# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global

_journal_coden_Cambridge         222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Marius Andruh'
'Jean-Pierre Costes'
'Ruxandra Gheorghe'
'Augustin M. Madalan'
'Wolfgang Wernsdorfer'

_publ_contact_author_name        'Marius Andruh'
_publ_contact_author_email       MARIUS.ANDRUH@DNT.RO

_publ_section_title              
;
A chiral heterotrimetallic 3d-3d'-4f single
chain magnet constructed from anisotropic high-spin 3d-4f nodes
and paramagnetic spacers
;

# Attachment 'Crystal1.cif'

data_mam90
_database_code_depnum_ccdc_archive 'CCDC 757237'
#TrackingRef 'Crystal1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H20 Cu Fe N8 O11 Tb'
_chemical_formula_weight         886.80

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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           Orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   12.9874(10)
_cell_length_b                   15.0728(11)
_cell_length_c                   17.0321(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3334.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8647
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1736
_exptl_absorpt_coefficient_mu    3.225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6080
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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            29540
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.84
_diffrn_reflns_theta_max         30.21
_reflns_number_total             9744
_reflns_number_gt                7474
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       KappaCCD
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'Denzo and Scalepak'
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0175P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.002(9)
_refine_ls_number_reflns         9744
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0763
_refine_ls_wR_factor_gt          0.0699
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.004
_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 0.5655(3) 0.3999(4) 0.7348(3) 0.0434(13) Uani 1 1 d . . .
H1A H 0.5952 0.3551 0.7680 0.065 Uiso 1 1 calc R . .
H1B H 0.6141 0.4472 0.7276 0.065 Uiso 1 1 calc R . .
H1C H 0.5487 0.3744 0.6848 0.065 Uiso 1 1 calc R . .
C2 C 0.4229(4) 0.5004(3) 0.7296(3) 0.0257(9) Uani 1 1 d . . .
C3 C 0.4554(4) 0.5327(3) 0.6586(3) 0.0339(12) Uani 1 1 d . . .
H3 H 0.5163 0.5122 0.6363 0.041 Uiso 1 1 calc R . .
C4 C 0.3958(4) 0.5970(4) 0.6197(3) 0.0373(11) Uani 1 1 d . . .
H4 H 0.4181 0.6202 0.5720 0.045 Uiso 1 1 calc R . .
C5 C 0.3065(4) 0.6249(3) 0.6514(3) 0.0369(13) Uani 1 1 d . . .
H5 H 0.2660 0.6654 0.6241 0.044 Uiso 1 1 calc R . .
C6 C 0.2730(3) 0.5937(3) 0.7260(3) 0.0253(9) Uani 1 1 d . . .
C7 C 0.3325(3) 0.5299(3) 0.7661(3) 0.0218(9) Uani 1 1 d . . .
C8 C 0.1750(4) 0.6244(3) 0.7534(3) 0.0294(11) Uani 1 1 d . . .
H8 H 0.1359 0.6569 0.7178 0.035 Uiso 1 1 calc R . .
C9 C 0.0282(4) 0.6447(4) 0.8310(4) 0.0411(14) Uani 1 1 d . . .
H9A H -0.0187 0.5946 0.8302 0.049 Uiso 1 1 calc R . .
H9B H 0.0111 0.6827 0.7869 0.049 Uiso 1 1 calc R . .
C10 C 0.0132(4) 0.6955(3) 0.9061(4) 0.0423(12) Uani 1 1 d . . .
H10A H -0.0541 0.7235 0.9049 0.051 Uiso 1 1 calc R . .
H10B H 0.0644 0.7423 0.9087 0.051 Uiso 1 1 calc R . .
C11 C 0.5544(4) 0.3992(4) 1.0937(3) 0.0521(14) Uani 1 1 d . . .
H11A H 0.5856 0.3543 1.0616 0.078 Uiso 1 1 calc R . .
H11B H 0.5282 0.3726 1.1409 0.078 Uiso 1 1 calc R . .
