# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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
#  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_Eu

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H36 Cl Eu N6 O17'
_chemical_formula_sum            'C40 H36 Cl Eu N6 O17'
_chemical_formula_weight         1060.16

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   15.181(5)
_cell_length_b                   15.181(5)
_cell_length_c                   23.369(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     5386(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7702
_cell_measurement_theta_min      1.74
_cell_measurement_theta_max      18.53

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2136
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_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            7702
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         18.53
_reflns_number_total             1047
_reflns_number_gt                734
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_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 > 2σ(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)+(0.1395P)²+40.3831P] 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         1047
_refine_ls_number_parameters     151
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0683
_refine_ls_wR_factor_ref         0.2326
_refine_ls_wR_factor_gt          0.2104
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.206(2) 0.5752(15) 0.2795(10) 0.090(7) Uani 1 1 d . . .
C2 C 0.2143(15) 0.6667(14) 0.3055(8) 0.069(5) Uani 1 1 d . . .
C3 C 0.1432(13) 0.7226(15) 0.3019(7) 0.067(5) Uani 1 1 d . . .
H3 H 0.0911 0.7042 0.2848 0.081 Uiso 1 1 calc R . .
C4 C 0.1505(13) 0.8064(14) 0.3241(8) 0.066(5) Uani 1 1 d . . .
H4 H 0.1027 0.8444 0.3206 0.080 Uiso 1 1 calc R . .
C5 C 0.2893(14) 0.6970(16) 0.3308(10) 0.091(7) Uani 1 1 d . . .
H5 H 0.3390 0.6614 0.3332 0.110 Uiso 1 1 calc R . .
C6 C 0.2901(15) 0.7832(17) 0.3533(8) 0.078(6) Uani 1 1 d . . .
H6 H 0.3411 0.8035 0.3710 0.094 Uiso 1 1 calc R . .
C7 C 0.2248(12) 0.9229(11) 0.3769(8) 0.069(5) Uani 1 1 d . . .
H7A H 0.1738 0.9560 0.3641 0.083 Uiso 1 1 calc R . .
H7B H 0.2770 0.9538 0.3639 0.083 Uiso 1 1 calc R . .
C8 C 0.2250(12) 0.9202(10) 0.4404(8) 0.056(5) Uani 1 1 d . . .
C9 C 0.1487(11) 0.9076(10) 0.4699(7) 0.069(5) Uani 1 1 d . . .
H9 H 0.0963 0.8989 0.4501 0.082 Uiso 1 1 calc R . .
C10 C 0.3026(13) 0.9313(13) 0.4696(8) 0.088(6) Uani 1 1 d . . .
H10 H 0.3551 0.9388 0.4496 0.105 Uiso 1 1 calc R . .
N1 N 0.2227(12) 0.8354(11) 0.3504(6) 0.063(4) Uani 1 1 d . . .
N2 N 0.0000 0.5000 0.3717(13) 0.156(7) Uani 1 2 d SU . .
O1 O 0.1391(11) 0.5479(10) 0.2643(7) 0.098(6) Uani 1 1 d . . .
O2 O 0.2787(13) 0.5400(12) 0.2696(10) 0.175(9) Uani 1 1 d . . .
O1W O 0.216(4) 0.596(4) 0.5000 0.41(4) Uani 1 2 d S . .
O3 O -0.0236(12) 0.5657(9) 0.3458(6) 0.149(6) Uani 1 1 d U . .
O2W O 0.5000 0.5000 0.334(4) 0.32(4) Uani 1 4 d S . .
O4 O 0.0000 0.5000 0.4262(11) 0.180(8) Uani 1 2 d SU . .
Eu1 Eu 0.0000 0.5000 0.2500 0.0616(10) Uani 1 4 d S . .
Cl Cl 0.0000 1.0000 0.3509(4) 0.070(3) Uani 1 4 d S . .

