiso 1 1 calc R . .
C4 C 0.2774(6) 0.4759(3) -0.0610(3) 0.0388(10) Uani 1 1 d . . .
C5 C 0.2653(7) 0.5804(3) -0.0215(3) 0.0489(12) Uani 1 1 d . . .
H5 H 0.2781 0.6340 -0.0518 0.059 Uiso 1 1 calc R . .
C6 C 0.2357(7) 0.6014(3) 0.0585(4) 0.0522(13) Uani 1 1 d . . .
H6 H 0.2280 0.6697 0.0828 0.063 Uiso 1 1 calc R . .
C7 C 0.2153(6) 0.5216(3) 0.1082(3) 0.0401(10) Uani 1 1 d . . .
C8 C 0.1845(7) 0.5410(4) 0.1922(3) 0.0532(13) Uani 1 1 d . . .
H8 H 0.1779 0.6084 0.2192 0.064 Uiso 1 1 calc R . .
C9 C 0.1640(7) 0.4598(4) 0.2346(3) 0.0509(12) Uani 1 1 d . . .
H9 H 0.1408 0.4712 0.2899 0.061 Uiso 1 1 calc R . .
C10 C 0.1784(6) 0.3593(3) 0.1934(3) 0.0398(10) Uani 1 1 d . . .
H10 H 0.1659 0.3051 0.2231 0.048 Uiso 1 1 calc R . .
C11 C 0.2258(5) 0.4179(3) 0.0716(3) 0.0305(8) Uani 1 1 d . . .
C12 C 0.2592(5) 0.3949(3) -0.0145(3) 0.0290(8) Uani 1 1 d . . .
C13 C 0.6556(5) 0.2336(3) 0.1791(2) 0.0301(8) Uani 1 1 d . . .
C14 C 0.6702(5) 0.2408(3) 0.2759(3) 0.0327(8) Uani 1 1 d . . .
C15 C 0.5237(6) 0.2021(4) 0.3061(3) 0.0489(12) Uani 1 1 d . . .
H15 H 0.4157 0.1692 0.2691 0.059 Uiso 1 1 calc R . .
C16 C 0.5424(7) 0.2136(5) 0.3938(3) 0.0609(15) Uani 1 1 d . . .
H16 H 0.4453 0.1858 0.4158 0.073 Uiso 1 1 calc R . .
C17 C 0.8295(6) 0.2957(4) 0.4126(3) 0.0407(10) Uani 1 1 d . . .
C18 C 1.0011(6) 0.3463(4) 0.4733(3) 0.0425(10) Uani 1 1 d . . .
C19 C 1.1639(7) 0.3519(4) 0.4477(4) 0.0565(13) Uani 1 1 d . . .
H19 H 1.1676 0.3251 0.3908 0.068 Uiso 1 1 calc R . .
C20 C 1.3221(8) 0.3970(5) 0.5059(4) 0.0733(18) Uani 1 1 d . . .
H20 H 1.4320 0.3992 0.4884 0.088 Uiso 1 1 calc R . .
C21 C 1.3171(9) 0.4392(5) 0.5906(4) 0.0780(19) Uani 1 1 d . . .
H21 H 1.4231 0.4707 0.6298 0.094 Uiso 1 1 calc R . .
C22 C 1.1555(9) 0.4339(5) 0.6158(4) 0.0736(18) Uani 1 1 d . . .
H22 H 1.1513 0.4621 0.6724 0.088 Uiso 1 1 calc R . .
C23 C 0.9996(8) 0.3877(5) 0.5584(3) 0.0600(14) Uani 1 1 d . . .
H23 H 0.8904 0.3839 0.5768 0.072 Uiso 1 1 calc R . .
C24 C -0.0097(5) 0.0343(3) 0.1563(2) 0.0250(7) Uani 1 1 d . . .
C25 C -0.0682(5) 0.0284(3) 0.2414(2) 0.0279(8) Uani 1 1 d . . .
C26 C 0.0493(6) 0.0726(4) 0.3178(3) 0.0431(11) Uani 1 1 d . . .
H26 H 0.1626 0.1111 0.3195 0.052 Uiso 1 1 calc R . .
C27 C -0.0085(7) 0.0573(4) 0.3923(3) 0.0547(13) Uani 1 1 d . . .
H27 H 0.0709 0.0827 0.4447 0.066 Uiso 1 1 calc R . .
C28 C -0.2810(6) -0.0284(3) 0.3142(3) 0.0350(9) Uani 1 1 d . . .
C29 C -0.4691(6) -0.0796(3) 0.3121(3) 0.0386(9) Uani 1 1 d . . .
C30 C -0.5243(8) -0.0959(5) 0.3871(3) 0.0638(16) Uani 1 1 d . . .
H30 H -0.4419 -0.0774 0.4391 0.077 Uiso 1 1 calc R . .
C31 C -0.7012(8) -0.1396(6) 0.3851(4) 0.0764(19) Uani 1 1 d . . .
H31 H -0.7380 -0.1479 0.4361 0.092 Uiso 1 1 calc R . .
C32 C -0.8216(7) -0.1704(4) 0.3094(3) 0.0532(12) Uani 1 1 d . . .
H32 H -0.9391 -0.2023 0.3084 0.064 Uiso 1 1 calc R . .
C33 C -0.7705(6) -0.1547(4) 0.2343(3) 0.0427(10) Uani 1 1 d . . .
H33 H -0.8536 -0.1745 0.1826 0.051 Uiso 1 1 calc R . .
C34 C -0.5950(6) -0.1092(3) 0.2360(3) 0.0383(9) Uani 1 1 d . . .
H34 H -0.5609 -0.0984 0.1851 0.046 Uiso 1 1 calc R . .
C35 C 0.5403(5) 0.0360(3) -0.0278(2) 0.0225(7) Uani 1 1 d . . .
Eu1 Eu 0.23695(2) 0.152353(12) 0.038944(10) 0.02092(7) Uani 1 1 d . . .
N1 N 0.2704(4) 0.2949(2) -0.0487(2) 0.0285(7) Uani 1 1 d . . .
N2 N 0.2090(4) 0.3381(2) 0.1146(2) 0.0299(7) Uani 1 1 d . . .
N3 N 0.6922(6) 0.2623(4) 0.4477(2) 0.0544(11) Uani 1 1 d . . .
N4 N 0.8274(5) 0.2868(3) 0.3278(2) 0.0351(7) Uani 1 1 d . . .
N5 N -0.1730(5) 0.0077(3) 0.3916(2) 0.0495(10) Uani 1 1 d . . .
N6 N -0.2337(4) -0.0225(2) 0.2383(2) 0.0307(7) Uani 1 1 d . . .
O1 O 0.4976(4) 0.2259(2) 0.13838(18) 0.0381(7) Uani 1 1 d . . .
O2 O 0.7947(4) 0.2375(3) 0.1500(2) 0.0513(9) Uani 1 1 d . . .
O3 O 0.1165(3) 0.1087(2) 0.15825(17) 0.0306(6) Uani 1 1 d . . .
O4 O -0.0856(4) -0.0339(2) 0.09100(16) 0.0317(6) Uani 1 1 d . . .
O5 O 0.6680(3) 0.00791(19) -0.06040(17) 0.0274(5) Uani 1 1 d . . .
O6 O 0.4782(3) 0.11617(19) -0.03471(17) 0.0275(5) Uani 1 1 d . . .
O7 O -0.0705(3) 0.1841(2) 0.00457(17) 0.0284(5) Uani 1 1 d D . .
H7A H -0.119(7) 0.200(4) 0.053(2) 0.079(14) Uiso 1 1 d D . .
H7B H -0.150(6) 0.134(4) -0.037(2) 0.079(14) 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
C1 N1 1.327(5) . ?
C1 C2 1.389(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.367(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(7) . ?
