data_global
_journal_name_full               'Dalton Trans.'
#TrackingRef '- compound1.cif'
_journal_coden_Cambridge         0222
_publ_contact_author_name        'Josef Hamacek'
_publ_contact_author_address     
;
Department of Inorganic, Analytical
and Applied Chemistry
University of Geneva
30, quai E. Ansermet
CH - 1211 Geneva 4
Switzerland
;

_publ_contact_author_email       Josef.Hamacek@unige.ch
_publ_contact_author_phone       '41 22 379 6413'
loop_
_publ_author_name
_publ_author_address
S.Zebret
; Department of Inorganic, Analytical
and Applied Chemistry
University of Geneva
30, quai E. Ansermet
CH - 1211 Geneva 4
Switzerland
;
E.Torres
;Dipartimento di Chimica IFM and Molecular Imaging Center
University of Torino
Via P. Giuria 7
10125, Torino, Italy
;
E.Terreno
;Dipartimento di Chimica IFM and Molecular Imaging Center
University of Torino
Via P. Giuria 7
10125, Torino, Italy
;
L.Guenee
; Department of Inorganic, Analytical
and Applied Chemistry
University of Geneva
30, quai E. Ansermet
CH - 1211 Geneva 4
Switzerland
;
C.Senatore
;Dipartimento di Chimica IFM and Molecular Imaging Center
Department of Condensed Matter Physics
University of Geneva
Rue de l'Ecole-de-Medecine 20
1211 Geneva 4
Switzerland
;
J.Hamacek
; Department of Inorganic, Analytical
and Applied Chemistry
University of Geneva
30, quai E. Ansermet
CH - 1211 Geneva 4
Switzerland
;

_publ_section_title              
; Structure, Stability and Relaxivity of
Trinuclear Triangular Complexes
;

data_1
_database_code_depnum_ccdc_archive 'CCDC 799378'
#TrackingRef '- compound1.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H30 Gd3 N9 O24,3.5(C2H6OS),12(H2O)'
_chemical_formula_sum            'C49 H48 Gd3 N9 O39.5 S3.5'
_chemical_formula_weight         1978.9

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'
S S 0.1246 0.1234 '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           cubic
_symmetry_space_group_name_H-M   'P a -3'
_symmetry_space_group_name_Hall  '-P 2AC 2AB 3'

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

_cell_length_a                   24.4761(11)
_cell_length_b                   24.4761(11)
_cell_length_c                   24.4761(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     14663.1(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    7995
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      25.95

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.79
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7752
_exptl_absorpt_coefficient_mu    2.89
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4529
_exptl_absorpt_correction_T_max  0.5387
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_detector_area_resol_mean 6
_diffrn_standards_decay_%        0
_diffrn_reflns_number            112918
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         26.03
_reflns_number_total             4816
_reflns_number_gt                3841
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'EXPOSE (Stoe & Cie, 1999)'
_computing_cell_refinement       'CELL (Stoe & Cie, 1999)'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'diamond '
_computing_publication_material  Shelxl_ACTA

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

hydrogen treatment:
Hydrogen atoms of water molecules O1w O2w O4w O7 and O8 were observed
and refined with restrains on bond lengths and bond angles.
Hydrogen atoms of the disordered water molecule and of the two disordered DMSO
solvant molecules were not observed nor calculated.
All other hydrogen atoms were calculated and refined with restrains on bond
lengths and bond angles.