H11C H 0.6048 0.4433 1.1070 0.078 Uiso 1 1 calc R . .
C12 C 0.4179(4) 0.5059(3) 1.0890(3) 0.0317(10) Uani 1 1 d . . .
C13 C 0.4495(4) 0.5469(4) 1.1579(3) 0.0431(14) Uani 1 1 d . . .
H13 H 0.5117 0.5302 1.1805 0.052 Uiso 1 1 calc R . .
C14 C 0.3918(5) 0.6110(4) 1.1933(3) 0.0526(17) Uani 1 1 d . . .
H14 H 0.4150 0.6383 1.2390 0.063 Uiso 1 1 calc R . .
C15 C 0.3003(5) 0.6343(4) 1.1611(3) 0.0478(16) Uani 1 1 d . . .
H15 H 0.2592 0.6758 1.1867 0.057 Uiso 1 1 calc R . .
C16 C 0.2655(3) 0.5968(3) 1.0887(3) 0.0335(9) Uani 1 1 d . . .
C17 C 0.3251(4) 0.5317(3) 1.0530(3) 0.0270(10) Uani 1 1 d . . .
C18 C 0.1671(4) 0.6239(3) 1.0598(3) 0.0333(12) Uani 1 1 d . . .
H18 H 0.1269 0.6569 1.0942 0.040 Uiso 1 1 calc R . .
C19 C 0.0210(4) 0.6395(4) 0.9797(3) 0.0371(13) Uani 1 1 d . . .
H19A H -0.0016 0.6741 1.0245 0.044 Uiso 1 1 calc R . .
H19B H -0.0242 0.5886 0.9749 0.044 Uiso 1 1 calc R . .
C20 C -0.1748(3) 0.4526(3) 1.0096(3) 0.0274(10) Uani 1 1 d . . .
C21 C -0.1966(3) 0.5088(3) 0.8561(3) 0.0318(11) Uani 1 1 d . . .
C22 C -0.1320(3) 0.2867(3) 0.9601(3) 0.0268(10) Uani 1 1 d . . .
C23 C -0.1610(4) 0.3488(3) 0.8031(3) 0.0293(10) Uani 1 1 d . . .
C24 C -0.0175(3) 0.4182(3) 0.9028(3) 0.0226(9) Uani 1 1 d . . .
C25 C -0.3125(3) 0.3773(3) 0.9138(3) 0.0249(9) Uani 1 1 d . . .
Cu1 Cu 0.20567(4) 0.54971(3) 0.90827(4) 0.02498(12) Uani 1 1 d . . .
Fe1 Fe -0.16496(4) 0.39756(4) 0.90748(4) 0.01964(11) Uani 1 1 d . . .
N1 N 0.1347(3) 0.6120(2) 0.8217(2) 0.0272(9) Uani 1 1 d . . .
N2 N 0.1278(3) 0.6085(3) 0.9932(2) 0.0302(9) Uani 1 1 d . . .
N3 N -0.1849(3) 0.4850(3) 1.0704(3) 0.0452(12) Uani 1 1 d . . .
N4 N -0.2182(4) 0.5739(3) 0.8257(3) 0.0524(13) Uani 1 1 d . . .
N5 N -0.1108(3) 0.2239(3) 0.9954(3) 0.0403(11) Uani 1 1 d . . .
N6 N -0.1598(4) 0.3258(3) 0.7394(3) 0.0531(13) Uani 1 1 d . . .
N7 N 0.0706(3) 0.4295(3) 0.9003(2) 0.0364(10) Uani 1 1 d . . .
N8 N -0.4008(2) 0.3713(3) 0.9171(3) 0.0330(9) Uani 1 1 d . . .
O1 O 0.4735(2) 0.4341(2) 0.77093(19) 0.0322(8) Uani 1 1 d . . .
O2 O 0.3078(2) 0.4979(2) 0.83585(18) 0.0252(7) Uani 1 1 d . . .
O1W O 0.4913(2) 0.5480(2) 0.9116(2) 0.0407(8) Uani 1 1 d . . .
