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

#######################################################################
#
#                 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
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  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_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H16 Eu N2 O7'
_chemical_formula_weight         632.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.5419(8)
_cell_length_b                   10.7871(7)
_cell_length_c                   11.8223(8)
_cell_angle_alpha                76.9420(10)
_cell_angle_beta                 83.0650(10)
_cell_angle_gamma                65.9260(10)
_cell_volume                     1195.10(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             622
_exptl_absorpt_coefficient_mu    2.675
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5982
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4161
_reflns_number_gt                3683
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0525P)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         4161
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.1012
_refine_ls_wR_factor_gt          0.0862
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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
Eu1 Eu 0.98944(3) 0.25073(3) 0.09871(2) 0.02584(12) Uani 1 1 d . . .
O1 O 0.8442(4) 0.2385(5) 0.2726(4) 0.0415(11) Uani 1 1 d . . .
O2 O 0.7370(4) 0.3853(4) 0.1186(4) 0.0413(11) Uani 1 1 d . . .
O3 O 0.2290(5) 0.2790(5) 0.4055(4) 0.0516(14) Uani 1 1 d . . .
O4 O 0.0086(5) 0.5575(4) 0.8458(4) 0.0386(10) Uani 1 1 d . . .
O5 O -0.0324(4) 0.3687(5) 0.9070(3) 0.0378(10) Uani 1 1 d . . .
O6 O 0.8754(4) -0.0690(4) 0.0083(4) 0.0407(11) Uani 1 1 d . . .
O7 O 0.8719(4) 0.1056(5) 0.0816(4) 0.0480(13) Uani 1 1 d . . .
N1 N 1.2448(5) 0.2195(5) 0.0850(4) 0.0334(12) Uani 1 1 d . . .
N2 N 1.1533(5) 0.0483(6) 0.2426(5) 0.0408(13) Uani 1 1 d . . .
C1 C 1.2924(6) 0.3078(7) 0.0145(6) 0.0393(15) Uani 1 1 d . . .
H1A H 1.2279 0.3919 -0.0225 0.047 Uiso 1 1 calc R . .
C2 C 1.4317(7) 0.2813(7) -0.0066(6) 0.0446(17) Uani 1 1 d . . .
H2A H 1.4590 0.3448 -0.0593 0.053 Uiso 1 1 calc R . .
C3 C 1.5284(7) 0.1635(7) 0.0491(6) 0.0454(17) Uani 1 1 d . . .
H3A H 1.6225 0.1452 0.0356 0.054 Uiso 1 1 calc R . .
C4 C 1.4854(6) 0.0705(7) 0.1265(6) 0.0378(15) Uani 1 1 d . . .
C5 C 1.5801(7) -0.0584(8) 0.1889(6) 0.0505(18) Uani 1 1 d . . .
H5A H 1.6752 -0.0803 0.1801 0.061 Uiso 1 1 calc R . .
C6 C 1.5329(8) -0.1482(8) 0.2602(7) 0.060(2) Uani 1 1 d . . .
H6A H 1.5966 -0.2335 0.2959 0.071 Uiso 1 1 calc R . .
C7 C 1.3888(7) -0.1162(7) 0.2822(6) 0.0440(16) Uani 1 1 d . . .
C8 C 1.3376(9) -0.2013(8) 0.3630(7) 0.065(2) Uani 1 1 d . . .
H8A H 1.3986 -0.2842 0.4046 0.078 Uiso 1 1 calc R . .
C9 C 1.1961(10) -0.1626(9) 0.3811(8) 0.082(3) Uani 1 1 d . . .
H9A H 1.1601 -0.2202 0.4326 0.099 Uiso 1 1 calc R . .
C10 C 1.1091(8) -0.0362(8) 0.3210(7) 0.060(2) Uani 1 1 d . . .
H10A H 1.0139 -0.0085 0.3362 0.073 Uiso 1 1 calc R . .
C11 C 1.2912(6) 0.0082(6) 0.2247(5) 0.0353(14) Uani 1 1 d . . .
C12 C 1.3400(6) 0.1005(6) 0.1430(5) 0.0333(14) Uani 1 1 d . . .
C13 C 0.9279(6) 0.0096(6) 0.0265(5) 0.0304(13) Uani 1 1 d . . .
C14 C 0.7340(6) 0.3119(6) 0.2171(5) 0.0329(14) Uani 1 1 d . . .
C15 C 0.5985(6) 0.3069(6) 0.2693(5) 0.0317(14) Uani 1 1 d . . .
C16 C 0.5988(7) 0.2060(8) 0.3626(6) 0.0480(18) Uani 1 1 d . . .
H16A H 0.6824 0.1419 0.3948 0.058 Uiso 1 1 calc R . .
C17 C 0.4744(8) 0.1991(8) 0.4095(6) 0.0522(19) Uani 1 1 d . . .
H17A H 0.4743 0.1311 0.4739 0.063 Uiso 1 1 calc R . .
C18 C 0.3522(7) 0.2918(7) 0.3614(6) 0.0388(16) Uani 1 1 d . . .
C19 C 0.3504(7) 0.3926(8) 0.2662(6) 0.0483(18) Uani 1 1 d . . .
H19A H 0.2670 0.4551 0.2326 0.058 Uiso 1 1 calc R . .
C20 C 0.4746(7) 0.3992(7) 0.2216(6) 0.0444(17) Uani 1 1 d . . .
H20A H 0.4746 0.4678 0.1577 0.053 Uiso 1 1 calc R . .
C21 C 0.1781(6) 0.3214(7) 0.5095(5) 0.0360(15) Uani 1 1 d . . .
C22 C 0.1844(6) 0.4379(6) 0.5333(5) 0.0345(14) Uani 1 1 d . . .
H22A H 0.2268 0.4877 0.4797 0.041 Uiso 1 1 calc R . .
C23 C 0.1279(6) 0.4815(6) 0.6368(5) 0.0339(14) Uani 1 1 d . . .
H23A H 0.1299 0.5617 0.6518 0.041 Uiso 1 1 calc R . .
C24 C 0.0676(6) 0.4032(6) 0.7186(5) 0.0292(13) Uani 1 1 d . . .
C25 C 0.0648(7) 0.2851(7) 0.6934(5) 0.0370(15) Uani 1 1 d . . .
H25A H 0.0255 0.2325 0.7474 0.044 Uiso 1 1 calc R . .
C26 C 0.1193(7) 0.2443(7) 0.5896(6) 0.0393(16) Uani 1 1 d . . .
H26A H 0.1164 0.1649 0.5736 0.047 Uiso 1 1 calc R . .
C27 C 0.0112(6) 0.4477(6) 0.8330(5) 0.0283(13) 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
Eu1 O4 2.315(4) 2_666 ?
Eu1 O5 2.322(4) 1_654 ?
Eu1 O7 2.411(4) . ?
Eu1 O1 2.423(4) . ?
Eu1 O6 2.425(4) 2_755 ?
Eu1 O2 2.469(4) . ?
Eu1 N1 2.562(5) . ?
Eu1 N2 2.568(5) . ?
Eu1 C14 2.775(6) . ?
Eu1 C13 3.226(6) 2_755 ?
Eu1 C13 3.230(6) . ?
O1 C14 1.267(7) . ?
O2 C14 1.256(7) . ?
O3 C21 1.380(7) . ?
O3 C18 1.389(7) . ?
O4 C27 1.216(7) . ?
O4 Eu1 2.315(4) 2_666 ?
O5 C27 1.261(7) . ?
O5 Eu1 2.322(4) 1_456 ?
O6 C13 1.251(7) . ?
O6 Eu1 2.425(4) 2_755 ?
O7 C13 1.248(7) . ?
N1 C1 1.336(8) . ?
N1 C12 1.357(8) . ?
N2 C10 1.330(9) . ?
N2 C11 1.342(8) . ?
C1 C2 1.380(9) . ?
C1 H1A 0.9300 . ?
C2 C3 1.347(10) . ?
C2 H2A 0.9300 . ?
C3 C4 1.381(9) . ?
C3 H3A 0.9300 . ?
C4 C12 1.430(8) . ?
C4 C5 1.433(9) . ?
C5 C6 1.349(11) . ?
C5 H5A 0.9300 . ?
C6 C7 1.418(10) . ?
C6 H6A 0.9300 . ?
C7 C8 1.390(11) . ?
C7 C11 1.397(9) . ?
C8 C9 1.379(12) . ?
C8 H8A 0.9300 . ?
C9 C10 1.380(11) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.432(9) . ?
C13 C13 1.523(11) 2_755 ?
C13 Eu1 3.226(6) 2_755 ?
C14 C15 1.504(8) . ?
C15 C16 1.363(9) . ?
C15 C20 1.370(9) . ?
C16 C17 1.385(9) . ?
C16 H16A 0.9300 . ?
C17 C18 1.361(10) . ?
C17 H17A 0.9300 . ?
C18 C19 1.373(10) . ?
C19 C20 1.374(9) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C22 1.376(9) . ?
C21 C26 1.377(9) . ?
C22 C23 1.389(8) . ?
C22 H22A 0.9300 . ?
C23 C24 1.404(8) . ?
C23 H23A 0.9300 . ?
C24 C25 1.385(8) . ?
C24 C27 1.510(7) . ?
C25 C26 1.378(8) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Eu1 O5 89.33(15) 2_666 1_654 ?
O4 Eu1 O7 150.96(15) 2_666 . ?
O5 Eu1 O7 96.72(16) 1_654 . ?
O4 Eu1 O1 84.12(15) 2_666 . ?
O5 Eu1 O1 138.86(15) 1_654 . ?
O7 Eu1 O1 72.66(15) . . ?
O4 Eu1 O6 142.28(14) 2_666 2_755 ?
O5 Eu1 O6 77.14(15) 1_654 2_755 ?
O7 Eu1 O6 66.50(13) . 2_755 ?
O1 Eu1 O6 128.54(15) . 2_755 ?
O4 Eu1 O2 80.09(15) 2_666 . ?
O5 Eu1 O2 85.45(14) 1_654 . ?
O7 Eu1 O2 72.16(14) . . ?
O1 Eu1 O2 53.40(14) . . ?
O6 Eu1 O2 132.39(15) 2_755 . ?
O4 Eu1 N1 74.25(15) 2_666 . ?
O5 Eu1 N1 88.65(15) 1_654 . ?
O7 Eu1 N1 134.04(15) . . ?
O1 Eu1 N1 127.70(15) . . ?
O6 Eu1 N1 70.44(14) 2_755 . ?
O2 Eu1 N1 153.73(16) . . ?
O4 Eu1 N2 102.75(17) 2_666 . ?
