# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Catalina Ruiz-Perez'
_publ_contact_author_email       CARUIZ@ULL.ES

_publ_section_title              
;
Dinuclear and Two- and Three-Dimensional Gadolinium(III)
Complexes with Mono- and Dicarboxylate Ligands: Synthesis, Structure
and Magnetic Properties
;
_publ_contact_author_address     
;
Laboratorio de Rayos X y Materiales Moleculares
Dpto. Física Fundamental II. Facultad de Física
Universidad de La Laguna
E-38204. La Laguna. Tenerife
Spain
;
loop_
_publ_author_name
'Catalina Ruiz-Perez'
'Laura Canadillas-Delgado'
'Joan Cano'
'Fernando S Delgado'
'Oscar Fabelo'
;
M.Julve
;
'F Lloret'
'Jorge Pasan'

# Attachment 'compound_1-3.cif'

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 721062'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H15 Gd O9'
_chemical_formula_weight         388.43

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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                   9.0103(6)
_cell_length_b                   14.9957(11)
_cell_length_c                   9.0466(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.139(7)
_cell_angle_gamma                90.00
_cell_volume                     1215.33(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             748
_exptl_absorpt_coefficient_mu    5.487
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_correction_T_min  0.4066
_exptl_absorpt_correction_T_max  0.6680
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8925
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         5.04
_diffrn_reflns_theta_max         27.50
_reflns_number_total             2770
_reflns_number_gt                2362
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_cell_refinement       'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.0143P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2770
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0193
_refine_ls_wR_factor_ref         0.0377
_refine_ls_wR_factor_gt          0.0358
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
Gd1 Gd 0.582380(14) 0.129643(8) 0.007699(13) 0.00753(5) Uani 1 1 d . . .
C1 C 0.4009(3) 0.05717(18) 0.2258(3) 0.0116(6) Uani 1 1 d . . .
C2 C 0.3150(5) 0.0191(2) 0.3435(4) 0.0279(9) Uani 1 1 d . . .
C3 C 0.8100(3) 0.11870(19) 0.2463(3) 0.0145(6) Uani 1 1 d . . .
C4 C 0.9185(4) 0.1129(3) 0.3838(4) 0.0295(8) Uani 1 1 d . . .
C5 C 0.3421(3) 0.16795(18) -0.2140(3) 0.0114(6) Uani 1 1 d . . .
C6 C 0.2137(4) 0.1824(3) -0.3292(4) 0.0205(7) Uani 1 1 d . . .
O1 O 0.4195(2) 0.01183(12) 0.1113(2) 0.0115(4) Uani 1 1 d . . .
O2 O 0.4559(2) 0.13408(12) 0.23934(19) 0.0125(4) Uani 1 1 d . . .
O3 O 0.7654(2) 0.04909(12) 0.1766(2) 0.0149(4) Uani 1 1 d . . .
O4 O 0.7621(2) 0.19459(12) 0.2035(2) 0.0136(4) Uani 1 1 d . . .
O5 O 0.3207(2) 0.16447(13) -0.0779(2) 0.0143(4) Uani 1 1 d . . .
O6 O 0.4731(2) 0.15682(12) -0.25044(19) 0.0122(4) Uani 1 1 d . . .
O1W O 0.5705(2) 0.28813(13) -0.0037(3) 0.0122(4) Uani 1 1 d . . .
O2W O 0.7896(3) 0.15466(16) -0.1277(3) 0.0145(5) Uani 1 1 d . . .
O3W O 0.0577(3) 0.0876(2) -0.0248(3) 0.0315(7) Uani 1 1 d . . .
H2A H 0.220(6) 0.018(4) 0.305(6) 0.11(2) Uiso 1 1 d . . .
H2B H 0.344(4) -0.039(3) 0.363(4) 0.041(11) Uiso 1 1 d . . .
H2C H 0.307(4) 0.059(3) 0.415(4) 0.046(11) Uiso 1 1 d . . .
H4A H 0.947(5) 0.056(3) 0.407(5) 0.070(15) Uiso 1 1 d . . .
H4B H 0.873(5) 0.144(3) 0.470(5) 0.058(13) Uiso 1 1 d . . .
H4C H 0.997(5) 0.154(3) 0.381(4) 0.061(14) Uiso 1 1 d . . .
