# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Xin Liu'
_publ_contact_author_email       LIUXIN64@NANKAI.EDU.CN

_publ_section_title              
;
A Family of 3D Lanthanide Oxalatosuccinate with Rare
Structures: 3D Host Framework Incorporating 3D Alkali Metal Guest
Lattice
;
loop_
_publ_author_name
'Ping Zhu.'
'Hong-Yue Duan.'
'Yue-Qiang Gao.'
'Wen Gu.'
'Dai-Zheng Liao.'
;
Mei-Ling Liu
;
'Shi-Ping Yan.'

# Attachment '5_Nd.cif'

data_070413a
_database_code_depnum_ccdc_archive 'CCDC 644092'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H12 Nd O10'
_chemical_formula_weight         376.39

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Fddd

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   9.625(5)
_cell_length_b                   15.381(11)
_cell_length_c                   27.530(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4076(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    3628
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      26.29

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    2.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2912
_exptl_absorpt_coefficient_mu    5.139
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.717094
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            4950
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.60
_diffrn_reflns_theta_max         25.00
_reflns_number_total             903
_reflns_number_gt                824
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0186P)²+56.7450P] 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         903
_refine_ls_number_parameters     74
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0201
_refine_ls_wR_factor_ref         0.0490
_refine_ls_wR_factor_gt          0.0476
_refine_ls_goodness_of_fit_ref   1.083
_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
Nd1 Nd 0.1250 0.1250 0.509408(9) 0.01943(12) Uani 1 2 d S . .
O1 O 0.3670(3) 0.09179(18) 0.53950(11) 0.0330(7) Uani 1 1 d . . .
O2 O 0.3764(3) 0.22586(18) 0.51642(10) 0.0304(6) Uani 1 1 d . . .
O3 O 0.1141(3) 0.03874(16) 0.58513(9) 0.0240(6) Uani 1 1 d . . .
O4 O 0.2770(3) 0.12320(19) 0.43547(10) 0.0292(6) Uani 1 1 d D . .
H4A H 0.3072 0.1738 0.4286 0.035 Uiso 1 1 d RD . .
H4B H 0.2485 0.0931 0.4116 0.035 Uiso 1 1 d RD . .
C1 C 0.4342(4) 0.1584(3) 0.53110(15) 0.0248(8) Uani 1 1 d . . .
C2 C 0.5861(6) 0.1646(4) 0.5395(3) 0.0643(18) Uani 1 1 d . . .
H2A H 0.6249 0.2023 0.5148 0.077 Uiso 1 1 calc R . .
H2B H 0.6004 0.1929 0.5706 0.077 Uiso 1 1 calc R . .
C3 C 0.1250 0.0746(3) 0.6250 0.0163(10) Uani 1 2 d S . .
O5 O 0.6972(6) 0.1996(4) 0.4029(2) 0.112(2) Uani 1 1 d D . .
H5A H 0.6763 0.2303 0.4281 0.135 Uiso 1 1 d RD . .
H5B H 0.7297 0.2284 0.3780 0.135 Uiso 1 1 d RD . .


_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
Nd1 O2 2.402(3) 30_556 ?
Nd1 O2 2.402(3) 29_556 ?
Nd1 O3 2.473(3) . ?
Nd1 O3 2.473(3) 14_445 ?
Nd1 O4 2.507(3) . ?
Nd1 O4 2.507(3) 14_445 ?
Nd1 O1 2.525(3) 14_445 ?
Nd1 O1 2.525(3) . ?
Nd1 O2 2.881(3) 14_445 ?
Nd1 O2 2.881(3) . ?
Nd1 C1 3.078(4) 14_445 ?
Nd1 C1 3.078(4) . ?
O1 C1 1.234(5) . ?
O2 C1 1.244(5) . ?
O2 Nd1 2.402(3) 29_556 ?
O3 C3 1.233(3) . ?
O4 H4A 0.8512 . ?
O4 H4B 0.8505 . ?
C1 C2 1.483(7) . ?
C2 C2 1.430(10) 14_545 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 O3 1.233(3) 11_455 ?
C3 C3 1.550(10) 14_445 ?
O5 H5A 0.8626 . ?
O5 H5B 0.8764 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Nd1 O2 145.56(14) 30_556 29_556 ?
O2 Nd1 O3 74.78(9) 30_556 . ?
O2 Nd1 O3 139.61(9) 29_556 . ?
O2 Nd1 O3 139.61(9) 30_556 14_445 ?
O2 Nd1 O3 74.78(9) 29_556 14_445 ?
O3 Nd1 O3 65.11(12) . 14_445 ?
O2 Nd1 O4 75.27(10) 30_556 . ?
O2 Nd1 O4 76.91(10) 29_556 . ?
O3 Nd1 O4 134.68(9) . . ?
O3 Nd1 O4 131.72(9) 14_445 . ?
O2 Nd1 O4 76.90(10) 30_556 14_445 ?
O2 Nd1 O4 75.27(10) 29_556 14_445 ?
O3 Nd1 O4 131.72(9) . 14_445 ?
O3 Nd1 O4 134.69(9) 14_445 14_445 ?
O4 Nd1 O4 71.43(14) . 14_445 ?
O2 Nd1 O1 107.19(10) 30_556 14_445 ?
O2 Nd1 O1 84.19(10) 29_556 14_445 ?
O3 Nd1 O1 78.04(10) . 14_445 ?
O3 Nd1 O1 69.76(10) 14_445 14_445 ?
O4 Nd1 O1 143.83(10) . 14_445 ?
O4 Nd1 O1 74.08(10) 14_445 14_445 ?
O2 Nd1 O1 84.19(10) 30_556 . ?
O2 Nd1 O1 107.19(10) 29_556 . ?
O3 Nd1 O1 69.76(10) . . ?
O3 Nd1 O1 78.04(10) 14_445 . ?
O4 Nd1 O1 74.08(10) . . ?
O4 Nd1 O1 143.82(10) 14_445 . ?
O1 Nd1 O1 141.68(14) 14_445 . ?
O2 Nd1 O2 60.67(11) 30_556 14_445 ?
O2 Nd1 O2 121.97(12) 29_556 14_445 ?
O3 Nd1 O2 67.61(9) . 14_445 ?
O3 Nd1 O2 105.55(9) 14_445 14_445 ?
O4 Nd1 O2 122.59(9) . 14_445 ?
O4 Nd1 O2 64.54(9) 14_445 14_445 ?
O1 Nd1 O2 46.53(9) 14_445 14_445 ?
O1 Nd1 O2 130.10(9) . 14_445 ?
O2 Nd1 O2 121.97(12) 30_556 . ?
O2 Nd1 O2 60.67(12) 29_556 . ?
O3 Nd1 O2 105.55(9) . . ?
O3 Nd1 O2 67.60(9) 14_445 . ?
O4 Nd1 O2 64.54(9) . . ?
O4 Nd1 O2 122.59(9) 14_445 . ?
O1 Nd1 O2 130.10(9) 14_445 . ?
O1 Nd1 O2 46.53(9) . . ?
O2 Nd1 O2 172.32(11) 14_445 . ?
O2 Nd1 C1 84.45(11) 30_556 14_445 ?
O2 Nd1 C1 102.22(11) 29_556 14_445 ?
O3 Nd1 C1 72.89(10) . 14_445 ?
O3 Nd1 C1 88.12(10) 14_445 14_445 ?
O4 Nd1 C1 136.05(10) . 14_445 ?
O4 Nd1 C1 66.12(11) 14_445 14_445 ?
O1 Nd1 C1 22.81(10) 14_445 14_445 ?
O1 Nd1 C1 142.60(11) . 14_445 ?
O2 Nd1 C1 23.81(9) 14_445 14_445 ?
O2 Nd1 C1 152.74(9) . 14_445 ?
O2 Nd1 C1 102.22(11) 30_556 . ?
O2 Nd1 C1 84.45(11) 29_556 . ?
O3 Nd1 C1 88.11(10) . . ?
O3 Nd1 C1 72.89(10) 14_445 . ?
O4 Nd1 C1 66.12(11) . . ?
O4 Nd1 C1 136.05(10) 14_445 . ?
O1 Nd1 C1 142.60(11) 14_445 . ?
O1 Nd1 C1 22.81(10) . . ?
O2 Nd1 C1 152.74(9) 14_445 . ?
O2 Nd1 C1 23.81(9) . . ?
C1 Nd1 C1 157.62(16) 14_445 . ?
C1 O1 Nd1 104.7(2) . . ?
C1 O2 Nd1 153.5(3) . 29_556 ?
C1 O2 Nd1 87.0(2) . . ?
Nd1 O2 Nd1 119.33(11) 29_556 . ?
C3 O3 Nd1 120.4(3) . . ?
Nd1 O4 H4A 111.6 . . ?
Nd1 O4 H4B 116.5 . . ?
H4A O4 H4B 115.9 . . ?
O1 C1 O2 121.3(4) . . ?
O1 C1 C2 122.7(4) . . ?
O2 C1 C2 116.0(4) . . ?
O1 C1 Nd1 52.5(2) . . ?
O2 C1 Nd1 69.2(2) . . ?
C2 C1 Nd1 173.6(3) . . ?
C2 C2 C1 117.6(6) 14_545 . ?
C2 C2 H2A 107.9 14_545 . ?
C1 C2 H2A 107.9 . . ?
C2 C2 H2B 107.9 14_545 . ?
C1 C2 H2B 107.9 . . ?
H2A C2 H2B 107.2 . . ?
O3 C3 O3 126.8(5) 11_455 . ?
O3 C3 C3 116.6(2) 11_455 14_445 ?
O3 C3 C3 116.6(2) . 14_445 ?
H5A O5 H5B 115.9 . . ?

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
O2 Nd1 O1 C1 142.3(3) 30_556 . . . ?
O2 Nd1 O1 C1 -4.5(3) 29_556 . . . ?
O3 Nd1 O1 C1 -141.9(3) . . . . ?
O3 Nd1 O1 C1 -74.2(3) 14_445 . . . ?
O4 Nd1 O1 C1 65.9(3) . . . . ?
O4 Nd1 O1 C1 83.9(3) 14_445 . . . ?
O1 Nd1 O1 C1 -107.2(3) 14_445 . . . ?
O2 Nd1 O1 C1 -174.6(2) 14_445 . . . ?
O2 Nd1 O1 C1 -3.8(2) . . . . ?
C1 Nd1 O1 C1 -144.8(3) 14_445 . . . ?
O2 Nd1 O2 C1 -37.2(2) 30_556 . . . ?
O2 Nd1 O2 C1 -177.0(3) 29_556 . . . ?
O3 Nd1 O2 C1 44.3(2) . . . . ?
O3 Nd1 O2 C1 98.4(2) 14_445 . . . ?
O4 Nd1 O2 C1 -88.2(2) . . . . ?
O4 Nd1 O2 C1 -131.9(2) 14_445 . . . ?
O1 Nd1 O2 C1 131.6(2) 14_445 . . . ?
O1 Nd1 O2 C1 3.7(2) . . . . ?
O2 Nd1 O2 C1 70.8(2) 14_445 . . . ?
C1 Nd1 O2 C1 127.1(4) 14_445 . . . ?
O2 Nd1 O2 Nd1 139.85(16) 30_556 . . 29_556 ?
O2 Nd1 O2 Nd1 0.0 29_556 . . 29_556 ?
O3 Nd1 O2 Nd1 -138.63(12) . . . 29_556 ?
O3 Nd1 O2 Nd1 -84.59(13) 14_445 . . 29_556 ?
O4 Nd1 O2 Nd1 88.84(13) . . . 29_556 ?
O4 Nd1 O2 Nd1 45.15(16) 14_445 . . 29_556 ?
O1 Nd1 O2 Nd1 -51.32(18) 14_445 . . 29_556 ?
O1 Nd1 O2 Nd1 -179.28(18) . . . 29_556 ?
O2 Nd1 O2 Nd1 -112.21(11) 14_445 . . 29_556 ?
C1 Nd1 O2 Nd1 -55.9(3) 14_445 . . 29_556 ?
C1 Nd1 O2 Nd1 177.0(3) . . . 29_556 ?
O2 Nd1 O3 C3 171.9(2) 30_556 . . . ?
O2 Nd1 O3 C3 -10.5(3) 29_556 . . . ?
O3 Nd1 O3 C3 -3.29(10) 14_445 . . . ?
O4 Nd1 O3 C3 121.66(19) . . . . ?
O4 Nd1 O3 C3 -131.97(19) 14_445 . . . ?
O1 Nd1 O3 C3 -76.3(2) 14_445 . . . ?
O1 Nd1 O3 C3 82.6(2) . . . . ?
O2 Nd1 O3 C3 -124.0(2) 14_445 . . . ?
O2 Nd1 O3 C3 52.3(2) . . . . ?
C1 Nd1 O3 C3 -99.3(2) 14_445 . . . ?
C1 Nd1 O3 C3 68.7(2) . . . . ?
Nd1 O1 C1 O2 7.6(5) . . . . ?
Nd1 O1 C1 C2 -174.9(5) . . . . ?
Nd1 O2 C1 O1 179.4(4) 29_556 . . . ?
Nd1 O2 C1 O1 -6.4(4) . . . . ?
Nd1 O2 C1 C2 1.7(9) 29_556 . . . ?
Nd1 O2 C1 C2 175.9(5) . . . . ?
Nd1 O2 C1 Nd1 -174.2(6) 29_556 . . . ?
O2 Nd1 C1 O1 -38.5(3) 30_556 . . . ?
O2 Nd1 C1 O1 175.7(3) 29_556 . . . ?
O3 Nd1 C1 O1 35.4(3) . . . . ?
O3 Nd1 C1 O1 99.9(3) 14_445 . . . ?
O4 Nd1 C1 O1 -106.2(3) . . . . ?
O4 Nd1 C1 O1 -122.3(3) 14_445 . . . ?
O1 Nd1 C1 O1 102.8(3) 14_445 . . . ?
O2 Nd1 C1 O1 9.1(4) 14_445 . . . ?
O2 Nd1 C1 O1 173.1(4) . . . . ?
C1 Nd1 C1 O1 66.9(3) 14_445 . . . ?
O2 Nd1 C1 O2 148.37(19) 30_556 . . . ?
O2 Nd1 C1 O2 2.6(3) 29_556 . . . ?
O3 Nd1 C1 O2 -137.7(2) . . . . ?
O3 Nd1 C1 O2 -73.2(2) 14_445 . . . ?
O4 Nd1 C1 O2 80.7(2) . . . . ?
O4 Nd1 C1 O2 64.6(3) 14_445 . . . ?
O1 Nd1 C1 O2 -70.3(3) 14_445 . . . ?
O1 Nd1 C1 O2 -173.1(4) . . . . ?
O2 Nd1 C1 O2 -164.0(2) 14_445 . . . ?
C1 Nd1 C1 O2 -106.2(2) 14_445 . . . ?
O2 Nd1 C1 C2 4(4) 30_556 . . . ?
O2 Nd1 C1 C2 -142(4) 29_556 . . . ?
O3 Nd1 C1 C2 78(4) . . . . ?
O3 Nd1 C1 C2 142(4) 14_445 . . . ?
O4 Nd1 C1 C2 -64(4) . . . . ?
O4 Nd1 C1 C2 -80(4) 14_445 . . . ?
O1 Nd1 C1 C2 145(3) 14_445 . . . ?
O1 Nd1 C1 C2 42(3) . . . . ?
O2 Nd1 C1 C2 51(4) 14_445 . . . ?
O2 Nd1 C1 C2 -144(4) . . . . ?
C1 Nd1 C1 C2 109(4) 14_445 . . . ?
O1 C1 C2 C2 23.9(6) . . . 14_545 ?
O2 C1 C2 C2 -158.5(3) . . . 14_545 ?
Nd1 C1 C2 C2 -16(4) . . . 14_545 ?
Nd1 O3 C3 O3 -171.8(2) . . . 11_455 ?
Nd1 O3 C3 C3 8.2(2) . . . 14_445 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.104


# Attachment '070706A.cif'

data_070706a
_database_code_depnum_ccdc_archive 'CCDC 653360'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H6 Gd Na O10'
_chemical_formula_weight         406.34

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   6.2366(8)
_cell_length_b                   9.4082(12)
_cell_length_c                   15.699(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.103(2)
_cell_angle_gamma                90.00
_cell_volume                     919.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    3911
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      26.35

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    2.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             764
_exptl_absorpt_coefficient_mu    7.307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5229
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            5160
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         26.36
_reflns_number_total             1872
_reflns_number_gt                1722
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0399P)²+12.5318P] 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         1872
_refine_ls_number_parameters     154
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0837
_refine_ls_wR_factor_gt          0.0819
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.005
_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
Gd1 Gd 0.43665(4) 0.97357(3) 0.120856(18) 0.00855(13) Uani 1 1 d . . .
Na1 Na 0.9844(5) 0.9605(3) 0.2625(2) 0.0276(7) Uani 1 1 d D . .
O1 O 0.6928(7) 1.1063(5) 0.2127(3) 0.0215(11) Uani 1 1 d . . .
O2 O 0.7248(8) 1.3121(6) 0.2817(3) 0.0223(11) Uani 1 1 d . . .
O3 O 0.2755(8) 1.1076(5) 0.2352(3) 0.0203(11) Uani 1 1 d . . .
O4 O 0.3080(7) 1.3131(5) 0.3054(3) 0.0205(11) Uani 1 1 d . . .
O5 O 0.7356(7) 0.9951(5) 0.0302(3) 0.0133(9) Uani 1 1 d . . .
O6 O 1.0466(7) 0.9748(5) 0.1080(3) 0.0151(10) Uani 1 1 d . . .
O7 O 0.5737(9) 0.7828(5) -0.0773(3) 0.0218(11) Uani 1 1 d . . .
O8 O 0.4238(8) 0.7505(5) 0.0466(3) 0.0206(11) Uani 1 1 d . . .
C1 C 0.6200(10) 1.2101(7) 0.2520(4) 0.0150(13) Uani 1 1 d . . .
C2 C 0.3793(10) 1.2100(7) 0.2654(4) 0.0133(13) Uani 1 1 d . . .
C3 C 0.9385(10) 0.9911(6) 0.0405(4) 0.0111(12) Uani 1 1 d . . .
C4 C 0.5014(11) 0.7048(7) -0.0204(4) 0.0180(14) Uani 1 1 d . . .
C5 C 0.5024(17) 0.5459(8) -0.0376(5) 0.0315(19) Uani 1 1 d D . .
H5A H 0.3791 0.5233 -0.0755 0.038 Uiso 1 1 calc RD . .
H5B H 0.6301 0.5233 -0.0676 0.038 Uiso 1 1 calc R . .
O9 O 1.0059(12) 0.8169(10) 0.3817(5) 0.056(2) Uani 1 1 d D . .
H9A H 1.1166 0.7672 0.3931 0.067 Uiso 1 1 d RD . .
H9B H 0.9020 0.8140 0.4140 0.067 Uiso 1 1 d RD . .
O10 O 1.0038(17) 1.0994(12) 0.3834(6) 0.213(12) Uani 1 1 d D . .
H10A H 1.1114 1.1526 0.3933 0.256 Uiso 1 1 d RD . .
H10B H 0.9028 1.0987 0.4171 0.256 Uiso 1 1 d RD . .