O5 Eu1 N2 144.27(16) 1_654 . ?
O7 Eu1 N2 88.75(17) . . ?
O1 Eu1 N2 76.42(16) . . ?
O6 Eu1 N2 72.83(17) 2_755 . ?
O2 Eu1 N2 129.42(15) . . ?
N1 Eu1 N2 63.43(16) . . ?
O4 Eu1 C14 85.52(16) 2_666 . ?
O5 Eu1 C14 111.96(17) 1_654 . ?
O7 Eu1 C14 65.86(15) . . ?
O1 Eu1 C14 27.15(16) . . ?
O6 Eu1 C14 132.20(15) 2_755 . ?
O2 Eu1 C14 26.92(16) . . ?
N1 Eu1 C14 151.08(17) . . ?
N2 Eu1 C14 102.51(18) . . ?
O4 Eu1 C13 161.72(15) 2_666 2_755 ?
O5 Eu1 C13 81.46(15) 1_654 2_755 ?
O7 Eu1 C13 46.74(13) . 2_755 ?
O1 Eu1 C13 113.13(15) . 2_755 ?
O6 Eu1 C13 19.78(13) 2_755 2_755 ?
O2 Eu1 C13 114.60(15) . 2_755 ?
N1 Eu1 C13 89.69(15) . 2_755 ?
N2 Eu1 C13 76.85(17) . 2_755 ?
C14 Eu1 C13 112.55(15) . 2_755 ?
O4 Eu1 C13 169.90(14) 2_666 . ?
O5 Eu1 C13 90.23(15) 1_654 . ?
O7 Eu1 C13 19.45(13) . . ?
O1 Eu1 C13 89.60(15) . . ?
O6 Eu1 C13 47.06(13) 2_755 . ?
O2 Eu1 C13 89.81(14) . . ?
N1 Eu1 C13 115.83(14) . . ?
N2 Eu1 C13 83.35(16) . . ?
C14 Eu1 C13 85.29(15) . . ?
C13 Eu1 C13 27.29(19) 2_755 . ?
C14 O1 Eu1 92.1(4) . . ?
C14 O2 Eu1 90.3(3) . . ?
C21 O3 C18 116.4(5) . . ?
C27 O4 Eu1 170.8(4) . 2_666 ?
C27 O5 Eu1 142.8(4) . 1_456 ?
C13 O6 Eu1 119.2(3) . 2_755 ?
C13 O7 Eu1 120.5(4) . . ?
C1 N1 C12 117.4(5) . . ?
C1 N1 Eu1 123.5(4) . . ?
C12 N1 Eu1 118.7(4) . . ?
C10 N2 C11 117.0(6) . . ?
C10 N2 Eu1 122.3(5) . . ?
C11 N2 Eu1 119.4(4) . . ?
N1 C1 C2 123.7(6) . . ?
N1 C1 H1A 118.2 . . ?
C2 C1 H1A 118.2 . . ?
C3 C2 C1 120.1(6) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C2 C3 C4 118.9(6) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 H3A 120.6 . . ?
C3 C4 C12 119.1(6) . . ?
C3 C4 C5 123.1(6) . . ?
C12 C4 C5 117.8(6) . . ?
C6 C5 C4 120.8(7) . . ?
C6 C5 H5A 119.6 . . ?
C4 C5 H5A 119.6 . . ?
C5 C6 C7 121.8(7) . . ?
C5 C6 H6A 119.1 . . ?
C7 C6 H6A 119.1 . . ?
C8 C7 C11 116.9(7) . . ?
C8 C7 C6 123.0(7) . . ?
C11 C7 C6 120.0(7) . . ?
C9 C8 C7 119.9(7) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C8 C9 C10 118.3(8) . . ?
C8 C9 H9A 120.9 . . ?
C10 C9 H9A 120.9 . . ?
N2 C10 C9 123.9(7) . . ?
N2 C10 H10A 118.0 . . ?
C9 C10 H10A 118.0 . . ?
N2 C11 C7 123.9(6) . . ?
N2 C11 C12 117.4(6) . . ?
C7 C11 C12 118.7(6) . . ?
N1 C12 C4 120.8(6) . . ?
N1 C12 C11 118.5(5) . . ?
C4 C12 C11 120.7(6) . . ?
O7 C13 O6 126.3(5) . . ?
O7 C13 C13 116.2(6) . 2_755 ?
O6 C13 C13 117.5(6) . 2_755 ?
O7 C13 Eu1 167.3(4) . 2_755 ?
O6 C13 Eu1 41.0(3) . 2_755 ?
C13 C13 Eu1 76.5(4) 2_755 2_755 ?
O7 C13 Eu1 40.0(3) . . ?
O6 C13 Eu1 166.2(4) . . ?
C13 C13 Eu1 76.2(4) 2_755 . ?
Eu1 C13 Eu1 152.71(19) 2_755 . ?
O2 C14 O1 121.2(6) . . ?
O2 C14 C15 119.8(6) . . ?
O1 C14 C15 118.9(6) . . ?
O2 C14 Eu1 62.8(3) . . ?
O1 C14 Eu1 60.7(3) . . ?
C15 C14 Eu1 162.6(4) . . ?
C16 C15 C20 119.4(6) . . ?
C16 C15 C14 119.6(6) . . ?
C20 C15 C14 120.9(6) . . ?
C15 C16 C17 119.9(7) . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C18 C17 C16 120.0(7) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C18 C19 120.8(6) . . ?
C17 C18 O3 119.3(6) . . ?
C19 C18 O3 119.9(6) . . ?
C18 C19 C20 118.5(6) . . ?
C18 C19 H19A 120.7 . . ?
C20 C19 H19A 120.7 . . ?
C15 C20 C19 121.4(6) . . ?
C15 C20 H20A 119.3 . . ?
C19 C20 H20A 119.3 . . ?
C22 C21 C26 120.3(5) . . ?
C22 C21 O3 121.5(6) . . ?
C26 C21 O3 118.2(6) . . ?
C21 C22 C23 120.5(6) . . ?
C21 C22 H22A 119.7 . . ?
C23 C22 H22A 119.7 . . ?
C22 C23 C24 119.2(5) . . ?
C22 C23 H23A 120.4 . . ?
C24 C23 H23A 120.4 . . ?
C25 C24 C23 119.1(5) . . ?
C25 C24 C27 121.7(5) . . ?
C23 C24 C27 119.2(5) . . ?
C26 C25 C24 121.0(6) . . ?
C26 C25 H25A 119.5 . . ?
C24 C25 H25A 119.5 . . ?
C21 C26 C25 119.8(6) . . ?
C21 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
O4 C27 O5 125.1(5) . . ?
O4 C27 C24 118.0(5) . . ?
O5 C27 C24 116.9(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Eu1 O1 C14 91.6(4) 2_666 . . . ?
O5 Eu1 O1 C14 9.4(5) 1_654 . . . ?
O7 Eu1 O1 C14 -70.7(4) . . . . ?
O6 Eu1 O1 C14 -109.2(4) 2_755 . . . ?
O2 Eu1 O1 C14 9.6(3) . . . . ?
N1 Eu1 O1 C14 156.5(3) . . . . ?
N2 Eu1 O1 C14 -163.7(4) . . . . ?
C13 Eu1 O1 C14 -94.6(4) 2_755 . . . ?
C13 Eu1 O1 C14 -80.4(4) . . . . ?
O4 Eu1 O2 C14 -99.7(4) 2_666 . . . ?
O5 Eu1 O2 C14 170.2(4) 1_654 . . . ?
O7 Eu1 O2 C14 71.6(4) . . . . ?
O1 Eu1 O2 C14 -9.7(3) . . . . ?
O6 Eu1 O2 C14 102.2(4) 2_755 . . . ?
N1 Eu1 O2 C14 -112.2(4) . . . . ?
N2 Eu1 O2 C14 -1.3(4) . . . . ?
C13 Eu1 O2 C14 91.7(4) 2_755 . . . ?
C13 Eu1 O2 C14 79.9(4) . . . . ?
O4 Eu1 O7 C13 172.1(4) 2_666 . . . ?
O5 Eu1 O7 C13 71.2(5) 1_654 . . . ?
O1 Eu1 O7 C13 -149.5(5) . . . . ?
O6 Eu1 O7 C13 -1.6(5) 2_755 . . . ?
O2 Eu1 O7 C13 154.2(5) . . . . ?
N1 Eu1 O7 C13 -23.4(6) . . . . ?
N2 Eu1 O7 C13 -73.4(5) . . . . ?
C14 Eu1 O7 C13 -177.7(6) . . . . ?
C13 Eu1 O7 C13 -0.3(6) 2_755 . . . ?
O4 Eu1 N1 C1 -61.3(5) 2_666 . . . ?
O5 Eu1 N1 C1 28.3(5) 1_654 . . . ?
O7 Eu1 N1 C1 126.4(5) . . . . ?
O1 Eu1 N1 C1 -130.7(5) . . . . ?
O6 Eu1 N1 C1 105.2(5) 2_755 . . . ?
O2 Eu1 N1 C1 -48.5(6) . . . . ?
N2 Eu1 N1 C1 -174.8(5) . . . . ?
C14 Eu1 N1 C1 -108.6(5) . . . . ?
C13 Eu1 N1 C1 109.8(5) 2_755 . . . ?
C13 Eu1 N1 C1 117.9(5) . . . . ?
O4 Eu1 N1 C12 125.7(4) 2_666 . . . ?
O5 Eu1 N1 C12 -144.6(4) 1_654 . . . ?
O7 Eu1 N1 C12 -46.5(5) . . . . ?
O1 Eu1 N1 C12 56.4(5) . . . . ?
O6 Eu1 N1 C12 -67.8(4) 2_755 . . . ?
O2 Eu1 N1 C12 138.5(4) . . . . ?
N2 Eu1 N1 C12 12.3(4) . . . . ?
C14 Eu1 N1 C12 78.4(5) . . . . ?
C13 Eu1 N1 C12 -63.1(4) 2_755 . . . ?
C13 Eu1 N1 C12 -55.0(5) . . . . ?
O4 Eu1 N2 C10 114.7(6) 2_666 . . . ?
O5 Eu1 N2 C10 -138.1(6) 1_654 . . . ?
O7 Eu1 N2 C10 -38.3(6) . . . . ?
O1 Eu1 N2 C10 34.1(6) . . . . ?
O6 Eu1 N2 C10 -104.1(6) 2_755 . . . ?
O2 Eu1 N2 C10 27.2(7) . . . . ?
N1 Eu1 N2 C10 179.6(6) . . . . ?
C14 Eu1 N2 C10 26.6(6) . . . . ?