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 0.09(2) 0.07(2) 0.107(17) -0.022(15) 0.000(17) 0.041(18)
C2 0.061(15) 0.084(17) 0.061(13) -0.013(11) -0.025(12) 0.001(15)
C3 0.062(15) 0.065(15) 0.076(14) -0.008(12) -0.003(11) -0.008(13)
C4 0.046(15) 0.078(18) 0.075(13) 0.001(12) 0.002(12) 0.004(11)
C5 0.067(17) 0.089(19) 0.118(19) -0.021(15) -0.024(15) 0.025(14)
C6 0.058(16) 0.096(18) 0.081(15) -0.015(14) -0.021(12) -0.005(15)
C7 0.091(15) 0.044(13) 0.074(16) -0.007(11) -0.003(11) 0.000(10)
C8 0.045(13) 0.053(11) 0.070(14) -0.002(9) -0.003(11) -0.013(9)
C9 0.042(11) 0.079(12) 0.085(13) -0.002(10) -0.012(10) -0.015(9)
C10 0.060(13) 0.114(16) 0.089(14) 0.007(12) 0.009(11) -0.026(11)
N1 0.042(11) 0.083(13) 0.064(11) -0.002(9) -0.009(9) 0.009(12)
N2 0.312(19) 0.082(12) 0.074(12) 0.000 0.000 0.079(13)
O1 0.066(11) 0.089(11) 0.140(15) -0.035(9) -0.031(10) -0.005(8)
O2 0.099(14) 0.105(13) 0.32(3) -0.104(16) -0.036(15) 0.004(12)
O1W 0.30(6) 0.53(10) 0.41(8) 0.000 0.000 -0.14(6)
O3 0.302(18) 0.068(10) 0.077(10) 0.002(6) 0.005(7) 0.082(11)
O2W 0.16(3) 0.16(3) 0.65(14) 0.000 0.000 0.000
O4 0.35(2) 0.099(12) 0.094(13) 0.000 0.000 0.090(13)
Eu1 0.0523(11) 0.0523(11) 0.0802(16) 0.000 0.000 0.000
Cl 0.062(4) 0.062(4) 0.085(7) 0.000 0.000 0.000