O3 O 0.4707(2) 0.4404(3) 1.0511(2) 0.0399(9) Uani 1 1 d . . .
O2W O 0.4474(3) 0.2633(2) 0.8387(2) 0.0404(9) Uani 1 1 d . . .
O4 O 0.2986(2) 0.4919(2) 0.98524(18) 0.0246(7) Uani 1 1 d . . .
O3W O 0.2534(3) 0.3297(2) 0.8786(2) 0.0492(11) Uani 1 1 d . . .
O4W O -0.2475(4) 0.3371(3) 0.5923(3) 0.0712(12) Uani 1 1 d . . .
O5W O -0.2779(3) 0.6577(2) 0.6835(2) 0.0507(10) Uani 1 1 d . . .
O6W O 0.6512(4) 0.6579(3) 0.9447(3) 0.0815(16) Uani 1 1 d . . .
O7W O 0.3577(5) 0.6922(3) 0.9041(6) 0.169(4) Uani 1 1 d . . .
Tb1 Tb 0.413011(14) 0.402477(13) 0.911877(13) 0.02135(5) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.029(3) 0.069(3) 0.032(3) 0.001(3) 0.011(2) 0.020(3)
C2 0.023(2) 0.029(2) 0.026(2) 0.0024(19) 0.000(2) -0.001(2)
C3 0.031(3) 0.039(3) 0.031(3) 0.001(2) 0.010(2) -0.004(2)
C4 0.048(3) 0.040(3) 0.024(2) 0.007(2) 0.005(2) -0.005(3)
C5 0.048(3) 0.036(3) 0.027(3) 0.011(2) -0.009(2) -0.004(2)
C6 0.030(2) 0.022(2) 0.024(2) -0.001(2) -0.0003(18) -0.005(2)
C7 0.023(2) 0.019(2) 0.023(2) 0.0026(18) -0.0053(19) -0.0060(19)
C8 0.033(2) 0.027(2) 0.029(3) 0.0017(19) -0.007(2) 0.002(2)
C9 0.021(3) 0.049(3) 0.053(4) 0.017(3) 0.001(2) 0.007(3)
C10 0.032(2) 0.039(3) 0.056(3) 0.009(3) 0.002(3) 0.015(2)
C11 0.032(2) 0.091(4) 0.034(3) 0.012(4) -0.007(2) 0.013(3)
C12 0.031(2) 0.036(2) 0.028(2) 0.007(2) -0.004(3) -0.011(2)
C13 0.039(3) 0.061(4) 0.030(3) 0.005(3) -0.008(2) -0.018(3)
C14 0.062(4) 0.065(4) 0.031(3) -0.009(3) -0.005(3) -0.023(4)
C15 0.062(4) 0.041(3) 0.040(4) -0.011(3) 0.012(3) -0.011(3)
C16 0.038(2) 0.035(2) 0.027(2) -0.005(3) 0.007(2) -0.005(3)
C17 0.028(2) 0.032(3) 0.021(2) 0.004(2) -0.0009(19) -0.008(2)
C18 0.036(3) 0.027(2) 0.037(3) -0.006(2) 0.009(2) 0.002(2)
C19 0.031(3) 0.036(3) 0.044(3) 0.000(3) 0.009(2) 0.007(2)
C20 0.021(2) 0.028(2) 0.033(3) 0.007(2) -0.0019(19) 0.002(2)
C21 0.024(2) 0.034(3) 0.038(3) 0.006(2) -0.006(2) 0.000(2)
C22 0.023(2) 0.031(2) 0.026(2) -0.0005(19) -0.0007(19) -0.003(2)
C23 0.030(2) 0.027(2) 0.031(3) 0.002(2) 0.001(2) 0.001(2)
C24 0.024(2) 0.022(2) 0.022(2) 0.0023(19) 0.0013(17) -0.0021(17)
C25 0.0228(19) 0.029(2) 0.023(2) 0.002(2) -0.001(2) 0.0019(17)
Cu1 0.0242(2) 0.0268(3) 0.0239(3) 0.0032(3) 0.0014(3) 0.0057(2)
Fe1 0.0147(2) 0.0222(3) 0.0221(3) 0.0046(3) -0.0005(2) 0.0006(2)
N1 0.0185(17) 0.026(2) 0.037(2) 0.0076(17) -0.0035(16) 0.0034(18)
N2 0.0286(19) 0.026(2) 0.036(2) -0.0015(18) 0.0037(17) 0.002(2)
N3 0.041(2) 0.055(3) 0.040(3) -0.011(2) -0.004(2) 0.002(2)