_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 O7 2.392(5) 3_675 ?
Gd1 O8 2.400(5) . ?
Gd1 O2 2.414(5) 2_645 ?
Gd1 O5 2.415(5) . ?
Gd1 O6 2.430(5) 1_455 ?
Gd1 O1 2.438(5) . ?
Gd1 O4 2.441(5) 2_645 ?
Gd1 O3 2.453(5) . ?
Gd1 O5 2.566(5) 3_675 ?
Gd1 Na1 3.687(3) 1_455 ?
Gd1 Gd1 3.9491(7) 3_675 ?
Gd1 Na1 3.976(3) . ?
Na1 O10 2.302(7) . ?
Na1 O9 2.307(8) . ?
Na1 O3 2.340(5) 1_655 ?
Na1 O1 2.376(6) . ?
Na1 O2 2.419(6) 2_745 ?
Na1 O6 2.480(6) . ?
Na1 O4 2.485(6) 2_645 ?
Na1 Gd1 3.687(3) 1_655 ?
O1 C1 1.254(8) . ?
O2 C1 1.238(8) . ?
O2 Gd1 2.414(5) 2_655 ?
O2 Na1 2.419(6) 2_755 ?
O3 C2 1.241(8) . ?
O3 Na1 2.340(5) 1_455 ?
O4 C2 1.250(8) . ?
O4 Gd1 2.441(5) 2_655 ?
O4 Na1 2.485(6) 2_655 ?
O5 C3 1.268(8) . ?
O5 Gd1 2.566(5) 3_675 ?
O6 C3 1.234(8) . ?
O6 Gd1 2.430(5) 1_655 ?
O7 C4 1.258(8) . ?
O7 Gd1 2.392(5) 3_675 ?
O8 C4 1.257(9) . ?
C1 C2 1.527(9) . ?
C3 C3 1.529(13) 3_775 ?
C4 C5 1.519(10) . ?
C5 C5 1.466(16) 3_665 ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
O9 H9A 0.8448 . ?
O9 H9B 0.8444 . ?
O10 H10A 0.8449 . ?
O10 H10B 0.8443 . ?

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
O7 Gd1 O8 134.35(17) 3_675 . ?
O7 Gd1 O2 141.11(17) 3_675 2_645 ?
O8 Gd1 O2 75.75(18) . 2_645 ?
O7 Gd1 O5 76.16(17) 3_675 . ?
O8 Gd1 O5 78.07(16) . . ?
O2 Gd1 O5 142.02(16) 2_645 . ?
O7 Gd1 O6 87.73(17) 3_675 1_455 ?
O8 Gd1 O6 87.52(17) . 1_455 ?
O2 Gd1 O6 66.77(16) 2_645 1_455 ?
O5 Gd1 O6 138.76(16) . 1_455 ?
O7 Gd1 O1 71.63(18) 3_675 . ?
O8 Gd1 O1 137.66(17) . . ?
O2 Gd1 O1 103.30(19) 2_645 . ?
O5 Gd1 O1 78.67(16) . . ?
O6 Gd1 O1 131.90(16) 1_455 . ?
O7 Gd1 O4 137.33(17) 3_675 2_645 ?
O8 Gd1 O4 72.17(18) . 2_645 ?
O2 Gd1 O4 66.04(16) 2_645 2_645 ?
O5 Gd1 O4 80.03(16) . 2_645 ?
O6 Gd1 O4 131.82(16) 1_455 2_645 ?
O1 Gd1 O4 69.29(18) . 2_645 ?
O7 Gd1 O3 73.20(17) 3_675 . ?
O8 Gd1 O3 143.20(16) . . ?
O2 Gd1 O3 70.00(18) 2_645 . ?
O5 Gd1 O3 138.45(16) . . ?
O6 Gd1 O3 67.06(16) 1_455 . ?
O1 Gd1 O3 65.50(16) . . ?
O4 Gd1 O3 104.68(18) 2_645 . ?
O7 Gd1 O5 67.79(16) 3_675 3_675 ?
O8 Gd1 O5 69.52(16) . 3_675 ?
O2 Gd1 O5 119.32(16) 2_645 3_675 ?
O5 Gd1 O5 75.15(16) . 3_675 ?
O6 Gd1 O5 63.62(15) 1_455 3_675 ?
O1 Gd1 O5 135.70(17) . 3_675 ?
O4 Gd1 O5 137.67(17) 2_645 3_675 ?
O3 Gd1 O5 116.69(16) . 3_675 ?
O7 Gd1 Na1 101.23(13) 3_675 1_455 ?
O8 Gd1 Na1 104.92(13) . 1_455 ?
O2 Gd1 Na1 40.35(13) 2_645 1_455 ?
O5 Gd1 Na1 176.98(12) . 1_455 ?
O6 Gd1 Na1 41.86(12) 1_455 1_455 ?
O1 Gd1 Na1 99.13(13) . 1_455 ?
O4 Gd1 Na1 101.18(12) 2_645 1_455 ?
O3 Gd1 Na1 38.61(12) . 1_455 ?
O5 Gd1 Na1 105.39(11) 3_675 1_455 ?
O7 Gd1 Gd1 66.93(12) 3_675 3_675 ?
O8 Gd1 Gd1 69.28(12) . 3_675 ?
O2 Gd1 Gd1 143.15(14) 2_645 3_675 ?
O5 Gd1 Gd1 38.91(11) . 3_675 ?
O6 Gd1 Gd1 99.85(11) 1_455 3_675 ?
O1 Gd1 Gd1 110.18(13) . 3_675 ?
O4 Gd1 Gd1 112.00(12) 2_645 3_675 ?
O3 Gd1 Gd1 138.56(13) . 3_675 ?
O5 Gd1 Gd1 36.23(10) 3_675 3_675 ?
Na1 Gd1 Gd1 141.55(5) 1_455 3_675 ?
O7 Gd1 Na1 101.46(14) 3_675 . ?
O8 Gd1 Na1 104.48(13) . . ?
O2 Gd1 Na1 90.08(13) 2_645 . ?
O5 Gd1 Na1 70.42(12) . . ?
O6 Gd1 Na1 150.76(12) 1_455 . ?
O1 Gd1 Na1 33.82(12) . . ?
O4 Gd1 Na1 36.55(13) 2_645 . ?
O3 Gd1 Na1 88.88(12) . . ?
O5 Gd1 Na1 145.51(11) 3_675 . ?
Na1 Gd1 Na1 108.90(9) 1_455 . ?
Gd1 Gd1 Na1 109.31(5) 3_675 . ?
O10 Na1 O9 70.5(4) . . ?
O10 Na1 O3 79.0(3) . 1_655 ?
O9 Na1 O3 118.9(3) . 1_655 ?
O10 Na1 O1 87.1(3) . . ?
O9 Na1 O1 127.9(3) . . ?
O3 Na1 O1 100.7(2) 1_655 . ?
O10 Na1 O2 123.9(3) . 2_745 ?
O9 Na1 O2 83.3(3) . 2_745 ?
O3 Na1 O2 71.8(2) 1_655 2_745 ?
O1 Na1 O2 144.2(2) . 2_745 ?
O10 Na1 O6 140.5(3) . . ?
O9 Na1 O6 145.1(3) . . ?
O3 Na1 O6 67.98(18) 1_655 . ?
O1 Na1 O6 78.72(19) . . ?
O2 Na1 O6 65.91(18) 2_745 . ?
O10 Na1 O4 132.4(3) . 2_645 ?
O9 Na1 O4 91.7(2) . 2_645 ?
O3 Na1 O4 144.1(2) 1_655 2_645 ?
O1 Na1 O4 69.53(19) . 2_645 ?
O2 Na1 O4 95.7(2) 2_745 2_645 ?
O6 Na1 O4 76.17(19) . 2_645 ?
O10 Na1 Gd1 118.1(3) . 1_655 ?
O9 Na1 Gd1 119.8(2) . 1_655 ?
O3 Na1 Gd1 40.85(13) 1_655 1_655 ?
O1 Na1 Gd1 112.29(17) . 1_655 ?
O2 Na1 Gd1 40.25(12) 2_745 1_655 ?
O6 Na1 Gd1 40.83(12) . 1_655 ?
O4 Na1 Gd1 109.13(16) 2_645 1_655 ?
O10 Na1 Gd1 116.7(3) . . ?
O9 Na1 Gd1 118.8(2) . . ?
O3 Na1 Gd1 122.06(17) 1_655 . ?
O1 Na1 Gd1 34.82(13) . . ?
O2 Na1 Gd1 119.48(18) 2_745 . ?
O6 Na1 Gd1 68.07(13) . . ?
O4 Na1 Gd1 35.81(12) 2_645 . ?
Gd1 Na1 Gd1 108.90(9) 1_655 . ?
C1 O1 Na1 125.4(4) . . ?
C1 O1 Gd1 116.6(4) . . ?
Na1 O1 Gd1 111.4(2) . . ?
C1 O2 Gd1 119.7(4) . 2_655 ?
C1 O2 Na1 136.8(5) . 2_755 ?
Gd1 O2 Na1 99.40(19) 2_655 2_755 ?
C2 O3 Na1 141.5(4) . 1_455 ?
C2 O3 Gd1 116.9(4) . . ?
Na1 O3 Gd1 100.55(19) 1_455 . ?
C2 O4 Gd1 118.5(4) . 2_655 ?
C2 O4 Na1 119.4(4) . 2_655 ?
Gd1 O4 Na1 107.6(2) 2_655 2_655 ?
C3 O5 Gd1 136.0(4) . . ?
C3 O5 Gd1 119.1(4) . 3_675 ?
Gd1 O5 Gd1 104.85(16) . 3_675 ?
C3 O6 Gd1 124.7(4) . 1_655 ?
C3 O6 Na1 137.7(4) . . ?
Gd1 O6 Na1 97.30(18) 1_655 . ?
C4 O7 Gd1 139.2(5) . 3_675 ?
C4 O8 Gd1 134.6(4) . . ?
O2 C1 O1 126.2(6) . . ?
O2 C1 C2 116.9(6) . . ?
O1 C1 C2 116.9(6) . . ?
O3 C2 O4 127.0(6) . . ?
O3 C2 C1 116.4(6) . . ?
O4 C2 C1 116.6(6) . . ?
O6 C3 O5 127.5(6) . . ?
O6 C3 C3 116.9(7) . 3_775 ?
O5 C3 C3 115.6(7) . 3_775 ?
O8 C4 O7 124.2(6) . . ?
O8 C4 C5 119.5(6) . . ?
O7 C4 C5 116.3(6) . . ?
C5 C5 C4 115.8(8) 3_665 . ?
C5 C5 H5A 108.3 3_665 . ?
C4 C5 H5A 108.3 . . ?
C5 C5 H5B 108.3 3_665 . ?
C4 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
Na1 O9 H9A 120.5 . . ?
Na1 O9 H9B 119.5 . . ?
H9A O9 H9B 120.0 . . ?
Na1 O10 H10A 119.6 . . ?
Na1 O10 H10B 120.4 . . ?
H10A O10 H10B 120.0 . . ?