C3 H3 0.9300 . ?
C4 C12 1.412(5) . ?
C4 C5 1.435(6) . ?
C5 C6 1.335(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.436(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.399(7) . ?
C7 C11 1.409(5) . ?
C8 C9 1.371(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.400(6) . ?
C9 H9 0.9300 . ?
C10 N2 1.320(5) . ?
C10 H10 0.9300 . ?
C11 N2 1.361(5) . ?
C11 C12 1.442(6) . ?
C12 N1 1.357(5) . ?
C13 O2 1.232(5) . ?
C13 O1 1.258(5) . ?
C13 C14 1.530(5) . ?
C14 N4 1.335(5) . ?
C14 C15 1.361(6) . ?
C15 C16 1.375(7) . ?
C15 H15 0.9300 . ?
C16 N3 1.316(6) . ?
C16 H16 0.9300 . ?
C17 N3 1.331(6) . ?
C17 N4 1.348(5) . ?
C17 C18 1.485(6) . ?
C18 C19 1.374(7) . ?
C18 C23 1.386(6) . ?
C19 C20 1.381(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.390(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.362(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.366(7) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 O4 1.247(4) . ?
C24 O3 1.259(4) . ?
C24 C25 1.524(5) . ?
C25 N6 1.330(5) . ?
C25 C26 1.373(6) . ?
C26 C27 1.383(6) . ?
C26 H26 0.9300 . ?
C27 N5 1.326(6) . ?
C27 H27 0.9300 . ?
C28 N5 1.339(6) . ?
C28 N6 1.346(5) . ?
C28 C29 1.488(6) . ?
C29 C34 1.382(6) . ?
C29 C30 1.387(6) . ?
C30 C31 1.383(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.357(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.373(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.380(6) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 O6 1.238(4) . ?
C35 O5 1.259(4) . ?
C35 C35 1.548(7) 2_655 ?
C35 Eu1 3.202(3) . ?
C35 Eu1 3.217(3) 2_655 ?
Eu1 O1 2.301(3) . ?
Eu1 O4 2.377(3) 2 ?
Eu1 O3 2.389(3) . ?
Eu1 O5 2.399(2) 2_655 ?
Eu1 O6 2.420(2) . ?
Eu1 O7 2.447(3) . ?
Eu1 N1 2.551(3) . ?
Eu1 N2 2.591(3) . ?
Eu1 C35 3.217(3) 2_655 ?
O4 Eu1 2.377(3) 2 ?
O5 Eu1 2.399(2) 2_655 ?
O7 H7A 0.927(19) . ?
O7 H7B 0.922(19) . ?

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 122.7(4) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C12 117.7(4) . . ?
C3 C4 C5 122.7(4) . . ?
C12 C4 C5 119.6(4) . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 121.9(4) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C8 C7 C11 117.3(4) . . ?
C8 C7 C6 123.4(4) . . ?
C11 C7 C6 119.3(4) . . ?
C9 C8 C7 119.5(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 119.2(4) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 123.1(4) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
N2 C11 C7 122.9(4) . . ?
N2 C11 C12 118.1(3) . . ?
C7 C11 C12 119.1(4) . . ?
N1 C12 C4 122.0(4) . . ?
N1 C12 C11 118.4(3) . . ?
C4 C12 C11 119.6(4) . . ?
O2 C13 O1 127.4(4) . . ?
O2 C13 C14 118.5(3) . . ?
O1 C13 C14 114.1(3) . . ?
N4 C14 C15 122.5(4) . . ?
N4 C14 C13 118.0(3) . . ?
C15 C14 C13 119.5(4) . . ?
C14 C15 C16 117.2(4) . . ?
C14 C15 H15 121.4 . . ?
C16 C15 H15 121.4 . . ?
N3 C16 C15 122.6(5) . . ?
N3 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
N3 C17 N4 126.2(4) . . ?
N3 C17 C18 116.1(4) . . ?
N4 C17 C18 117.7(4) . . ?
C19 C18 C23 118.5(5) . . ?
C19 C18 C17 121.5(4) . . ?
C23 C18 C17 120.0(4) . . ?
C18 C19 C20 120.5(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C21 120.0(6) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 119.4(5) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 120.4(6) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C18 121.2(6) . . ?
C22 C23 H23 119.4 . . ?
C18 C23 H23 119.4 . . ?
O4 C24 O3 124.8(3) . . ?
O4 C24 C25 119.0(3) . . ?
O3 C24 C25 116.1(3) . . ?
N6 C25 C26 122.1(3) . . ?
N6 C25 C24 117.6(3) . . ?
C26 C25 C24 120.2(3) . . ?
C25 C26 C27 116.9(4) . . ?
C25 C26 H26 121.5 . . ?
C27 C26 H26 121.5 . . ?
N5 C27 C26 122.4(4) . . ?
N5 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
N5 C28 N6 125.5(4) . . ?
N5 C28 C29 117.2(4) . . ?
N6 C28 C29 117.3(4) . . ?
C34 C29 C30 118.1(4) . . ?
C34 C29 C28 121.1(4) . . ?
C30 C29 C28 120.7(4) . . ?
C31 C30 C29 120.4(5) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 120.5(5) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 120.2(5) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C34 119.6(4) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C33 C34 C29 121.1(4) . . ?
C33 C34 H34 119.4 . . ?
C29 C34 H34 119.4 . . ?
O6 C35 O5 126.0(3) . . ?
O6 C35 C35 118.2(4) . 2_655 ?
O5 C35 C35 115.8(4) . 2_655 ?
O6 C35 Eu1 41.61(16) . . ?
O5 C35 Eu1 167.5(2) . . ?
C35 C35 Eu1 76.6(2) 2_655 . ?
O6 C35 Eu1 166.3(2) . 2_655 ?
O5 C35 Eu1 40.29(16) . 2_655 ?
C35 C35 Eu1 75.5(2) 2_655 2_655 ?
Eu1 C35 Eu1 152.10(11) . 2_655 ?
O1 Eu1 O4 149.90(10) . 2 ?
O1 Eu1 O3 85.49(10) . . ?
O4 Eu1 O3 110.77(9) 2 . ?
O1 Eu1 O5 82.36(10) . 2_655 ?
O4 Eu1 O5 78.29(9) 2 2_655 ?
O3 Eu1 O5 74.29(9) . 2_655 ?
O1 Eu1 O6 74.97(10) . . ?
O4 Eu1 O6 76.41(9) 2 . ?
O3 Eu1 O6 138.88(9) . . ?
O5 Eu1 O6 67.58(8) 2_655 . ?
O1 Eu1 O7 138.01(10) . . ?
O4 Eu1 O7 71.66(9) 2 . ?
O3 Eu1 O7 78.23(9) . . ?
O5 Eu1 O7 128.18(8) 2_655 . ?
O6 Eu1 O7 138.64(9) . . ?
O1 Eu1 N1 94.25(11) . . ?
O4 Eu1 N1 87.65(10) 2 . ?
O3 Eu1 N1 142.50(10) . . ?
O5 Eu1 N1 142.95(9) 2_655 . ?
O6 Eu1 N1 75.88(9) . . ?
O7 Eu1 N1 77.20(9) . . ?
O1 Eu1 N2 71.13(10) . . ?
O4 Eu1 N2 134.76(10) 2 . ?
O3 Eu1 N2 80.64(10) . . ?
O5 Eu1 N2 144.70(10) 2_655 . ?
O6 Eu1 N2 124.13(9) . . ?
O7 Eu1 N2 68.18(9) . . ?
N1 Eu1 N2 64.08(10) . . ?
O1 Eu1 C35 74.89(9) . . ?
O4 Eu1 C35 75.03(9) 2 . ?
O3 Eu1 C35 120.16(9) . . ?
O5 Eu1 C35 47.74(8) 2_655 . ?