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 1.15(3) . ?
C1 O2 1.25(3) . ?
C1 C2 1.52(3) . ?
C2 C5 1.36(2) . ?
C2 C3 1.38(2) . ?
C3 C4 1.38(2) . ?
C4 N1 1.33(2) . ?
C5 C6 1.41(3) . ?
C6 N1 1.29(2) . ?
C7 N1 1.47(2) . ?
C7 C8 1.49(2) . ?
C8 C9 1.36(2) . ?
C8 C10 1.37(2) . ?
C9 C9 1.41(3) 10_556 ?
C10 C10 1.42(4) 10_556 ?
N2 O3 1.220(18) 2_565 ?
N2 O3 1.220(18) . ?
N2 O4 1.27(4) . ?
N2 Eu1 2.84(3) . ?
O1 Eu1 2.259(17) . ?
O3 Eu1 2.478(14) . ?
Eu1 O1 2.259(17) 15_455 ?
Eu1 O1 2.259(17) 16 ?
Eu1 O1 2.259(17) 2_565 ?
Eu1 O3 2.478(14) 2_565 ?
Eu1 O3 2.478(14) 16 ?
Eu1 O3 2.478(14) 15_455 ?
Eu1 N2 2.84(3) 15_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 125(2) . . ?
O1 C1 C2 122(2) . . ?
O2 C1 C2 113(3) . . ?
C5 C2 C3 118.3(18) . . ?
C5 C2 C1 123(2) . . ?
C3 C2 C1 118(2) . . ?
C2 C3 C4 119.0(17) . . ?
N1 C4 C3 122.9(17) . . ?
C2 C5 C6 118.8(18) . . ?
N1 C6 C5 122.7(17) . . ?
N1 C7 C8 113.4(14) . . ?
C9 C8 C10 119.8(17) . . ?
C9 C8 C7 120.5(15) . . ?
C10 C8 C7 119.7(16) . . ?
C8 C9 C9 120.4(10) . 10_556 ?
C8 C10 C10 119.8(11) . 10_556 ?
C6 N1 C4 118.2(16) . . ?
C6 N1 C7 121.0(18) . . ?
C4 N1 C7 120.8(18) . . ?
O3 N2 O3 121(3) 2_565 . ?
O3 N2 O4 119.7(14) 2_565 . ?
O3 N2 O4 119.7(14) . . ?
O3 N2 Eu1 60.3(14) 2_565 . ?
O3 N2 Eu1 60.3(14) . . ?
O4 N2 Eu1 180.000(3) . . ?
C1 O1 Eu1 170.1(17) . . ?
N2 O3 Eu1 94.4(15) . . ?
O1 Eu1 O1 91.26(12) . 15_455 ?
O1 Eu1 O1 91.26(12) . 16 ?
O1 Eu1 O1 162.9(8) 15_455 16 ?
O1 Eu1 O1 162.9(8) . 2_565 ?
O1 Eu1 O1 91.26(12) 15_455 2_565 ?
O1 Eu1 O1 91.26(12) 16 2_565 ?
O1 Eu1 O3 82.0(6) . 2_565 ?
O1 Eu1 O3 73.2(5) 15_455 2_565 ?
O1 Eu1 O3 123.8(5) 16 2_565 ?
O1 Eu1 O3 82.6(6) 2_565 2_565 ?
O1 Eu1 O3 123.8(5) . 16 ?
O1 Eu1 O3 82.0(6) 15_455 16 ?
O1 Eu1 O3 82.6(6) 16 16 ?
O1 Eu1 O3 73.2(5) 2_565 16 ?
O3 Eu1 O3 144.8(4) 2_565 16 ?
O1 Eu1 O3 73.2(5) . 15_455 ?
O1 Eu1 O3 82.6(6) 15_455 15_455 ?
O1 Eu1 O3 82.0(6) 16 15_455 ?
O1 Eu1 O3 123.8(5) 2_565 15_455 ?
O3 Eu1 O3 144.8(4) 2_565 15_455 ?
O3 Eu1 O3 50.6(6) 16 15_455 ?
O1 Eu1 O3 82.6(6) . . ?
O1 Eu1 O3 123.8(5) 15_455 . ?
O1 Eu1 O3 73.2(5) 16 . ?
O1 Eu1 O3 82.0(6) 2_565 . ?
O3 Eu1 O3 50.6(6) 2_565 . ?
O3 Eu1 O3 144.8(4) 16 . ?
O3 Eu1 O3 144.8(4) 15_455 . ?
O1 Eu1 N2 81.5(4) . . ?
O1 Eu1 N2 98.5(4) 15_455 . ?
O1 Eu1 N2 98.5(4) 16 . ?
O1 Eu1 N2 81.5(4) 2_565 . ?
O3 Eu1 N2 25.3(3) 2_565 . ?
O3 Eu1 N2 154.7(3) 16 . ?
O3 Eu1 N2 154.7(3) 15_455 . ?
O3 Eu1 N2 25.3(3) . . ?
O1 Eu1 N2 98.5(4) . 15_455 ?
O1 Eu1 N2 81.5(4) 15_455 15_455 ?
O1 Eu1 N2 81.5(4) 16 15_455 ?
O1 Eu1 N2 98.5(4) 2_565 15_455 ?
O3 Eu1 N2 154.7(3) 2_565 15_455 ?
O3 Eu1 N2 25.3(3) 16 15_455 ?
O3 Eu1 N2 25.3(3) 15_455 15_455 ?
O3 Eu1 N2 154.7(3) . 15_455 ?
N2 Eu1 N2 180.000(1) . 15_455 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        18.53
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.821
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.144
_database_code_depnum_ccdc_archive 'CCDC 1006519'
#######################################################################
#
#                 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_Gd

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H36 Cl Gd N6 O17'
_chemical_formula_sum            'C40 H36 Cl Gd N6 O17'
_chemical_formula_weight         1065.45

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'

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

_cell_length_a                   15.164(5)
_cell_length_b                   15.164(5)
_cell_length_c                   23.519(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     5408(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13260
_cell_measurement_theta_min      1.90
_cell_measurement_theta_max      24.58