C13 Eu1 N2 C10 -84.0(6) 2_755 . . . ?
C13 Eu1 N2 C10 -57.1(6) . . . . ?
O4 Eu1 N2 C11 -78.9(5) 2_666 . . . ?
O5 Eu1 N2 C11 28.2(6) 1_654 . . . ?
O7 Eu1 N2 C11 128.0(5) . . . . ?
O1 Eu1 N2 C11 -159.5(5) . . . . ?
O6 Eu1 N2 C11 62.3(4) 2_755 . . . ?
O2 Eu1 N2 C11 -166.5(4) . . . . ?
N1 Eu1 N2 C11 -14.0(4) . . . . ?
C14 Eu1 N2 C11 -167.1(4) . . . . ?
C13 Eu1 N2 C11 82.3(5) 2_755 . . . ?
C13 Eu1 N2 C11 109.3(5) . . . . ?
C12 N1 C1 C2 3.4(9) . . . . ?
Eu1 N1 C1 C2 -169.7(5) . . . . ?
N1 C1 C2 C3 -2.9(11) . . . . ?
C1 C2 C3 C4 0.3(10) . . . . ?
C2 C3 C4 C12 1.5(10) . . . . ?
C2 C3 C4 C5 179.2(7) . . . . ?
C3 C4 C5 C6 -177.4(7) . . . . ?
C12 C4 C5 C6 0.4(10) . . . . ?
C4 C5 C6 C7 -4.0(12) . . . . ?
C5 C6 C7 C8 -174.1(8) . . . . ?
C5 C6 C7 C11 3.5(12) . . . . ?
C11 C7 C8 C9 1.4(12) . . . . ?
C6 C7 C8 C9 179.0(8) . . . . ?
C7 C8 C9 C10 -2.6(15) . . . . ?
C11 N2 C10 C9 -2.1(13) . . . . ?
Eu1 N2 C10 C9 164.6(7) . . . . ?
C8 C9 C10 N2 3.0(15) . . . . ?
C10 N2 C11 C7 0.8(10) . . . . ?
Eu1 N2 C11 C7 -166.3(5) . . . . ?
C10 N2 C11 C12 -178.1(6) . . . . ?
Eu1 N2 C11 C12 14.8(7) . . . . ?
C8 C7 C11 N2 -0.5(10) . . . . ?
C6 C7 C11 N2 -178.2(6) . . . . ?
C8 C7 C11 C12 178.4(6) . . . . ?
C6 C7 C11 C12 0.7(10) . . . . ?
C1 N1 C12 C4 -1.4(8) . . . . ?
Eu1 N1 C12 C4 172.0(4) . . . . ?
C1 N1 C12 C11 176.1(5) . . . . ?
Eu1 N1 C12 C11 -10.5(7) . . . . ?
C3 C4 C12 N1 -1.0(9) . . . . ?
C5 C4 C12 N1 -178.8(6) . . . . ?
C3 C4 C12 C11 -178.4(6) . . . . ?
C5 C4 C12 C11 3.7(9) . . . . ?
N2 C11 C12 N1 -2.8(8) . . . . ?
C7 C11 C12 N1 178.3(6) . . . . ?
N2 C11 C12 C4 174.7(5) . . . . ?
C7 C11 C12 C4 -4.2(9) . . . . ?
Eu1 O7 C13 O6 -177.3(5) . . . . ?
Eu1 O7 C13 C13 0.6(10) . . . 2_755 ?
Eu1 O7 C13 Eu1 178.9(19) . . . 2_755 ?
Eu1 O6 C13 O7 -178.7(5) 2_755 . . . ?
Eu1 O6 C13 C13 3.4(9) 2_755 . . 2_755 ?
Eu1 O6 C13 Eu1 174.1(16) 2_755 . . . ?
O4 Eu1 C13 O7 -22.4(12) 2_666 . . . ?
O5 Eu1 C13 O7 -109.9(5) 1_654 . . . ?
O1 Eu1 C13 O7 29.0(5) . . . . ?
O6 Eu1 C13 O7 178.0(6) 2_755 . . . ?
O2 Eu1 C13 O7 -24.4(5) . . . . ?
N1 Eu1 C13 O7 161.5(5) . . . . ?
N2 Eu1 C13 O7 105.3(5) . . . . ?
C14 Eu1 C13 O7 2.1(5) . . . . ?
C13 Eu1 C13 O7 179.5(9) 2_755 . . . ?
O4 Eu1 C13 O6 -13(3) 2_666 . . . ?
O5 Eu1 C13 O6 -100.8(19) 1_654 . . . ?
O7 Eu1 C13 O6 9.1(17) . . . . ?
O1 Eu1 C13 O6 38.0(19) . . . . ?
O6 Eu1 C13 O6 -172.9(19) 2_755 . . . ?
O2 Eu1 C13 O6 -15.4(19) . . . . ?
N1 Eu1 C13 O6 170.6(19) . . . . ?
N2 Eu1 C13 O6 114.4(19) . . . . ?
C14 Eu1 C13 O6 11.2(19) . . . . ?
C13 Eu1 C13 O6 -171(2) 2_755 . . . ?
O4 Eu1 C13 C13 158.1(7) 2_666 . . 2_755 ?
O5 Eu1 C13 C13 70.6(5) 1_654 . . 2_755 ?
O7 Eu1 C13 C13 -179.5(9) . . . 2_755 ?
O1 Eu1 C13 C13 -150.5(5) . . . 2_755 ?
O6 Eu1 C13 C13 -1.4(4) 2_755 . . 2_755 ?
O2 Eu1 C13 C13 156.1(5) . . . 2_755 ?
N1 Eu1 C13 C13 -18.0(5) . . . 2_755 ?
N2 Eu1 C13 C13 -74.1(5) . . . 2_755 ?
C14 Eu1 C13 C13 -177.3(5) . . . 2_755 ?
O4 Eu1 C13 Eu1 158.1(7) 2_666 . . 2_755 ?
O5 Eu1 C13 Eu1 70.6(5) 1_654 . . 2_755 ?
O7 Eu1 C13 Eu1 -179.5(9) . . . 2_755 ?
O1 Eu1 C13 Eu1 -150.5(5) . . . 2_755 ?
O6 Eu1 C13 Eu1 -1.4(4) 2_755 . . 2_755 ?
O2 Eu1 C13 Eu1 156.1(5) . . . 2_755 ?
N1 Eu1 C13 Eu1 -18.0(5) . . . 2_755 ?
N2 Eu1 C13 Eu1 -74.1(5) . . . 2_755 ?
C14 Eu1 C13 Eu1 -177.3(5) . . . 2_755 ?
C13 Eu1 C13 Eu1 0.0 2_755 . . 2_755 ?
Eu1 O2 C14 O1 17.6(6) . . . . ?
Eu1 O2 C14 C15 -160.5(5) . . . . ?
Eu1 O1 C14 O2 -18.0(6) . . . . ?
Eu1 O1 C14 C15 160.1(5) . . . . ?
O4 Eu1 C14 O2 76.9(4) 2_666 . . . ?
O5 Eu1 C14 O2 -10.6(4) 1_654 . . . ?
O7 Eu1 C14 O2 -98.1(4) . . . . ?
O1 Eu1 C14 O2 162.7(6) . . . . ?
O6 Eu1 C14 O2 -103.0(4) 2_755 . . . ?
N1 Eu1 C14 O2 122.1(4) . . . . ?
N2 Eu1 C14 O2 179.0(3) . . . . ?
C13 Eu1 C14 O2 -100.2(4) 2_755 . . . ?
C13 Eu1 C14 O2 -98.9(4) . . . . ?
O4 Eu1 C14 O1 -85.8(4) 2_666 . . . ?
O5 Eu1 C14 O1 -173.3(3) 1_654 . . . ?
O7 Eu1 C14 O1 99.1(4) . . . . ?
O6 Eu1 C14 O1 94.3(4) 2_755 . . . ?
O2 Eu1 C14 O1 -162.7(6) . . . . ?
N1 Eu1 C14 O1 -40.7(5) . . . . ?
N2 Eu1 C14 O1 16.2(4) . . . . ?
C13 Eu1 C14 O1 97.0(4) 2_755 . . . ?
C13 Eu1 C14 O1 98.3(4) . . . . ?
O4 Eu1 C14 C15 -179.7(16) 2_666 . . . ?
O5 Eu1 C14 C15 92.9(15) 1_654 . . . ?
O7 Eu1 C14 C15 5.3(15) . . . . ?
O1 Eu1 C14 C15 -93.8(16) . . . . ?
O6 Eu1 C14 C15 0.5(17) 2_755 . . . ?
O2 Eu1 C14 C15 103.4(16) . . . . ?
N1 Eu1 C14 C15 -134.5(14) . . . . ?
N2 Eu1 C14 C15 -77.6(16) . . . . ?
C13 Eu1 C14 C15 3.2(16) 2_755 . . . ?
C13 Eu1 C14 C15 4.5(15) . . . . ?
O2 C14 C15 C16 165.7(6) . . . . ?
O1 C14 C15 C16 -12.4(9) . . . . ?
Eu1 C14 C15 C16 71.6(17) . . . . ?
O2 C14 C15 C20 -11.9(9) . . . . ?
O1 C14 C15 C20 170.0(6) . . . . ?
Eu1 C14 C15 C20 -105.9(15) . . . . ?
C20 C15 C16 C17 -1.0(10) . . . . ?
C14 C15 C16 C17 -178.6(6) . . . . ?
C15 C16 C17 C18 0.9(11) . . . . ?
C16 C17 C18 C19 0.2(11) . . . . ?
C16 C17 C18 O3 176.6(6) . . . . ?
C21 O3 C18 C17 76.0(8) . . . . ?
C21 O3 C18 C19 -107.5(7) . . . . ?
C17 C18 C19 C20 -1.0(10) . . . . ?
O3 C18 C19 C20 -177.4(6) . . . . ?
C16 C15 C20 C19 0.2(10) . . . . ?
C14 C15 C20 C19 177.8(6) . . . . ?
C18 C19 C20 C15 0.8(11) . . . . ?
C18 O3 C21 C22 39.4(9) . . . . ?
C18 O3 C21 C26 -141.0(7) . . . . ?
C26 C21 C22 C23 -1.9(10) . . . . ?
O3 C21 C22 C23 177.6(6) . . . . ?
C21 C22 C23 C24 1.8(9) . . . . ?
C22 C23 C24 C25 -0.7(9) . . . . ?
C22 C23 C24 C27 177.7(5) . . . . ?
C23 C24 C25 C26 -0.3(10) . . . . ?
C27 C24 C25 C26 -178.7(6) . . . . ?