N4 0.054(3) 0.038(3) 0.065(3) 0.020(2) -0.012(3) 0.000(2)
N5 0.039(3) 0.033(2) 0.049(3) 0.016(2) -0.001(2) 0.003(2)
N6 0.079(4) 0.047(3) 0.033(3) -0.005(2) 0.006(3) 0.004(3)
N7 0.025(2) 0.045(2) 0.040(3) 0.0039(19) 0.0030(18) -0.0048(18)
N8 0.0193(18) 0.046(2) 0.034(2) 0.0057(19) -0.0043(18) 0.0033(16)
O1 0.0296(17) 0.0375(19) 0.0293(19) 0.0018(16) 0.0045(15) 0.0096(15)
O2 0.0258(17) 0.0296(17) 0.0203(18) 0.0046(13) 0.0014(13) 0.0040(15)
O1W 0.0399(17) 0.0349(17) 0.047(2) 0.008(2) -0.003(2) -0.0114(15)
O3 0.0309(18) 0.052(2) 0.036(2) 0.0073(18) -0.0116(16) 0.0040(18)
O2W 0.040(2) 0.0295(18) 0.051(2) -0.0024(17) 0.0043(17) -0.0006(17)
O4 0.0260(17) 0.0289(17) 0.0190(18) -0.0008(13) 0.0015(13) 0.0043(15)
O3W 0.0250(18) 0.0304(19) 0.092(3) 0.0007(19) -0.0168(19) 0.0030(16)
O4W 0.084(3) 0.065(3) 0.065(3) 0.002(3) -0.011(3) 0.010(2)
O5W 0.066(3) 0.039(2) 0.047(3) 0.0078(19) -0.008(2) 0.013(2)
O6W 0.062(3) 0.068(3) 0.114(4) -0.019(3) -0.005(3) -0.007(3)
O7W 0.109(5) 0.057(3) 0.341(11) -0.035(6) -0.069(7) 0.007(3)
Tb1 0.01485(8) 0.02306(9) 0.02616(9) 0.00548(10) -0.00030(9) -0.00017(9)

_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 1.440(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.370(6) . ?
C2 O1 1.388(5) . ?
C2 C7 1.401(6) . ?
C3 C4 1.406(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.348(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.423(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.409(6) . ?
C6 C8 1.432(6) . ?
C7 O2 1.322(5) . ?
C8 N1 1.290(6) . ?
C8 H8 0.9300 . ?
C9 N1 1.478(6) . ?
C9 C10 1.503(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C19 1.516(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 O3 1.447(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 O3 1.365(6) . ?
C12 C13 1.389(7) . ?
C12 C17 1.406(6) . ?
C13 C14 1.362(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.356(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.430(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.391(7) . ?
C16 C18 1.429(7) . ?
C17 O4 1.345(5) . ?
C18 N2 1.264(6) . ?
C18 H18 0.9300 . ?
C19 N2 1.481(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N3 1.152(6) . ?
C20 Fe1 1.931(5) . ?
C21 N4 1.144(6) . ?
C21 Fe1 1.935(5) . ?
C22 N5 1.155(6) . ?
C22 Fe1 1.943(5) . ?
C23 N6 1.140(6) . ?
C23 Fe1 1.925(5) . ?
C24 N7 1.158(5) . ?
C24 Fe1 1.942(4) . ?
C25 N8 1.151(5) . ?
C25 Fe1 1.944(4) . ?
Cu1 O2 1.972(3) . ?
Cu1 N2 1.976(4) . ?