O6 Eu1 C35 19.85(8) . . ?
O7 Eu1 C35 146.13(9) . . ?
N1 Eu1 C35 95.64(9) . . ?
N2 Eu1 C35 138.30(9) . . ?
O1 Eu1 C35 77.78(10) . 2_655 ?
O4 Eu1 C35 76.19(9) 2 2_655 ?
O3 Eu1 C35 93.27(9) . 2_655 ?
O5 Eu1 C35 19.84(8) 2_655 2_655 ?
O6 Eu1 C35 47.75(8) . 2_655 ?
O7 Eu1 C35 140.91(8) . 2_655 ?
N1 Eu1 C35 123.41(9) . 2_655 ?
N2 Eu1 C35 148.66(10) . 2_655 ?
C35 Eu1 C35 27.90(11) . 2_655 ?
C1 N1 C12 118.6(3) . . ?
C1 N1 Eu1 121.0(3) . . ?
C12 N1 Eu1 120.4(3) . . ?
C10 N2 C11 117.9(3) . . ?
C10 N2 Eu1 123.0(3) . . ?
C11 N2 Eu1 119.0(2) . . ?
C16 N3 C17 116.1(4) . . ?
C14 N4 C17 115.3(4) . . ?
C27 N5 C28 116.3(4) . . ?
C25 N6 C28 116.5(3) . . ?
C13 O1 Eu1 157.7(3) . . ?
C24 O3 Eu1 127.0(2) . . ?
C24 O4 Eu1 175.2(3) . 2 ?
C35 O5 Eu1 119.9(2) . 2_655 ?
C35 O6 Eu1 118.5(2) . . ?
Eu1 O7 H7A 112(4) . . ?
Eu1 O7 H7B 116(4) . . ?
H7A O7 H7B 111(3) . . ?

_diffrn_measured_fraction_theta_max 0.957
_diffrn_reflns_theta_full        27.63
_diffrn_measured_fraction_theta_full 0.957
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.202
_database_code_depnum_ccdc_archive 'CCDC 987071'
#######################################################################
#
#                 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_110417a_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H29 N8 O6 Tb'
_chemical_formula_weight         936.68

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.090(1)
_cell_length_b                   14.133(1)
_cell_length_c                   15.143(1)
_cell_angle_alpha                70.273(1)
_cell_angle_beta                 71.654(1)
_cell_angle_gamma                76.327(1)
_cell_volume                     1908.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4623
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      26.78

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_absorpt_coefficient_mu    1.916
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5619
_exptl_absorpt_correction_T_max  0.8937
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11713
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         27.68
_reflns_number_total             8527
_reflns_number_gt                7375
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0570P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8527
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.1008
_refine_ls_wR_factor_gt          0.0870
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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 0.9463(4) 0.1954(3) -0.0232(3) 0.0317(9) Uani 1 1 d . . .
C2 C 0.9320(4) 0.3113(3) -0.0550(3) 0.0332(9) Uani 1 1 d . . .
C3 C 0.7988(5) 0.3678(3) -0.0554(4) 0.0423(11) Uani 1 1 d . . .
H3 H 0.7181 0.3371 -0.0350 0.051 Uiso 1 1 calc R . .
C4 C 0.7936(5) 0.4717(4) -0.0879(4) 0.0500(13) Uani 1 1 d . . .
H4 H 0.7069 0.5119 -0.0914 0.060 Uiso 1 1 calc R . .
C5 C 1.0294(5) 0.4560(3) -0.1093(3) 0.0362(10) Uani 1 1 d . . .
C6 C 1.1564(5) 0.5043(3) -0.1327(3) 0.0405(10) Uani 1 1 d . . .
C7 C 1.1466(6) 0.6094(4) -0.1568(4) 0.0527(13) Uani 1 1 d . . .
H7 H 1.0599 0.6499 -0.1593 0.063 Uiso 1 1 calc R . .
C8 C 1.2643(7) 0.6539(4) -0.1769(5) 0.0681(17) Uani 1 1 d . . .
H8 H 1.2564 0.7243 -0.1947 0.082 Uiso 1 1 calc R . .
C9 C 1.3937(6) 0.5958(5) -0.1711(5) 0.0635(16) Uani 1 1 d . . .
H9 H 1.4722 0.6267 -0.1837 0.076 Uiso 1 1 calc R . .
C10 C 1.4052(6) 0.4916(5) -0.1464(5) 0.0638(16) Uani 1 1 d . . .
H10 H 1.4917 0.4515 -0.1421 0.077 Uiso 1 1 calc R . .
C11 C 1.2864(5) 0.4466(4) -0.1278(4) 0.0504(13) Uani 1 1 d . . .
H11 H 1.2951 0.3762 -0.1118 0.061 Uiso 1 1 calc R . .
C12 C 0.8809(4) 0.0117(3) -0.1354(3) 0.0295(8) Uani 1 1 d . . .
C13 C 0.8363(4) 0.0049(3) -0.2188(3) 0.0290(8) Uani 1 1 d . . .
C14 C 0.7103(4) 0.0581(3) -0.2388(3) 0.0350(9) Uani 1 1 d . . .
H14 H 0.6468 0.0960 -0.1994 0.042 Uiso 1 1 calc R . .
C15 C 0.6841(5) 0.0517(4) -0.3210(3) 0.0426(11) Uani 1 1 d . . .
H15 H 0.6035 0.0903 -0.3392 0.051 Uiso 1 1 calc R . .
C16 C 0.8838(4) -0.0591(3) -0.3477(3) 0.0334(9) Uani 1 1 d . . .
C17 C 0.9728(5) -0.1314(4) -0.4016(3) 0.0391(10) Uani 1 1 d . . .
C18 C 0.9481(6) -0.1355(4) -0.4849(4) 0.0529(13) Uani 1 1 d . . .
H18 H 0.8766 -0.0896 -0.5094 0.064 Uiso 1 1 calc R . .
C19 C 1.0270(7) -0.2058(5) -0.5323(4) 0.0649(16) Uani 1 1 d . . .
H19 H 1.0091 -0.2061 -0.5888 0.078 Uiso 1 1 calc R . .
C20 C 1.1291(9) -0.2739(6) -0.4982(5) 0.089(2) Uani 1 1 d . . .
H20 H 1.1791 -0.3232 -0.5290 0.107 Uiso 1 1 calc R . .
C21 C 1.1605(8) -0.2705(5) -0.4154(5) 0.083(2) Uani 1 1 d . . .
H21 H 1.2342 -0.3155 -0.3928 0.100 Uiso 1 1 calc R . .
C22 C 1.0807(6) -0.1996(4) -0.3680(4) 0.0578(14) Uani 1 1 d . . .
H22 H 1.1002 -0.1979 -0.3126 0.069 Uiso 1 1 calc R . .
C23 C 0.6726(4) -0.1779(3) 0.2291(3) 0.0379(10) Uani 1 1 d . . .
C24 C 0.6173(5) -0.2773(4) 0.2864(4) 0.0479(12) Uani 1 1 d . . .
C25 C 0.6944(7) -0.3485(5) 0.3477(5) 0.079(2) Uani 1 1 d . . .
H25 H 0.7729 -0.3346 0.3583 0.095 Uiso 1 1 calc R . .
C26 C 0.6448(8) -0.4436(6) 0.3930(6) 0.100(3) Uani 1 1 d . . .
H26 H 0.6953 -0.4951 0.4320 0.121 Uiso 1 1 calc R . .
C27 C 0.4598(6) -0.3864(4) 0.3251(5) 0.0583(14) Uani 1 1 d . . .
C28 C 0.3218(6) -0.4049(5) 0.3196(5) 0.0597(15) Uani 1 1 d . . .
C29 C 0.2843(7) -0.5015(5) 0.3660(6) 0.085(2) Uani 1 1 d . . .