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
O7 Gd1 Na1 O10 63.0(4) 3_675 . . . ?
O8 Gd1 Na1 O10 -154.9(3) . . . . ?
O2 Gd1 Na1 O10 -79.6(4) 2_645 . . . ?
O5 Gd1 Na1 O10 133.7(4) . . . . ?
O6 Gd1 Na1 O10 -43.2(4) 1_455 . . . ?
O1 Gd1 Na1 O10 34.7(4) . . . . ?
O4 Gd1 Na1 O10 -126.5(4) 2_645 . . . ?
O3 Gd1 Na1 O10 -9.6(3) . . . . ?
O5 Gd1 Na1 O10 130.3(4) 3_675 . . . ?
Na1 Gd1 Na1 O10 -43.2(3) 1_455 . . . ?
Gd1 Gd1 Na1 O10 132.3(3) 3_675 . . . ?
O7 Gd1 Na1 O9 144.3(3) 3_675 . . . ?
O8 Gd1 Na1 O9 -73.6(3) . . . . ?
O2 Gd1 Na1 O9 1.7(3) 2_645 . . . ?
O5 Gd1 Na1 O9 -145.0(3) . . . . ?
O6 Gd1 Na1 O9 38.1(4) 1_455 . . . ?
O1 Gd1 Na1 O9 116.0(4) . . . . ?
O4 Gd1 Na1 O9 -45.2(3) 2_645 . . . ?
O3 Gd1 Na1 O9 71.7(3) . . . . ?
O5 Gd1 Na1 O9 -148.4(3) 3_675 . . . ?
Na1 Gd1 Na1 O9 38.1(3) 1_455 . . . ?
Gd1 Gd1 Na1 O9 -146.3(3) 3_675 . . . ?
O7 Gd1 Na1 O3 -30.6(2) 3_675 . . 1_655 ?
O8 Gd1 Na1 O3 111.5(2) . . . 1_655 ?
O2 Gd1 Na1 O3 -173.2(2) 2_645 . . 1_655 ?
O5 Gd1 Na1 O3 40.1(2) . . . 1_655 ?
O6 Gd1 Na1 O3 -136.8(3) 1_455 . . 1_655 ?
O1 Gd1 Na1 O3 -58.9(3) . . . 1_655 ?
O4 Gd1 Na1 O3 139.9(3) 2_645 . . 1_655 ?
O3 Gd1 Na1 O3 -103.2(2) . . . 1_655 ?
O5 Gd1 Na1 O3 36.7(3) 3_675 . . 1_655 ?
Na1 Gd1 Na1 O3 -136.80(16) 1_455 . . 1_655 ?
Gd1 Gd1 Na1 O3 38.8(2) 3_675 . . 1_655 ?
O7 Gd1 Na1 O1 28.3(3) 3_675 . . . ?
O8 Gd1 Na1 O1 170.4(3) . . . . ?
O2 Gd1 Na1 O1 -114.3(3) 2_645 . . . ?
O5 Gd1 Na1 O1 99.0(3) . . . . ?
O6 Gd1 Na1 O1 -77.9(3) 1_455 . . . ?
O4 Gd1 Na1 O1 -161.1(3) 2_645 . . . ?
O3 Gd1 Na1 O1 -44.3(3) . . . . ?
O5 Gd1 Na1 O1 95.6(3) 3_675 . . . ?
Na1 Gd1 Na1 O1 -77.9(2) 1_455 . . . ?
Gd1 Gd1 Na1 O1 97.7(2) 3_675 . . . ?
O7 Gd1 Na1 O2 -116.6(2) 3_675 . . 2_745 ?
O8 Gd1 Na1 O2 25.5(2) . . . 2_745 ?
O2 Gd1 Na1 O2 100.8(2) 2_645 . . 2_745 ?
O5 Gd1 Na1 O2 -46.0(2) . . . 2_745 ?
O6 Gd1 Na1 O2 137.2(3) 1_455 . . 2_745 ?
O1 Gd1 Na1 O2 -145.0(3) . . . 2_745 ?
O4 Gd1 Na1 O2 53.9(3) 2_645 . . 2_745 ?
O3 Gd1 Na1 O2 170.8(2) . . . 2_745 ?
O5 Gd1 Na1 O2 -49.3(3) 3_675 . . 2_745 ?
Na1 Gd1 Na1 O2 137.15(15) 1_455 . . 2_745 ?
Gd1 Gd1 Na1 O2 -47.27(18) 3_675 . . 2_745 ?
O7 Gd1 Na1 O6 -73.77(18) 3_675 . . . ?
O8 Gd1 Na1 O6 68.32(18) . . . . ?
O2 Gd1 Na1 O6 143.62(19) 2_645 . . . ?
O5 Gd1 Na1 O6 -3.11(17) . . . . ?
O6 Gd1 Na1 O6 -180.0(3) 1_455 . . . ?
O1 Gd1 Na1 O6 -102.1(3) . . . . ?
O4 Gd1 Na1 O6 96.8(2) 2_645 . . . ?
O3 Gd1 Na1 O6 -146.38(18) . . . . ?
O5 Gd1 Na1 O6 -6.5(3) 3_675 . . . ?
Na1 Gd1 Na1 O6 180.00(12) 1_455 . . . ?
Gd1 Gd1 Na1 O6 -4.42(14) 3_675 . . . ?
O7 Gd1 Na1 O4 -170.5(2) 3_675 . . 2_645 ?
O8 Gd1 Na1 O4 -28.4(2) . . . 2_645 ?
O2 Gd1 Na1 O4 46.9(2) 2_645 . . 2_645 ?
O5 Gd1 Na1 O4 -99.9(2) . . . 2_645 ?
O6 Gd1 Na1 O4 83.3(3) 1_455 . . 2_645 ?
O1 Gd1 Na1 O4 161.1(3) . . . 2_645 ?
O3 Gd1 Na1 O4 116.9(2) . . . 2_645 ?
O5 Gd1 Na1 O4 -103.2(3) 3_675 . . 2_645 ?
Na1 Gd1 Na1 O4 83.2(2) 1_455 . . 2_645 ?
Gd1 Gd1 Na1 O4 -101.2(2) 3_675 . . 2_645 ?
O7 Gd1 Na1 Gd1 -73.77(14) 3_675 . . 1_655 ?
O8 Gd1 Na1 Gd1 68.32(14) . . . 1_655 ?
O2 Gd1 Na1 Gd1 143.62(14) 2_645 . . 1_655 ?
O5 Gd1 Na1 Gd1 -3.11(13) . . . 1_655 ?
O6 Gd1 Na1 Gd1 -180.0(2) 1_455 . . 1_655 ?
O1 Gd1 Na1 Gd1 -102.1(2) . . . 1_655 ?
O4 Gd1 Na1 Gd1 96.7(2) 2_645 . . 1_655 ?
O3 Gd1 Na1 Gd1 -146.39(14) . . . 1_655 ?
O5 Gd1 Na1 Gd1 -6.5(2) 3_675 . . 1_655 ?
Na1 Gd1 Na1 Gd1 180.0 1_455 . . 1_655 ?
Gd1 Gd1 Na1 Gd1 -4.43(8) 3_675 . . 1_655 ?
O10 Na1 O1 C1 0.6(6) . . . . ?
O9 Na1 O1 C1 62.9(7) . . . . ?
O3 Na1 O1 C1 -77.6(6) 1_655 . . . ?
O2 Na1 O1 C1 -151.3(5) 2_745 . . . ?
O6 Na1 O1 C1 -142.3(6) . . . . ?
O4 Na1 O1 C1 138.4(6) 2_645 . . . ?
Gd1 Na1 O1 C1 -118.6(5) 1_655 . . . ?
Gd1 Na1 O1 C1 150.1(7) . . . . ?
O10 Na1 O1 Gd1 -149.4(3) . . . . ?
O9 Na1 O1 Gd1 -87.1(4) . . . . ?
O3 Na1 O1 Gd1 132.4(2) 1_655 . . . ?
O2 Na1 O1 Gd1 58.7(4) 2_745 . . . ?
O6 Na1 O1 Gd1 67.6(2) . . . . ?
O4 Na1 O1 Gd1 -11.6(2) 2_645 . . . ?
Gd1 Na1 O1 Gd1 91.4(2) 1_655 . . . ?
O7 Gd1 O1 C1 56.4(5) 3_675 . . . ?
O8 Gd1 O1 C1 -166.7(4) . . . . ?
O2 Gd1 O1 C1 -83.4(5) 2_645 . . . ?
O5 Gd1 O1 C1 135.4(5) . . . . ?
O6 Gd1 O1 C1 -12.8(6) 1_455 . . . ?
O4 Gd1 O1 C1 -141.0(5) 2_645 . . . ?
O3 Gd1 O1 C1 -23.0(5) . . . . ?
O5 Gd1 O1 C1 80.9(5) 3_675 . . . ?
Na1 Gd1 O1 C1 -42.5(5) 1_455 . . . ?
Gd1 Gd1 O1 C1 112.2(5) 3_675 . . . ?
Na1 Gd1 O1 C1 -152.9(6) . . . . ?
O7 Gd1 O1 Na1 -150.7(3) 3_675 . . . ?
O8 Gd1 O1 Na1 -13.8(4) . . . . ?
O2 Gd1 O1 Na1 69.5(2) 2_645 . . . ?
O5 Gd1 O1 Na1 -71.6(2) . . . . ?
O6 Gd1 O1 Na1 140.1(2) 1_455 . . . ?
O4 Gd1 O1 Na1 11.9(2) 2_645 . . . ?
O3 Gd1 O1 Na1 129.9(3) . . . . ?
O5 Gd1 O1 Na1 -126.2(2) 3_675 . . . ?
Na1 Gd1 O1 Na1 110.5(2) 1_455 . . . ?
Gd1 Gd1 O1 Na1 -94.8(2) 3_675 . . . ?
O7 Gd1 O3 C2 -54.3(5) 3_675 . . . ?
O8 Gd1 O3 C2 161.1(4) . . . . ?
O2 Gd1 O3 C2 138.6(5) 2_645 . . . ?
O5 Gd1 O3 C2 -10.1(6) . . . . ?
O6 Gd1 O3 C2 -149.0(5) 1_455 . . . ?
O1 Gd1 O3 C2 22.8(5) . . . . ?
O4 Gd1 O3 C2 81.4(5) 2_645 . . . ?
O5 Gd1 O3 C2 -107.8(5) 3_675 . . . ?
Na1 Gd1 O3 C2 171.0(6) 1_455 . . . ?
Gd1 Gd1 O3 C2 -70.5(5) 3_675 . . . ?
Na1 Gd1 O3 C2 48.1(5) . . . . ?
O7 Gd1 O3 Na1 134.7(2) 3_675 . . 1_455 ?
O8 Gd1 O3 Na1 -9.9(4) . . . 1_455 ?
O2 Gd1 O3 Na1 -32.43(19) 2_645 . . 1_455 ?
O5 Gd1 O3 Na1 178.91(18) . . . 1_455 ?
O6 Gd1 O3 Na1 40.00(18) 1_455 . . 1_455 ?
O1 Gd1 O3 Na1 -148.2(3) . . . 1_455 ?
O4 Gd1 O3 Na1 -89.6(2) 2_645 . . 1_455 ?
O5 Gd1 O3 Na1 81.2(2) 3_675 . . 1_455 ?
Gd1 Gd1 O3 Na1 118.55(17) 3_675 . . 1_455 ?
Na1 Gd1 O3 Na1 -122.93(19) . . . 1_455 ?
O7 Gd1 O5 C3 111.6(6) 3_675 . . . ?
O8 Gd1 O5 C3 -106.4(6) . . . . ?
O2 Gd1 O5 C3 -59.2(7) 2_645 . . . ?
O6 Gd1 O5 C3 -178.5(5) 1_455 . . . ?
O1 Gd1 O5 C3 38.0(6) . . . . ?
O4 Gd1 O5 C3 -32.7(6) 2_645 . . . ?
O3 Gd1 O5 C3 68.2(6) . . . . ?
O5 Gd1 O5 C3 -178.1(7) 3_675 . . . ?
Na1 Gd1 O5 C3 81(2) 1_455 . . . ?
Gd1 Gd1 O5 C3 -178.1(7) 3_675 . . . ?
Na1 Gd1 O5 C3 3.9(6) . . . . ?
O7 Gd1 O5 Gd1 -70.28(18) 3_675 . . 3_675 ?
O8 Gd1 O5 Gd1 71.71(18) . . . 3_675 ?
O2 Gd1 O5 Gd1 118.9(3) 2_645 . . 3_675 ?
O6 Gd1 O5 Gd1 -0.3(3) 1_455 . . 3_675 ?
O1 Gd1 O5 Gd1 -143.9(2) . . . 3_675 ?
O4 Gd1 O5 Gd1 145.4(2) 2_645 . . 3_675 ?
O3 Gd1 O5 Gd1 -113.7(2) . . . 3_675 ?
O5 Gd1 O5 Gd1 0.0 3_675 . . 3_675 ?
Na1 Gd1 O5 Gd1 -101(2) 1_455 . . 3_675 ?
Na1 Gd1 O5 Gd1 -178.03(18) . . . 3_675 ?
O10 Na1 O6 C3 -99.2(8) . . . . ?
O9 Na1 O6 C3 115.9(7) . . . . ?
O3 Na1 O6 C3 -134.7(7) 1_655 . . . ?
O1 Na1 O6 C3 -28.1(6) . . . . ?
O2 Na1 O6 C3 146.1(7) 2_745 . . . ?
O4 Na1 O6 C3 43.3(6) 2_645 . . . ?
Gd1 Na1 O6 C3 -173.4(7) 1_655 . . . ?
Gd1 Na1 O6 C3 6.6(6) . . . . ?
O10 Na1 O6 Gd1 74.2(5) . . . 1_655 ?
O9 Na1 O6 Gd1 -70.7(5) . . . 1_655 ?
O3 Na1 O6 Gd1 38.74(18) 1_655 . . 1_655 ?
O1 Na1 O6 Gd1 145.3(2) . . . 1_655 ?
O2 Na1 O6 Gd1 -40.43(18) 2_745 . . 1_655 ?
O4 Na1 O6 Gd1 -143.2(2) 2_645 . . 1_655 ?
Gd1 Na1 O6 Gd1 -179.99(17) . . . 1_655 ?
O7 Gd1 O8 C4 39.0(8) 3_675 . . . ?
O2 Gd1 O8 C4 -169.9(7) 2_645 . . . ?
O5 Gd1 O8 C4 -17.7(7) . . . . ?
O6 Gd1 O8 C4 123.4(7) 1_455 . . . ?
O1 Gd1 O8 C4 -75.7(7) . . . . ?
O4 Gd1 O8 C4 -100.9(7) 2_645 . . . ?
O3 Gd1 O8 C4 168.2(6) . . . . ?
O5 Gd1 O8 C4 60.7(7) 3_675 . . . ?
Na1 Gd1 O8 C4 161.9(6) 1_455 . . . ?
Gd1 Gd1 O8 C4 21.9(6) 3_675 . . . ?
Na1 Gd1 O8 C4 -83.6(7) . . . . ?
Gd1 O2 C1 O1 -167.5(5) 2_655 . . . ?
Na1 O2 C1 O1 40.6(11) 2_755 . . . ?
Gd1 O2 C1 C2 11.9(8) 2_655 . . . ?
Na1 O2 C1 C2 -140.0(5) 2_755 . . . ?
Na1 O1 C1 O2 52.8(10) . . . . ?
Gd1 O1 C1 O2 -158.5(6) . . . . ?
Na1 O1 C1 C2 -126.6(5) . . . . ?
Gd1 O1 C1 C2 22.1(8) . . . . ?
Na1 O3 C2 O4 -35.3(12) 1_455 . . . ?
Gd1 O3 C2 O4 159.0(6) . . . . ?
Na1 O3 C2 C1 144.8(6) 1_455 . . . ?
Gd1 O3 C2 C1 -20.9(7) . . . . ?
Gd1 O4 C2 O3 168.7(5) 2_655 . . . ?
Na1 O4 C2 O3 -56.8(9) 2_655 . . . ?
Gd1 O4 C2 C1 -11.5(8) 2_655 . . . ?
Na1 O4 C2 C1 123.1(5) 2_655 . . . ?
O2 C1 C2 O3 179.8(6) . . . . ?
O1 C1 C2 O3 -0.8(9) . . . . ?
O2 C1 C2 O4 -0.1(9) . . . . ?
O1 C1 C2 O4 179.3(6) . . . . ?
Gd1 O6 C3 O5 -178.7(5) 1_655 . . . ?
Na1 O6 C3 O5 -6.6(11) . . . . ?
Gd1 O6 C3 C3 1.2(9) 1_655 . . 3_775 ?
Na1 O6 C3 C3 173.3(5) . . . 3_775 ?
Gd1 O5 C3 O6 -1.0(11) . . . . ?
Gd1 O5 C3 O6 -178.9(5) 3_675 . . . ?
Gd1 O5 C3 C3 179.1(4) . . . 3_775 ?
Gd1 O5 C3 C3 1.2(9) 3_675 . . 3_775 ?
Gd1 O8 C4 O7 -16.8(11) . . . . ?
Gd1 O8 C4 C5 165.8(6) . . . . ?
Gd1 O7 C4 O8 -15.5(12) 3_675 . . . ?
Gd1 O7 C4 C5 162.0(6) 3_675 . . . ?
O8 C4 C5 C5 -24.7(15) . . . 3_665 ?
O7 C4 C5 C5 157.8(10) . . . 3_665 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.36
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         3.580
_refine_diff_density_min         -3.521
_refine_diff_density_rms         0.240

# Attachment '2.cif'

data_071127b
_database_code_depnum_ccdc_archive 'CCDC 669039'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H6 Eu Na O10'
_chemical_formula_weight         401.05

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   6.2755(8)
_cell_length_b                   9.4656(12)
_cell_length_c                   15.795(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.158(2)
_cell_angle_gamma                90.00
_cell_volume                     936.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    3503
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      26.36

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    2.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    6.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3166
_exptl_absorpt_correction_T_max  0.4499
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            5173
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         26.37
_reflns_number_total             1907
_reflns_number_gt                1738
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0217P)²+0.9884P] 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         1907
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0238
_refine_ls_wR_factor_ref         0.0559
_refine_ls_wR_factor_gt          0.0545
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_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 0.43681(3) 0.97356(2) 0.120789(12) 0.00744(9) Uani 1 1 d . . .
Na1 Na 0.9853(3) 0.9599(2) 0.26225(13) 0.0265(5) Uani 1 1 d . . .
O1 O 0.6926(5) 1.1055(3) 0.21370(19) 0.0199(7) Uani 1 1 d . . .
O2 O 0.7231(5) 1.3118(3) 0.28148(19) 0.0206(7) Uani 1 1 d . . .
O3 O 0.2764(5) 1.1073(3) 0.23550(19) 0.0194(7) Uani 1 1 d . . .
O4 O 0.3081(5) 1.3126(4) 0.3051(2) 0.0202(7) Uani 1 1 d . . .
O5 O 0.7361(5) 0.9951(3) 0.02982(19) 0.0120(6) Uani 1 1 d . . .
O6 O 1.0445(5) 0.9749(3) 0.10783(18) 0.0143(7) Uani 1 1 d . . .
O7 O 0.5742(5) 0.7828(3) -0.07687(19) 0.0205(7) Uani 1 1 d . . .
O8 O 0.4242(5) 0.7501(3) 0.04634(19) 0.0204(7) Uani 1 1 d . . .
C1 C 0.6205(7) 1.2095(5) 0.2523(3) 0.0134(9) Uani 1 1 d . . .
C2 C 0.3807(7) 1.2099(5) 0.2653(2) 0.0125(9) Uani 1 1 d . . .
C3 C 0.9383(7) 0.9909(4) 0.0403(3) 0.0099(9) Uani 1 1 d . . .
C4 C 0.4984(7) 0.7039(5) -0.0207(3) 0.0174(10) Uani 1 1 d . . .
C5 C 0.5025(10) 0.5480(5) -0.0377(3) 0.0291(13) Uani 1 1 d . . .
H5A H 0.3812 0.5251 -0.0759 0.035 Uiso 1 1 calc R . .
H5B H 0.6303 0.5270 -0.0671 0.035 Uiso 1 1 calc R . .
O9 O 1.0042(7) 0.8164(6) 0.3817(3) 0.0526(12) Uani 1 1 d . . .
H9A H 1.1149 0.7667 0.3931 0.063 Uiso 1 1 d R . .
H9B H 0.9003 0.8135 0.4140 0.063 Uiso 1 1 d R . .
O10 O 1.0068(8) 1.1331(6) 0.4056(4) 0.0804(18) Uani 1 1 d . . .
H10A H 1.1144 1.1863 0.4155 0.096 Uiso 1 1 d R . .
H10B H 0.9059 1.1325 0.4393 0.096 Uiso 1 1 d R . .


_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 O7 2.409(3) 3_675 ?
Eu1 O8 2.419(3) . ?
Eu1 O2 2.430(3) 2_645 ?
Eu1 O5 2.435(3) . ?
Eu1 O1 2.455(3) . ?
Eu1 O4 2.459(3) 2_645 ?
Eu1 O6 2.459(3) 1_455 ?
Eu1 O3 2.470(3) . ?
Eu1 O5 2.577(3) 3_675 ?
Eu1 C1 3.236(4) 2_645 ?
Eu1 C2 3.248(4) 2_645 ?
Eu1 Na1 3.706(2) 1_455 ?
Na1 O9 2.323(5) . ?
Na1 O3 2.355(3) 1_655 ?
Na1 O1 2.389(4) . ?
Na1 O2 2.435(4) 2_745 ?
Na1 O6 2.491(3) . ?
Na1 O4 2.500(4) 2_645 ?
Na1 O10 2.793(7) . ?
Na1 Eu1 3.7059(19) 1_655 ?
O1 C1 1.256(5) . ?
O2 C1 1.238(5) . ?
O2 Eu1 2.430(3) 2_655 ?
O2 Na1 2.435(4) 2_755 ?
O3 C2 1.249(5) . ?
O3 Na1 2.355(3) 1_455 ?
O4 C2 1.257(5) . ?
O4 Eu1 2.459(3) 2_655 ?
O4 Na1 2.500(4) 2_655 ?
O5 C3 1.271(5) . ?
O5 Eu1 2.577(3) 3_675 ?
O6 C3 1.236(5) . ?
O6 Eu1 2.459(3) 1_655 ?
O7 C4 1.271(5) . ?
O7 Eu1 2.409(3) 3_675 ?
O8 C4 1.259(5) . ?
C1 C2 1.530(6) . ?
C1 Eu1 3.236(4) 2_655 ?
C2 Eu1 3.248(4) 2_655 ?
C3 C3 1.535(8) 3_775 ?
C4 C5 1.500(7) . ?
C5 C5 1.499(10) 3_665 ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
O9 H9A 0.8499 . ?
O9 H9B 0.8500 . ?
O10 H10A 0.8500 . ?
O10 H10B 0.8499 . ?