C22 C21 C26 C25 0.9(10) . . . . ?
O3 C21 C26 C25 -178.7(6) . . . . ?
C24 C25 C26 C21 0.2(10) . . . . ?
Eu1 O4 C27 O5 35(3) 2_666 . . . ?
Eu1 O4 C27 C24 -146(2) 2_666 . . . ?
Eu1 O5 C27 O4 -54.6(9) 1_456 . . . ?
Eu1 O5 C27 C24 127.1(5) 1_456 . . . ?
C25 C24 C27 O4 -175.1(6) . . . . ?
C23 C24 C27 O4 6.6(8) . . . . ?
C25 C24 C27 O5 3.4(8) . . . . ?
C23 C24 C27 O5 -174.9(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.144
_database_code_depnum_ccdc_archive 'CCDC 1009125'
#######################################################################
#
#                 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_130505a_1_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H16 N2 O7 Tb'
_chemical_formula_weight         639.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.4973(9)
_cell_length_b                   10.7315(9)
_cell_length_c                   11.7907(11)
_cell_angle_alpha                76.9920(10)
_cell_angle_beta                 83.050(2)
_cell_angle_gamma                66.0220(10)
_cell_volume                     1181.82(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             626
_exptl_absorpt_coefficient_mu    3.044
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7085
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         27.64
_reflns_number_total             5252
_reflns_number_gt                4735
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0525P)²+0.4372P] 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         5252
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0778
_refine_ls_wR_factor_gt          0.0748
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_restrained_S_all      0.880
_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
Tb1 Tb 0.990352(12) 0.249953(13) 0.097750(12) 0.02389(4) Uani 1 1 d . . .
O1 O 0.8463(2) 0.2376(2) 0.2704(2) 0.0376(6) Uani 1 1 d . . .
O2 O 0.7399(2) 0.3844(2) 0.1162(2) 0.0376(6) Uani 1 1 d . . .
O3 O 0.2291(2) 0.2794(3) 0.4059(2) 0.0474(6) Uani 1 1 d . . .
O4 O 0.0086(2) 0.5605(2) 0.8470(2) 0.0345(5) Uani 1 1 d . . .
O5 O -0.0302(2) 0.3689(2) 0.90914(19) 0.0344(5) Uani 1 1 d . . .
O6 O 0.8759(2) -0.0704(2) 0.0106(2) 0.0377(6) Uani 1 1 d . . .
O7 O 0.8721(2) 0.1063(2) 0.0829(2) 0.0431(6) Uani 1 1 d . . .
N1 N 1.2438(2) 0.2210(3) 0.0835(2) 0.0300(6) Uani 1 1 d . . .
N2 N 1.1504(3) 0.0473(3) 0.2405(3) 0.0377(7) Uani 1 1 d . . .
C1 C 1.2902(3) 0.3074(3) 0.0125(3) 0.0367(8) Uani 1 1 d . . .
H1A H 1.2252 0.3904 -0.0262 0.044 Uiso 1 1 calc R . .
C2 C 1.4321(4) 0.2821(4) -0.0086(4) 0.0471(10) Uani 1 1 d . . .
H2A H 1.4595 0.3456 -0.0618 0.057 Uiso 1 1 calc R . .
C3 C 1.5280(3) 0.1650(4) 0.0489(4) 0.0459(9) Uani 1 1 d . . .
H3A H 1.6224 0.1478 0.0371 0.055 Uiso 1 1 calc R . .
C4 C 1.4844(3) 0.0686(4) 0.1272(3) 0.0377(8) Uani 1 1 d . . .
C5 C 1.5791(4) -0.0598(4) 0.1890(4) 0.0496(10) Uani 1 1 d . . .
H5A H 1.6746 -0.0828 0.1776 0.060 Uiso 1 1 calc R . .
C6 C 1.5332(4) -0.1475(4) 0.2628(4) 0.0526(11) Uani 1 1 d . . .
H6A H 1.5975 -0.2306 0.3020 0.063 Uiso 1 1 calc R . .
C7 C 1.3872(4) -0.1169(4) 0.2834(4) 0.0467(10) Uani 1 1 d . . .
C8 C 1.3339(4) -0.2043(4) 0.3620(4) 0.0645(13) Uani 1 1 d . . .
H8A H 1.3938 -0.2903 0.4007 0.077 Uiso 1 1 calc R . .
C9 C 1.1936(5) -0.1622(4) 0.3810(4) 0.0666(14) Uani 1 1 d . . .
H9A H 1.1572 -0.2172 0.4358 0.080 Uiso 1 1 calc R . .
C10 C 1.1044(4) -0.0362(4) 0.3181(4) 0.0545(11) Uani 1 1 d . . .
H10A H 1.0086 -0.0098 0.3312 0.065 Uiso 1 1 calc R . .
C11 C 1.2903(3) 0.0096(3) 0.2234(3) 0.0353(8) Uani 1 1 d . . .
C12 C 1.3403(3) 0.1020(3) 0.1421(3) 0.0306(7) Uani 1 1 d . . .
C13 C 0.9270(3) 0.0105(3) 0.0272(3) 0.0279(7) Uani 1 1 d . . .
C14 C 0.7363(3) 0.3122(3) 0.2157(3) 0.0310(7) Uani 1 1 d . . .
C15 C 0.6007(3) 0.3096(3) 0.2675(3) 0.0326(7) Uani 1 1 d . . .
C16 C 0.5998(4) 0.2073(4) 0.3625(3) 0.0502(11) Uani 1 1 d . . .
H16A H 0.6836 0.1440 0.3954 0.060 Uiso 1 1 calc R . .
C17 C 0.4761(4) 0.1978(4) 0.4093(4) 0.0546(11) Uani 1 1 d . . .
H17A H 0.4761 0.1281 0.4726 0.065 Uiso 1 1 calc R . .
C18 C 0.3527(3) 0.2933(4) 0.3603(3) 0.0378(8) Uani 1 1 d . . .
C19 C 0.3515(4) 0.3924(4) 0.2658(4) 0.0480(10) Uani 1 1 d . . .
H19A H 0.2674 0.4546 0.2326 0.058 Uiso 1 1 calc R . .
C20 C 0.4756(3) 0.4007(4) 0.2189(3) 0.0448(10) Uani 1 1 d . . .
H20A H 0.4746 0.4686 0.1538 0.054 Uiso 1 1 calc R . .
C21 C 0.1798(3) 0.3227(3) 0.5098(3) 0.0331(7) Uani 1 1 d . . .
C22 C 0.1833(3) 0.4409(3) 0.5339(3) 0.0352(8) Uani 1 1 d . . .
H22A H 0.2241 0.4929 0.4803 0.042 Uiso 1 1 calc R . .
C23 C 0.1265(3) 0.4821(3) 0.6371(3) 0.0323(7) Uani 1 1 d . . .
H23A H 0.1276 0.5631 0.6521 0.039 Uiso 1 1 calc R . .
C24 C 0.0677(3) 0.4045(3) 0.7192(3) 0.0258(6) Uani 1 1 d . . .
C25 C 0.0655(3) 0.2843(3) 0.6945(3) 0.0341(7) Uani 1 1 d . . .
H25A H 0.0268 0.2308 0.7487 0.041 Uiso 1 1 calc R . .
C26 C 0.1204(3) 0.2448(3) 0.5906(3) 0.0388(8) Uani 1 1 d . . .
H26A H 0.1177 0.1651 0.5742 0.047 Uiso 1 1 calc R . .
C27 C 0.0107(3) 0.4486(3) 0.8327(3) 0.0274(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
Tb1 O4 2.275(2) 2_666 ?
Tb1 O5 2.288(2) 1_654 ?
Tb1 O7 2.383(2) . ?
Tb1 O1 2.397(2) . ?
Tb1 O6 2.407(2) 2_755 ?
Tb1 O2 2.441(2) . ?
Tb1 N1 2.539(2) . ?
Tb1 N2 2.540(3) . ?
Tb1 C14 2.750(3) . ?
O1 C14 1.259(4) . ?
O2 C14 1.258(4) . ?
O3 C21 1.375(4) . ?
O3 C18 1.395(4) . ?
O4 C27 1.242(4) . ?
O4 Tb1 2.275(2) 2_666 ?
O5 C27 1.259(4) . ?
O5 Tb1 2.288(2) 1_456 ?
O6 C13 1.249(4) . ?
O6 Tb1 2.407(2) 2_755 ?
O7 C13 1.245(4) . ?
N1 C1 1.311(4) . ?
N1 C12 1.362(4) . ?
N2 C10 1.322(5) . ?
N2 C11 1.358(4) . ?
C1 C2 1.402(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.343(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.408(5) . ?
C3 H3A 0.9300 . ?
C4 C12 1.404(4) . ?
C4 C5 1.424(5) . ?
C5 C6 1.332(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.433(5) . ?
C6 H6A 0.9300 . ?
C7 C8 1.400(6) . ?
C7 C11 1.413(5) . ?
C8 C9 1.359(6) . ?
C8 H8A 0.9300 . ?
C9 C10 1.394(5) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.431(5) . ?
C13 C13 1.536(6) 2_755 ?
C14 C15 1.488(4) . ?
C15 C20 1.377(4) . ?
C15 C16 1.383(5) . ?
C16 C17 1.382(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.378(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.353(5) . ?
C19 C20 1.382(5) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C22 1.377(5) . ?
C21 C26 1.385(5) . ?
C22 C23 1.372(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.387(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.395(4) . ?
C24 C27 1.495(4) . ?
C25 C26 1.371(5) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Tb1 O5 88.67(8) 2_666 1_654 ?
O4 Tb1 O7 150.10(8) 2_666 . ?
O5 Tb1 O7 97.99(9) 1_654 . ?
O4 Tb1 O1 83.84(8) 2_666 . ?
O5 Tb1 O1 138.98(7) 1_654 . ?
O7 Tb1 O1 72.01(8) . . ?
O4 Tb1 O6 142.48(8) 2_666 2_755 ?
O5 Tb1 O6 77.09(8) 1_654 2_755 ?
O7 Tb1 O6 67.15(7) . 2_755 ?
O1 Tb1 O6 128.93(8) . 2_755 ?
O4 Tb1 O2 79.78(8) 2_666 . ?
O5 Tb1 O2 85.11(8) 1_654 . ?
O7 Tb1 O2 71.86(8) . . ?
O1 Tb1 O2 53.88(7) . . ?
O6 Tb1 O2 132.01(8) 2_755 . ?
O4 Tb1 N1 74.22(8) 2_666 . ?
O5 Tb1 N1 87.97(8) 1_654 . ?
O7 Tb1 N1 134.81(8) . . ?