H29 H 0.3456 -0.5535 0.3959 0.102 Uiso 1 1 calc R . .
C30 C 0.1510(8) -0.5198(7) 0.3673(7) 0.098(3) Uani 1 1 d . . .
H30 H 0.1248 -0.5844 0.3959 0.118 Uiso 1 1 calc R . .
C31 C 0.0648(8) -0.4424(7) 0.3265(7) 0.098(3) Uani 1 1 d . . .
H31 H -0.0235 -0.4548 0.3300 0.118 Uiso 1 1 calc R . .
C32 C 0.2323(7) -0.3263(5) 0.2765(5) 0.0673(16) Uani 1 1 d . . .
H32 H 0.2597 -0.2622 0.2462 0.081 Uiso 1 1 calc R . .
C33 C 0.7228(5) 0.0342(4) 0.3225(3) 0.0420(11) Uani 1 1 d . . .
H33 H 0.8077 -0.0096 0.3218 0.050 Uiso 1 1 calc R . .
C34 C 0.6577(5) 0.0693(4) 0.4035(4) 0.0514(13) Uani 1 1 d . . .
H34 H 0.6968 0.0467 0.4564 0.062 Uiso 1 1 calc R . .
C35 C 0.5374(5) 0.1361(4) 0.4053(4) 0.0481(12) Uani 1 1 d . . .
H35 H 0.4957 0.1626 0.4578 0.058 Uiso 1 1 calc R . .
C36 C 0.4759(5) 0.1652(3) 0.3270(3) 0.0365(10) Uani 1 1 d . . .
C37 C 0.3484(5) 0.2349(4) 0.3232(4) 0.0409(11) Uani 1 1 d . . .
H37 H 0.3026 0.2627 0.3745 0.049 Uiso 1 1 calc R . .
C38 C 0.2943(5) 0.2607(3) 0.2475(4) 0.0411(11) Uani 1 1 d . . .
H38 H 0.2124 0.3076 0.2462 0.049 Uiso 1 1 calc R . .
C39 C 0.3583(4) 0.2185(3) 0.1681(3) 0.0343(9) Uani 1 1 d . . .
C40 C 0.2980(5) 0.2384(4) 0.0910(4) 0.0444(11) Uani 1 1 d . . .
H40 H 0.2144 0.2831 0.0883 0.053 Uiso 1 1 calc R . .
C41 C 0.3631(5) 0.1917(3) 0.0197(4) 0.0439(11) Uani 1 1 d . . .
H41 H 0.3231 0.2030 -0.0312 0.053 Uiso 1 1 calc R . .
C42 C 0.4912(5) 0.1264(3) 0.0240(3) 0.0364(10) Uani 1 1 d . . .
H42 H 0.5348 0.0956 -0.0254 0.044 Uiso 1 1 calc R . .
C43 C 0.0974(7) -0.3429(7) 0.2782(6) 0.085(2) Uani 1 1 d . . .
H43 H 0.0347 -0.2913 0.2492 0.102 Uiso 1 1 calc R . .
C44 C 0.5456(4) 0.1243(3) 0.2485(3) 0.0277(8) Uani 1 1 d . . .
C45 C 0.4875(4) 0.1503(3) 0.1683(3) 0.0280(8) Uani 1 1 d . . .
N1 N 1.0467(4) 0.3542(3) -0.0820(3) 0.0341(8) Uani 1 1 d . . .
N2 N 0.9073(4) 0.5175(3) -0.1146(3) 0.0459(10) Uani 1 1 d . . .
N3 N 0.9241(4) -0.0537(3) -0.2730(3) 0.0331(8) Uani 1 1 d . . .
N4 N 0.7679(4) -0.0067(3) -0.3751(3) 0.0411(9) Uani 1 1 d . . .
N5 N 0.5009(4) -0.2945(3) 0.2748(3) 0.0507(11) Uani 1 1 d . . .
N6 N 0.5290(6) -0.4620(4) 0.3817(5) 0.0866(18) Uani 1 1 d . . .
N7 N 0.6704(3) 0.0600(3) 0.2466(2) 0.0317(8) Uani 1 1 d . . .
N8 N 0.5533(3) 0.1065(2) 0.0953(3) 0.0302(7) Uani 1 1 d . . .
O1 O 0.8381(3) 0.1588(2) 0.0304(3) 0.0424(8) Uani 1 1 d . . .
O2 O 1.0643(3) 0.1477(2) -0.0532(2) 0.0455(8) Uani 1 1 d . . .
O3 O 0.7858(3) 0.0192(2) -0.0601(2) 0.0380(7) Uani 1 1 d . . .
O4 O 1.0103(3) 0.0104(2) -0.1474(2) 0.0408(7) Uani 1 1 d . . .
O5 O 0.7699(4) -0.1570(2) 0.2499(2) 0.0474(8) Uani 1 1 d . . .
O6 O 0.6202(3) -0.1212(2) 0.1612(2) 0.0424(8) Uani 1 1 d . . .
Tb1 Tb 0.793497(17) -0.008451(13) 0.100460(14) 0.02482(7) 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 O1 1.243(5) . ?
C1 O2 1.251(5) . ?
C1 C2 1.528(6) . ?
C2 N1 1.319(5) . ?
C2 C3 1.392(6) . ?
C3 C4 1.376(6) . ?
C3 H3 0.9300 . ?
C4 N2 1.334(6) . ?
C4 H4 0.9300 . ?
C5 N2 1.338(5) . ?
C5 N1 1.341(5) . ?
C5 C6 1.482(6) . ?
C6 C11 1.381(7) . ?
C6 C7 1.391(6) . ?
C7 C8 1.376(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.380(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.377(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.396(8) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 O3 1.255(5) . ?
C12 O4 1.257(5) . ?
C12 C13 1.505(5) . ?
C13 N3 1.341(5) . ?
C13 C14 1.382(5) . ?
C14 C15 1.387(6) . ?
C14 H14 0.9300 . ?
C15 N4 1.324(6) . ?
C15 H15 0.9300 . ?
C16 N4 1.333(5) . ?
C16 N3 1.346(5) . ?
C16 C17 1.478(6) . ?
C17 C22 1.377(7) . ?
C17 C18 1.382(7) . ?
C18 C19 1.373(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.336(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.403(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(8) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 O5 1.243(6) . ?
C23 O6 1.252(6) . ?
C23 C24 1.510(6) . ?
C23 Tb1 2.785(4) . ?
C24 N5 1.328(7) . ?
C24 C25 1.391(8) . ?
C25 C26 1.417(9) . ?
C25 H25 0.9300 . ?
C26 N6 1.326(9) . ?
C26 H26 0.9300 . ?
C27 N6 1.330(8) . ?
C27 N5 1.352(7) . ?
C27 C28 1.508(8) . ?
C28 C32 1.372(9) . ?
C28 C29 1.389(9) . ?
C29 C30 1.422(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.329(11) . ?
C30 H30 0.9300 . ?
C31 C43 1.413(11) . ?
C31 H31 0.9300 . ?
C32 C43 1.426(8) . ?
C32 H32 0.9300 . ?
C33 N7 1.320(5) . ?
C33 C34 1.390(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.349(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.404(7) . ?
C35 H35 0.9300 . ?
C36 C44 1.410(6) . ?
C36 C37 1.427(6) . ?
C37 C38 1.328(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.425(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.399(7) . ?
C39 C45 1.427(5) . ?
C40 C41 1.364(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.406(6) . ?
C41 H41 0.9300 . ?
C42 N8 1.333(5) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 N7 1.366(5) . ?
C44 C45 1.414(6) . ?
C45 N8 1.361(5) . ?
N7 Tb1 2.554(3) . ?
N8 Tb1 2.586(3) . ?