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2140
_exptl_absorpt_coefficient_mu    1.341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_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            13260
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         24.58
_reflns_number_total             2337
_reflns_number_gt                1527
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_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 > 2σ(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)+(0.1557P)²+8.8743P] 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         2337
_refine_ls_number_parameters     148
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_ref         0.2375
_refine_ls_wR_factor_gt          0.2054
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.003
_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 0.7109(7) 0.0750(6) 0.2790(5) 0.074(2) Uani 1 1 d . . .
C2 C 0.7152(6) 0.1674(6) 0.3048(4) 0.061(2) Uani 1 1 d . . .
C3 C 0.7928(7) 0.1982(7) 0.3297(5) 0.086(3) Uani 1 1 d . . .
H3 H 0.8426 0.1626 0.3313 0.104 Uiso 1 1 calc R . .
C4 C 0.6438(5) 0.2228(6) 0.3033(3) 0.061(2) Uani 1 1 d . . .
H4 H 0.5909 0.2036 0.2876 0.073 Uiso 1 1 calc R . .
C5 C 0.7946(6) 0.2825(7) 0.3518(5) 0.081(3) Uani 1 1 d . . .
H5 H 0.8461 0.3035 0.3684 0.097 Uiso 1 1 calc R . .
C6 C 0.6506(6) 0.3070(6) 0.3250(4) 0.064(2) Uani 1 1 d . . .
H6 H 0.6030 0.3454 0.3221 0.077 Uiso 1 1 calc R . .
C7 C 0.7279(6) 0.4246(5) 0.3768(4) 0.065(2) Uani 1 1 d . . .
H7A H 0.6778 0.4590 0.3640 0.078 Uiso 1 1 calc R . .
H7B H 0.7811 0.4545 0.3645 0.078 Uiso 1 1 calc R . .
C8 C 0.7268(6) 0.4193(5) 0.4404(4) 0.059(2) Uani 1 1 d . . .
C9 C 0.8067(7) 0.4303(8) 0.4704(4) 0.085(3) Uani 1 1 d . . .
H9 H 0.8593 0.4376 0.4506 0.103 Uiso 1 1 calc R . .
C10 C 0.6492(6) 0.4075(6) 0.4701(4) 0.071(2) Uani 1 1 d . . .
H10 H 0.5966 0.3994 0.4505 0.086 Uiso 1 1 calc R . .
N1 N 0.5000 0.0000 0.3699(7) 0.149(5) Uani 1 2 d SU . .
N2 N 0.7243(4) 0.3338(5) 0.3499(3) 0.0598(18) Uani 1 1 d . . .
O1 O 0.4776(7) 0.0672(5) 0.3453(4) 0.152(4) Uani 1 1 d U . .
O2 O 0.7810(7) 0.0386(8) 0.2697(7) 0.178(5) Uani 1 1 d . . .
O1W O 0.717(3) 0.100(3) 0.5000 0.42(3) Uiso 1 2 d S . .
O3 O 0.6419(5) 0.0486(5) 0.2632(4) 0.094(3) Uani 1 1 d . . .
O4 O 0.5000 0.0000 0.4243(8) 0.190(6) Uani 1 2 d SU . .
Gd1 Gd 0.5000 0.0000 0.2500 0.0572(4) Uani 1 4 d S . .
Cl1 Cl 0.5000 0.5000 0.3511(2) 0.0665(11) Uani 1 4 d S . .
O2W O 1.0000 0.0000 0.340(3) 0.36(3) Uani 1 4 d S . .

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 0.063(6) 0.062(6) 0.095(7) -0.017(5) -0.005(6) 0.006(5)
C2 0.062(5) 0.061(5) 0.061(5) -0.010(4) -0.008(4) -0.003(4)
C3 0.061(6) 0.081(7) 0.118(9) -0.028(6) -0.031(6) 0.013(5)
C4 0.046(5) 0.067(6) 0.069(6) -0.004(4) 0.000(4) -0.006(4)
C5 0.062(6) 0.077(7) 0.103(8) -0.021(6) -0.026(6) 0.000(5)
C6 0.045(5) 0.068(6) 0.080(6) -0.004(5) -0.001(4) 0.005(4)
C7 0.076(6) 0.046(5) 0.073(6) -0.002(4) 0.007(5) -0.004(4)
C8 0.063(5) 0.048(5) 0.066(5) -0.006(4) -0.007(4) -0.006(4)
C9 0.066(6) 0.122(9) 0.068(6) -0.003(6) 0.016(5) -0.017(6)
C10 0.057(5) 0.072(6) 0.085(6) -0.005(5) -0.010(4) -0.006(4)
N1 0.302(13) 0.077(7) 0.067(7) 0.000 0.000 0.087(8)
N2 0.056(4) 0.056(4) 0.067(4) -0.002(3) 0.001(4) 0.000(3)
O1 0.294(12) 0.079(5) 0.082(5) -0.001(4) 0.011(5) 0.082(7)
O2 0.087(7) 0.109(8) 0.340(15) -0.113(10) -0.034(9) 0.019(6)
O3 0.060(4) 0.071(5) 0.150(7) -0.031(4) -0.022(4) -0.003(4)
O4 0.351(16) 0.110(8) 0.111(9) 0.000 0.000 0.094(9)
Gd1 0.0483(4) 0.0483(4) 0.0750(7) 0.000 0.000 0.000
Cl1 0.0639(16) 0.0639(16) 0.072(3) 0.000 0.000 0.000
O2W 0.122(13) 0.122(13) 0.82(11) 0.000 0.000 0.000