Cu1 N1 1.976(4) . ?
Cu1 O4 1.984(3) . ?
Cu1 Tb1 3.4899(5) . ?
N5 Tb1 2.494(4) 3_457 ?
N8 Tb1 2.465(3) 1_455 ?
O1 Tb1 2.571(3) . ?
O2 Tb1 2.369(3) . ?
O1W Tb1 2.418(3) . ?
O3 Tb1 2.551(4) . ?
O2W Tb1 2.481(3) . ?
O4 Tb1 2.363(3) . ?
O3W Tb1 2.413(3) . ?
Tb1 N8 2.465(3) 1_655 ?
Tb1 N5 2.494(4) 3_557 ?

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 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O1 123.8(4) . . ?
C3 C2 C7 122.5(4) . . ?
O1 C2 C7 113.6(4) . . ?
C2 C3 C4 119.4(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.2(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 119.4(4) . . ?
C7 C6 C8 123.3(4) . . ?
C5 C6 C8 117.1(5) . . ?
O2 C7 C2 119.1(4) . . ?
O2 C7 C6 123.5(4) . . ?
C2 C7 C6 117.4(4) . . ?
N1 C8 C6 127.4(4) . . ?
N1 C8 H8 116.3 . . ?
C6 C8 H8 116.3 . . ?
N1 C9 C10 112.5(4) . . ?
N1 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
N1 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 C19 114.3(4) . . ?
C9 C10 H10A 108.7 . . ?
C19 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
C19 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
O3 C11 H11A 109.5 . . ?
O3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 C13 125.0(5) . . ?
O3 C12 C17 115.1(5) . . ?
C13 C12 C17 119.9(5) . . ?
C14 C13 C12 121.8(5) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C15 C14 C13 119.2(5) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 121.5(5) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C17 C16 C18 123.2(5) . . ?
C17 C16 C15 118.7(5) . . ?
C18 C16 C15 117.9(5) . . ?
O4 C17 C16 123.2(4) . . ?
O4 C17 C12 118.0(5) . . ?
C16 C17 C12 118.7(5) . . ?
N2 C18 C16 128.2(5) . . ?
N2 C18 H18 115.9 . . ?
C16 C18 H18 115.9 . . ?
N2 C19 C10 111.5(4) . . ?
N2 C19 H19A 109.3 . . ?
C10 C19 H19A 109.3 . . ?
N2 C19 H19B 109.3 . . ?
C10 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
N3 C20 Fe1 177.3(4) . . ?
N4 C21 Fe1 178.1(5) . . ?
N5 C22 Fe1 175.8(4) . . ?
N6 C23 Fe1 175.2(5) . . ?
N7 C24 Fe1 179.2(4) . . ?
N8 C25 Fe1 175.5(4) . . ?
O2 Cu1 N2 168.52(15) . . ?
O2 Cu1 N1 92.00(15) . . ?
N2 Cu1 N1 95.43(14) . . ?
O2 Cu1 O4 80.23(11) . . ?
N2 Cu1 O4 91.40(15) . . ?
N1 Cu1 O4 170.26(14) . . ?
O2 Cu1 Tb1 40.58(9) . . ?
N2 Cu1 Tb1 131.87(12) . . ?
N1 Cu1 Tb1 132.46(12) . . ?
O4 Cu1 Tb1 40.49(9) . . ?
C23 Fe1 C20 176.2(2) . . ?
C23 Fe1 C21 85.4(2) . . ?
C20 Fe1 C21 91.2(2) . . ?
C23 Fe1 C24 89.8(2) . . ?
C20 Fe1 C24 91.92(19) . . ?
C21 Fe1 C24 92.99(19) . . ?
C23 Fe1 C22 95.29(19) . . ?
C20 Fe1 C22 88.21(19) . . ?
C21 Fe1 C22 179.2(2) . . ?
C24 Fe1 C22 86.54(18) . . ?
C23 Fe1 C25 91.0(2) . . ?
C20 Fe1 C25 87.3(2) . . ?