H6A H 0.145(4) 0.223(2) -0.293(4) 0.030(9) Uiso 1 1 d . . .
H6B H 0.170(5) 0.133(3) -0.346(5) 0.053(14) Uiso 1 1 d . . .
H6C H 0.246(4) 0.207(2) -0.420(4) 0.033(10) Uiso 1 1 d . . .
H1WA H 0.524(4) 0.312(2) -0.081(4) 0.028(10) Uiso 1 1 d . . .
H1WB H 0.539(4) 0.307(3) 0.059(4) 0.042(13) Uiso 1 1 d . . .
H2WA H 0.864(6) 0.137(3) -0.095(6) 0.071(18) Uiso 1 1 d . . .
H2WB H 0.792(4) 0.195(3) -0.174(4) 0.040(13) Uiso 1 1 d . . .
H3WA H 0.063(5) 0.044(3) -0.054(5) 0.060(18) Uiso 1 1 d . . .
H3WB H 0.116(4) 0.117(2) -0.038(4) 0.026(11) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Gd1 0.00858(7) 0.00738(7) 0.00634(7) 0.00001(6) -0.00048(5) -0.00019(6)
C1 0.0118(14) 0.0128(15) 0.0099(14) -0.0003(11) -0.0003(11) 0.0017(11)
C2 0.046(3) 0.0170(19) 0.025(2) -0.0060(15) 0.0237(18) -0.0068(17)
C3 0.0115(14) 0.0180(17) 0.0136(14) 0.0035(12) -0.0001(11) -0.0006(12)
C4 0.033(2) 0.027(2) 0.0250(19) 0.0048(16) -0.0168(15) -0.0018(17)
C5 0.0135(14) 0.0080(14) 0.0122(15) -0.0002(11) -0.0006(12) -0.0025(11)
C6 0.0143(16) 0.032(2) 0.0144(17) 0.0015(15) -0.0043(13) 0.0013(15)
O1 0.0141(11) 0.0095(10) 0.0110(10) -0.0010(8) 0.0021(8) 0.0002(8)
O2 0.0176(10) 0.0106(10) 0.0092(9) -0.0019(8) 0.0007(8) -0.0022(8)
O3 0.0149(10) 0.0106(10) 0.0181(11) 0.0011(8) -0.0029(9) 0.0031(8)
O4 0.0146(10) 0.0118(10) 0.0131(10) -0.0004(8) -0.0042(8) -0.0003(8)
O5 0.0137(10) 0.0197(11) 0.0094(10) 0.0010(8) 0.0002(8) -0.0014(8)
O6 0.0127(10) 0.0133(10) 0.0106(10) 0.0005(8) 0.0008(8) 0.0012(8)
O1W 0.0167(11) 0.0133(11) 0.0064(11) 0.0004(9) -0.0002(9) 0.0026(9)
O2W 0.0117(12) 0.0149(12) 0.0166(12) 0.0050(9) 0.0012(9) 0.0017(9)
O3W 0.0126(13) 0.0250(16) 0.0575(19) 0.0186(15) 0.0065(12) -0.0016(12)

_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 O2W 2.370(2) . ?
Gd1 O1 2.3784(17) 3_655 ?
Gd1 O1W 2.381(2) . ?
Gd1 O3 2.4442(19) . ?
Gd1 O5 2.4583(19) . ?
Gd1 O4 2.4684(19) . ?
Gd1 O6 2.4693(18) . ?
Gd1 O2 2.4912(17) . ?
Gd1 O1 2.5390(17) . ?
Gd1 C3 2.819(3) . ?
Gd1 C5 2.848(3) . ?
Gd1 C1 2.905(3) . ?
C1 O2 1.256(3) . ?
C1 O1 1.265(3) . ?
C1 C2 1.495(4) . ?
C2 H2A 0.89(6) . ?
C2 H2B 0.92(4) . ?
C2 H2C 0.89(4) . ?
C3 O3 1.263(3) . ?
C3 O4 1.263(3) . ?
C3 C4 1.500(4) . ?
C4 H4A 0.90(5) . ?
C4 H4B 1.03(4) . ?
C4 H4C 0.95(5) . ?
C5 O5 1.267(3) . ?
C5 O6 1.270(3) . ?