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O3 1.180(12) . ?
C1 O2 1.218(14) . ?
C1 C2 1.528(12) . ?
C2 C4 1.371(12) . ?
C2 C3 1.395(12) . ?
C3 C5 1.380(13) . ?
C4 C6 1.380(12) . ?
C5 N2 1.321(11) . ?
C6 N2 1.324(11) . ?
C7 N2 1.516(10) . ?
C7 C8 1.497(11) . ?
C8 C10 1.381(12) . ?
C8 C9 1.411(12) . ?
C9 C9 1.393(19) 10_556 ?
C10 C10 1.406(18) 10_556 ?
N1 O1 1.220(11) 2_655 ?
N1 O1 1.220(11) . ?
N1 O4 1.28(2) . ?
N1 Gd1 2.821(16) . ?
O1 Gd1 2.486(8) . ?
O3 Gd1 2.296(8) . ?
Gd1 O3 2.296(8) 15 ?
Gd1 O3 2.296(8) 2_655 ?
Gd1 O3 2.296(8) 16_545 ?
Gd1 O1 2.486(8) 16_545 ?
Gd1 O1 2.486(8) 2_655 ?
Gd1 O1 2.486(8) 15 ?
Gd1 N1 2.821(16) 15 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 C1 O2 124.3(10) . . ?
O3 C1 C2 118.3(9) . . ?
O2 C1 C2 116.8(10) . . ?
C4 C2 C3 118.1(8) . . ?
C4 C2 C1 121.2(8) . . ?
C3 C2 C1 120.7(8) . . ?
C5 C3 C2 119.0(9) . . ?
C2 C4 C6 119.9(8) . . ?
N2 C5 C3 121.1(9) . . ?
N2 C6 C4 120.7(8) . . ?
N2 C7 C8 111.6(7) . . ?
C10 C8 C9 119.5(8) . . ?
C10 C8 C7 121.5(8) . . ?
C9 C8 C7 119.0(8) . . ?
C9 C9 C8 120.0(5) 10_556 . ?
C8 C10 C10 120.5(5) . 10_556 ?
O1 N1 O1 123.4(15) 2_655 . ?
O1 N1 O4 118.3(8) 2_655 . ?
O1 N1 O4 118.3(8) . . ?
O1 N1 Gd1 61.7(8) 2_655 . ?
O1 N1 Gd1 61.7(8) . . ?
O4 N1 Gd1 180.000(2) . . ?
C5 N2 C6 121.0(8) . . ?
C5 N2 C7 119.4(7) . . ?
C6 N2 C7 119.6(7) . . ?
N1 O1 Gd1 92.7(8) . . ?
C1 O3 Gd1 169.3(9) . . ?
O3 Gd1 O3 91.05(6) . 15 ?
O3 Gd1 O3 164.4(4) . 2_655 ?
O3 Gd1 O3 91.05(6) 15 2_655 ?
O3 Gd1 O3 91.05(6) . 16_545 ?
O3 Gd1 O3 164.4(4) 15 16_545 ?
O3 Gd1 O3 91.05(6) 2_655 16_545 ?
O3 Gd1 O1 82.8(3) . . ?
O3 Gd1 O1 123.4(3) 15 . ?
O3 Gd1 O1 83.2(4) 2_655 . ?
O3 Gd1 O1 72.2(3) 16_545 . ?
O3 Gd1 O1 123.4(3) . 16_545 ?
O3 Gd1 O1 83.2(4) 15 16_545 ?
O3 Gd1 O1 72.2(3) 2_655 16_545 ?
O3 Gd1 O1 82.8(3) 16_545 16_545 ?
O1 Gd1 O1 144.4(2) . 16_545 ?
O3 Gd1 O1 83.2(4) . 2_655 ?
O3 Gd1 O1 72.2(3) 15 2_655 ?
O3 Gd1 O1 82.8(3) 2_655 2_655 ?
O3 Gd1 O1 123.4(3) 16_545 2_655 ?
O1 Gd1 O1 51.2(4) . 2_655 ?
O1 Gd1 O1 144.4(2) 16_545 2_655 ?
O3 Gd1 O1 72.2(3) . 15 ?
O3 Gd1 O1 82.8(3) 15 15 ?
O3 Gd1 O1 123.4(3) 2_655 15 ?
O3 Gd1 O1 83.2(4) 16_545 15 ?
O1 Gd1 O1 144.4(2) . 15 ?
O1 Gd1 O1 51.2(4) 16_545 15 ?
O1 Gd1 O1 144.4(2) 2_655 15 ?
O3 Gd1 N1 97.8(2) . 15 ?
O3 Gd1 N1 82.2(2) 15 15 ?
O3 Gd1 N1 97.8(2) 2_655 15 ?
O3 Gd1 N1 82.2(2) 16_545 15 ?
O1 Gd1 N1 154.42(18) . 15 ?
O1 Gd1 N1 25.58(18) 16_545 15 ?
O1 Gd1 N1 154.42(18) 2_655 15 ?
O1 Gd1 N1 25.58(18) 15 15 ?
O3 Gd1 N1 82.2(2) . . ?
O3 Gd1 N1 97.8(2) 15 . ?
O3 Gd1 N1 82.2(2) 2_655 . ?
O3 Gd1 N1 97.8(2) 16_545 . ?
O1 Gd1 N1 25.58(18) . . ?
O1 Gd1 N1 154.42(18) 16_545 . ?
O1 Gd1 N1 25.58(18) 2_655 . ?
O1 Gd1 N1 154.42(18) 15 . ?
N1 Gd1 N1 180.000(1) 15 . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        24.58
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.943
_refine_diff_density_min         -1.536
_refine_diff_density_rms         0.153
_database_code_depnum_ccdc_archive 'CCDC 1006520'
#######################################################################
#
#                 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_Tb