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
O7 Eu1 O8 134.24(10) 3_675 . ?
O7 Eu1 O2 141.26(11) 3_675 2_645 ?
O8 Eu1 O2 75.79(11) . 2_645 ?
O7 Eu1 O5 76.15(10) 3_675 . ?
O8 Eu1 O5 77.99(10) . . ?
O2 Eu1 O5 141.86(10) 2_645 . ?
O7 Eu1 O1 72.09(11) 3_675 . ?
O8 Eu1 O1 137.56(10) . . ?
O2 Eu1 O1 102.71(11) 2_645 . ?
O5 Eu1 O1 79.06(10) . . ?
O7 Eu1 O4 137.56(11) 3_675 2_645 ?
O8 Eu1 O4 72.09(11) . 2_645 ?
O2 Eu1 O4 65.68(10) 2_645 2_645 ?
O5 Eu1 O4 80.19(10) . 2_645 ?
O1 Eu1 O4 69.14(11) . 2_645 ?
O7 Eu1 O6 87.61(11) 3_675 1_455 ?
O8 Eu1 O6 87.61(11) . 1_455 ?
O2 Eu1 O6 67.02(10) 2_645 1_455 ?
O5 Eu1 O6 138.72(10) . 1_455 ?
O1 Eu1 O6 131.72(10) . 1_455 ?
O4 Eu1 O6 131.71(10) 2_645 1_455 ?
O7 Eu1 O3 73.38(10) 3_675 . ?
O8 Eu1 O3 143.23(10) . . ?
O2 Eu1 O3 69.98(11) 2_645 . ?
O5 Eu1 O3 138.48(10) . . ?
O1 Eu1 O3 65.18(10) . . ?
O4 Eu1 O3 104.45(11) 2_645 . ?
O6 Eu1 O3 67.15(10) 1_455 . ?
O7 Eu1 O5 67.66(10) 3_675 3_675 ?
O8 Eu1 O5 69.58(10) . 3_675 ?
O2 Eu1 O5 119.44(10) 2_645 3_675 ?
O5 Eu1 O5 75.21(10) . 3_675 ?
O1 Eu1 O5 136.16(10) . 3_675 ?
O4 Eu1 O5 137.78(10) 2_645 3_675 ?
O6 Eu1 O5 63.51(9) 1_455 3_675 ?
O3 Eu1 O5 116.76(10) . 3_675 ?
O7 Eu1 C1 156.30(10) 3_675 2_645 ?
O8 Eu1 C1 67.91(11) . 2_645 ?
O2 Eu1 C1 19.28(10) 2_645 2_645 ?
O5 Eu1 C1 123.07(10) . 2_645 ?
O1 Eu1 C1 96.55(11) . 2_645 ?
O4 Eu1 C1 47.03(10) 2_645 2_645 ?
O6 Eu1 C1 84.87(10) 1_455 2_645 ?
O3 Eu1 C1 82.99(11) . 2_645 ?
O5 Eu1 C1 127.24(10) 3_675 2_645 ?
O7 Eu1 C2 154.03(11) 3_675 2_645 ?
O8 Eu1 C2 66.32(10) . 2_645 ?
O2 Eu1 C2 46.32(10) 2_645 2_645 ?
O5 Eu1 C2 97.54(10) . 2_645 ?
O1 Eu1 C2 82.01(11) . 2_645 ?
O4 Eu1 C2 19.93(10) 2_645 2_645 ?
O6 Eu1 C2 111.77(10) 1_455 2_645 ?
O3 Eu1 C2 97.66(10) . 2_645 ?
O5 Eu1 C2 135.84(10) 3_675 2_645 ?
C1 Eu1 C2 27.30(10) 2_645 2_645 ?
O7 Eu1 Na1 101.33(8) 3_675 1_455 ?
O8 Eu1 Na1 104.89(8) . 1_455 ?
O2 Eu1 Na1 40.42(8) 2_645 1_455 ?
O5 Eu1 Na1 177.09(8) . 1_455 ?
O1 Eu1 Na1 98.84(8) . 1_455 ?
O4 Eu1 Na1 101.00(7) 2_645 1_455 ?
O6 Eu1 Na1 41.86(7) 1_455 1_455 ?
O3 Eu1 Na1 38.70(8) . 1_455 ?
O5 Eu1 Na1 105.29(7) 3_675 1_455 ?
C1 Eu1 Na1 58.99(8) 2_645 1_455 ?
C2 Eu1 Na1 84.10(8) 2_645 1_455 ?
O9 Na1 O3 119.14(15) . 1_655 ?
O9 Na1 O1 127.00(16) . . ?
O3 Na1 O1 101.00(13) 1_655 . ?
O9 Na1 O2 83.60(15) . 2_745 ?
O3 Na1 O2 71.82(12) 1_655 2_745 ?
O1 Na1 O2 144.85(14) . 2_745 ?
O9 Na1 O6 145.61(17) . . ?
O3 Na1 O6 68.39(11) 1_655 . ?
O1 Na1 O6 78.83(12) . . ?
O2 Na1 O6 66.44(11) 2_745 . ?
O9 Na1 O4 91.33(15) . 2_645 ?
O3 Na1 O4 144.52(14) 1_655 2_645 ?
O1 Na1 O4 69.49(12) . 2_645 ?
O2 Na1 O4 96.07(13) 2_745 2_645 ?
O6 Na1 O4 76.18(11) . 2_645 ?
O9 Na1 O10 71.74(18) . . ?
O3 Na1 O10 78.12(14) 1_655 . ?
O1 Na1 O10 85.60(14) . . ?
O2 Na1 O10 124.37(15) 2_745 . ?
O6 Na1 O10 139.20(15) . . ?
O4 Na1 O10 132.37(15) 2_645 . ?
O9 Na1 Eu1 120.26(13) . 1_655 ?
O3 Na1 Eu1 40.97(8) 1_655 1_655 ?
O1 Na1 Eu1 112.73(10) . 1_655 ?
O2 Na1 Eu1 40.33(8) 2_745 1_655 ?
O6 Na1 Eu1 41.20(7) . 1_655 ?
O4 Na1 Eu1 109.42(10) 2_645 1_655 ?
O10 Na1 Eu1 117.64(12) . 1_655 ?
O9 Na1 Eu1 118.44(12) . . ?
O3 Na1 Eu1 122.17(10) 1_655 . ?
O1 Na1 Eu1 34.86(8) . . ?
O2 Na1 Eu1 119.81(11) 2_745 . ?
O6 Na1 Eu1 67.76(8) . . ?
O4 Na1 Eu1 35.86(8) 2_645 . ?
O10 Na1 Eu1 115.80(12) . . ?
Eu1 Na1 Eu1 108.96(5) 1_655 . ?
C1 O1 Na1 126.0(3) . . ?
C1 O1 Eu1 116.6(3) . . ?
Na1 O1 Eu1 111.36(13) . . ?
C1 O2 Eu1 120.3(3) . 2_655 ?
C1 O2 Na1 136.8(3) . 2_755 ?
Eu1 O2 Na1 99.25(12) 2_655 2_755 ?
C2 O3 Na1 142.1(3) . 1_455 ?
C2 O3 Eu1 116.7(3) . . ?
Na1 O3 Eu1 100.33(12) 1_455 . ?
C2 O4 Eu1 118.2(3) . 2_655 ?
C2 O4 Na1 119.8(3) . 2_655 ?
Eu1 O4 Na1 107.57(13) 2_655 2_655 ?
C3 O5 Eu1 135.8(3) . . ?
C3 O5 Eu1 119.3(3) . 3_675 ?
Eu1 O5 Eu1 104.79(10) . 3_675 ?
C3 O6 Eu1 124.2(3) . 1_655 ?
C3 O6 Na1 138.6(3) . . ?
Eu1 O6 Na1 96.94(11) 1_655 . ?
C4 O7 Eu1 139.2(3) . 3_675 ?
C4 O8 Eu1 135.2(3) . . ?
O2 C1 O1 126.9(4) . . ?
O2 C1 C2 116.3(4) . . ?
O1 C1 C2 116.8(4) . . ?
O2 C1 Eu1 40.4(2) . 2_655 ?
O1 C1 Eu1 164.1(3) . 2_655 ?
C2 C1 Eu1 76.8(2) . 2_655 ?
O3 C2 O4 126.4(4) . . ?
O3 C2 C1 116.5(4) . . ?
O4 C2 C1 117.1(4) . . ?
O3 C2 Eu1 165.5(3) . 2_655 ?
O4 C2 Eu1 41.8(2) . 2_655 ?
C1 C2 Eu1 75.9(2) . 2_655 ?
O6 C3 O5 127.1(4) . . ?
O6 C3 C3 117.1(5) . 3_775 ?
O5 C3 C3 115.8(5) . 3_775 ?
O8 C4 O7 123.5(4) . . ?
O8 C4 C5 120.2(4) . . ?
O7 C4 C5 116.3(4) . . ?
C5 C5 C4 116.9(5) 3_665 . ?
C5 C5 H5A 108.1 3_665 . ?
C4 C5 H5A 108.1 . . ?
C5 C5 H5B 108.1 3_665 . ?
C4 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
Na1 O9 H9A 120.0 . . ?
Na1 O9 H9B 120.0 . . ?
H9A O9 H9B 120.0 . . ?
Na1 O10 H10A 120.0 . . ?
Na1 O10 H10B 120.0 . . ?
H10A O10 H10B 120.0 . . ?

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
O7 Eu1 Na1 O9 144.05(17) 3_675 . . . ?
O8 Eu1 Na1 O9 -73.98(18) . . . . ?
O2 Eu1 Na1 O9 1.30(18) 2_645 . . . ?
O5 Eu1 Na1 O9 -145.39(18) . . . . ?
O1 Eu1 Na1 O9 114.8(2) . . . . ?
O4 Eu1 Na1 O9 -45.22(19) 2_645 . . . ?
O6 Eu1 Na1 O9 37.7(2) 1_455 . . . ?
O3 Eu1 Na1 O9 71.28(18) . . . . ?
O5 Eu1 Na1 O9 -148.63(18) 3_675 . . . ?
C1 Eu1 Na1 O9 -11.78(17) 2_645 . . . ?
C2 Eu1 Na1 O9 -29.19(17) 2_645 . . . ?
Na1 Eu1 Na1 O9 37.62(18) 1_455 . . . ?
O7 Eu1 Na1 O3 -30.20(14) 3_675 . . 1_655 ?
O8 Eu1 Na1 O3 111.77(14) . . . 1_655 ?
O2 Eu1 Na1 O3 -172.94(14) 2_645 . . 1_655 ?
O5 Eu1 Na1 O3 40.36(13) . . . 1_655 ?
O1 Eu1 Na1 O3 -59.42(17) . . . 1_655 ?
O4 Eu1 Na1 O3 140.53(18) 2_645 . . 1_655 ?
O6 Eu1 Na1 O3 -136.58(18) 1_455 . . 1_655 ?
O3 Eu1 Na1 O3 -102.97(15) . . . 1_655 ?
O5 Eu1 Na1 O3 37.12(18) 3_675 . . 1_655 ?
C1 Eu1 Na1 O3 173.97(15) 2_645 . . 1_655 ?
C2 Eu1 Na1 O3 156.56(16) 2_645 . . 1_655 ?
Na1 Eu1 Na1 O3 -136.63(10) 1_455 . . 1_655 ?
O7 Eu1 Na1 O1 29.22(16) 3_675 . . . ?
O8 Eu1 Na1 O1 171.20(16) . . . . ?
O2 Eu1 Na1 O1 -113.52(16) 2_645 . . . ?
O5 Eu1 Na1 O1 99.78(16) . . . . ?
O4 Eu1 Na1 O1 -160.0(2) 2_645 . . . ?
O6 Eu1 Na1 O1 -77.2(2) 1_455 . . . ?
O3 Eu1 Na1 O1 -43.54(16) . . . . ?
O5 Eu1 Na1 O1 96.54(18) 3_675 . . . ?
C1 Eu1 Na1 O1 -126.60(16) 2_645 . . . ?
C2 Eu1 Na1 O1 -144.02(17) 2_645 . . . ?
Na1 Eu1 Na1 O1 -77.21(15) 1_455 . . . ?
O7 Eu1 Na1 O2 -116.50(13) 3_675 . . 2_745 ?
O8 Eu1 Na1 O2 25.47(13) . . . 2_745 ?
O2 Eu1 Na1 O2 100.76(15) 2_645 . . 2_745 ?
O5 Eu1 Na1 O2 -45.94(12) . . . 2_745 ?
O1 Eu1 Na1 O2 -145.72(18) . . . 2_745 ?
O4 Eu1 Na1 O2 54.23(16) 2_645 . . 2_745 ?
O6 Eu1 Na1 O2 137.12(18) 1_455 . . 2_745 ?
O3 Eu1 Na1 O2 170.73(13) . . . 2_745 ?
O5 Eu1 Na1 O2 -49.18(17) 3_675 . . 2_745 ?
C1 Eu1 Na1 O2 87.67(13) 2_645 . . 2_745 ?
C2 Eu1 Na1 O2 70.26(14) 2_645 . . 2_745 ?
Na1 Eu1 Na1 O2 137.07(9) 1_455 . . 2_745 ?
O7 Eu1 Na1 O6 -73.54(12) 3_675 . . . ?
O8 Eu1 Na1 O6 68.43(12) . . . . ?
O2 Eu1 Na1 O6 143.71(12) 2_645 . . . ?
O5 Eu1 Na1 O6 -2.98(11) . . . . ?
O1 Eu1 Na1 O6 -102.77(17) . . . . ?
O4 Eu1 Na1 O6 97.19(15) 2_645 . . . ?
O6 Eu1 Na1 O6 -179.9(2) 1_455 . . . ?
O3 Eu1 Na1 O6 -146.31(11) . . . . ?
O5 Eu1 Na1 O6 -6.22(16) 3_675 . . . ?
C1 Eu1 Na1 O6 130.63(12) 2_645 . . . ?
C2 Eu1 Na1 O6 113.22(13) 2_645 . . . ?
Na1 Eu1 Na1 O6 -179.98(8) 1_455 . . . ?
O7 Eu1 Na1 O4 -170.73(14) 3_675 . . 2_645 ?
O8 Eu1 Na1 O4 -28.76(15) . . . 2_645 ?
O2 Eu1 Na1 O4 46.52(15) 2_645 . . 2_645 ?
O5 Eu1 Na1 O4 -100.17(14) . . . 2_645 ?
O1 Eu1 Na1 O4 160.0(2) . . . 2_645 ?
O6 Eu1 Na1 O4 82.9(2) 1_455 . . 2_645 ?
O3 Eu1 Na1 O4 116.50(14) . . . 2_645 ?
O5 Eu1 Na1 O4 -103.41(17) 3_675 . . 2_645 ?
C1 Eu1 Na1 O4 33.44(14) 2_645 . . 2_645 ?
C2 Eu1 Na1 O4 16.03(15) 2_645 . . 2_645 ?
Na1 Eu1 Na1 O4 82.83(13) 1_455 . . 2_645 ?
O7 Eu1 Na1 O10 61.75(15) 3_675 . . . ?
O8 Eu1 Na1 O10 -156.28(15) . . . . ?
O2 Eu1 Na1 O10 -81.00(15) 2_645 . . . ?
O5 Eu1 Na1 O10 132.31(15) . . . . ?
O1 Eu1 Na1 O10 32.52(18) . . . . ?
O4 Eu1 Na1 O10 -127.52(19) 2_645 . . . ?
O6 Eu1 Na1 O10 -44.6(2) 1_455 . . . ?
O3 Eu1 Na1 O10 -11.02(15) . . . . ?
O5 Eu1 Na1 O10 129.07(17) 3_675 . . . ?
C1 Eu1 Na1 O10 -94.08(15) 2_645 . . . ?
C2 Eu1 Na1 O10 -111.49(16) 2_645 . . . ?
Na1 Eu1 Na1 O10 -44.69(15) 1_455 . . . ?
O7 Eu1 Na1 Eu1 -73.57(9) 3_675 . . 1_655 ?
O8 Eu1 Na1 Eu1 68.41(9) . . . 1_655 ?
O2 Eu1 Na1 Eu1 143.69(9) 2_645 . . 1_655 ?
O5 Eu1 Na1 Eu1 -3.01(8) . . . 1_655 ?
O1 Eu1 Na1 Eu1 -102.79(15) . . . 1_655 ?
O4 Eu1 Na1 Eu1 97.17(13) 2_645 . . 1_655 ?
O6 Eu1 Na1 Eu1 -179.95(15) 1_455 . . 1_655 ?
O3 Eu1 Na1 Eu1 -146.33(8) . . . 1_655 ?
O5 Eu1 Na1 Eu1 -6.25(14) 3_675 . . 1_655 ?
C1 Eu1 Na1 Eu1 130.61(9) 2_645 . . 1_655 ?
C2 Eu1 Na1 Eu1 113.19(11) 2_645 . . 1_655 ?
Na1 Eu1 Na1 Eu1 180.0 1_455 . . 1_655 ?
O9 Na1 O1 C1 63.7(4) . . . . ?
O3 Na1 O1 C1 -76.4(4) 1_655 . . . ?
O2 Na1 O1 C1 -150.4(3) 2_745 . . . ?
O6 Na1 O1 C1 -141.6(4) . . . . ?
O4 Na1 O1 C1 139.2(4) 2_645 . . . ?
O10 Na1 O1 C1 0.5(4) . . . . ?
Eu1 Na1 O1 C1 -117.6(3) 1_655 . . . ?
Eu1 Na1 O1 C1 151.5(4) . . . . ?
O9 Na1 O1 Eu1 -87.8(2) . . . . ?
O3 Na1 O1 Eu1 132.06(14) 1_655 . . . ?
O2 Na1 O1 Eu1 58.1(3) 2_745 . . . ?
O6 Na1 O1 Eu1 66.95(13) . . . . ?
O4 Na1 O1 Eu1 -12.33(12) 2_645 . . . ?
O10 Na1 O1 Eu1 -150.96(15) . . . . ?
Eu1 Na1 O1 Eu1 90.87(13) 1_655 . . . ?
O7 Eu1 O1 C1 55.8(3) 3_675 . . . ?
O8 Eu1 O1 C1 -167.1(3) . . . . ?
O2 Eu1 O1 C1 -84.4(3) 2_645 . . . ?
O5 Eu1 O1 C1 134.6(3) . . . . ?
O4 Eu1 O1 C1 -141.8(3) 2_645 . . . ?
O6 Eu1 O1 C1 -13.9(4) 1_455 . . . ?
O3 Eu1 O1 C1 -23.8(3) . . . . ?
O5 Eu1 O1 C1 79.8(3) 3_675 . . . ?
C1 Eu1 O1 C1 -102.9(3) 2_645 . . . ?
C2 Eu1 O1 C1 -126.1(3) 2_645 . . . ?
Na1 Eu1 O1 C1 -43.4(3) 1_455 . . . ?
O7 Eu1 O1 Na1 -149.84(16) 3_675 . . . ?
O8 Eu1 O1 Na1 -12.7(2) . . . . ?
O2 Eu1 O1 Na1 70.04(14) 2_645 . . . ?
O5 Eu1 O1 Na1 -71.00(14) . . . . ?
O4 Eu1 O1 Na1 12.57(13) 2_645 . . . ?
O6 Eu1 O1 Na1 140.45(12) 1_455 . . . ?
O3 Eu1 O1 Na1 130.64(17) . . . . ?
O5 Eu1 O1 Na1 -125.79(14) 3_675 . . . ?
C1 Eu1 O1 Na1 51.49(15) 2_645 . . . ?
C2 Eu1 O1 Na1 28.33(14) 2_645 . . . ?
Na1 Eu1 O1 Na1 111.04(12) 1_455 . . . ?
O7 Eu1 O3 C2 -54.2(3) 3_675 . . . ?
O8 Eu1 O3 C2 161.1(3) . . . . ?
O2 Eu1 O3 C2 138.6(3) 2_645 . . . ?
O5 Eu1 O3 C2 -9.7(4) . . . . ?
O1 Eu1 O3 C2 23.4(3) . . . . ?
O4 Eu1 O3 C2 81.8(3) 2_645 . . . ?
O6 Eu1 O3 C2 -148.7(3) 1_455 . . . ?
O5 Eu1 O3 C2 -107.7(3) 3_675 . . . ?
C1 Eu1 O3 C2 124.0(3) 2_645 . . . ?
C2 Eu1 O3 C2 100.9(3) 2_645 . . . ?
Na1 Eu1 O3 C2 171.4(4) 1_455 . . . ?
O7 Eu1 O3 Na1 134.46(14) 3_675 . . 1_455 ?
O8 Eu1 O3 Na1 -10.3(2) . . . 1_455 ?
O2 Eu1 O3 Na1 -32.75(12) 2_645 . . 1_455 ?
O5 Eu1 O3 Na1 178.91(12) . . . 1_455 ?
O1 Eu1 O3 Na1 -147.99(16) . . . 1_455 ?
O4 Eu1 O3 Na1 -89.62(13) 2_645 . . 1_455 ?
O6 Eu1 O3 Na1 39.95(11) 1_455 . . 1_455 ?
O5 Eu1 O3 Na1 80.96(14) 3_675 . . 1_455 ?
C1 Eu1 O3 Na1 -47.42(13) 2_645 . . 1_455 ?
C2 Eu1 O3 Na1 -70.51(13) 2_645 . . 1_455 ?
O7 Eu1 O5 C3 111.8(4) 3_675 . . . ?
O8 Eu1 O5 C3 -106.3(4) . . . . ?
O2 Eu1 O5 C3 -58.9(4) 2_645 . . . ?
O1 Eu1 O5 C3 37.8(4) . . . . ?
O4 Eu1 O5 C3 -32.7(4) 2_645 . . . ?
O6 Eu1 O5 C3 -178.4(3) 1_455 . . . ?
O3 Eu1 O5 C3 68.1(4) . . . . ?
O5 Eu1 O5 C3 -178.1(4) 3_675 . . . ?
C1 Eu1 O5 C3 -53.0(4) 2_645 . . . ?
C2 Eu1 O5 C3 -42.5(4) 2_645 . . . ?
Na1 Eu1 O5 C3 81.7(16) 1_455 . . . ?
O7 Eu1 O5 Eu1 -70.14(11) 3_675 . . 3_675 ?
O8 Eu1 O5 Eu1 71.77(11) . . . 3_675 ?
O2 Eu1 O5 Eu1 119.13(16) 2_645 . . 3_675 ?
O1 Eu1 O5 Eu1 -144.18(12) . . . 3_675 ?
O4 Eu1 O5 Eu1 145.38(12) 2_645 . . 3_675 ?
O6 Eu1 O5 Eu1 -0.4(2) 1_455 . . 3_675 ?
O3 Eu1 O5 Eu1 -113.85(15) . . . 3_675 ?
O5 Eu1 O5 Eu1 0.0 3_675 . . 3_675 ?
C1 Eu1 O5 Eu1 125.10(12) 2_645 . . 3_675 ?
C2 Eu1 O5 Eu1 135.52(11) 2_645 . . 3_675 ?
Na1 Eu1 O5 Eu1 -100.3(15) 1_455 . . 3_675 ?
O9 Na1 O6 C3 114.6(5) . . . . ?
O3 Na1 O6 C3 -135.0(5) 1_655 . . . ?
O1 Na1 O6 C3 -28.3(4) . . . . ?
O2 Na1 O6 C3 146.1(5) 2_745 . . . ?
O4 Na1 O6 C3 43.0(4) 2_645 . . . ?
O10 Na1 O6 C3 -98.0(5) . . . . ?
Eu1 Na1 O6 C3 -173.8(5) 1_655 . . . ?
Eu1 Na1 O6 C3 6.3(4) . . . . ?
O9 Na1 O6 Eu1 -71.7(3) . . . 1_655 ?
O3 Na1 O6 Eu1 38.71(11) 1_655 . . 1_655 ?
O1 Na1 O6 Eu1 145.41(13) . . . 1_655 ?
O2 Na1 O6 Eu1 -40.14(11) 2_745 . . 1_655 ?
O4 Na1 O6 Eu1 -143.20(13) 2_645 . . 1_655 ?
O10 Na1 O6 Eu1 75.8(2) . . . 1_655 ?
Eu1 Na1 O6 Eu1 -179.97(11) . . . 1_655 ?
O7 Eu1 O8 C4 38.0(5) 3_675 . . . ?
O2 Eu1 O8 C4 -170.8(5) 2_645 . . . ?
O5 Eu1 O8 C4 -18.8(4) . . . . ?
O1 Eu1 O8 C4 -77.4(5) . . . . ?
O4 Eu1 O8 C4 -102.2(5) 2_645 . . . ?
O6 Eu1 O8 C4 122.3(4) 1_455 . . . ?
O3 Eu1 O8 C4 167.5(4) . . . . ?
O5 Eu1 O8 C4 59.7(4) 3_675 . . . ?
C1 Eu1 O8 C4 -152.3(5) 2_645 . . . ?
C2 Eu1 O8 C4 -122.6(5) 2_645 . . . ?
Na1 Eu1 O8 C4 160.8(4) 1_455 . . . ?
Eu1 O2 C1 O1 -166.8(3) 2_655 . . . ?
Na1 O2 C1 O1 39.9(7) 2_755 . . . ?
Eu1 O2 C1 C2 12.8(5) 2_655 . . . ?
Na1 O2 C1 C2 -140.5(3) 2_755 . . . ?
Na1 O2 C1 Eu1 -153.3(6) 2_755 . . 2_655 ?
Na1 O1 C1 O2 52.3(6) . . . . ?
Eu1 O1 C1 O2 -157.5(4) . . . . ?
Na1 O1 C1 C2 -127.4(3) . . . . ?
Eu1 O1 C1 C2 22.8(5) . . . . ?
Na1 O1 C1 Eu1 19.5(13) . . . 2_655 ?
Eu1 O1 C1 Eu1 169.7(10) . . . 2_655 ?
Na1 O3 C2 O4 -35.0(7) 1_455 . . . ?
Eu1 O3 C2 O4 158.8(3) . . . . ?
Na1 O3 C2 C1 144.6(4) 1_455 . . . ?
Eu1 O3 C2 C1 -21.5(5) . . . . ?
Na1 O3 C2 Eu1 -2.7(16) 1_455 . . 2_655 ?
Eu1 O3 C2 Eu1 -168.9(10) . . . 2_655 ?
Eu1 O4 C2 O3 168.4(3) 2_655 . . . ?
Na1 O4 C2 O3 -57.0(5) 2_655 . . . ?
Eu1 O4 C2 C1 -11.3(5) 2_655 . . . ?
Na1 O4 C2 C1 123.3(3) 2_655 . . . ?
Na1 O4 C2 Eu1 134.6(4) 2_655 . . 2_655 ?
O2 C1 C2 O3 179.5(4) . . . . ?
O1 C1 C2 O3 -0.8(6) . . . . ?
Eu1 C1 C2 O3 -172.0(4) 2_655 . . . ?
O2 C1 C2 O4 -0.8(6) . . . . ?
O1 C1 C2 O4 178.9(4) . . . . ?
Eu1 C1 C2 O4 7.7(3) 2_655 . . . ?
O2 C1 C2 Eu1 -8.5(3) . . . 2_655 ?
O1 C1 C2 Eu1 171.2(4) . . . 2_655 ?
Eu1 O6 C3 O5 -178.7(3) 1_655 . . . ?
Na1 O6 C3 O5 -6.2(8) . . . . ?
Eu1 O6 C3 C3 0.9(7) 1_655 . . 3_775 ?
Na1 O6 C3 C3 173.3(3) . . . 3_775 ?
Eu1 O5 C3 O6 -1.2(7) . . . . ?
Eu1 O5 C3 O6 -179.1(3) 3_675 . . . ?
Eu1 O5 C3 C3 179.2(3) . . . 3_775 ?
Eu1 O5 C3 C3 1.4(6) 3_675 . . 3_775 ?
Eu1 O8 C4 O7 -14.1(7) . . . . ?
Eu1 O8 C4 C5 165.4(4) . . . . ?
Eu1 O7 C4 O8 -18.8(8) 3_675 . . . ?
Eu1 O7 C4 C5 161.7(4) 3_675 . . . ?
O8 C4 C5 C5 -22.9(10) . . . 3_665 ?
O7 C4 C5 C5 156.7(6) . . . 3_665 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.629
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.170