C5 C6 1.487(4) . ?
C6 H6A 0.95(4) . ?
C6 H6B 0.84(4) . ?
C6 H6C 0.97(3) . ?
O1 Gd1 2.3784(17) 3_655 ?
O1W H1WA 0.85(4) . ?
O1W H1WB 0.72(4) . ?
O2W H2WA 0.75(5) . ?
O2W H2WB 0.73(4) . ?
O3W H3WA 0.71(5) . ?
O3W H3WB 0.71(4) . ?

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
O2W Gd1 O1 82.83(7) . 3_655 ?
O2W Gd1 O1W 81.60(8) . . ?
O1 Gd1 O1W 150.78(7) 3_655 . ?
O2W Gd1 O3 83.40(8) . . ?
O1 Gd1 O3 79.27(6) 3_655 . ?
O1W Gd1 O3 123.00(7) . . ?
O2W Gd1 O5 125.86(8) . . ?
O1 Gd1 O5 94.97(6) 3_655 . ?
O1W Gd1 O5 74.76(7) . . ?
O3 Gd1 O5 149.58(6) . . ?
O2W Gd1 O4 79.39(7) . . ?
O1 Gd1 O4 130.48(6) 3_655 . ?
O1W Gd1 O4 70.14(7) . . ?
O3 Gd1 O4 53.10(6) . . ?
O5 Gd1 O4 132.51(6) . . ?
O2W Gd1 O6 75.02(8) . . ?
O1 Gd1 O6 74.71(6) 3_655 . ?
O1W Gd1 O6 77.45(7) . . ?
O3 Gd1 O6 147.87(6) . . ?
O5 Gd1 O6 52.77(6) . . ?
O4 Gd1 O6 141.08(6) . . ?
O2W Gd1 O2 152.53(7) . . ?
O1 Gd1 O2 115.01(6) 3_655 . ?
O1W Gd1 O2 89.27(7) . . ?
O3 Gd1 O2 80.00(6) . . ?
O5 Gd1 O2 75.49(6) . . ?
O4 Gd1 O2 73.14(6) . . ?
O6 Gd1 O2 128.25(6) . . ?
O2W Gd1 O1 145.01(7) . . ?
O1 Gd1 O1 64.53(7) 3_655 . ?
O1W Gd1 O1 133.27(6) . . ?
O3 Gd1 O1 78.66(6) . . ?
O5 Gd1 O1 72.02(6) . . ?
O4 Gd1 O1 111.73(6) . . ?
O6 Gd1 O1 106.04(6) . . ?
O2 Gd1 O1 51.21(6) . . ?
O2W Gd1 C3 81.72(8) . . ?
O1 Gd1 C3 105.32(7) 3_655 . ?
O1W Gd1 C3 96.72(8) . . ?
O3 Gd1 C3 26.56(7) . . ?
O5 Gd1 C3 148.05(7) . . ?
O4 Gd1 C3 26.60(7) . . ?
O6 Gd1 C3 156.59(7) . . ?
O2 Gd1 C3 73.64(7) . . ?
O1 Gd1 C3 94.51(7) . . ?
O2W Gd1 C5 100.70(8) . . ?
O1 Gd1 C5 83.85(7) 3_655 . ?
O1W Gd1 C5 74.98(8) . . ?
O3 Gd1 C5 162.02(7) . . ?
O5 Gd1 C5 26.35(6) . . ?
O4 Gd1 C5 144.74(7) . . ?
O6 Gd1 C5 26.43(6) . . ?
O2 Gd1 C5 101.84(7) . . ?
O1 Gd1 C5 88.54(7) . . ?
C3 Gd1 C5 170.77(8) . . ?
O2W Gd1 C1 160.42(9) . . ?
O1 Gd1 C1 89.79(7) 3_655 . ?
O1W Gd1 C1 112.14(7) . . ?
O3 Gd1 C1 77.40(7) . . ?
O5 Gd1 C1 72.70(7) . . ?
O4 Gd1 C1 91.96(7) . . ?
O6 Gd1 C1 120.50(7) . . ?
O2 Gd1 C1 25.47(6) . . ?
O1 Gd1 C1 25.76(7) . . ?
C3 Gd1 C1 82.80(8) . . ?