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H36 Cl N6 O17 Tb'
_chemical_formula_sum            'C40 H36 Cl N6 O17 Tb'
_chemical_formula_weight         1067.12

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   15.160(5)
_cell_length_b                   15.160(5)
_cell_length_c                   23.388(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     5375(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15638
_cell_measurement_theta_min      1.60
_cell_measurement_theta_max      25.02

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2144
_exptl_absorpt_coefficient_mu    1.431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_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            15638
_diffrn_reflns_av_R_equivalents  0.1217
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         25.02
_reflns_number_total             2446
_reflns_number_gt                1341
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_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 > 2σ(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)+(0.1569P)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         2446
_refine_ls_number_parameters     151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0731
_refine_ls_wR_factor_ref         0.2638
_refine_ls_wR_factor_gt          0.2161
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.5000 0.0000 0.2500 0.0593(5) Uani 1 4 d S . .
Cl1 Cl 0.5000 0.5000 0.3515(3) 0.0668(14) Uani 1 4 d S . .
N1 N 0.7239(5) 0.3345(6) 0.3499(4) 0.058(2) Uani 1 1 d . . .
C3 C 0.7133(7) 0.1669(7) 0.3055(4) 0.059(3) Uani 1 1 d . . .
C7 C 0.7258(7) 0.4187(6) 0.4407(4) 0.055(2) Uani 1 1 d . . .
C6 C 0.7272(7) 0.4233(7) 0.3767(5) 0.068(3) Uani 1 1 d . . .
H6A H 0.6771 0.4577 0.3636 0.081 Uiso 1 1 calc R . .
H6B H 0.7804 0.4533 0.3644 0.081 Uiso 1 1 calc R . .
O1 O 0.4768(7) 0.0667(6) 0.3453(4) 0.123(4) Uani 1 1 d . . .
C2 C 0.6500(7) 0.3059(8) 0.3249(5) 0.071(3) Uani 1 1 d . . .
H2 H 0.6019 0.3437 0.3222 0.085 Uiso 1 1 calc R . .
C1 C 0.6432(7) 0.2220(7) 0.3029(4) 0.063(3) Uani 1 1 d . . .
H1 H 0.5907 0.2032 0.2864 0.076 Uiso 1 1 calc R . .
C9 C 0.6483(7) 0.4075(6) 0.4701(4) 0.065(3) Uani 1 1 d . . .
H9 H 0.5957 0.3999 0.4502 0.079 Uiso 1 1 calc R . .
O3 O 0.7791(9) 0.0393(9) 0.2698(8) 0.184(7) Uani 1 1 d . . .
C8 C 0.7089(10) 0.0738(8) 0.2785(6) 0.079(3) Uani 1 1 d . . .
C5 C 0.7916(8) 0.2839(8) 0.3511(6) 0.081(4) Uani 1 1 d . . .
H5 H 0.8442 0.3051 0.3663 0.097 Uiso 1 1 calc R . .
N2 N 0.5000 0.0000 0.3725(9) 0.148(11) Uani 1 2 d S . .
C10 C 0.8037(8) 0.4287(9) 0.4704(5) 0.086(4) Uani 1 1 d . . .
H10 H 0.8564 0.4355 0.4506 0.103 Uiso 1 1 calc R . .
C4 C 0.7882(8) 0.1977(10) 0.3301(6) 0.094(4) Uani 1 1 d . . .
H4 H 0.8374 0.1614 0.3330 0.113 Uiso 1 1 calc R . .
O4 O 0.6400(6) 0.0481(6) 0.2647(4) 0.093(3) Uani 1 1 d . . .
O2 O 0.5000 0.0000 0.4244(10) 0.42(4) Uani 1 2 d S . .
O2W O 1.0000 0.0000 0.337(3) 0.36(4) Uani 1 4 d S . .
O1W O 0.716(3) 0.104(3) 0.5000 0.41(3) Uani 1 2 d S . .