O1 Tb1 N1 127.79(8) . . ?
O6 Tb1 N1 70.79(8) 2_755 . ?
O2 Tb1 N1 153.22(8) . . ?
O4 Tb1 N2 103.45(9) 2_666 . ?
O5 Tb1 N2 144.68(8) 1_654 . ?
O7 Tb1 N2 87.82(9) . . ?
O1 Tb1 N2 75.94(8) . . ?
O6 Tb1 N2 73.23(9) 2_755 . ?
O2 Tb1 N2 129.34(8) . . ?
N1 Tb1 N2 64.55(9) . . ?
O4 Tb1 C14 84.85(9) 2_666 . ?
O5 Tb1 C14 112.03(9) 1_654 . ?
O7 Tb1 C14 65.59(8) . . ?
O1 Tb1 C14 27.23(8) . . ?
O6 Tb1 C14 132.66(9) 2_755 . ?
O2 Tb1 C14 27.21(8) . . ?
N1 Tb1 C14 150.84(10) . . ?
N2 Tb1 C14 102.13(9) . . ?
C14 O1 Tb1 92.21(19) . . ?
C14 O2 Tb1 90.22(17) . . ?
C21 O3 C18 115.8(3) . . ?
C27 O4 Tb1 171.3(2) . 2_666 ?
C27 O5 Tb1 145.4(2) . 1_456 ?
C13 O6 Tb1 119.48(18) . 2_755 ?
C13 O7 Tb1 120.31(19) . . ?
C1 N1 C12 117.3(3) . . ?
C1 N1 Tb1 123.4(2) . . ?
C12 N1 Tb1 118.8(2) . . ?
C10 N2 C11 118.4(3) . . ?
C10 N2 Tb1 122.2(2) . . ?
C11 N2 Tb1 118.4(2) . . ?
N1 C1 C2 123.8(3) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C12 C4 C3 117.3(3) . . ?
C12 C4 C5 119.5(3) . . ?
C3 C4 C5 123.1(3) . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5A 119.5 . . ?
C4 C5 H5A 119.5 . . ?
C5 C6 C7 121.6(3) . . ?
C5 C6 H6A 119.2 . . ?
C7 C6 H6A 119.2 . . ?
C8 C7 C11 117.5(3) . . ?
C8 C7 C6 123.7(3) . . ?
C11 C7 C6 118.7(4) . . ?
C9 C8 C7 119.3(4) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C8 C9 C10 119.8(4) . . ?
C8 C9 H9A 120.1 . . ?
C10 C9 H9A 120.1 . . ?
N2 C10 C9 122.6(4) . . ?
N2 C10 H10A 118.7 . . ?
C9 C10 H10A 118.7 . . ?
N2 C11 C7 122.1(3) . . ?
N2 C11 C12 118.5(3) . . ?
C7 C11 C12 119.4(3) . . ?
N1 C12 C4 122.7(3) . . ?
N1 C12 C11 117.7(3) . . ?
C4 C12 C11 119.6(3) . . ?
O7 C13 O6 127.0(3) . . ?
O7 C13 C13 116.7(3) . 2_755 ?
O6 C13 C13 116.4(3) . 2_755 ?
O2 C14 O1 121.1(3) . . ?
O2 C14 C15 119.5(3) . . ?
O1 C14 C15 119.3(3) . . ?
O2 C14 Tb1 62.57(15) . . ?
O1 C14 Tb1 60.56(16) . . ?
C15 C14 Tb1 163.1(2) . . ?
C20 C15 C16 118.5(3) . . ?
C20 C15 C14 121.8(3) . . ?
C16 C15 C14 119.5(3) . . ?
C17 C16 C15 121.0(3) . . ?
C17 C16 H16A 119.5 . . ?
C15 C16 H16A 119.5 . . ?
C18 C17 C16 118.8(4) . . ?
C18 C17 H17A 120.6 . . ?
C16 C17 H17A 120.6 . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 O3 120.6(3) . . ?
C17 C18 O3 118.1(3) . . ?
C18 C19 C20 119.7(3) . . ?
C18 C19 H19A 120.1 . . ?
C20 C19 H19A 120.1 . . ?
C15 C20 C19 120.8(3) . . ?
C15 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
O3 C21 C22 122.8(3) . . ?
O3 C21 C26 117.4(3) . . ?
C22 C21 C26 119.7(3) . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C22 C23 C24 120.8(3) . . ?
C22 C23 H23A 119.6 . . ?
C24 C23 H23A 119.6 . . ?
C23 C24 C25 118.8(3) . . ?
C23 C24 C27 120.0(3) . . ?
C25 C24 C27 121.2(3) . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C25 C26 C21 120.5(3) . . ?
C25 C26 H26A 119.8 . . ?
C21 C26 H26A 119.8 . . ?
O4 C27 O5 123.7(3) . . ?
O4 C27 C24 118.1(3) . . ?
O5 C27 C24 118.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Tb1 O1 C14 90.7(2) 2_666 . . . ?
O5 Tb1 O1 C14 9.9(3) 1_654 . . . ?
O7 Tb1 O1 C14 -71.4(2) . . . . ?
O6 Tb1 O1 C14 -109.5(2) 2_755 . . . ?
O2 Tb1 O1 C14 8.88(18) . . . . ?
N1 Tb1 O1 C14 155.26(18) . . . . ?
N2 Tb1 O1 C14 -163.7(2) . . . . ?
O4 Tb1 O2 C14 -98.7(2) 2_666 . . . ?
O5 Tb1 O2 C14 171.8(2) 1_654 . . . ?
O7 Tb1 O2 C14 71.7(2) . . . . ?
O1 Tb1 O2 C14 -8.89(19) . . . . ?
O6 Tb1 O2 C14 104.0(2) 2_755 . . . ?
N1 Tb1 O2 C14 -112.6(2) . . . . ?
N2 Tb1 O2 C14 0.4(2) . . . . ?
O4 Tb1 O7 C13 172.2(2) 2_666 . . . ?
O5 Tb1 O7 C13 70.8(2) 1_654 . . . ?
O1 Tb1 O7 C13 -150.1(3) . . . . ?
O6 Tb1 O7 C13 -1.5(2) 2_755 . . . ?
O2 Tb1 O7 C13 153.0(3) . . . . ?
N1 Tb1 O7 C13 -24.3(3) . . . . ?
N2 Tb1 O7 C13 -74.2(2) . . . . ?
C14 Tb1 O7 C13 -178.6(3) . . . . ?
O4 Tb1 N1 C1 -62.8(3) 2_666 . . . ?
O5 Tb1 N1 C1 26.4(3) 1_654 . . . ?
O7 Tb1 N1 C1 125.7(3) . . . . ?
O1 Tb1 N1 C1 -131.6(3) . . . . ?
O6 Tb1 N1 C1 103.5(3) 2_755 . . . ?
O2 Tb1 N1 C1 -48.5(4) . . . . ?
N2 Tb1 N1 C1 -176.5(3) . . . . ?
C14 Tb1 N1 C1 -108.5(3) . . . . ?
O4 Tb1 N1 C12 125.1(2) 2_666 . . . ?
O5 Tb1 N1 C12 -145.7(2) 1_654 . . . ?
O7 Tb1 N1 C12 -46.5(3) . . . . ?
O1 Tb1 N1 C12 56.2(3) . . . . ?
O6 Tb1 N1 C12 -68.7(2) 2_755 . . . ?
O2 Tb1 N1 C12 139.3(2) . . . . ?
N2 Tb1 N1 C12 11.4(2) . . . . ?
C14 Tb1 N1 C12 79.3(3) . . . . ?
O4 Tb1 N2 C10 114.1(3) 2_666 . . . ?
O5 Tb1 N2 C10 -138.7(3) 1_654 . . . ?
O7 Tb1 N2 C10 -37.9(3) . . . . ?
O1 Tb1 N2 C10 34.1(3) . . . . ?
O6 Tb1 N2 C10 -104.7(3) 2_755 . . . ?
O2 Tb1 N2 C10 26.4(4) . . . . ?
N1 Tb1 N2 C10 179.1(4) . . . . ?
C14 Tb1 N2 C10 26.6(3) . . . . ?
O4 Tb1 N2 C11 -77.3(3) 2_666 . . . ?
O5 Tb1 N2 C11 29.9(3) 1_654 . . . ?
O7 Tb1 N2 C11 130.7(3) . . . . ?
O1 Tb1 N2 C11 -157.3(3) . . . . ?
O6 Tb1 N2 C11 63.9(3) 2_755 . . . ?
O2 Tb1 N2 C11 -165.0(2) . . . . ?
N1 Tb1 N2 C11 -12.4(2) . . . . ?
C14 Tb1 N2 C11 -164.9(3) . . . . ?
C12 N1 C1 C2 2.0(5) . . . . ?
Tb1 N1 C1 C2 -170.3(3) . . . . ?
N1 C1 C2 C3 -2.1(6) . . . . ?
C1 C2 C3 C4 1.4(6) . . . . ?
C2 C3 C4 C12 -0.9(6) . . . . ?
C2 C3 C4 C5 178.0(4) . . . . ?
C12 C4 C5 C6 -1.6(6) . . . . ?
C3 C4 C5 C6 179.5(4) . . . . ?
C4 C5 C6 C7 0.0(7) . . . . ?
C5 C6 C7 C8 -178.6(5) . . . . ?
C5 C6 C7 C11 0.0(7) . . . . ?
C11 C7 C8 C9 -2.8(7) . . . . ?
C6 C7 C8 C9 175.8(5) . . . . ?
C7 C8 C9 C10 3.2(8) . . . . ?
C11 N2 C10 C9 -1.3(7) . . . . ?
Tb1 N2 C10 C9 167.2(4) . . . . ?
C8 C9 C10 N2 -1.2(8) . . . . ?
C10 N2 C11 C7 1.8(6) . . . . ?
Tb1 N2 C11 C7 -167.3(3) . . . . ?
C10 N2 C11 C12 -178.1(4) . . . . ?
Tb1 N2 C11 C12 12.9(4) . . . . ?
C8 C7 C11 N2 0.3(6) . . . . ?
C6 C7 C11 N2 -178.4(4) . . . . ?
C8 C7 C11 C12 -179.9(4) . . . . ?
C6 C7 C11 C12 1.4(6) . . . . ?
C1 N1 C12 C4 -1.4(5) . . . . ?
Tb1 N1 C12 C4 171.2(3) . . . . ?
C1 N1 C12 C11 177.5(3) . . . . ?
Tb1 N1 C12 C11 -9.8(4) . . . . ?
C3 C4 C12 N1 0.9(5) . . . . ?