C5 Gd1 C1 96.47(8) . . ?
O2 C1 O1 119.2(2) . . ?
O2 C1 C2 120.6(3) . . ?
O1 C1 C2 120.2(3) . . ?
O2 C1 Gd1 58.53(13) . . ?
O1 C1 Gd1 60.75(13) . . ?
C2 C1 Gd1 176.9(3) . . ?
C1 C2 H2A 106(4) . . ?
C1 C2 H2B 110(2) . . ?
H2A C2 H2B 108(4) . . ?
C1 C2 H2C 111(2) . . ?
H2A C2 H2C 98(4) . . ?
H2B C2 H2C 122(3) . . ?
O3 C3 O4 120.7(3) . . ?
O3 C3 C4 120.7(3) . . ?
O4 C3 C4 118.5(3) . . ?
O3 C3 Gd1 59.93(14) . . ?
O4 C3 Gd1 61.03(14) . . ?
C4 C3 Gd1 174.0(2) . . ?
C3 C4 H4A 113(3) . . ?
C3 C4 H4B 109(2) . . ?
H4A C4 H4B 111(3) . . ?
C3 C4 H4C 111(3) . . ?
H4A C4 H4C 116(4) . . ?
H4B C4 H4C 95(3) . . ?
O5 C5 O6 119.3(3) . . ?
O5 C5 C6 119.9(3) . . ?
O6 C5 C6 120.8(2) . . ?
O5 C5 Gd1 59.40(14) . . ?
O6 C5 Gd1 59.91(14) . . ?
C6 C5 Gd1 176.6(2) . . ?
C5 C6 H6A 110(2) . . ?
C5 C6 H6B 108(3) . . ?
H6A C6 H6B 108(4) . . ?
C5 C6 H6C 111(2) . . ?
H6A C6 H6C 108(3) . . ?
H6B C6 H6C 111(3) . . ?
C1 O1 Gd1 148.75(17) . 3_655 ?
C1 O1 Gd1 93.50(15) . . ?
Gd1 O1 Gd1 115.47(7) 3_655 . ?
C1 O2 Gd1 95.99(15) . . ?
C3 O3 Gd1 93.51(16) . . ?
C3 O4 Gd1 92.37(16) . . ?
C5 O5 Gd1 94.25(16) . . ?
C5 O6 Gd1 93.66(15) . . ?
Gd1 O1W H1WA 118(2) . . ?
Gd1 O1W H1WB 112(3) . . ?
H1WA O1W H1WB 107(4) . . ?
Gd1 O2W H2WA 118(4) . . ?
Gd1 O2W H2WB 120(3) . . ?
H2WA O2W H2WB 116(4) . . ?
H3WA O3W H3WB 116(4) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.119

data_compound2
_database_code_depnum_ccdc_archive 'CCDC 721063'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H9 Gd O8'
_chemical_formula_weight         366.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   8.4598(3)
_cell_length_b                   8.5490(6)
_cell_length_c                   8.8472(6)
_cell_angle_alpha                118.662(5)
_cell_angle_beta                 113.552(5)
_cell_angle_gamma                90.379(4)
_cell_volume                     498.80(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       sheet
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             346
_exptl_absorpt_coefficient_mu    6.670
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_correction_T_min  0.4150
_exptl_absorpt_correction_T_max  0.6904
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4476
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         4.64
_diffrn_reflns_theta_max         27.49
_reflns_number_total             2907
_reflns_number_gt                1751
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_cell_refinement       'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.1012P)²+4.4846P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    geom
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2907
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1450
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.143
_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
Gd1 Gd 0.11164(6) 0.25979(6) 0.14687(6) 0.0138(2) Uani 1 1 d . . .
C1 C -0.1671(17) 0.1392(17) 0.2063(17) 0.027(3) Uani 1 1 d . . .
C2 C -0.293(4) 0.074(3) 0.249(4) 0.090(9) Uani 1 1 d . . .
H2A H -0.3076 -0.0556 0.1968 0.135 Uiso 1 1 calc R . .
H2B H -0.4057 0.0981 0.1916 0.135 Uiso 1 1 calc R . .
H2C H -0.2494 0.1373 0.3869 0.135 Uiso 1 1 calc R . .
C3 C 0.3729(16) 0.4162(16) 0.0951(16) 0.024(2) Uani 1 1 d . . .