C21 Fe1 C25 87.22(19) . . ?
C24 Fe1 C25 179.2(2) . . ?
C22 Fe1 C25 93.24(18) . . ?
C8 N1 C9 115.4(4) . . ?
C8 N1 Cu1 123.6(3) . . ?
C9 N1 Cu1 121.0(3) . . ?
C18 N2 C19 117.4(4) . . ?
C18 N2 Cu1 122.1(3) . . ?
C19 N2 Cu1 120.4(3) . . ?
C22 N5 Tb1 170.2(4) . 3_457 ?
C25 N8 Tb1 163.7(4) . 1_455 ?
C2 O1 C1 115.8(4) . . ?
C2 O1 Tb1 117.5(3) . . ?
C1 O1 Tb1 125.9(3) . . ?
C7 O2 Cu1 125.5(3) . . ?
C7 O2 Tb1 124.9(3) . . ?
Cu1 O2 Tb1 106.64(13) . . ?
C12 O3 C11 116.8(4) . . ?
C12 O3 Tb1 117.0(3) . . ?
C11 O3 Tb1 126.2(3) . . ?
C17 O4 Cu1 121.8(3) . . ?
C17 O4 Tb1 123.2(3) . . ?
Cu1 O4 Tb1 106.48(13) . . ?
O4 Tb1 O2 65.17(9) . . ?
O4 Tb1 O3W 80.98(11) . . ?
O2 Tb1 O3W 69.62(11) . . ?
O4 Tb1 O1W 75.41(11) . . ?
O2 Tb1 O1W 71.98(11) . . ?
O3W Tb1 O1W 140.64(11) . . ?
O4 Tb1 N8 134.95(12) . 1_655 ?
O2 Tb1 N8 134.54(12) . 1_655 ?
O3W Tb1 N8 139.88(12) . 1_655 ?
O1W Tb1 N8 76.15(12) . 1_655 ?
O4 Tb1 O2W 149.45(11) . . ?
O2 Tb1 O2W 110.07(12) . . ?
O3W Tb1 O2W 69.66(12) . . ?
O1W Tb1 O2W 133.67(12) . . ?
N8 Tb1 O2W 71.33(13) 1_655 . ?
O4 Tb1 N5 91.29(13) . 3_557 ?
O2 Tb1 N5 137.59(12) . 3_557 ?
O3W Tb1 N5 72.26(13) . 3_557 ?
O1W Tb1 N5 138.27(14) . 3_557 ?
N8 Tb1 N5 87.32(13) 1_655 3_557 ?
O2W Tb1 N5 72.22(13) . 3_557 ?
O4 Tb1 O3 64.25(11) . . ?
O2 Tb1 O3 122.78(11) . . ?
O3W Tb1 O3 124.92(13) . . ?
O1W Tb1 O3 71.06(13) . . ?
N8 Tb1 O3 73.81(13) 1_655 . ?
O2W Tb1 O3 127.09(12) . . ?
N5 Tb1 O3 67.57(14) 3_557 . ?
O4 Tb1 O1 125.46(10) . . ?
O2 Tb1 O1 63.47(10) . . ?
O3W Tb1 O1 97.33(12) . . ?
O1W Tb1 O1 72.60(12) . . ?
N8 Tb1 O1 76.65(12) 1_655 . ?
O2W Tb1 O1 68.47(11) . . ?
N5 Tb1 O1 140.48(13) 3_557 . ?
O3 Tb1 O1 137.43(10) . . ?
O4 Tb1 Cu1 33.03(7) . . ?
O2 Tb1 Cu1 32.78(8) . . ?
O3W Tb1 Cu1 67.78(8) . . ?
O1W Tb1 Cu1 75.38(8) . . ?
N8 Tb1 Cu1 151.50(9) 1_655 . ?
O2W Tb1 Cu1 131.92(9) . . ?
N5 Tb1 Cu1 113.65(10) 3_557 . ?
O3 Tb1 Cu1 95.77(8) . . ?
O1 Tb1 Cu1 95.82(7) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        30.21
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.123