O1 Tb1 2.329(3) . ?
O2 Tb1 2.327(3) 2_755 ?
O3 Tb1 2.353(3) . ?
O4 Tb1 2.296(3) 2_755 ?
O5 Tb1 2.505(3) . ?
O6 Tb1 2.399(3) . ?
Tb1 O4 2.296(3) 2_755 ?
Tb1 O2 2.327(3) 2_755 ?

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
O1 C1 O2 127.0(4) . . ?
O1 C1 C2 115.8(4) . . ?
O2 C1 C2 117.2(4) . . ?
N1 C2 C3 122.4(4) . . ?
N1 C2 C1 118.7(4) . . ?
C3 C2 C1 118.9(4) . . ?
C4 C3 C2 116.1(4) . . ?
C4 C3 H3 122.0 . . ?
C2 C3 H3 122.0 . . ?
N2 C4 C3 123.0(4) . . ?
N2 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
N2 C5 N1 125.8(4) . . ?
N2 C5 C6 117.3(4) . . ?
N1 C5 C6 116.8(4) . . ?
C11 C6 C7 118.0(4) . . ?
C11 C6 C5 121.2(4) . . ?
C7 C6 C5 120.7(4) . . ?
C8 C7 C6 120.6(5) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 121.1(5) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 119.1(5) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 119.7(5) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C6 C11 C10 121.4(5) . . ?
C6 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
O3 C12 O4 125.5(4) . . ?
O3 C12 C13 117.4(3) . . ?
O4 C12 C13 117.2(4) . . ?
N3 C13 C14 121.7(4) . . ?
N3 C13 C12 117.4(3) . . ?
C14 C13 C12 120.9(4) . . ?
C13 C14 C15 116.0(4) . . ?
C13 C14 H14 122.0 . . ?
C15 C14 H14 122.0 . . ?
N4 C15 C14 123.4(4) . . ?
N4 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
N4 C16 N3 125.2(4) . . ?
N4 C16 C17 117.4(4) . . ?
N3 C16 C17 117.4(4) . . ?
C22 C17 C18 117.8(5) . . ?
C22 C17 C16 120.5(4) . . ?
C18 C17 C16 121.7(4) . . ?
C19 C18 C17 121.5(5) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C18 120.8(6) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 119.6(6) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 119.3(6) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C17 C22 C21 121.0(6) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
O5 C23 O6 122.8(4) . . ?
O5 C23 C24 118.9(4) . . ?
O6 C23 C24 118.3(4) . . ?
O5 C23 Tb1 64.1(2) . . ?
O6 C23 Tb1 59.2(2) . . ?
C24 C23 Tb1 171.2(3) . . ?
N5 C24 C25 122.8(5) . . ?
N5 C24 C23 119.5(5) . . ?
C25 C24 C23 117.6(5) . . ?
C24 C25 C26 115.2(6) . . ?
C24 C25 H25 122.4 . . ?
C26 C25 H25 122.4 . . ?
N6 C26 C25 122.6(7) . . ?
N6 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
N6 C27 N5 125.6(5) . . ?
N6 C27 C28 116.5(5) . . ?
N5 C27 C28 117.9(5) . . ?
C32 C28 C29 121.6(6) . . ?
C32 C28 C27 120.4(5) . . ?
C29 C28 C27 117.8(6) . . ?
C28 C29 C30 119.2(8) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C31 C30 C29 118.3(7) . . ?
C31 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
C30 C31 C43 124.9(7) . . ?
C30 C31 H31 117.6 . . ?
C43 C31 H31 117.6 . . ?
C28 C32 C43 120.1(7) . . ?
C28 C32 H32 120.0 . . ?
C43 C32 H32 120.0 . . ?
N7 C33 C34 123.3(4) . . ?
N7 C33 H33 118.3 . . ?
C34 C33 H33 118.3 . . ?
C35 C34 C33 119.8(4) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 119.3(5) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C44 117.8(4) . . ?
C35 C36 C37 123.0(4) . . ?
C44 C36 C37 119.2(4) . . ?
C38 C37 C36 121.0(4) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C39 121.8(4) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C40 C39 C38 123.0(4) . . ?
C40 C39 C45 118.2(4) . . ?
C38 C39 C45 118.8(4) . . ?
C41 C40 C39 119.4(4) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C40 C41 C42 119.3(4) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
N8 C42 C41 123.2(4) . . ?
N8 C42 H42 118.4 . . ?
C41 C42 H42 118.4 . . ?
C31 C43 C32 115.9(7) . . ?
C31 C43 H43 122.0 . . ?
C32 C43 H43 122.0 . . ?
N7 C44 C36 121.8(4) . . ?
N7 C44 C45 118.1(4) . . ?
C36 C44 C45 120.1(4) . . ?
N8 C45 C44 119.1(3) . . ?
N8 C45 C39 121.8(4) . . ?
C44 C45 C39 119.0(4) . . ?
C2 N1 C5 116.8(4) . . ?
C4 N2 C5 115.9(4) . . ?
C13 N3 C16 117.1(4) . . ?
C15 N4 C16 116.3(4) . . ?
C24 N5 C27 116.8(5) . . ?
C26 N6 C27 116.9(6) . . ?
C33 N7 C44 117.9(4) . . ?
C33 N7 Tb1 122.0(3) . . ?
C44 N7 Tb1 120.1(3) . . ?
C42 N8 C45 118.0(3) . . ?
C42 N8 Tb1 123.4(3) . . ?
C45 N8 Tb1 118.6(2) . . ?
C1 O1 Tb1 131.8(3) . . ?
C1 O2 Tb1 151.9(3) . 2_755 ?
C12 O3 Tb1 132.0(2) . . ?
C12 O4 Tb1 155.0(3) . 2_755 ?
C23 O5 Tb1 89.4(3) . . ?
C23 O6 Tb1 94.1(3) . . ?
O4 Tb1 O2 80.67(12) 2_755 2_755 ?
O4 Tb1 O1 77.14(11) 2_755 . ?
O2 Tb1 O1 124.92(11) 2_755 . ?
O4 Tb1 O3 125.35(11) 2_755 . ?
O2 Tb1 O3 74.42(11) 2_755 . ?
O1 Tb1 O3 78.77(12) . . ?
O4 Tb1 O6 132.30(11) 2_755 . ?
O2 Tb1 O6 81.51(11) 2_755 . ?
O1 Tb1 O6 146.41(10) . . ?
O3 Tb1 O6 91.10(11) . . ?
O4 Tb1 O5 79.52(11) 2_755 . ?
O2 Tb1 O5 73.58(11) 2_755 . ?
O1 Tb1 O5 146.57(12) . . ?
O3 Tb1 O5 134.61(11) . . ?
O6 Tb1 O5 53.02(11) . . ?
O4 Tb1 N7 81.57(11) 2_755 . ?
O2 Tb1 N7 143.69(12) 2_755 . ?
O1 Tb1 N7 80.95(12) . . ?
O3 Tb1 N7 140.64(10) . . ?
O6 Tb1 N7 87.51(11) . . ?
O5 Tb1 N7 72.20(11) . . ?
O4 Tb1 N8 136.71(11) 2_755 . ?
O2 Tb1 N8 142.43(12) 2_755 . ?
O1 Tb1 N8 72.55(10) . . ?
O3 Tb1 N8 77.94(10) . . ?
O6 Tb1 N8 74.03(10) . . ?
O5 Tb1 N8 111.01(11) . . ?
N7 Tb1 N8 63.88(11) . . ?
O4 Tb1 C23 105.69(13) 2_755 . ?
O2 Tb1 C23 74.22(12) 2_755 . ?
O1 Tb1 C23 160.60(13) . . ?
O3 Tb1 C23 112.78(13) . . ?
O6 Tb1 C23 26.63(12) . . ?