C4 C 0.5120(19) 0.501(2) 0.078(2) 0.037(3) Uani 1 1 d . . .
H4 H 0.6236 0.5608 0.1852 0.044 Uiso 1 1 calc R . .
C5 C -0.2863(14) 0.0545(15) -0.2663(14) 0.019(2) Uani 1 1 d . . .
C6 C -0.4315(15) 0.0718(15) -0.4237(16) 0.021(2) Uani 1 1 d . . .
H6 H -0.4257 0.1849 -0.4146 0.025 Uiso 1 1 calc R . .
O1 O -0.0885(10) 0.0300(11) 0.1201(11) 0.0198(16) Uani 1 1 d . . .
O2 O -0.1246(12) 0.3052(12) 0.2593(13) 0.0294(19) Uani 1 1 d . . .
O3 O 0.4121(12) 0.4174(14) 0.2494(13) 0.033(2) Uani 1 1 d . . .
O4 O 0.2176(11) 0.3425(12) -0.0387(12) 0.0266(18) Uani 1 1 d . . .
O5 O -0.1648(10) 0.1989(12) -0.1356(11) 0.0205(16) Uani 1 1 d . . .
O6 O -0.2999(11) -0.0981(10) -0.2773(12) 0.0236(17) Uani 1 1 d . . .
O1W O 0.2384(12) 0.4353(13) 0.4920(11) 0.030(2) Uani 1 1 d . . .
O2W O 0.0700(12) 0.5649(12) 0.2269(13) 0.0303(19) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Gd1 0.0133(3) 0.0131(3) 0.0142(3) 0.0072(2) 0.0056(2) 0.0020(2)
C1 0.029(6) 0.024(6) 0.025(6) 0.008(5) 0.016(5) 0.006(5)
C2 0.13(2) 0.037(9) 0.16(2) 0.034(12) 0.13(2) 0.020(11)
C3 0.023(5) 0.023(5) 0.020(5) 0.009(4) 0.008(4) -0.001(5)
C4 0.022(6) 0.054(9) 0.042(7) 0.034(7) 0.010(6) 0.001(6)
C5 0.013(5) 0.023(5) 0.011(4) 0.008(4) -0.003(4) 0.002(4)
C6 0.020(5) 0.021(5) 0.023(5) 0.013(4) 0.008(4) 0.008(4)
O1 0.021(4) 0.022(4) 0.022(4) 0.011(3) 0.014(3) 0.005(3)
O2 0.033(5) 0.022(4) 0.039(5) 0.013(4) 0.026(4) 0.006(4)
O3 0.022(4) 0.052(6) 0.030(4) 0.026(4) 0.010(4) -0.002(4)
O4 0.018(4) 0.032(4) 0.025(4) 0.016(4) 0.006(3) -0.003(3)
O5 0.014(3) 0.032(4) 0.019(3) 0.014(3) 0.009(3) 0.000(3)
O6 0.021(4) 0.015(4) 0.029(4) 0.015(3) 0.003(3) -0.002(3)
O1W 0.029(4) 0.038(5) 0.016(4) 0.008(4) 0.011(3) 0.012(4)
O2W 0.033(5) 0.023(4) 0.038(5) 0.019(4) 0.016(4) 0.009(4)

_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 O1W 2.386(8) . ?
Gd1 O1 2.401(7) 2 ?
Gd1 O2W 2.422(8) . ?
Gd1 O6 2.423(8) 2 ?
Gd1 O1 2.443(8) . ?
Gd1 O3 2.457(9) . ?
Gd1 O5 2.460(7) . ?
Gd1 O4 2.506(9) . ?
Gd1 O2 2.522(8) . ?
Gd1 C3 2.870(13) . ?
Gd1 C1 2.894(14) . ?
Gd1 Gd1 3.8659(10) 2 ?
C1 O2 1.258(16) . ?
C1 O1 1.274(14) . ?
C1 C2 1.45(2) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 O4 1.247(14) . ?
C3 O3 1.264(16) . ?
C3 C4 1.48(2) . ?
C4 C4 1.30(3) 2_665 ?
C4 H4 0.9300 . ?
C5 O5 1.257(13) . ?
C5 O6 1.262(13) . ?