# Attachment '1.cif'

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 671995'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C5 H6 Na Nd O10'
_chemical_formula_sum            'C5 H6 Na Nd O10'
_chemical_formula_weight         393.33

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   6.300(4)
_cell_length_b                   9.500(6)
_cell_length_c                   16.060(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.978(8)
_cell_angle_gamma                90.00
_cell_volume                     959.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    2856
_cell_measurement_theta_min      2.4916
_cell_measurement_theta_max      27.9725

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             748
_exptl_absorpt_coefficient_mu    5.501
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8100
_exptl_absorpt_correction_T_max  0.8979
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
;
????
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9335
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         25.01
_reflns_number_total             1644
_reflns_number_gt                1503
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'CrystalStructure 3.7.0'

_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)+(0.0955P)²+6.8748P] 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         1644
_refine_ls_number_parameters     173
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0847
_refine_ls_wR_factor_gt          0.0770
_refine_ls_goodness_of_fit_ref   0.657
_refine_ls_restrained_S_all      0.649
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.43711(4) 0.97107(3) 0.120305(15) 0.00492(15) Uani 1 1 d . . .
Na1 Na 0.9844(4) 0.9512(3) 0.25703(18) 0.0249(6) Uani 1 1 d U . .
O1 O 0.6918(6) 1.0980(5) 0.2167(3) 0.0213(10) Uani 1 1 d U . .
O2 O 0.7250(6) 1.3050(5) 0.2842(3) 0.0233(10) Uani 1 1 d . . .
O3 O 0.2752(6) 1.1026(4) 0.2352(2) 0.0165(9) Uani 1 1 d . . .
O4 O 0.3090(6) 1.3035(4) 0.3075(2) 0.0169(9) Uani 1 1 d U . .
O5 O 0.7375(6) 0.9910(4) 0.0285(2) 0.0087(8) Uani 1 1 d . . .
O6 O 1.0411(6) 0.9720(4) 0.1068(2) 0.0102(8) Uani 1 1 d U . .
O7 O 0.5687(7) 0.7796(4) -0.0784(2) 0.0200(9) Uani 1 1 d . . .
O8 O 0.4150(6) 0.7472(4) 0.0427(2) 0.0139(8) Uani 1 1 d . . .
C1 C 0.6185(8) 1.2030(6) 0.2548(3) 0.0109(11) Uani 1 1 d . . .
C2 C 0.3791(8) 1.2026(6) 0.2668(3) 0.0098(11) Uani 1 1 d U . .
C3 C 0.9373(9) 0.9890(6) 0.0392(3) 0.0081(11) Uani 1 1 d . . .
C4 C 0.4945(9) 0.7029(6) -0.0232(3) 0.0125(12) Uani 1 1 d U . .
C5 C 0.4940(11) 0.5442(5) -0.0396(3) 0.0135(13) Uani 1 1 d U . .
H5A H 0.3627 0.5193 -0.0729 0.016 Uiso 1 1 calc R . .
H5B H 0.6165 0.5205 -0.0732 0.016 Uiso 1 1 calc R . .
O9 O 0.974(2) 0.8606(14) 0.3829(9) 0.026(3) Uani 0.50 1 d PU . .
O9' O 1.013(2) 0.8059(12) 0.3789(8) 0.018(2) Uani 0.50 1 d PU . .
O10 O 0.9951(16) 1.1294(10) 0.3902(7) 0.025(2) Uani 0.50 1 d PU . .
O10' O 1.0239(16) 1.1477(10) 0.4394(7) 0.029(2) Uani 0.50 1 d PU . .


_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
Nd1 O2 2.459(4) 2_645 ?
Nd1 O7 2.463(4) 3_675 ?
Nd1 O8 2.465(4) . ?
Nd1 O5 2.466(4) . ?
Nd1 O1 2.484(4) . ?
Nd1 O3 2.491(4) . ?
Nd1 O6 2.493(4) 1_455 ?
Nd1 O4 2.499(4) 2_645 ?
Nd1 O5 2.603(4) 3_675 ?
Nd1 Na1 3.693(3) 1_455 ?
Nd1 Na1 3.995(3) . ?
Nd1 Nd1 4.023(2) 3_675 ?
Na1 O9 2.201(15) . ?
Na1 O3 2.369(5) 1_655 ?
Na1 O1 2.374(5) . ?
Na1 O9' 2.395(13) . ?
Na1 O2 2.418(5) 2_745 ?
Na1 O6 2.466(5) . ?
Na1 O4 2.502(5) 2_645 ?
Na1 O10 2.726(11) . ?
Na1 Nd1 3.693(3) 1_655 ?
O1 C1 1.270(7) . ?
O2 C1 1.256(7) . ?
O2 Na1 2.418(5) 2_755 ?
O2 Nd1 2.459(4) 2_655 ?
O3 C2 1.246(7) . ?
O3 Na1 2.369(5) 1_455 ?
O4 C2 1.253(7) . ?
O4 Nd1 2.499(4) 2_655 ?
O4 Na1 2.502(5) 2_655 ?
O5 C3 1.262(7) . ?
O5 Nd1 2.603(4) 3_675 ?
O6 C3 1.248(7) . ?
O6 Nd1 2.493(4) 1_655 ?
O7 C4 1.255(7) . ?
O7 Nd1 2.463(4) 3_675 ?
O8 C4 1.266(6) . ?
C1 C2 1.531(8) . ?
C3 C3 1.534(11) 3_775 ?
C4 C5 1.531(8) . ?
C5 C5 1.524(10) 3_665 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
O9 O9' 0.580(13) . ?
O10 O10' 0.820(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Nd1 O7 141.91(14) 2_645 3_675 ?
O2 Nd1 O8 75.38(14) 2_645 . ?
O7 Nd1 O8 133.78(13) 3_675 . ?
O2 Nd1 O5 141.13(13) 2_645 . ?
O7 Nd1 O5 76.33(13) 3_675 . ?
O8 Nd1 O5 77.80(13) . . ?
O2 Nd1 O1 101.45(16) 2_645 . ?
O7 Nd1 O1 72.73(15) 3_675 . ?
O8 Nd1 O1 138.75(13) . . ?
O5 Nd1 O1 81.05(14) . . ?
O2 Nd1 O3 70.15(15) 2_645 . ?
O7 Nd1 O3 73.70(14) 3_675 . ?
O8 Nd1 O3 142.46(13) . . ?
O5 Nd1 O3 139.57(13) . . ?
O1 Nd1 O3 64.57(13) . . ?
O2 Nd1 O6 67.08(13) 2_645 1_455 ?
O7 Nd1 O6 88.41(13) 3_675 1_455 ?
O8 Nd1 O6 85.93(13) . 1_455 ?
O5 Nd1 O6 138.00(13) . 1_455 ?
O1 Nd1 O6 131.59(13) . 1_455 ?
O3 Nd1 O6 67.44(12) . 1_455 ?
O2 Nd1 O4 65.05(13) 2_645 2_645 ?
O7 Nd1 O4 137.70(13) 3_675 2_645 ?
O8 Nd1 O4 72.74(14) . 2_645 ?
O5 Nd1 O4 80.44(13) . 2_645 ?
O1 Nd1 O4 69.07(14) . 2_645 ?
O3 Nd1 O4 104.61(14) . 2_645 ?
O6 Nd1 O4 131.01(12) 1_455 2_645 ?
O2 Nd1 O5 119.48(14) 2_645 3_675 ?
O7 Nd1 O5 67.44(12) 3_675 3_675 ?
O8 Nd1 O5 69.21(12) . 3_675 ?
O5 Nd1 O5 75.00(14) . 3_675 ?
O1 Nd1 O5 137.18(14) . 3_675 ?
O3 Nd1 O5 116.18(13) . 3_675 ?
O6 Nd1 O5 63.02(12) 1_455 3_675 ?
O4 Nd1 O5 138.07(12) 2_645 3_675 ?
O2 Nd1 Na1 40.36(10) 2_645 1_455 ?
O7 Nd1 Na1 102.17(10) 3_675 1_455 ?
O8 Nd1 Na1 103.39(10) . 1_455 ?
O5 Nd1 Na1 178.50(9) . 1_455 ?
O1 Nd1 Na1 98.52(11) . 1_455 ?
O3 Nd1 Na1 39.33(10) . 1_455 ?
O6 Nd1 Na1 41.57(10) 1_455 1_455 ?
O4 Nd1 Na1 100.77(10) 2_645 1_455 ?
O5 Nd1 Na1 104.50(10) 3_675 1_455 ?
O2 Nd1 Na1 90.07(11) 2_645 . ?
O7 Nd1 Na1 101.29(11) 3_675 . ?
O8 Nd1 Na1 105.17(10) . . ?
O5 Nd1 Na1 70.43(11) . . ?
O1 Nd1 Na1 33.81(10) . . ?
O3 Nd1 Na1 89.50(11) . . ?
O6 Nd1 Na1 151.56(10) 1_455 . ?
O4 Nd1 Na1 37.00(10) 2_645 . ?
O5 Nd1 Na1 145.34(9) 3_675 . ?
Na1 Nd1 Na1 109.99(8) 1_455 . ?
O2 Nd1 Nd1 142.72(11) 2_645 3_675 ?
O7 Nd1 Nd1 66.85(9) 3_675 3_675 ?
O8 Nd1 Nd1 68.95(9) . 3_675 ?
O5 Nd1 Nd1 38.69(9) . 3_675 ?
O1 Nd1 Nd1 112.30(11) . 3_675 ?
O3 Nd1 Nd1 138.77(10) . 3_675 ?
O6 Nd1 Nd1 99.32(9) 1_455 3_675 ?
O4 Nd1 Nd1 112.32(9) 2_645 3_675 ?
O5 Nd1 Nd1 36.31(9) 3_675 3_675 ?
Na1 Nd1 Nd1 140.79(4) 1_455 3_675 ?
Na1 Nd1 Nd1 109.09(5) . 3_675 ?
O9 Na1 O3 115.7(4) . 1_655 ?
O9 Na1 O1 114.8(4) . . ?
O3 Na1 O1 101.43(18) 1_655 . ?
O9 Na1 O9' 13.7(4) . . ?
O3 Na1 O9' 116.4(4) 1_655 . ?
O1 Na1 O9' 125.9(3) . . ?
O9 Na1 O2 95.0(4) . 2_745 ?
O3 Na1 O2 72.91(17) 1_655 2_745 ?
O1 Na1 O2 148.32(19) . 2_745 ?
O9' Na1 O2 82.4(3) . 2_745 ?
O9 Na1 O6 160.6(4) . . ?
O3 Na1 O6 69.78(14) 1_655 . ?
O1 Na1 O6 80.55(16) . . ?
O9' Na1 O6 146.9(3) . . ?
O2 Na1 O6 68.16(15) 2_745 . ?
O9 Na1 O4 96.0(4) . 2_645 ?
O3 Na1 O4 147.10(18) 1_655 2_645 ?
O1 Na1 O4 70.75(16) . 2_645 ?
O9' Na1 O4 92.2(4) . 2_645 ?
O2 Na1 O4 96.79(18) 2_745 2_645 ?
O6 Na1 O4 77.36(15) . 2_645 ?
O9 Na1 O10 61.5(4) . . ?
O3 Na1 O10 75.6(2) 1_655 . ?
O1 Na1 O10 80.6(2) . . ?
O9' Na1 O10 73.7(4) . . ?
O2 Na1 O10 125.7(3) 2_745 . ?
O6 Na1 O10 136.0(2) . . ?
O4 Na1 O10 131.4(3) 2_645 . ?
O9 Na1 Nd1 128.8(4) . 1_655 ?
O3 Na1 Nd1 41.78(10) 1_655 1_655 ?
O1 Na1 Nd1 114.85(14) . 1_655 ?
O9' Na1 Nd1 119.2(3) . 1_655 ?
O2 Na1 Nd1 41.20(11) 2_745 1_655 ?
O6 Na1 Nd1 42.14(10) . 1_655 ?
O4 Na1 Nd1 111.05(13) 2_645 1_655 ?
O10 Na1 Nd1 116.5(2) . 1_655 ?
O9 Na1 Nd1 117.2(4) . . ?
O3 Na1 Nd1 122.82(13) 1_655 . ?
O1 Na1 Nd1 35.59(10) . . ?
O9' Na1 Nd1 120.2(3) . . ?
O2 Na1 Nd1 121.39(15) 2_745 . ?
O6 Na1 Nd1 67.85(11) . . ?
O4 Na1 Nd1 36.96(10) 2_645 . ?
O10 Na1 Nd1 112.8(2) . . ?
Nd1 Na1 Nd1 109.99(8) 1_655 . ?
C1 O1 Na1 128.8(4) . . ?
C1 O1 Nd1 116.3(3) . . ?
Na1 O1 Nd1 110.60(17) . . ?
C1 O2 Na1 137.5(4) . 2_755 ?
C1 O2 Nd1 119.9(3) . 2_655 ?
Na1 O2 Nd1 98.45(16) 2_755 2_655 ?
C2 O3 Na1 142.8(4) . 1_455 ?
C2 O3 Nd1 117.2(3) . . ?
Na1 O3 Nd1 98.89(15) 1_455 . ?
C2 O4 Nd1 119.7(3) . 2_655 ?
C2 O4 Na1 119.1(3) . 2_655 ?
Nd1 O4 Na1 106.04(16) 2_655 2_655 ?
C3 O5 Nd1 135.1(3) . . ?
C3 O5 Nd1 119.9(3) . 3_675 ?
Nd1 O5 Nd1 105.00(14) . 3_675 ?
C3 O6 Na1 140.0(4) . . ?
C3 O6 Nd1 123.5(4) . 1_655 ?
Na1 O6 Nd1 96.29(15) . 1_655 ?
C4 O7 Nd1 138.6(4) . 3_675 ?
C4 O8 Nd1 134.0(3) . . ?
O2 C1 O1 125.9(5) . . ?
O2 C1 C2 117.7(5) . . ?
O1 C1 C2 116.4(5) . . ?
O3 C2 O4 127.1(5) . . ?
O3 C2 C1 116.8(5) . . ?
O4 C2 C1 116.1(5) . . ?
O6 C3 O5 126.4(5) . . ?
O6 C3 C3 117.5(6) . 3_775 ?
O5 C3 C3 116.0(6) . 3_775 ?
O7 C4 O8 125.1(5) . . ?
O7 C4 C5 116.6(5) . . ?
O8 C4 C5 118.3(5) . . ?
C5 C5 C4 113.5(6) 3_665 . ?
C5 C5 H5A 108.9 3_665 . ?
C4 C5 H5A 108.9 . . ?
C5 C5 H5B 108.9 3_665 . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
O9' O9 Na1 103(3) . . ?
O9 O9' Na1 64(2) . . ?
O10' O10 Na1 152.0(12) . . ?