C5 C4 C12 N1 -178.1(3) . . . . ?
C3 C4 C12 C11 -178.0(3) . . . . ?
C5 C4 C12 C11 3.0(5) . . . . ?
N2 C11 C12 N1 -2.1(5) . . . . ?
C7 C11 C12 N1 178.1(3) . . . . ?
N2 C11 C12 C4 176.9(3) . . . . ?
C7 C11 C12 C4 -3.0(5) . . . . ?
Tb1 O7 C13 O6 -178.5(2) . . . . ?
Tb1 O7 C13 C13 1.4(4) . . . 2_755 ?
Tb1 O6 C13 O7 -178.6(3) 2_755 . . . ?
Tb1 O6 C13 C13 1.5(4) 2_755 . . 2_755 ?
Tb1 O2 C14 O1 16.1(3) . . . . ?
Tb1 O2 C14 C15 -161.0(3) . . . . ?
Tb1 O1 C14 O2 -16.4(3) . . . . ?
Tb1 O1 C14 C15 160.6(3) . . . . ?
O4 Tb1 C14 O2 77.6(2) 2_666 . . . ?
O5 Tb1 C14 O2 -8.8(2) 1_654 . . . ?
O7 Tb1 C14 O2 -97.8(2) . . . . ?
O1 Tb1 C14 O2 164.2(3) . . . . ?
O6 Tb1 C14 O2 -101.4(2) 2_755 . . . ?
N1 Tb1 C14 O2 121.4(2) . . . . ?
N2 Tb1 C14 O2 -179.70(19) . . . . ?
O4 Tb1 C14 O1 -86.5(2) 2_666 . . . ?
O5 Tb1 C14 O1 -173.01(18) 1_654 . . . ?
O7 Tb1 C14 O1 98.1(2) . . . . ?
O6 Tb1 C14 O1 94.4(2) 2_755 . . . ?
O2 Tb1 C14 O1 -164.2(3) . . . . ?
N1 Tb1 C14 O1 -42.7(3) . . . . ?
N2 Tb1 C14 O1 16.1(2) . . . . ?
O4 Tb1 C14 C15 179.3(8) 2_666 . . . ?
O5 Tb1 C14 C15 92.8(8) 1_654 . . . ?
O7 Tb1 C14 C15 3.9(8) . . . . ?
O1 Tb1 C14 C15 -94.2(8) . . . . ?
O6 Tb1 C14 C15 0.2(8) 2_755 . . . ?
O2 Tb1 C14 C15 101.7(8) . . . . ?
N1 Tb1 C14 C15 -136.9(7) . . . . ?
N2 Tb1 C14 C15 -78.0(8) . . . . ?
O2 C14 C15 C20 -10.8(5) . . . . ?
O1 C14 C15 C20 172.1(3) . . . . ?
Tb1 C14 C15 C20 -103.3(8) . . . . ?
O2 C14 C15 C16 164.8(3) . . . . ?
O1 C14 C15 C16 -12.4(5) . . . . ?
Tb1 C14 C15 C16 72.2(9) . . . . ?
C20 C15 C16 C17 -1.1(6) . . . . ?
C14 C15 C16 C17 -176.8(4) . . . . ?
C15 C16 C17 C18 -0.7(7) . . . . ?
C16 C17 C18 C19 2.1(6) . . . . ?
C16 C17 C18 O3 177.8(4) . . . . ?
C21 O3 C18 C19 -107.4(4) . . . . ?
C21 O3 C18 C17 76.8(4) . . . . ?
C17 C18 C19 C20 -1.6(6) . . . . ?
O3 C18 C19 C20 -177.2(4) . . . . ?
C16 C15 C20 C19 1.6(6) . . . . ?
C14 C15 C20 C19 177.2(4) . . . . ?
C18 C19 C20 C15 -0.3(6) . . . . ?
C18 O3 C21 C22 40.3(4) . . . . ?
C18 O3 C21 C26 -141.9(3) . . . . ?
O3 C21 C22 C23 177.0(3) . . . . ?
C26 C21 C22 C23 -0.8(5) . . . . ?
C21 C22 C23 C24 1.3(5) . . . . ?
C22 C23 C24 C25 -0.8(5) . . . . ?
C22 C23 C24 C27 178.0(3) . . . . ?
C23 C24 C25 C26 -0.2(5) . . . . ?
C27 C24 C25 C26 -179.0(3) . . . . ?
C24 C25 C26 C21 0.7(5) . . . . ?
O3 C21 C26 C25 -178.1(3) . . . . ?
C22 C21 C26 C25 -0.2(5) . . . . ?
Tb1 O4 C27 O5 30.2(15) 2_666 . . . ?
Tb1 O4 C27 C24 -148.5(12) 2_666 . . . ?
Tb1 O5 C27 O4 -53.2(5) 1_456 . . . ?
Tb1 O5 C27 C24 125.5(3) 1_456 . . . ?
C23 C24 C27 O4 5.1(4) . . . . ?
C25 C24 C27 O4 -176.1(3) . . . . ?
C23 C24 C27 O5 -173.6(3) . . . . ?
C25 C24 C27 O5 5.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.953
_diffrn_reflns_theta_full        27.64
_diffrn_measured_fraction_theta_full 0.953
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.113
_database_code_depnum_ccdc_archive 'CCDC 1009126'
#######################################################################
#
#                 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_130505e_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H16 Gd N2 O7'
_chemical_formula_weight         637.67

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.5261(12)
_cell_length_b                   10.7578(13)
_cell_length_c                   11.8168(13)
_cell_angle_alpha                76.911(2)
_cell_angle_beta                 83.003(2)
_cell_angle_gamma                65.981(2)
_cell_volume                     1189.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624
_exptl_absorpt_coefficient_mu    2.839
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5939
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_sigmaI/netI    0.1186
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4163
_reflns_number_gt                3083
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0525P)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         4163
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1228
_refine_ls_wR_factor_gt          0.1069
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_restrained_S_all      0.909
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.003

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
Gd1 Gd 0.99003(4) 0.25009(4) 0.09840(3) 0.02936(10) Uani 1 1 d . . .
O1 O 0.8440(5) 0.2372(6) 0.2707(4) 0.0460(15) Uani 1 1 d . . .
O2 O 0.7380(5) 0.3844(5) 0.1169(4) 0.0444(15) Uani 1 1 d . . .
O3 O 0.2286(5) 0.2783(6) 0.4059(4) 0.0525(15) Uani 1 1 d . . .
O4 O 0.0091(5) 0.5595(5) 0.8467(4) 0.0397(13) Uani 1 1 d . . .
O5 O -0.0318(5) 0.3695(5) 0.9076(4) 0.0419(14) Uani 1 1 d . . .
O6 O 0.8744(5) -0.0675(5) 0.0080(4) 0.0438(14) Uani 1 1 d . . .
O7 O 0.8720(5) 0.1068(5) 0.0823(5) 0.0499(14) Uani 1 1 d . . .
N1 N 1.2450(6) 0.2192(6) 0.0853(5) 0.0341(15) Uani 1 1 d . . .
N2 N 1.1515(6) 0.0480(6) 0.2413(5) 0.0445(17) Uani 1 1 d . . .
C1 C 1.2914(7) 0.3075(8) 0.0130(7) 0.043(2) Uani 1 1 d . . .
H1A H 1.2261 0.3900 -0.0256 0.051 Uiso 1 1 calc R . .
C2 C 1.4320(8) 0.2835(9) -0.0083(7) 0.055(2) Uani 1 1 d . . .
H2A H 1.4593 0.3483 -0.0595 0.065 Uiso 1 1 calc R . .
C3 C 1.5276(8) 0.1632(8) 0.0477(7) 0.049(2) Uani 1 1 d . . .
H3A H 1.6220 0.1436 0.0337 0.059 Uiso 1 1 calc R . .
C4 C 1.4847(7) 0.0688(8) 0.1262(7) 0.044(2) Uani 1 1 d . . .
C5 C 1.5774(8) -0.0570(9) 0.1895(7) 0.057(3) Uani 1 1 d . . .
H5A H 1.6725 -0.0784 0.1796 0.068 Uiso 1 1 calc R . .
C6 C 1.5333(9) -0.1472(9) 0.2638(7) 0.060(3) Uani 1 1 d . . .
H6A H 1.5980 -0.2306 0.3019 0.072 Uiso 1 1 calc R . .
C7 C 1.3863(8) -0.1160(9) 0.2850(7) 0.054(2) Uani 1 1 d . . .
C8 C 1.3356(10) -0.2046(10) 0.3621(9) 0.076(3) Uani 1 1 d . . .
H8A H 1.3962 -0.2909 0.3995 0.092 Uiso 1 1 calc R . .
C9 C 1.1940(9) -0.1623(10) 0.3821(9) 0.076(3) Uani 1 1 d . . .
H9A H 1.1575 -0.2172 0.4367 0.091 Uiso 1 1 calc R . .
C10 C 1.1065(9) -0.0360(9) 0.3194(8) 0.061(3) Uani 1 1 d . . .
H10A H 1.0110 -0.0089 0.3331 0.074 Uiso 1 1 calc R . .
C11 C 1.2919(8) 0.0086(8) 0.2261(7) 0.045(2) Uani 1 1 d . . .
C12 C 1.3396(7) 0.1014(7) 0.1431(6) 0.0326(18) Uani 1 1 d . . .
C13 C 0.9273(6) 0.0121(7) 0.0257(6) 0.0305(18) Uani 1 1 d . . .
C14 C 0.7360(7) 0.3114(7) 0.2154(7) 0.038(2) Uani 1 1 d . . .
C15 C 0.6003(7) 0.3086(7) 0.2680(6) 0.0330(18) Uani 1 1 d . . .
C16 C 0.5979(7) 0.2088(8) 0.3613(7) 0.045(2) Uani 1 1 d . . .
H16A H 0.6810 0.1452 0.3949 0.054 Uiso 1 1 calc R . .
C17 C 0.4739(8) 0.2009(9) 0.4069(7) 0.060(3) Uani 1 1 d . . .
H17A H 0.4743 0.1310 0.4700 0.072 Uiso 1 1 calc R . .
C18 C 0.3525(7) 0.2929(8) 0.3610(7) 0.043(2) Uani 1 1 d . . .
C19 C 0.3499(8) 0.3919(9) 0.2666(7) 0.053(2) Uani 1 1 d . . .
H19A H 0.2662 0.4542 0.2332 0.064 Uiso 1 1 calc R . .
C20 C 0.4759(8) 0.3983(8) 0.2205(7) 0.048(2) Uani 1 1 d . . .
H20A H 0.4753 0.4659 0.1553 0.057 Uiso 1 1 calc R . .