C5 C6 1.517(14) . ?
C6 C6 1.35(2) 2_454 ?
C6 H6 0.9300 . ?
O1 Gd1 2.401(7) 2 ?
O6 Gd1 2.423(8) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1W Gd1 O1 142.4(3) . 2 ?
O1W Gd1 O2W 75.2(3) . . ?
O1 Gd1 O2W 141.4(3) 2 . ?
O1W Gd1 O6 70.7(3) . 2 ?
O1 Gd1 O6 71.9(3) 2 2 ?
O2W Gd1 O6 142.3(3) . 2 ?
O1W Gd1 O1 92.4(3) . . ?
O1 Gd1 O1 74.1(3) 2 . ?
O2W Gd1 O1 123.4(3) . . ?
O6 Gd1 O1 74.2(3) 2 . ?
O1W Gd1 O3 76.5(3) . . ?
O1 Gd1 O3 98.4(3) 2 . ?
O2W Gd1 O3 80.0(3) . . ?
O6 Gd1 O3 76.9(3) 2 . ?
O1 Gd1 O3 151.1(3) . . ?
O1W Gd1 O5 138.7(3) . . ?
O1 Gd1 O5 73.8(3) 2 . ?
O2W Gd1 O5 76.9(3) . . ?
O6 Gd1 O5 140.6(3) 2 . ?
O1 Gd1 O5 78.4(3) . . ?
O3 Gd1 O5 127.2(3) . . ?
O1W Gd1 O4 122.9(3) . . ?
O1 Gd1 O4 75.2(3) 2 . ?
O2W Gd1 O4 73.9(3) . . ?
O6 Gd1 O4 112.2(3) 2 . ?
O1 Gd1 O4 144.6(3) . . ?
O3 Gd1 O4 51.7(3) . . ?
O5 Gd1 O4 76.4(3) . . ?
O1W Gd1 O2 68.3(3) . . ?
O1 Gd1 O2 121.2(3) 2 . ?
O2W Gd1 O2 73.0(3) . . ?
O6 Gd1 O2 107.7(3) 2 . ?
O1 Gd1 O2 51.6(3) . . ?
O3 Gd1 O2 139.9(3) . . ?
O5 Gd1 O2 74.7(3) . . ?
O4 Gd1 O2 140.0(3) . . ?
O1W Gd1 C3 100.0(3) . . ?
O1 Gd1 C3 86.7(3) 2 . ?
O2W Gd1 C3 75.2(3) . . ?
O6 Gd1 C3 95.1(3) 2 . ?
O1 Gd1 C3 160.1(3) . . ?
O3 Gd1 C3 26.0(3) . . ?
O5 Gd1 C3 101.6(3) . . ?
O4 Gd1 C3 25.7(3) . . ?
O2 Gd1 C3 148.0(3) . . ?
O1W Gd1 C1 78.8(3) . . ?
O1 Gd1 C1 98.2(3) 2 . ?
O2W Gd1 C1 98.3(3) . . ?
O6 Gd1 C1 90.5(3) 2 . ?
O1 Gd1 C1 25.9(3) . . ?
O3 Gd1 C1 154.8(3) . . ?
O5 Gd1 C1 75.8(3) . . ?
O4 Gd1 C1 152.2(3) . . ?
O2 Gd1 C1 25.7(3) . . ?
C3 Gd1 C1 173.5(3) . . ?
O1W Gd1 Gd1 121.2(2) . 2 ?
O1 Gd1 Gd1 37.44(19) 2 2 ?
O2W Gd1 Gd1 146.5(2) . 2 ?
O6 Gd1 Gd1 68.57(18) 2 2 ?
O1 Gd1 Gd1 36.69(17) . 2 ?
O3 Gd1 Gd1 130.1(2) . 2 ?
O5 Gd1 Gd1 72.5(2) . 2 ?
O4 Gd1 Gd1 110.9(2) . 2 ?
O2 Gd1 Gd1 85.9(2) . 2 ?
C3 Gd1 Gd1 124.0(2) . 2 ?
C1 Gd1 Gd1 61.3(2) . 2 ?
O2 C1 O1 117.2(12) . . ?
O2 C1 C2 122.1(12) . . ?
O1 C1 C2 120.6(13) . . ?