O5 Tb1 C23 26.51(12) . . ?
N7 Tb1 C23 80.53(12) . . ?
N8 Tb1 C23 94.04(12) . . ?

_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_theta_full        27.68
_diffrn_measured_fraction_theta_full 0.956
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.116
_database_code_depnum_ccdc_archive 'CCDC 987072'
#######################################################################
#
#                 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_110508a_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H29 Eu N8 O6'
_chemical_formula_weight         929.72

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'
Eu Eu -0.1578 3.6682 '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                   10.066(5)
_cell_length_b                   14.037(8)
_cell_length_c                   15.093(8)
_cell_angle_alpha                70.602(8)
_cell_angle_beta                 71.933(7)
_cell_angle_gamma                76.487(8)
_cell_volume                     1892.0(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5689
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.68

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             932
_exptl_absorpt_coefficient_mu    1.722
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5761
_exptl_absorpt_correction_T_max  0.8467
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8884
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.52
_diffrn_reflns_theta_max         26.02
_reflns_number_total             7059
_reflns_number_gt                6318
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0693P)²+13.1588P] 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         7059
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1321
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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
C1 C 0.9469(8) 0.1975(5) -0.0231(5) 0.0321(15) Uani 1 1 d . . .
C2 C 0.9314(7) 0.3130(5) -0.0548(5) 0.0300(14) Uani 1 1 d . . .
C3 C 0.8001(9) 0.3696(6) -0.0556(6) 0.0430(18) Uani 1 1 d . . .
H3 H 0.7191 0.3391 -0.0358 0.052 Uiso 1 1 calc R . .
C4 C 0.7954(9) 0.4732(6) -0.0870(7) 0.047(2) Uani 1 1 d . . .
H4 H 0.7085 0.5139 -0.0891 0.056 Uiso 1 1 calc R . .
C5 C 1.0304(8) 0.4572(5) -0.1092(5) 0.0330(15) Uani 1 1 d . . .
C6 C 1.1583(9) 0.5057(6) -0.1335(5) 0.0396(17) Uani 1 1 d . . .
C7 C 1.1483(10) 0.6109(6) -0.1584(6) 0.049(2) Uani 1 1 d . . .
H7 H 1.0616 0.6513 -0.1619 0.059 Uiso 1 1 calc R . .
C8 C 1.2655(11) 0.6560(7) -0.1781(7) 0.061(3) Uani 1 1 d . . .
H8 H 1.2586 0.7267 -0.1956 0.073 Uiso 1 1 calc R . .
C9 C 1.3926(10) 0.5958(8) -0.1717(8) 0.062(3) Uani 1 1 d . . .
H9 H 1.4722 0.6257 -0.1840 0.074 Uiso 1 1 calc R . .
C10 C 1.4026(11) 0.4938(8) -0.1477(8) 0.062(3) Uani 1 1 d . . .
H10 H 1.4897 0.4540 -0.1440 0.075 Uiso 1 1 calc R . .
C11 C 1.2886(9) 0.4469(6) -0.1285(6) 0.047(2) Uani 1 1 d . . .
H11 H 1.2981 0.3761 -0.1123 0.056 Uiso 1 1 calc R . .
C12 C 0.8810(8) 0.0131(5) -0.1367(5) 0.0304(14) Uani 1 1 d . . .
C13 C 0.8360(7) 0.0059(5) -0.2207(5) 0.0279(14) Uani 1 1 d . . .
C14 C 0.7103(8) 0.0586(6) -0.2407(5) 0.0362(16) Uani 1 1 d . . .
H14 H 0.6471 0.0968 -0.2012 0.043 Uiso 1 1 calc R . .
C15 C 0.6830(8) 0.0519(6) -0.3222(6) 0.0388(17) Uani 1 1 d . . .
H15 H 0.6010 0.0893 -0.3395 0.047 Uiso 1 1 calc R . .
C16 C 0.8848(7) -0.0589(5) -0.3485(5) 0.0312(15) Uani 1 1 d . . .
C17 C 0.9743(9) -0.1311(6) -0.4026(5) 0.0398(18) Uani 1 1 d . . .
C18 C 0.9471(11) -0.1342(7) -0.4867(6) 0.053(2) Uani 1 1 d . . .
H18 H 0.8746 -0.0884 -0.5105 0.063 Uiso 1 1 calc R . .
C19 C 1.0260(13) -0.2037(8) -0.5339(7) 0.067(3) Uani 1 1 d . . .
H19 H 1.0080 -0.2050 -0.5903 0.080 Uiso 1 1 calc R . .
C20 C 1.1298(15) -0.2707(9) -0.4995(8) 0.080(4) Uani 1 1 d . . .
H20 H 1.1817 -0.3185 -0.5322 0.096 Uiso 1 1 calc R . .
C21 C 1.1625(15) -0.2706(9) -0.4155(8) 0.082(4) Uani 1 1 d . . .
H21 H 1.2349 -0.3172 -0.3924 0.098 Uiso 1 1 calc R . .
C22 C 1.0831(10) -0.1988(7) -0.3686(7) 0.053(2) Uani 1 1 d . . .
H22 H 1.1031 -0.1959 -0.3135 0.064 Uiso 1 1 calc R . .
C23 C 0.6708(8) -0.1793(6) 0.2297(6) 0.0373(17) Uani 1 1 d . . .
C24 C 0.6171(9) -0.2786(6) 0.2870(6) 0.0445(19) Uani 1 1 d . . .
C25 C 0.6936(12) -0.3513(8) 0.3465(8) 0.074(3) Uani 1 1 d . . .
H25 H 0.7740 -0.3385 0.3561 0.089 Uiso 1 1 calc R . .
C26 C 0.6447(15) -0.4445(9) 0.3912(10) 0.091(4) Uani 1 1 d . . .
H26 H 0.6961 -0.4961 0.4300 0.110 Uiso 1 1 calc R . .
C27 C 0.4568(10) -0.3864(7) 0.3257(7) 0.054(2) Uani 1 1 d . . .
C28 C 0.3209(11) -0.4051(8) 0.3211(7) 0.060(3) Uani 1 1 d . . .
C29 C 0.2813(13) -0.5020(9) 0.3661(10) 0.086(4) Uani 1 1 d . . .
H29 H 0.3427 -0.5555 0.3947 0.103 Uiso 1 1 calc R . .
C30 C 0.1502(13) -0.5180(11) 0.3679(12) 0.093(4) Uani 1 1 d . . .
H30 H 0.1220 -0.5820 0.3997 0.111 Uiso 1 1 calc R . .
C31 C 0.0609(14) -0.4395(11) 0.3228(11) 0.091(4) Uani 1 1 d . . .
H31 H -0.0256 -0.4516 0.3219 0.110 Uiso 1 1 calc R . .
C32 C 0.2302(12) -0.3278(9) 0.2766(8) 0.069(3) Uani 1 1 d . . .
H32 H 0.2582 -0.2639 0.2443 0.083 Uiso 1 1 calc R . .
C33 C 0.7214(9) 0.0349(7) 0.3231(5) 0.0456(19) Uani 1 1 d . . .
H33 H 0.8059 -0.0096 0.3227 0.055 Uiso 1 1 calc R . .
C34 C 0.6559(10) 0.0721(7) 0.4035(6) 0.050(2) Uani 1 1 d . . .
H34 H 0.6964 0.0521 0.4557 0.061 Uiso 1 1 calc R . .
C35 C 0.5341(9) 0.1368(7) 0.4053(6) 0.046(2) Uani 1 1 d . . .
H35 H 0.4902 0.1618 0.4588 0.056 Uiso 1 1 calc R . .
C36 C 0.4741(8) 0.1662(5) 0.3277(5) 0.0352(16) Uani 1 1 d . . .