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
Tb1 0.0504(5) 0.0504(5) 0.0772(8) 0.000 0.000 0.000
Cl1 0.0588(19) 0.0588(19) 0.083(4) 0.000 0.000 0.000
N1 0.047(5) 0.062(5) 0.066(5) -0.007(4) 0.002(4) 0.002(4)
C3 0.054(6) 0.067(7) 0.057(6) -0.014(5) -0.006(5) -0.002(5)
C7 0.060(6) 0.039(5) 0.066(7) -0.005(5) 0.007(5) -0.009(4)
C6 0.070(7) 0.057(6) 0.076(8) -0.001(5) 0.008(6) -0.003(5)
O1 0.208(14) 0.068(6) 0.092(7) -0.012(5) 0.008(6) 0.050(7)
C2 0.050(7) 0.072(8) 0.091(8) -0.006(6) 0.006(6) 0.002(5)
C1 0.053(6) 0.067(7) 0.071(7) -0.004(6) -0.002(5) 0.000(5)
C9 0.056(6) 0.068(7) 0.073(7) -0.008(5) -0.003(5) -0.006(5)
O3 0.086(8) 0.117(10) 0.349(19) -0.107(12) -0.024(10) 0.016(7)
C8 0.069(8) 0.073(8) 0.096(9) -0.021(7) -0.017(7) 0.012(7)
C5 0.060(7) 0.073(8) 0.109(10) -0.016(7) -0.023(7) -0.001(6)
N2 0.29(3) 0.078(12) 0.075(12) 0.000 0.000 0.091(15)
C10 0.056(7) 0.126(11) 0.076(8) -0.002(7) 0.008(6) -0.014(7)
C4 0.062(8) 0.101(10) 0.120(11) -0.029(9) -0.024(8) 0.016(7)
O4 0.064(5) 0.069(5) 0.145(9) -0.031(5) -0.037(5) 0.002(4)
O2 1.04(11) 0.135(16) 0.082(14) 0.000 0.000 0.26(4)
O2W 0.131(15) 0.131(15) 0.81(12) 0.000 0.000 0.000
O1W 0.33(5) 0.47(7) 0.43(7) 0.000 0.000 -0.10(4)

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 2.270(9) . ?
Tb1 O4 2.270(9) 2_655 ?
Tb1 O4 2.270(9) 15 ?
Tb1 O4 2.270(9) 16_545 ?
Tb1 O1 2.472(9) . ?
Tb1 O1 2.472(9) 16_545 ?
Tb1 O1 2.472(9) 15 ?
Tb1 O1 2.472(9) 2_655 ?
Tb1 N2 2.86(2) . ?
Tb1 N2 2.86(2) 15 ?
N1 C5 1.281(13) . ?
N1 C2 1.336(13) . ?
N1 C6 1.485(12) . ?
C3 C1 1.353(14) . ?
C3 C4 1.356(15) . ?
C3 C8 1.548(15) . ?
C7 C9 1.370(13) . ?
C7 C10 1.379(15) . ?
C7 C6 1.500(14) . ?
O1 N2 1.246(14) . ?
C2 C1 1.375(14) . ?
C9 C9 1.40(2) 10_556 ?
O3 C8 1.203(17) . ?
C8 O4 1.161(15) . ?
C5 C4 1.397(17) . ?
N2 O2 1.22(3) . ?
N2 O1 1.246(14) 2_655 ?
C10 C10 1.38(2) 10_556 ?