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
O2 Nd1 Na1 O9 -15.4(4) 2_645 . . . ?
O7 Nd1 Na1 O9 128.0(4) 3_675 . . . ?
O8 Nd1 Na1 O9 -90.3(4) . . . . ?
O5 Nd1 Na1 O9 -161.1(4) . . . . ?
O1 Nd1 Na1 O9 95.4(4) . . . . ?
O3 Nd1 Na1 O9 54.7(4) . . . . ?
O6 Nd1 Na1 O9 20.0(4) 1_455 . . . ?
O4 Nd1 Na1 O9 -60.8(4) 2_645 . . . ?
O5 Nd1 Na1 O9 -165.5(4) 3_675 . . . ?
Na1 Nd1 Na1 O9 20.5(4) 1_455 . . . ?
Nd1 Nd1 Na1 O9 -162.8(4) 3_675 . . . ?
O2 Nd1 Na1 O3 -171.06(18) 2_645 . . 1_655 ?
O7 Nd1 Na1 O3 -27.66(18) 3_675 . . 1_655 ?
O8 Nd1 Na1 O3 114.08(17) . . . 1_655 ?
O5 Nd1 Na1 O3 43.27(17) . . . 1_655 ?
O1 Nd1 Na1 O3 -60.3(2) . . . 1_655 ?
O3 Nd1 Na1 O3 -100.9(2) . . . 1_655 ?
O6 Nd1 Na1 O3 -135.7(2) 1_455 . . 1_655 ?
O4 Nd1 Na1 O3 143.6(2) 2_645 . . 1_655 ?
O5 Nd1 Na1 O3 38.8(2) 3_675 . . 1_655 ?
Na1 Nd1 Na1 O3 -135.20(13) 1_455 . . 1_655 ?
Nd1 Nd1 Na1 O3 41.54(16) 3_675 . . 1_655 ?
O2 Nd1 Na1 O1 -110.8(2) 2_645 . . . ?
O7 Nd1 Na1 O1 32.6(2) 3_675 . . . ?
O8 Nd1 Na1 O1 174.4(2) . . . . ?
O5 Nd1 Na1 O1 103.5(2) . . . . ?
O3 Nd1 Na1 O1 -40.6(2) . . . . ?
O6 Nd1 Na1 O1 -75.4(3) 1_455 . . . ?
O4 Nd1 Na1 O1 -156.2(3) 2_645 . . . ?
O5 Nd1 Na1 O1 99.1(2) 3_675 . . . ?
Na1 Nd1 Na1 O1 -74.9(2) 1_455 . . . ?
Nd1 Nd1 Na1 O1 101.8(2) 3_675 . . . ?
O2 Nd1 Na1 O9' -0.2(4) 2_645 . . . ?
O7 Nd1 Na1 O9' 143.2(4) 3_675 . . . ?
O8 Nd1 Na1 O9' -75.0(4) . . . . ?
O5 Nd1 Na1 O9' -145.9(4) . . . . ?
O1 Nd1 Na1 O9' 110.6(4) . . . . ?
O3 Nd1 Na1 O9' 70.0(4) . . . . ?
O6 Nd1 Na1 O9' 35.2(4) 1_455 . . . ?
O4 Nd1 Na1 O9' -45.6(4) 2_645 . . . ?
O5 Nd1 Na1 O9' -150.3(4) 3_675 . . . ?
Na1 Nd1 Na1 O9' 35.7(4) 1_455 . . . ?
Nd1 Nd1 Na1 O9' -147.6(3) 3_675 . . . ?
O2 Nd1 Na1 O2 99.9(2) 2_645 . . 2_745 ?
O7 Nd1 Na1 O2 -116.73(17) 3_675 . . 2_745 ?
O8 Nd1 Na1 O2 25.01(17) . . . 2_745 ?
O5 Nd1 Na1 O2 -45.81(17) . . . 2_745 ?
O1 Nd1 Na1 O2 -149.3(3) . . . 2_745 ?
O3 Nd1 Na1 O2 170.01(17) . . . 2_745 ?
O6 Nd1 Na1 O2 135.3(2) 1_455 . . 2_745 ?
O4 Nd1 Na1 O2 54.5(2) 2_645 . . 2_745 ?
O5 Nd1 Na1 O2 -50.2(2) 3_675 . . 2_745 ?
Na1 Nd1 Na1 O2 135.73(13) 1_455 . . 2_745 ?
Nd1 Nd1 Na1 O2 -47.53(15) 3_675 . . 2_745 ?
O2 Nd1 Na1 O6 143.89(15) 2_645 . . . ?
O7 Nd1 Na1 O6 -72.70(14) 3_675 . . . ?
O8 Nd1 Na1 O6 69.03(14) . . . . ?
O5 Nd1 Na1 O6 -1.78(13) . . . . ?
O1 Nd1 Na1 O6 -105.3(2) . . . . ?
O3 Nd1 Na1 O6 -145.96(14) . . . . ?
O6 Nd1 Na1 O6 179.3(3) 1_455 . . . ?
O4 Nd1 Na1 O6 98.52(19) 2_645 . . . ?
O5 Nd1 Na1 O6 -6.2(2) 3_675 . . . ?
Na1 Nd1 Na1 O6 179.75(9) 1_455 . . . ?
Nd1 Nd1 Na1 O6 -3.51(11) 3_675 . . . ?
O2 Nd1 Na1 O4 45.37(19) 2_645 . . 2_645 ?
O7 Nd1 Na1 O4 -171.22(18) 3_675 . . 2_645 ?
O8 Nd1 Na1 O4 -29.49(18) . . . 2_645 ?
O5 Nd1 Na1 O4 -100.30(18) . . . 2_645 ?
O1 Nd1 Na1 O4 156.2(3) . . . 2_645 ?
O3 Nd1 Na1 O4 115.52(18) . . . 2_645 ?
O6 Nd1 Na1 O4 80.8(2) 1_455 . . 2_645 ?
O5 Nd1 Na1 O4 -104.7(2) 3_675 . . 2_645 ?
Na1 Nd1 Na1 O4 81.23(17) 1_455 . . 2_645 ?
Nd1 Nd1 Na1 O4 -102.03(16) 3_675 . . 2_645 ?
O2 Nd1 Na1 O10 -84.0(3) 2_645 . . . ?
O7 Nd1 Na1 O10 59.5(2) 3_675 . . . ?
O8 Nd1 Na1 O10 -158.8(2) . . . . ?
O5 Nd1 Na1 O10 130.4(2) . . . . ?
O1 Nd1 Na1 O10 26.8(3) . . . . ?
O3 Nd1 Na1 O10 -13.8(2) . . . . ?
O6 Nd1 Na1 O10 -48.6(3) 1_455 . . . ?
O4 Nd1 Na1 O10 -129.3(3) 2_645 . . . ?
O5 Nd1 Na1 O10 125.9(3) 3_675 . . . ?
Na1 Nd1 Na1 O10 -48.1(2) 1_455 . . . ?
Nd1 Nd1 Na1 O10 128.6(2) 3_675 . . . ?
O2 Nd1 Na1 Nd1 144.14(12) 2_645 . . 1_655 ?
O7 Nd1 Na1 Nd1 -72.46(11) 3_675 . . 1_655 ?
O8 Nd1 Na1 Nd1 69.28(11) . . . 1_655 ?
O5 Nd1 Na1 Nd1 -1.53(10) . . . 1_655 ?
O1 Nd1 Na1 Nd1 -105.1(2) . . . 1_655 ?
O3 Nd1 Na1 Nd1 -145.72(11) . . . 1_655 ?
O6 Nd1 Na1 Nd1 179.53(17) 1_455 . . 1_655 ?
O4 Nd1 Na1 Nd1 98.77(17) 2_645 . . 1_655 ?
O5 Nd1 Na1 Nd1 -5.97(18) 3_675 . . 1_655 ?
Na1 Nd1 Na1 Nd1 180.0 1_455 . . 1_655 ?
Nd1 Nd1 Na1 Nd1 -3.26(7) 3_675 . . 1_655 ?
O9 Na1 O1 C1 52.8(6) . . . . ?
O3 Na1 O1 C1 -72.8(5) 1_655 . . . ?
O9' Na1 O1 C1 62.2(6) . . . . ?
O2 Na1 O1 C1 -148.7(5) 2_745 . . . ?
O6 Na1 O1 C1 -139.8(5) . . . . ?
O4 Na1 O1 C1 140.4(5) 2_645 . . . ?
O10 Na1 O1 C1 0.3(5) . . . . ?
Nd1 Na1 O1 C1 -114.6(5) 1_655 . . . ?
Nd1 Na1 O1 C1 155.3(6) . . . . ?
O9 Na1 O1 Nd1 -102.6(4) . . . . ?
O3 Na1 O1 Nd1 131.88(18) 1_655 . . . ?
O9' Na1 O1 Nd1 -93.2(4) . . . . ?
O2 Na1 O1 Nd1 56.0(4) 2_745 . . . ?
O6 Na1 O1 Nd1 64.90(18) . . . . ?
O4 Na1 O1 Nd1 -14.91(16) 2_645 . . . ?
O10 Na1 O1 Nd1 -155.0(3) . . . . ?
Nd1 Na1 O1 Nd1 90.01(18) 1_655 . . . ?
O2 Nd1 O1 C1 -86.2(4) 2_645 . . . ?
O7 Nd1 O1 C1 54.9(4) 3_675 . . . ?
O8 Nd1 O1 C1 -167.0(4) . . . . ?
O5 Nd1 O1 C1 133.2(4) . . . . ?
O3 Nd1 O1 C1 -24.9(4) . . . . ?
O6 Nd1 O1 C1 -16.8(5) 1_455 . . . ?
O4 Nd1 O1 C1 -143.7(4) 2_645 . . . ?
O5 Nd1 O1 C1 77.0(4) 3_675 . . . ?
Na1 Nd1 O1 C1 -45.3(4) 1_455 . . . ?
Na1 Nd1 O1 C1 -158.7(5) . . . . ?
Nd1 Nd1 O1 C1 109.9(4) 3_675 . . . ?
O2 Nd1 O1 Na1 72.5(2) 2_645 . . . ?
O7 Nd1 O1 Na1 -146.4(2) 3_675 . . . ?
O8 Nd1 O1 Na1 -8.3(3) . . . . ?
O5 Nd1 O1 Na1 -68.03(18) . . . . ?
O3 Nd1 O1 Na1 133.8(2) . . . . ?
O6 Nd1 O1 Na1 141.95(16) 1_455 . . . ?
O4 Nd1 O1 Na1 15.09(17) 2_645 . . . ?
O5 Nd1 O1 Na1 -124.3(2) 3_675 . . . ?
Na1 Nd1 O1 Na1 113.43(17) 1_455 . . . ?
Nd1 Nd1 O1 Na1 -91.32(18) 3_675 . . . ?
O2 Nd1 O3 C2 137.5(4) 2_645 . . . ?
O7 Nd1 O3 C2 -54.7(4) 3_675 . . . ?
O8 Nd1 O3 C2 162.0(3) . . . . ?
O5 Nd1 O3 C2 -11.0(5) . . . . ?
O1 Nd1 O3 C2 23.6(4) . . . . ?
O6 Nd1 O3 C2 -149.8(4) 1_455 . . . ?
O4 Nd1 O3 C2 81.4(4) 2_645 . . . ?
O5 Nd1 O3 C2 -108.6(4) 3_675 . . . ?
Na1 Nd1 O3 C2 170.6(5) 1_455 . . . ?
Na1 Nd1 O3 C2 47.3(4) . . . . ?
Nd1 Nd1 O3 C2 -71.8(4) 3_675 . . . ?
O2 Nd1 O3 Na1 -33.11(16) 2_645 . . 1_455 ?
O7 Nd1 O3 Na1 134.72(18) 3_675 . . 1_455 ?
O8 Nd1 O3 Na1 -8.7(3) . . . 1_455 ?
O5 Nd1 O3 Na1 178.41(15) . . . 1_455 ?
O1 Nd1 O3 Na1 -147.0(2) . . . 1_455 ?
O6 Nd1 O3 Na1 39.54(14) 1_455 . . 1_455 ?
O4 Nd1 O3 Na1 -89.22(17) 2_645 . . 1_455 ?
O5 Nd1 O3 Na1 80.81(18) 3_675 . . 1_455 ?
Na1 Nd1 O3 Na1 -123.36(15) . . . 1_455 ?
Nd1 Nd1 O3 Na1 117.53(14) 3_675 . . 1_455 ?
O2 Nd1 O5 C3 -62.8(5) 2_645 . . . ?
O7 Nd1 O5 C3 108.7(5) 3_675 . . . ?
O8 Nd1 O5 C3 -110.0(5) . . . . ?
O1 Nd1 O5 C3 34.4(5) . . . . ?
O3 Nd1 O5 C3 65.6(5) . . . . ?
O6 Nd1 O5 C3 -179.6(4) 1_455 . . . ?
O4 Nd1 O5 C3 -35.7(5) 2_645 . . . ?
O5 Nd1 O5 C3 178.6(6) 3_675 . . . ?
Na1 Nd1 O5 C3 108(4) 1_455 . . . ?
Na1 Nd1 O5 C3 1.2(5) . . . . ?
Nd1 Nd1 O5 C3 178.6(6) 3_675 . . . ?
O2 Nd1 O5 Nd1 118.6(2) 2_645 . . 3_675 ?
O7 Nd1 O5 Nd1 -69.91(14) 3_675 . . 3_675 ?
O8 Nd1 O5 Nd1 71.46(14) . . . 3_675 ?
O1 Nd1 O5 Nd1 -144.18(16) . . . 3_675 ?
O3 Nd1 O5 Nd1 -112.94(19) . . . 3_675 ?
O6 Nd1 O5 Nd1 1.9(2) 1_455 . . 3_675 ?
O4 Nd1 O5 Nd1 145.71(15) 2_645 . . 3_675 ?
O5 Nd1 O5 Nd1 0.0 3_675 . . 3_675 ?
Na1 Nd1 O5 Nd1 -71(4) 1_455 . . 3_675 ?
Na1 Nd1 O5 Nd1 -177.39(14) . . . 3_675 ?
O9 Na1 O6 C3 114.2(12) . . . . ?
O3 Na1 O6 C3 -135.6(5) 1_655 . . . ?
O1 Na1 O6 C3 -29.6(5) . . . . ?
O9' Na1 O6 C3 116.7(8) . . . . ?
O2 Na1 O6 C3 145.3(5) 2_745 . . . ?
O4 Na1 O6 C3 42.6(5) 2_645 . . . ?
O10 Na1 O6 C3 -95.4(6) . . . . ?
Nd1 Na1 O6 C3 -174.6(6) 1_655 . . . ?
Nd1 Na1 O6 C3 5.0(5) . . . . ?
O9 Na1 O6 Nd1 -71.2(12) . . . 1_655 ?
O3 Na1 O6 Nd1 38.98(14) 1_655 . . 1_655 ?
O1 Na1 O6 Nd1 144.97(15) . . . 1_655 ?
O9' Na1 O6 Nd1 -68.7(7) . . . 1_655 ?
O2 Na1 O6 Nd1 -40.07(15) 2_745 . . 1_655 ?
O4 Na1 O6 Nd1 -142.80(15) 2_645 . . 1_655 ?
O10 Na1 O6 Nd1 79.3(4) . . . 1_655 ?
Nd1 Na1 O6 Nd1 179.66(12) . . . 1_655 ?
O2 Nd1 O8 C4 -167.3(5) 2_645 . . . ?
O7 Nd1 O8 C4 41.5(6) 3_675 . . . ?
O5 Nd1 O8 C4 -15.7(5) . . . . ?
O1 Nd1 O8 C4 -76.5(5) . . . . ?
O3 Nd1 O8 C4 169.0(4) . . . . ?
O6 Nd1 O8 C4 125.4(5) 1_455 . . . ?
O4 Nd1 O8 C4 -99.3(5) 2_645 . . . ?
O5 Nd1 O8 C4 62.7(5) 3_675 . . . ?
Na1 Nd1 O8 C4 163.4(5) 1_455 . . . ?
Na1 Nd1 O8 C4 -81.2(5) . . . . ?
Nd1 Nd1 O8 C4 23.8(5) 3_675 . . . ?
Na1 O2 C1 O1 41.0(10) 2_755 . . . ?
Nd1 O2 C1 O1 -167.6(4) 2_655 . . . ?
Na1 O2 C1 C2 -140.0(4) 2_755 . . . ?
Nd1 O2 C1 C2 11.4(7) 2_655 . . . ?
Na1 O1 C1 O2 49.7(8) . . . . ?
Nd1 O1 C1 O2 -156.1(5) . . . . ?
Na1 O1 C1 C2 -129.3(4) . . . . ?
Nd1 O1 C1 C2 24.9(6) . . . . ?
Na1 O3 C2 O4 -36.3(10) 1_455 . . . ?
Nd1 O3 C2 O4 159.2(4) . . . . ?
Na1 O3 C2 C1 143.8(5) 1_455 . . . ?
Nd1 O3 C2 C1 -20.8(6) . . . . ?
Nd1 O4 C2 O3 171.7(4) 2_655 . . . ?
Na1 O4 C2 O3 -55.4(7) 2_655 . . . ?
Nd1 O4 C2 C1 -8.4(6) 2_655 . . . ?
Na1 O4 C2 C1 124.5(4) 2_655 . . . ?
O2 C1 C2 O3 178.0(5) . . . . ?
O1 C1 C2 O3 -2.9(7) . . . . ?
O2 C1 C2 O4 -1.9(8) . . . . ?
O1 C1 C2 O4 177.2(5) . . . . ?
Na1 O6 C3 O5 -6.2(9) . . . . ?
Nd1 O6 C3 O5 -179.7(4) 1_655 . . . ?
Na1 O6 C3 C3 173.3(4) . . . 3_775 ?
Nd1 O6 C3 C3 -0.2(8) 1_655 . . 3_775 ?
Nd1 O5 C3 O6 1.5(9) . . . . ?
Nd1 O5 C3 O6 179.9(4) 3_675 . . . ?
Nd1 O5 C3 C3 -178.0(4) . . . 3_775 ?
Nd1 O5 C3 C3 0.4(7) 3_675 . . 3_775 ?
Nd1 O7 C4 O8 -14.7(9) 3_675 . . . ?
Nd1 O7 C4 C5 162.8(4) 3_675 . . . ?
Nd1 O8 C4 O7 -19.0(9) . . . . ?
Nd1 O8 C4 C5 163.5(4) . . . . ?
O7 C4 C5 C5 152.4(7) . . . 3_665 ?
O8 C4 C5 C5 -29.9(10) . . . 3_665 ?
O3 Na1 O9 O9' -96(3) 1_655 . . . ?
O1 Na1 O9 O9' 146(3) . . . . ?
O2 Na1 O9 O9' -23(3) 2_745 . . . ?
O6 Na1 O9 O9' 6(4) . . . . ?
O4 Na1 O9 O9' 74(3) 2_645 . . . ?
O10 Na1 O9 O9' -151(3) . . . . ?
Nd1 Na1 O9 O9' -49(3) 1_655 . . . ?
Nd1 Na1 O9 O9' 106(3) . . . . ?
O3 Na1 O9' O9 90(3) 1_655 . . . ?
O1 Na1 O9' O9 -39(3) . . . . ?
O2 Na1 O9' O9 157(3) 2_745 . . . ?
O6 Na1 O9' O9 -176(2) . . . . ?
O4 Na1 O9' O9 -107(3) 2_645 . . . ?
O10 Na1 O9' O9 26(3) . . . . ?
Nd1 Na1 O9' O9 138(3) 1_655 . . . ?
Nd1 Na1 O9' O9 -81(3) . . . . ?
O9 Na1 O10 O10' 28(3) . . . . ?
O3 Na1 O10 O10' -103(3) 1_655 . . . ?
O1 Na1 O10 O10' 153(3) . . . . ?
O9' Na1 O10 O10' 21(3) . . . . ?
O2 Na1 O10 O10' -47(3) 2_745 . . . ?
O6 Na1 O10 O10' -141(2) . . . . ?
O4 Na1 O10 O10' 99(3) 2_645 . . . ?
Nd1 Na1 O10 O10' -94(3) 1_655 . . . ?
Nd1 Na1 O10 O10' 137(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.171