C21 C 0.1793(7) 0.3218(8) 0.5103(6) 0.037(2) Uani 1 1 d . . .
C22 C 0.1847(7) 0.4389(8) 0.5345(6) 0.041(2) Uani 1 1 d . . .
H22A H 0.2270 0.4898 0.4814 0.049 Uiso 1 1 calc R . .
C23 C 0.1270(7) 0.4806(7) 0.6380(6) 0.0364(19) Uani 1 1 d . . .
H23A H 0.1289 0.5606 0.6539 0.044 Uiso 1 1 calc R . .
C24 C 0.0671(7) 0.4042(6) 0.7173(5) 0.0261(17) Uani 1 1 d . . .
C25 C 0.0673(7) 0.2861(8) 0.6920(7) 0.041(2) Uani 1 1 d . . .
H25A H 0.0298 0.2323 0.7469 0.049 Uiso 1 1 calc R . .
C26 C 0.1201(7) 0.2444(7) 0.5898(6) 0.0370(19) Uani 1 1 d . . .
H26A H 0.1164 0.1651 0.5740 0.044 Uiso 1 1 calc R . .
C27 C 0.0107(7) 0.4482(8) 0.8316(6) 0.0345(19) 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
Gd1 O4 2.289(5) 2_666 ?
Gd1 O5 2.315(5) 1_654 ?
Gd1 O7 2.389(5) . ?
Gd1 O1 2.410(5) . ?
Gd1 O6 2.424(5) 2_755 ?
Gd1 O2 2.461(5) . ?
Gd1 N1 2.556(5) . ?
Gd1 N2 2.549(6) . ?
Gd1 C14 2.752(7) . ?
O1 C14 1.250(8) . ?
O2 C14 1.252(8) . ?
O3 C21 1.385(8) . ?
O3 C18 1.402(9) . ?
O4 C27 1.243(9) . ?
O4 Gd1 2.289(5) 2_666 ?
O5 C27 1.260(9) . ?
O5 Gd1 2.315(5) 1_456 ?
O6 C13 1.259(9) . ?
O6 Gd1 2.424(5) 2_755 ?
O7 C13 1.247(8) . ?
N1 C1 1.334(9) . ?
N1 C12 1.346(8) . ?
N2 C10 1.325(10) . ?
N2 C11 1.362(9) . ?
C1 C2 1.395(10) . ?
C1 H1A 0.9300 . ?
C2 C3 1.357(10) . ?
C2 H2A 0.9300 . ?
C3 C4 1.393(11) . ?
C3 H3A 0.9300 . ?
C4 C12 1.420(10) . ?
C4 C5 1.410(10) . ?
C5 C6 1.345(12) . ?
C5 H5A 0.9300 . ?
C6 C7 1.445(12) . ?
C6 H6A 0.9300 . ?
C7 C8 1.387(13) . ?
C7 C11 1.389(10) . ?
C8 C9 1.377(12) . ?
C8 H8A 0.9300 . ?
C9 C10 1.391(12) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.433(10) . ?
C13 C13 1.516(12) 2_755 ?
C14 C15 1.497(10) . ?
C15 C16 1.359(10) . ?
C15 C20 1.366(10) . ?
C16 C17 1.378(11) . ?
C16 H16A 0.9300 . ?
C17 C18 1.343(10) . ?
C17 H17A 0.9300 . ?
C18 C19 1.352(11) . ?
C19 C20 1.394(10) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C22 1.377(11) . ?
C21 C26 1.375(10) . ?
C22 C23 1.383(9) . ?
C22 H22A 0.9300 . ?
C23 C24 1.371(9) . ?
C23 H23A 0.9300 . ?
C24 C25 1.369(10) . ?
C24 C27 1.505(9) . ?
C25 C26 1.360(10) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Gd1 O5 88.90(18) 2_666 1_654 ?
O4 Gd1 O7 150.30(17) 2_666 . ?
O5 Gd1 O7 97.19(19) 1_654 . ?
O4 Gd1 O1 84.31(18) 2_666 . ?
O5 Gd1 O1 138.46(16) 1_654 . ?
O7 Gd1 O1 71.86(18) . . ?
O4 Gd1 O6 142.56(17) 2_666 2_755 ?
O5 Gd1 O6 77.72(17) 1_654 2_755 ?
O7 Gd1 O6 66.89(16) . 2_755 ?
O1 Gd1 O6 128.16(18) . 2_755 ?
O4 Gd1 O2 80.03(18) 2_666 . ?
O5 Gd1 O2 84.96(16) 1_654 . ?
O7 Gd1 O2 71.65(17) . . ?
O1 Gd1 O2 53.50(16) . . ?
O6 Gd1 O2 132.16(17) 2_755 . ?
O4 Gd1 N1 74.41(18) 2_666 . ?
O5 Gd1 N1 88.74(17) 1_654 . ?
O7 Gd1 N1 134.50(17) . . ?
O1 Gd1 N1 127.97(18) . . ?
O6 Gd1 N1 70.54(17) 2_755 . ?
O2 Gd1 N1 153.77(18) . . ?
O4 Gd1 N2 103.21(19) 2_666 . ?
O5 Gd1 N2 144.63(18) 1_654 . ?
O7 Gd1 N2 88.49(19) . . ?
O1 Gd1 N2 76.43(18) . . ?
O6 Gd1 N2 72.55(19) 2_755 . ?
O2 Gd1 N2 129.52(18) . . ?
N1 Gd1 N2 63.69(19) . . ?
O4 Gd1 C14 85.2(2) 2_666 . ?
O5 Gd1 C14 111.7(2) 1_654 . ?
O7 Gd1 C14 65.5(2) . . ?
O1 Gd1 C14 26.99(18) . . ?
O6 Gd1 C14 132.2(2) 2_755 . ?
O2 Gd1 C14 27.06(18) . . ?
N1 Gd1 C14 151.0(2) . . ?
N2 Gd1 C14 102.5(2) . . ?
C14 O1 Gd1 91.9(4) . . ?
C14 O2 Gd1 89.5(4) . . ?
C21 O3 C18 115.1(6) . . ?
C27 O4 Gd1 171.9(5) . 2_666 ?
C27 O5 Gd1 144.4(5) . 1_456 ?
C13 O6 Gd1 119.1(4) . 2_755 ?
C13 O7 Gd1 120.0(4) . . ?
C1 N1 C12 117.8(6) . . ?
C1 N1 Gd1 122.7(4) . . ?
C12 N1 Gd1 119.0(4) . . ?
C10 N2 C11 117.0(7) . . ?
C10 N2 Gd1 122.3(5) . . ?
C11 N2 Gd1 119.7(5) . . ?
N1 C1 C2 124.0(7) . . ?
N1 C1 H1A 118.0 . . ?
C2 C1 H1A 118.0 . . ?
C3 C2 C1 118.2(8) . . ?
C3 C2 H2A 120.9 . . ?
C1 C2 H2A 120.9 . . ?
C2 C3 C4 120.1(7) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C3 C4 C12 118.1(6) . . ?
C3 C4 C5 123.5(7) . . ?
C12 C4 C5 118.4(7) . . ?
C6 C5 C4 122.4(8) . . ?
C6 C5 H5A 118.8 . . ?
C4 C5 H5A 118.8 . . ?
C5 C6 C7 120.6(7) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C8 C7 C11 118.7(8) . . ?
C8 C7 C6 122.8(8) . . ?
C11 C7 C6 118.5(8) . . ?
C9 C8 C7 118.8(8) . . ?
C9 C8 H8A 120.6 . . ?
C7 C8 H8A 120.6 . . ?
C8 C9 C10 118.9(9) . . ?
C8 C9 H9A 120.6 . . ?
C10 C9 H9A 120.6 . . ?
N2 C10 C9 123.8(8) . . ?
N2 C10 H10A 118.1 . . ?
C9 C10 H10A 118.1 . . ?
N2 C11 C7 122.8(8) . . ?
N2 C11 C12 116.6(6) . . ?
C7 C11 C12 120.5(7) . . ?
N1 C12 C4 121.7(6) . . ?
N1 C12 C11 118.8(6) . . ?
C4 C12 C11 119.4(6) . . ?
O7 C13 O6 126.0(6) . . ?
O7 C13 C13 117.7(8) . 2_755 ?
O6 C13 C13 116.3(8) . 2_755 ?
O2 C14 O1 122.5(7) . . ?
O2 C14 C15 119.1(6) . . ?
O1 C14 C15 118.4(7) . . ?
O2 C14 Gd1 63.4(4) . . ?
O1 C14 Gd1 61.1(4) . . ?
C15 C14 Gd1 163.6(5) . . ?
C16 C15 C20 117.5(7) . . ?
C16 C15 C14 120.3(6) . . ?
C20 C15 C14 122.1(7) . . ?
C15 C16 C17 120.8(7) . . ?
C15 C16 H16A 119.6 . . ?
C17 C16 H16A 119.6 . . ?
C18 C17 C16 120.7(8) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C17 C18 C19 120.6(7) . . ?
C17 C18 O3 119.3(7) . . ?
C19 C18 O3 119.9(7) . . ?
C18 C19 C20 118.3(7) . . ?
C18 C19 H19A 120.9 . . ?
C20 C19 H19A 120.9 . . ?
C15 C20 C19 122.1(7) . . ?
C15 C20 H20A 119.0 . . ?
C19 C20 H20A 119.0 . . ?
C22 C21 C26 120.3(7) . . ?
C22 C21 O3 122.7(7) . . ?
C26 C21 O3 116.9(7) . . ?
C21 C22 C23 119.7(7) . . ?
C21 C22 H22A 120.2 . . ?
C23 C22 H22A 120.2 . . ?
C22 C23 C24 120.2(7) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C25 C24 C23 118.5(6) . . ?
C25 C24 C27 122.2(6) . . ?
C23 C24 C27 119.2(6) . . ?
C26 C25 C24 122.6(7) . . ?
C26 C25 H25A 118.7 . . ?
C24 C25 H25A 118.7 . . ?
C21 C26 C25 118.6(7) . . ?
C21 C26 H26A 120.7 . . ?
C25 C26 H26A 120.7 . . ?
O4 C27 O5 123.3(7) . . ?
O4 C27 C24 118.5(6) . . ?
O5 C27 C24 118.2(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Gd1 O1 C14 90.6(5) 2_666 . . . ?
O5 Gd1 O1 C14 8.8(6) 1_654 . . . ?
O7 Gd1 O1 C14 -71.4(5) . . . . ?
O6 Gd1 O1 C14 -109.9(5) 2_755 . . . ?
O2 Gd1 O1 C14 8.8(4) . . . . ?