disorder :
The water molecule O3W/O3Wb is disordered over two sites and occupancy
parameters refined to 0.6 and 0.4 resp.
One DMSO molecule is disordered over two sites with population parameters
refined to 0.6 and 0.4 respectively.
The other DMSO molecule is located around a -3 symmetry axes
and refined with fixed population parameter of 1/6.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0966P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4816
_refine_ls_number_parameters     340
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1314
_refine_ls_wR_factor_gt          0.1261
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.111
_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 0.160192(10) 0.365478(10) 0.203140(11) 0.02369(13) Uani 1 1 d . . .
C1 C 0.1974(2) 0.4816(2) 0.2583(2) 0.0302(12) Uani 1 1 d . . .
C2 C 0.2525(2) 0.4521(2) 0.2571(2) 0.0302(12) Uani 1 1 d . . .
C3 C 0.2981(3) 0.4700(3) 0.2848(3) 0.0436(16) Uani 1 1 d . . .
H3 H 0.2973 0.5038 0.3038 0.052 Uiso 1 1 calc R . .
C4 C 0.3448(3) 0.4388(3) 0.2848(3) 0.0480(17) Uani 1 1 d . . .
H4 H 0.3764 0.4503 0.3042 0.058 Uiso 1 1 calc R . .
C5 C 0.3446(2) 0.3889(3) 0.2550(3) 0.0380(14) Uani 1 1 d . . .
H5 H 0.3761 0.3661 0.2540 0.046 Uiso 1 1 calc R . .
C6 C 0.2977(2) 0.3745(2) 0.2278(2) 0.0268(11) Uani 1 1 d . . .
C7 C 0.2942(2) 0.3209(2) 0.1971(2) 0.0253(11) Uani 1 1 d . . .
C8 C 0.2387(2) 0.2659(2) 0.1410(2) 0.0236(10) Uani 1 1 d . . .
C9 C 0.1856(2) 0.2631(2) 0.1104(2) 0.0255(11) Uani 1 1 d . . .
C10 C 0.1751(3) 0.2225(3) 0.0727(2) 0.0383(14) Uani 1 1 d . . .
H10 H 0.2005 0.1937 0.0669 0.046 Uiso 1 1 calc R . .
C11 C 0.1258(3) 0.2250(4) 0.0432(3) 0.0516(19) Uani 1 1 d . . .
H11 H 0.1175 0.1982 0.0163 0.062 Uiso 1 1 calc R . .
C12 C 0.0894(3) 0.2672(3) 0.0541(3) 0.0444(16) Uani 1 1 d . . .
H12 H 0.0560 0.2698 0.0345 0.053 Uiso 1 1 calc R . .
C13 C 0.1023(2) 0.3052(3) 0.0936(2) 0.0342(13) Uani 1 1 d . . .
C14 C 0.0648(2) 0.3521(3) 0.1114(3) 0.0422(16) Uani 1 1 d . . .
N1 N 0.25190(18) 0.40525(18) 0.22880(18) 0.0249(9) Uani 1 1 d . . .
N2 N 0.24409(17) 0.31022(18) 0.17501(18) 0.0238(9) Uani 1 1 d . . .
N3 N 0.14935(19) 0.3030(2) 0.12123(18) 0.0275(10) Uani 1 1 d . . .
O1 O 0.15795(16) 0.45717(15) 0.23618(18) 0.0345(9) Uani 1 1 d . . .
O2 O 0.19526(17) 0.52769(16) 0.28134(18) 0.0352(9) Uani 1 1 d . . .
O3 O 0.07984(18) 0.3784(2) 0.1519(2) 0.0448(11) Uani 1 1 d . . .
O4 O 0.02163(19) 0.3608(3) 0.0849(2) 0.0606(15) Uani 1 1 d . . .
O5 O 0.33644(15) 0.29306(16) 0.19497(17) 0.0291(8) Uani 1 1 d . . .
O6 O 0.27289(15) 0.22832(15) 0.13259(14) 0.0256(8) Uani 1 1 d . . .
O7 O 0.08647(17) 0.37247(18) 0.2699(2) 0.0402(10) Uani 1 1 d D . .
H7A H 0.068(2) 0.3441(16) 0.282(3) 0.048 Uiso 1 1 d D . .
H7B H 0.069(2) 0.4046(14) 0.270(3) 0.048 Uiso 1 1 d D . .
O8 O 0.1880(2) 0.4199(2) 0.12429(19) 0.0459(11) Uani 1 1 d D . .
H8A H 0.172(2) 0.442(3) 0.099(2) 0.055 Uiso 1 1 d D . .
H8B H 0.2237(12) 0.417(3) 0.114(3) 0.055 Uiso 1 1 d D . .
O1W O 0.2830(2) 0.4128(2) 0.0643(3) 0.0614(14) Uiso 1 1 d D . .
H1W H 0.291(3) 0.393(3) 0.0338(19) 0.074 Uiso 1 1 d D . .
H2W H 0.305(3) 0.404(3) 0.092(2) 0.074 Uiso 1 1 d D . .
O2W O 0.0266(3) 0.4645(3) 0.2679(3) 0.0686(15) Uiso 1 1 d D . .
H3W H 0.015(3) 0.458(4) 0.2347(14) 0.082 Uiso 1 1 d D . .
H4W H 0.015(4) 0.465(4) 0.3012(14) 0.082 Uiso 1 1 d D . .
O3W O 0.4623(5) 0.3421(5) 0.4984(5) 0.072(2) Uiso 0.577(10) 1 d P . .
O3WB O 0.4304(7) 0.3201(7) 0.4783(6) 0.072(2) Uiso 0.423(10) 1 d P . .
O4W O 0.1412(3) 0.4053(3) 0.0217(3) 0.0780(18) Uiso 1 1 d D . .
H7W H 0.1773(13) 0.413(4) 0.026(4) 0.094 Uiso 1 1 d D . .
H8W H 0.127(3) 0.431(3) -0.002(3) 0.094 Uiso 1 1 d D . .
S2S S 0.0411(7) 0.5271(8) -0.0114(5) 0.053(4) Uani 0.17 1 d P A -1
O2S O 0.0355(14) 0.5500(12) 0.0436(12) 0.053(8) Uani 0.17 1 d P A -1
C3S C 0.078(2) 0.465(2) -0.004(2) 0.054(11) Uiso 0.17 1 d P A -1
C4S C -0.015(3) 0.488(3) -0.037(2) 0.065(14) Uiso 0.17 1 d P A -1
S1A S 0.1365(3) 0.4158(3) 0.4478(3) 0.1177(17) Uiso 0.577(6) 1 d PD B 1
O1A O 0.1455(8) 0.4473(8) 0.3883(7) 0.121(5) Uiso 0.577(6) 1 d PD B 1
C1A C 0.0721(6) 0.3892(7) 0.4440(7) 0.077(4) Uiso 0.577(6) 1 d PD B 1
C2A C 0.1113(13) 0.4740(10) 0.4877(12) 0.152(9) Uiso 0.577(6) 1 d PD B 1
S1B S 0.1006(4) 0.4369(4) 0.4449(4) 0.1177(17) Uiso 0.423(6) 1 d PD B 2
O1B O 0.1253(11) 0.4536(11) 0.3870(8) 0.121(5) Uiso 0.423(6) 1 d PD B 2
C1B C 0.1180(10) 0.3648(7) 0.4387(10) 0.077(4) Uiso 0.423(6) 1 d PD B 2
C2B C 0.1500(15) 0.4497(17) 0.4961(12) 0.152(9) Uiso 0.423(6) 1 d PD B 2