# Attachment '4.cif'

data_shelxla
_database_code_depnum_ccdc_archive 'CCDC 682124'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H6 N0 Na O10 Tb'
_chemical_formula_weight         408.01

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   6.210(4)
_cell_length_b                   9.381(5)
_cell_length_c                   15.633(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.053(8)
_cell_angle_gamma                90.00
_cell_volume                     909.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    2120
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      27.5

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_exptl_absorpt_coefficient_mu    7.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3656
_exptl_absorpt_correction_T_max  0.4053
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8199
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_sigmaI/netI    0.0774
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         25.01
_reflns_number_total             1556
_reflns_number_gt                1279
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_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)+(0.0001P)²+33.5805P] 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     SHELXL
_refine_ls_extinction_coef       0.0014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1556
_refine_ls_number_parameters     156
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.0949
_refine_ls_wR_factor_gt          0.0899
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_restrained_S_all      0.872
_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 0.43577(8) 0.97319(5) 0.12091(3) 0.0076(2) Uani 1 1 d . . .
Na1 Na 0.9833(7) 0.9586(5) 0.2622(3) 0.0245(11) Uani 1 1 d . . .
O1 O 0.6914(13) 1.1046(9) 0.2123(5) 0.0255(19) Uani 1 1 d U . .
O2 O 0.7247(13) 1.3130(9) 0.2821(5) 0.0236(18) Uani 1 1 d U . .
O3 O 0.2752(13) 1.1073(9) 0.2350(5) 0.0214(18) Uani 1 1 d U . .
O4 O 0.3094(13) 1.3129(9) 0.3065(5) 0.0220(18) Uani 1 1 d U . .
O5 O 0.7350(11) 0.9934(7) 0.0311(4) 0.0091(15) Uani 1 1 d U . .
O6 O 1.0454(11) 0.9729(8) 0.1080(4) 0.0148(16) Uani 1 1 d U . .
O7 O 0.5713(14) 0.7859(8) -0.0784(5) 0.0223(18) Uani 1 1 d U . .
O8 O 0.4223(13) 0.7505(8) 0.0465(4) 0.0192(17) Uani 1 1 d U . .
O9 O 0.9928(15) 0.3154(10) 0.1149(6) 0.038(2) Uani 1 1 d U . .
O10 O 0.994(2) 0.6334(14) 0.0959(8) 0.075(4) Uani 1 1 d U . .
C1 C 0.6233(19) 1.2080(12) 0.2517(7) 0.017(2) Uani 1 1 d U . .
C2 C 0.3791(18) 1.2088(12) 0.2652(6) 0.014(2) Uani 1 1 d U . .
C3 C 0.9380(16) 0.9916(11) 0.0406(6) 0.009(2) Uani 1 1 d U . .
C4 C 0.4977(19) 0.7043(13) -0.0209(6) 0.017(2) Uani 1 1 d U . .
C5 C 0.498(2) 0.5478(12) -0.0392(7) 0.021(2) Uani 1 1 d U . .
H5A H 0.6245 0.5253 -0.0725 0.025 Uiso 1 1 calc R . .
H5B H 0.3671 0.5247 -0.0757 0.025 Uiso 1 1 calc RU . .


_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 O7 2.356(8) 3_675 ?
Tb1 O8 2.390(8) . ?
Tb1 O2 2.390(7) 2_645 ?
Tb1 O5 2.396(6) . ?
Tb1 O1 2.417(8) . ?
Tb1 O4 2.421(8) 2_645 ?
Tb1 O6 2.422(7) 1_455 ?
Tb1 O3 2.439(7) . ?
Tb1 O5 2.569(7) 3_675 ?
Tb1 Na1 3.668(5) 1_455 ?
Tb1 Tb1 3.937(2) 3_675 ?
Tb1 Na1 3.958(5) . ?
Na1 O9 2.343(10) 2_755 ?
Na1 O3 2.344(9) 1_655 ?
Na1 O1 2.371(9) . ?
Na1 O2 2.401(9) 2_745 ?
Na1 O6 2.466(8) . ?
Na1 O4 2.473(9) 2_645 ?
Na1 O10 2.756(14) 2_755 ?
Na1 Tb1 3.668(5) 1_655 ?
O1 C1 1.236(13) . ?
O2 C1 1.249(13) . ?
O2 Tb1 2.390(7) 2_655 ?
O2 Na1 2.401(9) 2_755 ?
O3 C2 1.231(13) . ?
O3 Na1 2.344(9) 1_455 ?
O4 C2 1.259(13) . ?
O4 Tb1 2.421(8) 2_655 ?
O4 Na1 2.473(9) 2_655 ?
O5 C3 1.262(12) . ?
O5 Tb1 2.569(7) 3_675 ?
O6 C3 1.229(12) . ?
O6 Tb1 2.422(7) 1_655 ?
O7 C4 1.282(14) . ?
O7 Tb1 2.356(8) 3_675 ?
O8 C4 1.254(13) . ?
O9 Na1 2.343(10) 2_745 ?
O10 Na1 2.756(14) 2_745 ?
C1 C2 1.542(15) . ?
C3 C3 1.528(18) 3_775 ?
C4 C5 1.496(16) . ?
C5 C5 1.52(2) 3_665 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?

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
O7 Tb1 O8 134.5(2) 3_675 . ?
O7 Tb1 O2 141.3(3) 3_675 2_645 ?
O8 Tb1 O2 75.8(3) . 2_645 ?
O7 Tb1 O5 76.2(3) 3_675 . ?
O8 Tb1 O5 78.0(2) . . ?
O2 Tb1 O5 141.7(2) 2_645 . ?
O7 Tb1 O1 71.3(3) 3_675 . ?
O8 Tb1 O1 137.6(3) . . ?
O2 Tb1 O1 103.2(3) 2_645 . ?
O5 Tb1 O1 78.5(3) . . ?
O7 Tb1 O4 136.9(3) 3_675 2_645 ?
O8 Tb1 O4 72.0(3) . 2_645 ?
O2 Tb1 O4 66.2(3) 2_645 2_645 ?
O5 Tb1 O4 79.4(2) . 2_645 ?
O1 Tb1 O4 69.3(3) . 2_645 ?
O7 Tb1 O6 88.5(3) 3_675 1_455 ?
O8 Tb1 O6 87.1(3) . 1_455 ?
O2 Tb1 O6 66.6(3) 2_645 1_455 ?
O5 Tb1 O6 139.1(2) . 1_455 ?
O1 Tb1 O6 132.3(3) . 1_455 ?
O4 Tb1 O6 131.7(3) 2_645 1_455 ?
O7 Tb1 O3 73.1(3) 3_675 . ?
O8 Tb1 O3 143.3(3) . . ?
O2 Tb1 O3 70.1(3) 2_645 . ?
O5 Tb1 O3 138.4(2) . . ?
O1 Tb1 O3 65.5(3) . . ?
O4 Tb1 O3 105.1(3) 2_645 . ?
O6 Tb1 O3 67.4(3) 1_455 . ?
O7 Tb1 O5 67.7(2) 3_675 3_675 ?
O8 Tb1 O5 69.8(2) . 3_675 ?
O2 Tb1 O5 119.9(3) 2_645 3_675 ?
O5 Tb1 O5 75.1(3) . 3_675 ?
O1 Tb1 O5 135.3(3) . 3_675 ?
O4 Tb1 O5 137.4(2) 2_645 3_675 ?
O6 Tb1 O5 64.0(2) 1_455 3_675 ?
O3 Tb1 O5 116.7(2) . 3_675 ?
O7 Tb1 Na1 101.7(2) 3_675 1_455 ?
O8 Tb1 Na1 104.6(2) . 1_455 ?
O2 Tb1 Na1 40.2(2) 2_645 1_455 ?
O5 Tb1 Na1 177.39(18) . 1_455 ?
O1 Tb1 Na1 99.4(2) . 1_455 ?
O4 Tb1 Na1 101.36(19) 2_645 1_455 ?
O6 Tb1 Na1 41.81(18) 1_455 1_455 ?
O3 Tb1 Na1 39.0(2) . 1_455 ?
O5 Tb1 Na1 105.66(17) 3_675 1_455 ?
O7 Tb1 Tb1 66.93(18) 3_675 3_675 ?
O8 Tb1 Tb1 69.39(17) . 3_675 ?
O2 Tb1 Tb1 143.3(2) 2_645 3_675 ?
O5 Tb1 Tb1 39.10(16) . 3_675 ?
O1 Tb1 Tb1 110.0(2) . 3_675 ?
O4 Tb1 Tb1 111.64(18) 2_645 3_675 ?
O6 Tb1 Tb1 99.98(16) 1_455 3_675 ?
O3 Tb1 Tb1 138.4(2) . 3_675 ?
O5 Tb1 Tb1 36.01(15) 3_675 3_675 ?
Na1 Tb1 Tb1 141.62(8) 1_455 3_675 ?
O7 Tb1 Na1 101.2(2) 3_675 . ?
O8 Tb1 Na1 104.4(2) . . ?
O2 Tb1 Na1 89.9(2) 2_645 . ?
O5 Tb1 Na1 70.10(18) . . ?
O1 Tb1 Na1 33.9(2) . . ?
O4 Tb1 Na1 36.5(2) 2_645 . ?
O6 Tb1 Na1 150.80(17) 1_455 . ?
O3 Tb1 Na1 89.0(2) . . ?
O5 Tb1 Na1 145.14(16) 3_675 . ?
Na1 Tb1 Na1 108.99(12) 1_455 . ?
Tb1 Tb1 Na1 109.17(7) 3_675 . ?
O9 Na1 O3 118.3(4) 2_755 1_655 ?
O9 Na1 O1 128.0(4) 2_755 . ?
O3 Na1 O1 100.4(3) 1_655 . ?
O9 Na1 O2 83.9(3) 2_755 2_745 ?
O3 Na1 O2 71.5(3) 1_655 2_745 ?
O1 Na1 O2 144.1(3) . 2_745 ?
O9 Na1 O6 145.8(4) 2_755 . ?
O3 Na1 O6 68.1(3) 1_655 . ?
O1 Na1 O6 78.7(3) . . ?
O2 Na1 O6 65.7(3) 2_745 . ?
O9 Na1 O4 93.0(3) 2_755 2_645 ?
O3 Na1 O4 143.8(3) 1_655 2_645 ?
O1 Na1 O4 69.2(3) . 2_645 ?
O2 Na1 O4 96.3(3) 2_745 2_645 ?
O6 Na1 O4 75.8(3) . 2_645 ?
O9 Na1 O10 71.5(4) 2_755 2_755 ?
O3 Na1 O10 77.5(4) 1_655 2_755 ?
O1 Na1 O10 85.8(4) . 2_755 ?
O2 Na1 O10 124.2(4) 2_745 2_755 ?
O6 Na1 O10 138.6(4) . 2_755 ?
O4 Na1 O10 133.1(4) 2_645 2_755 ?
O9 Na1 Tb1 119.9(3) 2_755 1_655 ?
O3 Na1 Tb1 40.88(19) 1_655 1_655 ?
O1 Na1 Tb1 112.1(2) . 1_655 ?
O2 Na1 Tb1 39.93(18) 2_745 1_655 ?
O6 Na1 Tb1 40.91(18) . 1_655 ?
O4 Na1 Tb1 109.1(2) 2_645 1_655 ?
O10 Na1 Tb1 117.0(3) 2_755 1_655 ?
O9 Na1 Tb1 119.5(3) 2_755 . ?
O3 Na1 Tb1 121.8(2) 1_655 . ?
O1 Na1 Tb1 34.6(2) . . ?
O2 Na1 Tb1 119.9(3) 2_745 . ?
O6 Na1 Tb1 68.08(19) . . ?
O4 Na1 Tb1 35.61(19) 2_645 . ?
O10 Na1 Tb1 115.8(3) 2_755 . ?
Tb1 Na1 Tb1 108.99(12) 1_655 . ?
C1 O1 Na1 124.5(7) . . ?
C1 O1 Tb1 117.6(7) . . ?
Na1 O1 Tb1 111.5(3) . . ?
C1 O2 Tb1 121.2(7) . 2_655 ?
C1 O2 Na1 135.4(7) . 2_755 ?
Tb1 O2 Na1 99.9(3) 2_655 2_755 ?
C2 O3 Na1 141.8(7) . 1_455 ?
C2 O3 Tb1 117.0(7) . . ?
Na1 O3 Tb1 100.1(3) 1_455 . ?
C2 O4 Tb1 119.2(7) . 2_655 ?
C2 O4 Na1 118.1(7) . 2_655 ?
Tb1 O4 Na1 107.9(3) 2_655 2_655 ?
C3 O5 Tb1 137.0(6) . . ?
C3 O5 Tb1 118.1(6) . 3_675 ?
Tb1 O5 Tb1 104.9(3) . 3_675 ?
C3 O6 Tb1 124.5(6) . 1_655 ?
C3 O6 Na1 137.7(6) . . ?
Tb1 O6 Na1 97.3(3) 1_655 . ?
C4 O7 Tb1 140.2(7) . 3_675 ?
C4 O8 Tb1 135.0(8) . . ?
O1 C1 O2 129.0(11) . . ?
O1 C1 C2 115.9(10) . . ?
O2 C1 C2 115.1(9) . . ?
O3 C2 O4 127.5(11) . . ?
O3 C2 C1 116.3(9) . . ?
O4 C2 C1 116.2(9) . . ?
O6 C3 O5 126.6(9) . . ?
O6 C3 C3 116.9(11) . 3_775 ?
O5 C3 C3 116.5(11) . 3_775 ?
O8 C4 O7 123.1(11) . . ?
O8 C4 C5 120.2(10) . . ?
O7 C4 C5 116.6(9) . . ?
C4 C5 C5 115.2(12) . 3_665 ?
C4 C5 H5A 108.5 . . ?
C5 C5 H5A 108.5 3_665 . ?
C4 C5 H5B 108.5 . . ?
C5 C5 H5B 108.5 3_665 . ?
H5A C5 H5B 107.5 . . ?