N1 Gd1 O1 C14 155.8(4) . . . . ?
N2 Gd1 O1 C14 -164.3(5) . . . . ?
O4 Gd1 O2 C14 -99.1(5) 2_666 . . . ?
O5 Gd1 O2 C14 171.1(5) 1_654 . . . ?
O7 Gd1 O2 C14 71.8(5) . . . . ?
O1 Gd1 O2 C14 -8.8(4) . . . . ?
O6 Gd1 O2 C14 102.7(5) 2_755 . . . ?
N1 Gd1 O2 C14 -112.1(5) . . . . ?
N2 Gd1 O2 C14 -0.1(6) . . . . ?
O4 Gd1 O7 C13 170.9(4) 2_666 . . . ?
O5 Gd1 O7 C13 70.4(5) 1_654 . . . ?
O1 Gd1 O7 C13 -150.7(5) . . . . ?
O6 Gd1 O7 C13 -2.9(5) 2_755 . . . ?
O2 Gd1 O7 C13 152.7(5) . . . . ?
N1 Gd1 O7 C13 -24.9(6) . . . . ?
N2 Gd1 O7 C13 -74.5(5) . . . . ?
C14 Gd1 O7 C13 -179.0(6) . . . . ?
O4 Gd1 N1 C1 -62.5(6) 2_666 . . . ?
O5 Gd1 N1 C1 26.7(6) 1_654 . . . ?
O7 Gd1 N1 C1 125.6(6) . . . . ?
O1 Gd1 N1 C1 -132.1(6) . . . . ?
O6 Gd1 N1 C1 104.1(6) 2_755 . . . ?
O2 Gd1 N1 C1 -49.2(8) . . . . ?
N2 Gd1 N1 C1 -176.2(6) . . . . ?
C14 Gd1 N1 C1 -109.5(6) . . . . ?
O4 Gd1 N1 C12 125.6(5) 2_666 . . . ?
O5 Gd1 N1 C12 -145.2(5) 1_654 . . . ?
O7 Gd1 N1 C12 -46.3(6) . . . . ?
O1 Gd1 N1 C12 56.0(6) . . . . ?
O6 Gd1 N1 C12 -67.8(5) 2_755 . . . ?
O2 Gd1 N1 C12 138.9(5) . . . . ?
N2 Gd1 N1 C12 11.9(5) . . . . ?
C14 Gd1 N1 C12 78.6(7) . . . . ?
O4 Gd1 N2 C10 114.2(7) 2_666 . . . ?
O5 Gd1 N2 C10 -138.5(6) 1_654 . . . ?
O7 Gd1 N2 C10 -38.2(7) . . . . ?
O1 Gd1 N2 C10 33.5(7) . . . . ?
O6 Gd1 N2 C10 -104.4(7) 2_755 . . . ?
O2 Gd1 N2 C10 26.4(8) . . . . ?
N1 Gd1 N2 C10 179.2(7) . . . . ?
C14 Gd1 N2 C10 26.3(7) . . . . ?
O4 Gd1 N2 C11 -77.2(6) 2_666 . . . ?
O5 Gd1 N2 C11 30.0(8) 1_654 . . . ?
O7 Gd1 N2 C11 130.4(6) . . . . ?
O1 Gd1 N2 C11 -157.9(6) . . . . ?
O6 Gd1 N2 C11 64.2(6) 2_755 . . . ?
O2 Gd1 N2 C11 -165.1(5) . . . . ?
N1 Gd1 N2 C11 -12.3(5) . . . . ?
C14 Gd1 N2 C11 -165.2(6) . . . . ?
C12 N1 C1 C2 1.6(12) . . . . ?
Gd1 N1 C1 C2 -170.5(6) . . . . ?
N1 C1 C2 C3 0.0(13) . . . . ?
C1 C2 C3 C4 -1.5(13) . . . . ?
C2 C3 C4 C12 1.4(12) . . . . ?
C2 C3 C4 C5 -178.7(9) . . . . ?
C3 C4 C5 C6 -179.1(9) . . . . ?
C12 C4 C5 C6 0.8(13) . . . . ?
C4 C5 C6 C7 -2.2(14) . . . . ?
C5 C6 C7 C8 -179.0(10) . . . . ?
C5 C6 C7 C11 0.6(14) . . . . ?
C11 C7 C8 C9 -3.6(15) . . . . ?
C6 C7 C8 C9 176.0(9) . . . . ?
C7 C8 C9 C10 3.7(16) . . . . ?
C11 N2 C10 C9 -2.5(14) . . . . ?
Gd1 N2 C10 C9 166.4(8) . . . . ?
C8 C9 C10 N2 -0.7(17) . . . . ?
C10 N2 C11 C7 2.6(12) . . . . ?
Gd1 N2 C11 C7 -166.6(6) . . . . ?
C10 N2 C11 C12 -178.8(8) . . . . ?
Gd1 N2 C11 C12 12.1(9) . . . . ?
C8 C7 C11 N2 0.4(14) . . . . ?
C6 C7 C11 N2 -179.2(8) . . . . ?
C8 C7 C11 C12 -178.1(9) . . . . ?
C6 C7 C11 C12 2.3(13) . . . . ?
C1 N1 C12 C4 -1.6(11) . . . . ?
Gd1 N1 C12 C4 170.7(5) . . . . ?
C1 N1 C12 C11 176.6(7) . . . . ?
Gd1 N1 C12 C11 -11.1(9) . . . . ?
C3 C4 C12 N1 0.2(11) . . . . ?
C5 C4 C12 N1 -179.7(7) . . . . ?
C3 C4 C12 C11 -178.0(7) . . . . ?
C5 C4 C12 C11 2.1(11) . . . . ?
N2 C11 C12 N1 -0.5(11) . . . . ?
C7 C11 C12 N1 178.1(7) . . . . ?
N2 C11 C12 C4 177.7(7) . . . . ?
C7 C11 C12 C4 -3.6(12) . . . . ?
Gd1 O7 C13 O6 -177.9(5) . . . . ?
Gd1 O7 C13 C13 3.2(10) . . . 2_755 ?
Gd1 O6 C13 O7 -177.3(5) 2_755 . . . ?
Gd1 O6 C13 C13 1.7(10) 2_755 . . 2_755 ?
Gd1 O2 C14 O1 16.4(8) . . . . ?
Gd1 O2 C14 C15 -161.6(6) . . . . ?
Gd1 O1 C14 O2 -16.7(8) . . . . ?
Gd1 O1 C14 C15 161.3(6) . . . . ?
O4 Gd1 C14 O2 77.4(5) 2_666 . . . ?
O5 Gd1 C14 O2 -9.5(5) 1_654 . . . ?
O7 Gd1 C14 O2 -97.6(5) . . . . ?
O1 Gd1 C14 O2 164.3(8) . . . . ?
O6 Gd1 C14 O2 -102.5(5) 2_755 . . . ?
N1 Gd1 C14 O2 122.4(5) . . . . ?
N2 Gd1 C14 O2 179.9(4) . . . . ?
O4 Gd1 C14 O1 -86.9(5) 2_666 . . . ?
O5 Gd1 C14 O1 -173.8(4) 1_654 . . . ?
O7 Gd1 C14 O1 98.1(5) . . . . ?
O6 Gd1 C14 O1 93.3(5) 2_755 . . . ?
O2 Gd1 C14 O1 -164.3(8) . . . . ?
N1 Gd1 C14 O1 -41.8(7) . . . . ?
N2 Gd1 C14 O1 15.6(5) . . . . ?
O4 Gd1 C14 C15 -179.6(18) 2_666 . . . ?
O5 Gd1 C14 C15 93.5(18) 1_654 . . . ?
O7 Gd1 C14 C15 5.4(18) . . . . ?
O1 Gd1 C14 C15 -92.7(19) . . . . ?
O6 Gd1 C14 C15 0.5(19) 2_755 . . . ?
O2 Gd1 C14 C15 103.0(19) . . . . ?
N1 Gd1 C14 C15 -134.6(17) . . . . ?
N2 Gd1 C14 C15 -77.1(18) . . . . ?
O2 C14 C15 C16 165.4(7) . . . . ?
O1 C14 C15 C16 -12.6(11) . . . . ?
Gd1 C14 C15 C16 71(2) . . . . ?
O2 C14 C15 C20 -10.0(12) . . . . ?
O1 C14 C15 C20 171.9(8) . . . . ?
Gd1 C14 C15 C20 -104.4(18) . . . . ?
C20 C15 C16 C17 -1.0(12) . . . . ?
C14 C15 C16 C17 -176.7(8) . . . . ?
C15 C16 C17 C18 -1.1(14) . . . . ?
C16 C17 C18 C19 2.6(14) . . . . ?
C16 C17 C18 O3 177.1(8) . . . . ?
C21 O3 C18 C17 77.4(10) . . . . ?
C21 O3 C18 C19 -107.9(8) . . . . ?
C17 C18 C19 C20 -1.9(14) . . . . ?
O3 C18 C19 C20 -176.4(7) . . . . ?
C16 C15 C20 C19 1.7(13) . . . . ?
C14 C15 C20 C19 177.2(8) . . . . ?
C18 C19 C20 C15 -0.2(13) . . . . ?
C18 O3 C21 C22 39.5(9) . . . . ?
C18 O3 C21 C26 -142.2(7) . . . . ?
C26 C21 C22 C23 -1.7(10) . . . . ?
O3 C21 C22 C23 176.6(6) . . . . ?
C21 C22 C23 C24 1.3(10) . . . . ?
C22 C23 C24 C25 0.7(10) . . . . ?
C22 C23 C24 C27 177.3(6) . . . . ?
C23 C24 C25 C26 -2.4(10) . . . . ?
C27 C24 C25 C26 -178.8(6) . . . . ?
C22 C21 C26 C25 0.1(10) . . . . ?
O3 C21 C26 C25 -178.3(6) . . . . ?
C24 C25 C26 C21 2.0(10) . . . . ?
Gd1 O4 C27 O5 30(4) 2_666 . . . ?
Gd1 O4 C27 C24 -150(3) 2_666 . . . ?
Gd1 O5 C27 O4 -54.0(11) 1_456 . . . ?
Gd1 O5 C27 C24 125.6(7) 1_456 . . . ?
C25 C24 C27 O4 -177.3(6) . . . . ?
C23 C24 C27 O4 6.3(9) . . . . ?
C25 C24 C27 O5 3.1(9) . . . . ?
C23 C24 C27 O5 -173.3(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.821
_refine_diff_density_min         -1.389
_refine_diff_density_rms         0.171
_database_code_depnum_ccdc_archive 'CCDC 1009127'