C37 C 0.3474(9) 0.2355(6) 0.3240(6) 0.0424(19) Uani 1 1 d . . .
H37 H 0.3024 0.2641 0.3751 0.051 Uiso 1 1 calc R . .
C38 C 0.2911(8) 0.2609(6) 0.2477(6) 0.0393(17) Uani 1 1 d . . .
H38 H 0.2081 0.3069 0.2467 0.047 Uiso 1 1 calc R . .
C39 C 0.3570(7) 0.2180(5) 0.1685(5) 0.0339(15) Uani 1 1 d . . .
C40 C 0.2944(9) 0.2385(6) 0.0913(6) 0.0440(18) Uani 1 1 d . . .
H40 H 0.2102 0.2829 0.0886 0.053 Uiso 1 1 calc R . .
C41 C 0.3614(8) 0.1910(6) 0.0210(6) 0.0409(17) Uani 1 1 d . . .
H41 H 0.3215 0.2010 -0.0300 0.049 Uiso 1 1 calc R . .
C42 C 0.4876(8) 0.1283(5) 0.0246(5) 0.0363(16) Uani 1 1 d . . .
H42 H 0.5318 0.0989 -0.0260 0.044 Uiso 1 1 calc R . .
C43 C 0.0987(13) -0.3435(11) 0.2791(9) 0.081(4) Uani 1 1 d . . .
H43 H 0.0365 -0.2898 0.2515 0.098 Uiso 1 1 calc R . .
C44 C 0.5445(7) 0.1248(5) 0.2498(5) 0.0280(14) Uani 1 1 d . . .
C45 C 0.4836(7) 0.1507(5) 0.1685(5) 0.0291(14) Uani 1 1 d . . .
N1 N 1.0473(6) 0.3548(4) -0.0815(4) 0.0336(13) Uani 1 1 d . . .
N2 N 0.9103(7) 0.5184(5) -0.1149(5) 0.0443(16) Uani 1 1 d . . .
N3 N 0.9240(6) -0.0527(4) -0.2743(4) 0.0314(12) Uani 1 1 d . . .
N4 N 0.7687(7) -0.0058(5) -0.3771(4) 0.0374(14) Uani 1 1 d . . .
N5 N 0.4993(8) -0.2963(5) 0.2758(5) 0.0487(17) Uani 1 1 d . . .
N6 N 0.5279(11) -0.4635(7) 0.3813(7) 0.079(3) Uani 1 1 d . . .
N7 N 0.6675(6) 0.0608(4) 0.2476(4) 0.0299(12) Uani 1 1 d . . .
N8 N 0.5510(6) 0.1068(4) 0.0959(4) 0.0287(12) Uani 1 1 d . . .
O1 O 0.8372(6) 0.1609(4) 0.0301(4) 0.0439(13) Uani 1 1 d . . .
O2 O 1.0632(6) 0.1484(4) -0.0520(4) 0.0412(12) Uani 1 1 d . . .
O3 O 0.7842(6) 0.0208(4) -0.0626(4) 0.0397(12) Uani 1 1 d . . .
O4 O 1.0071(5) 0.0112(4) -0.1479(4) 0.0391(12) Uani 1 1 d . . .
O5 O 0.7688(6) -0.1577(4) 0.2504(4) 0.0454(13) Uani 1 1 d . . .
O6 O 0.6185(5) -0.1225(4) 0.1621(4) 0.0404(12) Uani 1 1 d . . .
Eu1 Eu 0.79284(3) -0.00853(2) 0.10029(2) 0.02314(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 O2 1.241(9) . ?
C1 O1 1.252(9) . ?
C1 C2 1.516(9) . ?
C2 N1 1.319(9) . ?
C2 C3 1.375(11) . ?
C3 C4 1.366(11) . ?
C3 H3 0.9300 . ?
C4 N2 1.334(10) . ?
C4 H4 0.9300 . ?
C5 N2 1.318(10) . ?
C5 N1 1.342(9) . ?
C5 C6 1.484(10) . ?
C6 C7 1.385(11) . ?
C6 C11 1.386(12) . ?
C7 C8 1.374(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.370(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.343(14) . ?
C9 H9 0.9300 . ?
C10 C11 1.362(12) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 O4 1.223(8) . ?
C12 O3 1.252(8) . ?
C12 C13 1.513(9) . ?
C13 N3 1.331(9) . ?
C13 C14 1.374(11) . ?
C14 C15 1.379(10) . ?
C14 H14 0.9300 . ?
C15 N4 1.328(10) . ?
C15 H15 0.9300 . ?
C16 N3 1.331(9) . ?
C16 N4 1.342(10) . ?
C16 C17 1.474(10) . ?
C17 C22 1.380(13) . ?
C17 C18 1.395(11) . ?
C18 C19 1.357(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.341(17) . ?
C19 H19 0.9300 . ?
C20 C21 1.406(17) . ?
C20 H20 0.9300 . ?
C21 C22 1.379(13) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 O6 1.244(10) . ?
C23 O5 1.248(9) . ?
C23 C24 1.498(10) . ?
C23 Eu1 2.801(7) . ?
C24 N5 1.336(11) . ?
C24 C25 1.376(14) . ?
C25 C26 1.386(14) . ?
C25 H25 0.9300 . ?
C26 N6 1.326(15) . ?
C26 H26 0.9300 . ?
C27 N5 1.331(10) . ?
C27 N6 1.340(14) . ?
C27 C28 1.478(14) . ?
C28 C32 1.377(16) . ?
C28 C29 1.394(14) . ?
C29 C30 1.380(17) . ?
C29 H29 0.9300 . ?
C30 C31 1.38(2) . ?
C30 H30 0.9300 . ?
C31 C43 1.375(18) . ?
C31 H31 0.9300 . ?
C32 C43 1.379(15) . ?
C32 H32 0.9300 . ?
C33 N7 1.320(10) . ?
C33 C34 1.393(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.343(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.382(11) . ?
C35 H35 0.9300 . ?
C36 C44 1.403(9) . ?
C36 C37 1.416(11) . ?
C37 C38 1.347(12) . ?
C37 H37 0.9300 . ?
C38 C39 1.424(10) . ?
C38 H38 0.9300 . ?
C39 C45 1.398(10) . ?
C39 C40 1.410(11) . ?
C40 C41 1.357(11) . ?
C40 H40 0.9300 . ?
C41 C42 1.371(11) . ?
C41 H41 0.9300 . ?
C42 N8 1.333(9) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 N7 1.348(9) . ?
C44 C45 1.442(10) . ?
C45 N8 1.354(8) . ?
N7 Eu1 2.570(6) . ?
N8 Eu1 2.596(6) . ?
O1 Eu1 2.346(5) . ?
O2 Eu1 2.336(5) 2_755 ?
O3 Eu1 2.380(5) . ?
O4 Eu1 2.327(5) 2_755 ?
O5 Eu1 2.514(5) . ?
O6 Eu1 2.412(5) . ?
Eu1 O4 2.327(5) 2_755 ?
Eu1 O2 2.336(5) 2_755 ?
Eu1 Eu1 4.3325(19) 2_755 ?

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
O2 C1 O1 126.3(7) . . ?
O2 C1 C2 118.6(6) . . ?
O1 C1 C2 115.1(6) . . ?
N1 C2 C3 122.9(6) . . ?
N1 C2 C1 117.4(6) . . ?
C3 C2 C1 119.8(6) . . ?
C4 C3 C2 116.2(7) . . ?
C4 C3 H3 121.9 . . ?
C2 C3 H3 121.9 . . ?
N2 C4 C3 122.7(8) . . ?
N2 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
N2 C5 N1 125.9(7) . . ?
N2 C5 C6 117.2(6) . . ?
N1 C5 C6 116.9(7) . . ?
C7 C6 C11 118.7(7) . . ?
C7 C6 C5 120.3(8) . . ?