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 O4 162.6(5) . 2_655 ?
O4 Tb1 O4 91.32(8) . 15 ?
O4 Tb1 O4 91.32(8) 2_655 15 ?
O4 Tb1 O4 91.32(8) . 16_545 ?
O4 Tb1 O4 91.32(8) 2_655 16_545 ?
O4 Tb1 O4 162.6(5) 15 16_545 ?
O4 Tb1 O1 82.3(4) . . ?
O4 Tb1 O1 82.0(4) 2_655 . ?
O4 Tb1 O1 124.4(3) 15 . ?
O4 Tb1 O1 73.0(4) 16_545 . ?
O4 Tb1 O1 124.4(3) . 16_545 ?
O4 Tb1 O1 73.0(4) 2_655 16_545 ?
O4 Tb1 O1 82.0(4) 15 16_545 ?
O4 Tb1 O1 82.3(4) 16_545 16_545 ?
O1 Tb1 O1 144.3(3) . 16_545 ?
O4 Tb1 O1 73.0(4) . 15 ?
O4 Tb1 O1 124.4(3) 2_655 15 ?
O4 Tb1 O1 82.3(4) 15 15 ?
O4 Tb1 O1 82.0(4) 16_545 15 ?
O1 Tb1 O1 144.3(3) . 15 ?
O1 Tb1 O1 51.4(5) 16_545 15 ?
O4 Tb1 O1 82.0(4) . 2_655 ?
O4 Tb1 O1 82.3(4) 2_655 2_655 ?
O4 Tb1 O1 73.0(4) 15 2_655 ?
O4 Tb1 O1 124.4(3) 16_545 2_655 ?
O1 Tb1 O1 51.4(5) . 2_655 ?
O1 Tb1 O1 144.3(3) 16_545 2_655 ?
O1 Tb1 O1 144.3(3) 15 2_655 ?
O4 Tb1 N2 81.3(3) . . ?
O4 Tb1 N2 81.3(3) 2_655 . ?
O4 Tb1 N2 98.7(3) 15 . ?
O4 Tb1 N2 98.7(3) 16_545 . ?
O1 Tb1 N2 25.7(2) . . ?
O1 Tb1 N2 154.3(2) 16_545 . ?
O1 Tb1 N2 154.3(2) 15 . ?
O1 Tb1 N2 25.7(2) 2_655 . ?
O4 Tb1 N2 98.7(3) . 15 ?
O4 Tb1 N2 98.7(3) 2_655 15 ?
O4 Tb1 N2 81.3(3) 15 15 ?
O4 Tb1 N2 81.3(3) 16_545 15 ?
O1 Tb1 N2 154.3(2) . 15 ?
O1 Tb1 N2 25.7(2) 16_545 15 ?
O1 Tb1 N2 25.7(2) 15 15 ?
O1 Tb1 N2 154.3(2) 2_655 15 ?
N2 Tb1 N2 180.0 . 15 ?
C5 N1 C2 119.1(10) . . ?
C5 N1 C6 120.4(9) . . ?
C2 N1 C6 120.5(9) . . ?
C1 C3 C4 117.7(11) . . ?
C1 C3 C8 120.7(10) . . ?
C4 C3 C8 121.6(11) . . ?
C9 C7 C10 119.7(10) . . ?
C9 C7 C6 121.2(9) . . ?
C10 C7 C6 119.1(9) . . ?
N1 C6 C7 112.3(8) . . ?
N2 O1 Tb1 95.0(9) . . ?
N1 C2 C1 121.8(10) . . ?
C3 C1 C2 119.7(10) . . ?
C7 C9 C9 120.1(6) . 10_556 ?
O4 C8 O3 127.1(13) . . ?
O4 C8 C3 117.3(11) . . ?
O3 C8 C3 115.3(13) . . ?
N1 C5 C4 121.5(11) . . ?
O2 N2 O1 120.7(9) . 2_655 ?
O2 N2 O1 120.7(9) . . ?
O1 N2 O1 118.6(18) 2_655 . ?
O2 N2 Tb1 180.000(2) . . ?
O1 N2 Tb1 59.3(9) 2_655 . ?
O1 N2 Tb1 59.3(9) . . ?
C7 C10 C10 120.3(6) . 10_556 ?
C3 C4 C5 120.1(11) . . ?
C8 O4 Tb1 172.5(11) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.193
_database_code_depnum_ccdc_archive 'CCDC 1006521'