O2 C1 Gd1 60.4(7) . . ?
O1 C1 Gd1 56.9(6) . . ?
C2 C1 Gd1 174.2(15) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O4 C3 O3 119.0(13) . . ?
O4 C3 C4 121.8(12) . . ?
O3 C3 C4 119.2(11) . . ?
O4 C3 Gd1 60.6(7) . . ?
O3 C3 Gd1 58.4(7) . . ?
C4 C3 Gd1 177.4(9) . . ?
C4 C4 C3 123.9(17) 2_665 . ?
C4 C4 H4 118.0 2_665 . ?
C3 C4 H4 118.0 . . ?
O5 C5 O6 127.1(9) . . ?
O5 C5 C6 114.8(10) . . ?
O6 C5 C6 118.1(9) . . ?
C6 C6 C5 121.9(13) 2_454 . ?
C6 C6 H6 119.0 2_454 . ?
C5 C6 H6 119.0 . . ?
C1 O1 Gd1 148.1(8) . 2 ?
C1 O1 Gd1 97.2(8) . . ?
Gd1 O1 Gd1 105.9(3) 2 . ?
C1 O2 Gd1 93.9(7) . . ?
C3 O3 Gd1 95.6(8) . . ?
C3 O4 Gd1 93.7(8) . . ?
C5 O5 Gd1 131.2(7) . . ?
C5 O6 Gd1 138.6(7) . 2 ?

_diffrn_measured_fraction_theta_max 0.933
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         1.461
_refine_diff_density_min         -O.957
_refine_diff_density_rms         0.387

data_compound3
_database_code_depnum_ccdc_archive 'CCDC 721064'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H10 Gd O10'
_chemical_formula_weight         387.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d d'
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_Int_Tables_number      70

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

_cell_length_a                   9.6673(3)
_cell_length_b                   15.4344(3)
_cell_length_c                   27.2399(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4064.44(16)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2944
_exptl_absorpt_coefficient_mu    6.570
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_correction_T_min  0.3843
_exptl_absorpt_correction_T_max  0.5595
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6738
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         6.51
_diffrn_reflns_theta_max         27.49
_reflns_number_total             1154
_reflns_number_gt                944
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_cell_refinement       'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.0011P)²+13.8866P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1154
_refine_ls_number_parameters     86
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0238
_refine_ls_wR_factor_ref         0.0375
_refine_ls_wR_factor_gt          0.0354
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.143
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 1.1250 0.1250 0.509381(8) 0.02052(8) Uani 1 2 d S . .
C1 C 0.8151(4) 0.0902(2) 0.52909(13) 0.0207(8) Uani 1 1 d . . .
C2 C 0.6622(4) 0.0906(3) 0.53217(16) 0.0341(10) Uani 1 1 d . . .
C3 C 1.1250 0.0751(3) 0.6250 0.0173(9) Uani 1 2 d S . .
O1 O 0.8700(3) 0.01984(15) 0.51640(8) 0.0293(6) Uani 1 1 d . . .
O2 O 0.8871(3) 0.15571(14) 0.53787(9) 0.0301(6) Uani 1 1 d . . .
O3 O 1.1147(3) 0.03891(14) 0.58415(8) 0.0224(5) Uani 1 1 d . . .
O1W O 1.2753(3) 0.1238(3) 0.43637(11) 0.0319(7) Uani 1 1 d . . .
O2W O 1.1970(5) 0.0478(3) 0.34744(18) 0.1000(16) Uani 1 1 d . . .
H1WA H 1.302(6) 0.168(4) 0.428(2) 0.08(2) Uiso 1 1 d . . .
H1WB H 1.261(6) 0.098(4) 0.416(2) 0.06(2) Uiso 1 1 d . . .