C11 C6 C5 120.9(7) . . ?
C8 C7 C6 120.6(9) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C7 119.4(9) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C8 120.1(9) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 121.8(10) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C6 119.3(8) . . ?
C10 C11 H11 120.3 . . ?
C6 C11 H11 120.3 . . ?
O4 C12 O3 126.7(6) . . ?
O4 C12 C13 117.2(6) . . ?
O3 C12 C13 116.1(6) . . ?
N3 C13 C14 122.1(6) . . ?
N3 C13 C12 116.9(6) . . ?
C14 C13 C12 121.0(6) . . ?
C13 C14 C15 116.5(7) . . ?
C13 C14 H14 121.8 . . ?
C15 C14 H14 121.8 . . ?
N4 C15 C14 122.8(7) . . ?
N4 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
N3 C16 N4 125.2(6) . . ?
N3 C16 C17 117.7(7) . . ?
N4 C16 C17 117.2(6) . . ?
C22 C17 C18 119.3(8) . . ?
C22 C17 C16 120.2(7) . . ?
C18 C17 C16 120.5(8) . . ?
C19 C18 C17 120.3(10) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 120.2(9) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 122.0(9) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C22 C21 C20 117.5(11) . . ?
C22 C21 H21 121.3 . . ?
C20 C21 H21 121.3 . . ?
C21 C22 C17 120.8(9) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
O6 C23 O5 122.5(7) . . ?
O6 C23 C24 119.1(7) . . ?
O5 C23 C24 118.4(7) . . ?
O6 C23 Eu1 59.1(4) . . ?
O5 C23 Eu1 63.8(4) . . ?
C24 C23 Eu1 171.2(5) . . ?
N5 C24 C25 121.5(8) . . ?
N5 C24 C23 119.1(8) . . ?
C25 C24 C23 119.3(8) . . ?
C24 C25 C26 116.4(10) . . ?
C24 C25 H25 121.8 . . ?
C26 C25 H25 121.8 . . ?
N6 C26 C25 123.0(11) . . ?
N6 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
N5 C27 N6 125.1(9) . . ?
N5 C27 C28 118.8(9) . . ?
N6 C27 C28 116.1(8) . . ?
C32 C28 C29 119.3(10) . . ?
C32 C28 C27 121.4(9) . . ?
C29 C28 C27 119.3(11) . . ?
C30 C29 C28 119.5(14) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 120.2(12) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C43 C31 C30 120.5(12) . . ?
C43 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C28 C32 C43 121.2(11) . . ?
C28 C32 H32 119.4 . . ?
C43 C32 H32 119.4 . . ?
N7 C33 C34 122.2(8) . . ?
N7 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C35 C34 C33 119.8(8) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.0(7) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C44 117.3(7) . . ?
C35 C36 C37 123.0(7) . . ?
C44 C36 C37 119.7(7) . . ?
C38 C37 C36 121.1(7) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C39 120.8(7) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C45 C39 C40 118.7(7) . . ?
C45 C39 C38 119.9(7) . . ?
C40 C39 C38 121.4(7) . . ?
C41 C40 C39 117.5(7) . . ?
C41 C40 H40 121.2 . . ?
C39 C40 H40 121.2 . . ?
C40 C41 C42 120.4(7) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
N8 C42 C41 124.3(7) . . ?
N8 C42 H42 117.9 . . ?
C41 C42 H42 117.9 . . ?
C31 C43 C32 119.1(14) . . ?
C31 C43 H43 120.5 . . ?
C32 C43 H43 120.5 . . ?
N7 C44 C36 122.7(6) . . ?
N7 C44 C45 118.1(6) . . ?
C36 C44 C45 119.3(6) . . ?
N8 C45 C39 122.8(6) . . ?
N8 C45 C44 118.1(6) . . ?
C39 C45 C44 119.1(6) . . ?
C2 N1 C5 116.1(6) . . ?
C5 N2 C4 116.2(6) . . ?
C13 N3 C16 117.1(6) . . ?
C15 N4 C16 116.2(6) . . ?
C27 N5 C24 117.6(8) . . ?
C26 N6 C27 116.2(9) . . ?
C33 N7 C44 118.1(6) . . ?
C33 N7 Eu1 121.2(5) . . ?
C44 N7 Eu1 120.8(4) . . ?
C42 N8 C45 116.3(6) . . ?
C42 N8 Eu1 124.1(5) . . ?
C45 N8 Eu1 119.5(4) . . ?
C1 O1 Eu1 131.4(5) . . ?
C1 O2 Eu1 153.1(5) . 2_755 ?
C12 O3 Eu1 130.6(5) . . ?
C12 O4 Eu1 155.3(5) . 2_755 ?
C23 O5 Eu1 89.7(4) . . ?
C23 O6 Eu1 94.6(4) . . ?
O4 Eu1 O2 80.05(19) 2_755 2_755 ?
O4 Eu1 O1 77.50(19) 2_755 . ?
O2 Eu1 O1 124.60(19) 2_755 . ?
O4 Eu1 O3 125.13(18) 2_755 . ?
O2 Eu1 O3 74.82(19) 2_755 . ?
O1 Eu1 O3 78.19(19) . . ?
O4 Eu1 O6 131.83(19) 2_755 . ?
O2 Eu1 O6 82.07(19) 2_755 . ?
O1 Eu1 O6 146.41(19) . . ?
O3 Eu1 O6 91.90(19) . . ?
O4 Eu1 O5 79.49(19) 2_755 . ?
O2 Eu1 O5 74.06(19) 2_755 . ?
O1 Eu1 O5 146.53(19) . . ?
O3 Eu1 O5 135.25(18) . . ?
O6 Eu1 O5 52.60(18) . . ?
O4 Eu1 N7 82.32(18) 2_755 . ?
O2 Eu1 N7 143.96(19) 2_755 . ?
O1 Eu1 N7 81.13(19) . . ?
O3 Eu1 N7 139.98(18) . . ?
O6 Eu1 N7 86.76(18) . . ?
O5 Eu1 N7 71.96(19) . . ?
O4 Eu1 N8 137.08(18) 2_755 . ?
O2 Eu1 N8 142.68(18) 2_755 . ?
O1 Eu1 N8 72.64(18) . . ?
O3 Eu1 N8 77.84(17) . . ?
O6 Eu1 N8 73.91(18) . . ?
O5 Eu1 N8 110.55(18) . . ?
N7 Eu1 N8 63.37(17) . . ?
O4 Eu1 C23 105.6(2) 2_755 . ?
O2 Eu1 C23 74.8(2) 2_755 . ?
O1 Eu1 C23 160.4(2) . . ?
O3 Eu1 C23 113.4(2) . . ?
O6 Eu1 C23 26.3(2) . . ?
O5 Eu1 C23 26.5(2) . . ?
N7 Eu1 C23 80.1(2) . . ?
N8 Eu1 C23 93.7(2) . . ?
O4 Eu1 Eu1 57.45(13) 2_755 2_755 ?
O2 Eu1 Eu1 56.66(13) 2_755 2_755 ?
O1 Eu1 Eu1 68.55(14) . 2_755 ?
O3 Eu1 Eu1 67.98(13) . 2_755 ?
O6 Eu1 Eu1 137.05(13) . 2_755 ?
O5 Eu1 Eu1 117.22(14) . 2_755 ?
N7 Eu1 Eu1 133.21(12) . 2_755 ?
N8 Eu1 Eu1 132.22(12) . 2_755 ?
C23 Eu1 Eu1 129.81(15) . 2_755 ?

_diffrn_measured_fraction_theta_max 0.946
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.946
_refine_diff_density_max         1.822
_refine_diff_density_min         -2.067
_refine_diff_density_rms         0.207
_database_code_depnum_ccdc_archive 'CCDC 987073'