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
O7 Tb1 Na1 O9 143.5(4) 3_675 . . 2_755 ?
O8 Tb1 Na1 O9 -74.5(4) . . . 2_755 ?
O2 Tb1 Na1 O9 0.8(4) 2_645 . . 2_755 ?
O5 Tb1 Na1 O9 -145.8(4) . . . 2_755 ?
O1 Tb1 Na1 O9 115.1(5) . . . 2_755 ?
O4 Tb1 Na1 O9 -46.6(4) 2_645 . . 2_755 ?
O6 Tb1 Na1 O9 36.1(6) 1_455 . . 2_755 ?
O3 Tb1 Na1 O9 70.9(4) . . . 2_755 ?
O5 Tb1 Na1 O9 -149.7(4) 3_675 . . 2_755 ?
Na1 Tb1 Na1 O9 36.8(4) 1_455 . . 2_755 ?
Tb1 Tb1 Na1 O9 -147.3(3) 3_675 . . 2_755 ?
O7 Tb1 Na1 O3 -30.1(3) 3_675 . . 1_655 ?
O8 Tb1 Na1 O3 112.0(3) . . . 1_655 ?
O2 Tb1 Na1 O3 -172.7(3) 2_645 . . 1_655 ?
O5 Tb1 Na1 O3 40.7(3) . . . 1_655 ?
O1 Tb1 Na1 O3 -58.4(4) . . . 1_655 ?
O4 Tb1 Na1 O3 139.9(4) 2_645 . . 1_655 ?
O6 Tb1 Na1 O3 -137.4(5) 1_455 . . 1_655 ?
O3 Tb1 Na1 O3 -102.6(4) . . . 1_655 ?
O5 Tb1 Na1 O3 36.8(4) 3_675 . . 1_655 ?
Na1 Tb1 Na1 O3 -136.7(2) 1_455 . . 1_655 ?
Tb1 Tb1 Na1 O3 39.2(3) 3_675 . . 1_655 ?
O7 Tb1 Na1 O1 28.3(4) 3_675 . . . ?
O8 Tb1 Na1 O1 170.4(4) . . . . ?
O2 Tb1 Na1 O1 -114.3(4) 2_645 . . . ?
O5 Tb1 Na1 O1 99.1(4) . . . . ?
O4 Tb1 Na1 O1 -161.7(5) 2_645 . . . ?
O6 Tb1 Na1 O1 -79.0(5) 1_455 . . . ?
O3 Tb1 Na1 O1 -44.2(4) . . . . ?
O5 Tb1 Na1 O1 95.2(5) 3_675 . . . ?
Na1 Tb1 Na1 O1 -78.3(4) 1_455 . . . ?
Tb1 Tb1 Na1 O1 97.6(4) 3_675 . . . ?
O7 Tb1 Na1 O2 -115.9(3) 3_675 . . 2_745 ?
O8 Tb1 Na1 O2 26.2(3) . . . 2_745 ?
O2 Tb1 Na1 O2 101.5(4) 2_645 . . 2_745 ?
O5 Tb1 Na1 O2 -45.1(3) . . . 2_745 ?
O1 Tb1 Na1 O2 -144.2(5) . . . 2_745 ?
O4 Tb1 Na1 O2 54.1(4) 2_645 . . 2_745 ?
O6 Tb1 Na1 O2 136.8(4) 1_455 . . 2_745 ?
O3 Tb1 Na1 O2 171.6(3) . . . 2_745 ?
O5 Tb1 Na1 O2 -49.0(4) 3_675 . . 2_745 ?
Na1 Tb1 Na1 O2 137.5(2) 1_455 . . 2_745 ?
Tb1 Tb1 Na1 O2 -46.6(3) 3_675 . . 2_745 ?
O7 Tb1 Na1 O6 -73.8(3) 3_675 . . . ?
O8 Tb1 Na1 O6 68.3(3) . . . . ?
O2 Tb1 Na1 O6 143.6(3) 2_645 . . . ?
O5 Tb1 Na1 O6 -3.0(3) . . . . ?
O1 Tb1 Na1 O6 -102.1(4) . . . . ?
O4 Tb1 Na1 O6 96.2(4) 2_645 . . . ?
O6 Tb1 Na1 O6 178.9(6) 1_455 . . . ?
O3 Tb1 Na1 O6 -146.3(3) . . . . ?
O5 Tb1 Na1 O6 -6.9(4) 3_675 . . . ?
Na1 Tb1 Na1 O6 179.6(2) 1_455 . . . ?
Tb1 Tb1 Na1 O6 -4.5(2) 3_675 . . . ?
O7 Tb1 Na1 O4 -170.0(4) 3_675 . . 2_645 ?
O8 Tb1 Na1 O4 -27.9(4) . . . 2_645 ?
O2 Tb1 Na1 O4 47.4(4) 2_645 . . 2_645 ?
O5 Tb1 Na1 O4 -99.2(4) . . . 2_645 ?
O1 Tb1 Na1 O4 161.7(5) . . . 2_645 ?
O6 Tb1 Na1 O4 82.7(5) 1_455 . . 2_645 ?
O3 Tb1 Na1 O4 117.5(4) . . . 2_645 ?
O5 Tb1 Na1 O4 -103.1(4) 3_675 . . 2_645 ?
Na1 Tb1 Na1 O4 83.4(3) 1_455 . . 2_645 ?
Tb1 Tb1 Na1 O4 -100.7(3) 3_675 . . 2_645 ?
O7 Tb1 Na1 O10 61.0(4) 3_675 . . 2_755 ?
O8 Tb1 Na1 O10 -157.0(4) . . . 2_755 ?
O2 Tb1 Na1 O10 -81.7(4) 2_645 . . 2_755 ?
O5 Tb1 Na1 O10 131.8(4) . . . 2_755 ?
O1 Tb1 Na1 O10 32.6(5) . . . 2_755 ?
O4 Tb1 Na1 O10 -129.0(5) 2_645 . . 2_755 ?
O6 Tb1 Na1 O10 -46.4(5) 1_455 . . 2_755 ?
O3 Tb1 Na1 O10 -11.6(4) . . . 2_755 ?
O5 Tb1 Na1 O10 127.9(4) 3_675 . . 2_755 ?
Na1 Tb1 Na1 O10 -45.6(4) 1_455 . . 2_755 ?
Tb1 Tb1 Na1 O10 130.2(3) 3_675 . . 2_755 ?
O7 Tb1 Na1 Tb1 -73.4(2) 3_675 . . 1_655 ?
O8 Tb1 Na1 Tb1 68.7(2) . . . 1_655 ?
O2 Tb1 Na1 Tb1 144.0(2) 2_645 . . 1_655 ?
O5 Tb1 Na1 Tb1 -2.60(19) . . . 1_655 ?
O1 Tb1 Na1 Tb1 -101.7(4) . . . 1_655 ?
O4 Tb1 Na1 Tb1 96.6(3) 2_645 . . 1_655 ?
O6 Tb1 Na1 Tb1 179.3(4) 1_455 . . 1_655 ?
O3 Tb1 Na1 Tb1 -145.9(2) . . . 1_655 ?
O5 Tb1 Na1 Tb1 -6.5(3) 3_675 . . 1_655 ?
Na1 Tb1 Na1 Tb1 180.0 1_455 . . 1_655 ?
Tb1 Tb1 Na1 Tb1 -4.13(13) 3_675 . . 1_655 ?
O9 Na1 O1 C1 62.7(11) 2_755 . . . ?
O3 Na1 O1 C1 -76.4(10) 1_655 . . . ?
O2 Na1 O1 C1 -149.2(9) 2_745 . . . ?
O6 Na1 O1 C1 -141.3(10) . . . . ?
O4 Na1 O1 C1 139.7(10) 2_645 . . . ?
O10 Na1 O1 C1 0.1(10) 2_755 . . . ?
Tb1 Na1 O1 C1 -117.3(9) 1_655 . . . ?
Tb1 Na1 O1 C1 151.0(11) . . . . ?
O9 Na1 O1 Tb1 -88.3(5) 2_755 . . . ?
O3 Na1 O1 Tb1 132.6(3) 1_655 . . . ?
O2 Na1 O1 Tb1 59.8(7) 2_745 . . . ?
O6 Na1 O1 Tb1 67.7(3) . . . . ?
O4 Na1 O1 Tb1 -11.3(3) 2_645 . . . ?
O10 Na1 O1 Tb1 -150.9(4) 2_755 . . . ?
Tb1 Na1 O1 Tb1 91.7(3) 1_655 . . . ?
O7 Tb1 O1 C1 56.3(8) 3_675 . . . ?
O8 Tb1 O1 C1 -167.0(7) . . . . ?
O2 Tb1 O1 C1 -83.8(9) 2_645 . . . ?
O5 Tb1 O1 C1 135.5(9) . . . . ?
O4 Tb1 O1 C1 -141.7(9) 2_645 . . . ?
O6 Tb1 O1 C1 -13.5(10) 1_455 . . . ?
O3 Tb1 O1 C1 -23.2(8) . . . . ?
O5 Tb1 O1 C1 80.8(9) 3_675 . . . ?
Na1 Tb1 O1 C1 -43.0(8) 1_455 . . . ?
Tb1 Tb1 O1 C1 112.0(8) 3_675 . . . ?
Na1 Tb1 O1 C1 -153.2(10) . . . . ?
O7 Tb1 O1 Na1 -150.5(4) 3_675 . . . ?
O8 Tb1 O1 Na1 -13.9(6) . . . . ?
O2 Tb1 O1 Na1 69.4(4) 2_645 . . . ?
O5 Tb1 O1 Na1 -71.3(3) . . . . ?
O4 Tb1 O1 Na1 11.5(3) 2_645 . . . ?
O6 Tb1 O1 Na1 139.7(3) 1_455 . . . ?
O3 Tb1 O1 Na1 130.0(4) . . . . ?
O5 Tb1 O1 Na1 -126.0(3) 3_675 . . . ?
Na1 Tb1 O1 Na1 110.2(3) 1_455 . . . ?
Tb1 Tb1 O1 Na1 -94.8(3) 3_675 . . . ?
O7 Tb1 O3 C2 -54.1(8) 3_675 . . . ?
O8 Tb1 O3 C2 161.0(7) . . . . ?
O2 Tb1 O3 C2 138.2(9) 2_645 . . . ?
O5 Tb1 O3 C2 -9.9(10) . . . . ?
O1 Tb1 O3 C2 22.6(8) . . . . ?
O4 Tb1 O3 C2 81.0(8) 2_645 . . . ?
O6 Tb1 O3 C2 -149.7(9) 1_455 . . . ?
O5 Tb1 O3 C2 -107.5(8) 3_675 . . . ?
Na1 Tb1 O3 C2 170.5(10) 1_455 . . . ?
Tb1 Tb1 O3 C2 -70.5(9) 3_675 . . . ?
Na1 Tb1 O3 C2 47.9(8) . . . . ?
O7 Tb1 O3 Na1 135.4(4) 3_675 . . 1_455 ?
O8 Tb1 O3 Na1 -9.6(6) . . . 1_455 ?
O2 Tb1 O3 Na1 -32.3(3) 2_645 . . 1_455 ?
O5 Tb1 O3 Na1 179.6(3) . . . 1_455 ?
O1 Tb1 O3 Na1 -147.9(4) . . . 1_455 ?
O4 Tb1 O3 Na1 -89.5(3) 2_645 . . 1_455 ?
O6 Tb1 O3 Na1 39.8(3) 1_455 . . 1_455 ?
O5 Tb1 O3 Na1 81.9(3) 3_675 . . 1_455 ?
Tb1 Tb1 O3 Na1 119.0(3) 3_675 . . 1_455 ?
Na1 Tb1 O3 Na1 -122.6(3) . . . 1_455 ?
O7 Tb1 O5 C3 109.7(10) 3_675 . . . ?
O8 Tb1 O5 C3 -108.1(10) . . . . ?
O2 Tb1 O5 C3 -60.4(11) 2_645 . . . ?
O1 Tb1 O5 C3 36.4(9) . . . . ?
O4 Tb1 O5 C3 -34.5(9) 2_645 . . . ?
O6 Tb1 O5 C3 -179.2(8) 1_455 . . . ?
O3 Tb1 O5 C3 66.4(10) . . . . ?
O5 Tb1 O5 C3 179.9(11) 3_675 . . . ?
Na1 Tb1 O5 C3 72(4) 1_455 . . . ?
Tb1 Tb1 O5 C3 179.9(11) 3_675 . . . ?
Na1 Tb1 O5 C3 2.2(9) . . . . ?
O7 Tb1 O5 Tb1 -70.2(3) 3_675 . . 3_675 ?
O8 Tb1 O5 Tb1 72.0(3) . . . 3_675 ?
O2 Tb1 O5 Tb1 119.7(4) 2_645 . . 3_675 ?
O1 Tb1 O5 Tb1 -143.5(3) . . . 3_675 ?
O4 Tb1 O5 Tb1 145.6(3) 2_645 . . 3_675 ?
O6 Tb1 O5 Tb1 0.9(5) 1_455 . . 3_675 ?
O3 Tb1 O5 Tb1 -113.6(4) . . . 3_675 ?
O5 Tb1 O5 Tb1 0.0 3_675 . . 3_675 ?
Na1 Tb1 O5 Tb1 -107(4) 1_455 . . 3_675 ?
Na1 Tb1 O5 Tb1 -177.7(3) . . . 3_675 ?
O9 Na1 O6 C3 118.6(11) 2_755 . . . ?
O3 Na1 O6 C3 -132.8(11) 1_655 . . . ?
O1 Na1 O6 C3 -26.6(10) . . . . ?
O2 Na1 O6 C3 148.3(11) 2_745 . . . ?
O4 Na1 O6 C3 44.6(10) 2_645 . . . ?
O10 Na1 O6 C3 -96.7(11) 2_755 . . . ?
Tb1 Na1 O6 C3 -171.5(12) 1_655 . . . ?
Tb1 Na1 O6 C3 7.9(10) . . . . ?
O9 Na1 O6 Tb1 -69.9(7) 2_755 . . 1_655 ?
O3 Na1 O6 Tb1 38.7(3) 1_655 . . 1_655 ?
O1 Na1 O6 Tb1 144.9(3) . . . 1_655 ?
O2 Na1 O6 Tb1 -40.2(3) 2_745 . . 1_655 ?
O4 Na1 O6 Tb1 -143.9(3) 2_645 . . 1_655 ?
O10 Na1 O6 Tb1 74.8(6) 2_755 . . 1_655 ?
Tb1 Na1 O6 Tb1 179.4(3) . . . 1_655 ?
O7 Tb1 O8 C4 37.7(12) 3_675 . . . ?
O2 Tb1 O8 C4 -170.7(11) 2_645 . . . ?
O5 Tb1 O8 C4 -18.9(10) . . . . ?
O1 Tb1 O8 C4 -76.5(11) . . . . ?
O4 Tb1 O8 C4 -101.5(11) 2_645 . . . ?
O6 Tb1 O8 C4 122.7(10) 1_455 . . . ?
O3 Tb1 O8 C4 167.3(9) . . . . ?
O5 Tb1 O8 C4 59.5(10) 3_675 . . . ?
Na1 Tb1 O8 C4 161.1(10) 1_455 . . . ?
Tb1 Tb1 O8 C4 21.0(10) 3_675 . . . ?
Na1 Tb1 O8 C4 -84.5(10) . . . . ?
Na1 O1 C1 O2 52.8(17) . . . . ?
Tb1 O1 C1 O2 -157.8(10) . . . . ?
Na1 O1 C1 C2 -127.4(9) . . . . ?
Tb1 O1 C1 C2 22.0(12) . . . . ?
Tb1 O2 C1 O1 -167.5(9) 2_655 . . . ?
Na1 O2 C1 O1 38(2) 2_755 . . . ?
Tb1 O2 C1 C2 12.7(13) 2_655 . . . ?
Na1 O2 C1 C2 -141.6(9) 2_755 . . . ?
Na1 O3 C2 O4 -35(2) 1_455 . . . ?
Tb1 O3 C2 O4 159.7(9) . . . . ?
Na1 O3 C2 C1 144.1(9) 1_455 . . . ?
Tb1 O3 C2 C1 -20.7(12) . . . . ?
Tb1 O4 C2 O3 169.1(9) 2_655 . . . ?
Na1 O4 C2 O3 -56.7(14) 2_655 . . . ?
Tb1 O4 C2 C1 -10.4(12) 2_655 . . . ?
Na1 O4 C2 C1 123.8(8) 2_655 . . . ?
O1 C1 C2 O3 -0.6(15) . . . . ?
O2 C1 C2 O3 179.2(10) . . . . ?
O1 C1 C2 O4 178.9(10) . . . . ?
O2 C1 C2 O4 -1.3(14) . . . . ?
Tb1 O6 C3 O5 -179.4(7) 1_655 . . . ?
Na1 O6 C3 O5 -9.6(18) . . . . ?
Tb1 O6 C3 C3 3.3(16) 1_655 . . 3_775 ?
Na1 O6 C3 C3 173.1(7) . . . 3_775 ?
Tb1 O5 C3 O6 2.2(17) . . . . ?
Tb1 O5 C3 O6 -177.9(8) 3_675 . . . ?
Tb1 O5 C3 C3 179.5(7) . . . 3_775 ?
Tb1 O5 C3 C3 -0.6(14) 3_675 . . 3_775 ?
Tb1 O8 C4 O7 -15.7(18) . . . . ?
Tb1 O8 C4 C5 166.6(8) . . . . ?
Tb1 O7 C4 O8 -16.0(19) 3_675 . . . ?
Tb1 O7 C4 C5 161.8(8) 3_675 . . . ?
O8 C4 C5 C5 -27(2) . . . 3_665 ?
O7 C4 C5 C5 155.3(13) . . . 3_665 ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         3.481
_refine_diff_density_min         -1.659
_refine_diff_density_rms         0.283