H2 H 0.610(6) 0.042(4) 0.527(2) 0.077(18) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Gd1 0.03006(14) 0.01826(12) 0.01323(11) 0.000 0.000 0.00702(13)
C1 0.0179(19) 0.0263(18) 0.0181(17) -0.0003(15) 0.0018(15) 0.0027(15)
C2 0.030(3) 0.030(2) 0.043(2) -0.0039(19) 0.0028(19) 0.0003(17)
C3 0.014(2) 0.020(2) 0.018(2) 0.000 -0.001(2) 0.000
O1 0.0376(15) 0.0241(13) 0.0262(13) -0.0040(10) 0.0008(15) 0.0063(13)
O2 0.0308(16) 0.0233(12) 0.0362(14) -0.0028(11) 0.0000(15) -0.0054(13)
O3 0.0341(15) 0.0179(11) 0.0152(11) -0.0013(9) -0.0019(13) 0.0004(12)
O1W 0.0450(18) 0.0272(16) 0.0235(15) -0.0042(17) 0.0056(13) -0.0072(16)
O2W 0.096(4) 0.108(4) 0.096(3) -0.059(3) -0.005(3) -0.015(3)

_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 O1 2.344(2) 17_756 ?
Gd1 O1 2.344(2) 30_556 ?
Gd1 O3 2.434(2) 2_755 ?
Gd1 O3 2.434(2) . ?
Gd1 O1W 2.463(3) 2_755 ?
Gd1 O1W 2.463(3) . ?
Gd1 O2 2.474(3) 2_755 ?
Gd1 O2 2.474(3) . ?
C1 O2 1.250(4) . ?
C1 O1 1.257(4) . ?
C1 C2 1.481(5) . ?
C2 C2 1.282(8) 2_655 ?
C2 H2 0.92(6) . ?
C3 O3 1.249(3) . ?
C3 O3 1.249(3) 4_756 ?
C3 C3 1.540(8) 2_755 ?
O1 Gd1 2.344(2) 17_756 ?
O1W H1WA 0.76(7) . ?
O1W H1WB 0.69(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O1 145.13(11) 17_756 30_556 ?
O1 Gd1 O3 140.41(8) 17_756 2_755 ?
O1 Gd1 O3 74.39(8) 30_556 2_755 ?
O1 Gd1 O3 74.39(8) 17_756 . ?
O1 Gd1 O3 140.41(8) 30_556 . ?
O3 Gd1 O3 66.39(10) 2_755 . ?
O1 Gd1 O1W 77.14(12) 17_756 2_755 ?
O1 Gd1 O1W 74.85(12) 30_556 2_755 ?
O3 Gd1 O1W 134.09(10) 2_755 2_755 ?
O3 Gd1 O1W 130.97(11) . 2_755 ?
O1 Gd1 O1W 74.85(12) 17_756 . ?
O1 Gd1 O1W 77.14(12) 30_556 . ?
O3 Gd1 O1W 130.97(12) 2_755 . ?
O3 Gd1 O1W 134.09(10) . . ?
O1W Gd1 O1W 72.30(15) 2_755 . ?
O1 Gd1 O2 83.79(9) 17_756 2_755 ?
O1 Gd1 O2 107.23(9) 30_556 2_755 ?
O3 Gd1 O2 78.70(9) 2_755 2_755 ?
O3 Gd1 O2 70.79(9) . 2_755 ?
O1W Gd1 O2 143.45(9) 2_755 2_755 ?
O1W Gd1 O2 72.75(10) . 2_755 ?
O1 Gd1 O2 107.23(9) 17_756 . ?
O1 Gd1 O2 83.79(9) 30_556 . ?
O3 Gd1 O2 70.79(9) 2_755 . ?
O3 Gd1 O2 78.70(9) . . ?
O1W Gd1 O2 72.75(10) 2_755 . ?
O1W Gd1 O2 143.45(9) . . ?
O2 Gd1 O2 143.43(12) 2_755 . ?
O2 C1 O1 121.1(3) . . ?
O2 C1 C2 122.8(3) . . ?
O1 C1 C2 116.1(3) . . ?
C2 C2 C1 124.3(6) 2_655 . ?
C2 C2 H2 112(4) 2_655 . ?
C1 C2 H2 123(4) . . ?
O3 C3 O3 126.9(4) . 4_756 ?
O3 C3 C3 116.6(2) . 2_755 ?
O3 C3 C3 116.6(2) 4_756 2_755 ?
C1 O1 Gd1 156.2(3) . 17_756 ?
C1 O2 Gd1 107.6(2) . . ?
C3 O3 Gd1 119.9(2) . . ?
Gd1 O1W H1WA 116(5) . . ?
Gd1 O1W H1WB 121(5) . . ?
H1WA O1W H1WB 109(6) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.111