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 0.02069(17) 0.02112(17) 0.02926(18) 0.00333(10) 0.00042(10) 0.00188(9)
C1 0.037(3) 0.021(3) 0.034(3) 0.002(2) 0.005(2) 0.000(2)
C2 0.034(3) 0.024(3) 0.033(3) 0.004(2) 0.000(2) -0.001(2)
C3 0.044(4) 0.031(3) 0.056(4) -0.011(3) -0.003(3) -0.004(3)
C4 0.038(4) 0.044(4) 0.062(4) -0.023(3) -0.017(3) -0.002(3)
C5 0.027(3) 0.034(3) 0.053(4) -0.009(3) -0.011(3) 0.004(2)
C6 0.026(3) 0.025(3) 0.030(3) -0.004(2) -0.002(2) -0.001(2)
C7 0.027(3) 0.025(3) 0.024(3) 0.002(2) -0.002(2) 0.002(2)
C8 0.021(3) 0.028(3) 0.021(2) 0.005(2) 0.0014(19) -0.002(2)
C9 0.022(3) 0.036(3) 0.018(2) 0.000(2) 0.000(2) -0.006(2)
C10 0.036(3) 0.048(4) 0.031(3) -0.010(3) -0.002(3) -0.004(3)
C11 0.047(4) 0.072(5) 0.035(4) -0.014(3) -0.013(3) -0.012(4)
C12 0.027(3) 0.070(5) 0.036(3) -0.003(3) -0.008(3) -0.008(3)
C13 0.020(3) 0.049(4) 0.034(3) 0.008(3) -0.006(2) -0.006(2)
C14 0.021(3) 0.052(4) 0.053(4) 0.022(3) 0.000(3) 0.001(3)
N1 0.026(2) 0.023(2) 0.026(2) 0.0019(18) -0.0016(18) 0.0001(17)
N2 0.019(2) 0.026(2) 0.027(2) -0.0012(18) -0.0034(17) -0.0014(17)
N3 0.023(2) 0.037(3) 0.022(2) 0.0078(19) -0.0003(18) -0.0028(19)
O1 0.033(2) 0.0218(19) 0.048(3) -0.0012(17) 0.0000(19) 0.0041(16)
O2 0.039(2) 0.024(2) 0.042(2) -0.0030(18) 0.0024(18) -0.0005(17)
O3 0.032(2) 0.046(3) 0.057(3) 0.002(2) -0.011(2) 0.012(2)
O4 0.024(2) 0.087(4) 0.070(4) 0.034(3) -0.015(2) 0.006(2)
O5 0.0203(19) 0.028(2) 0.039(2) -0.0031(16) -0.0055(16) 0.0056(15)
O6 0.0256(19) 0.0248(19) 0.0263(19) -0.0021(15) -0.0004(15) 0.0034(15)
O7 0.030(2) 0.033(2) 0.058(3) 0.002(2) 0.013(2) 0.0015(17)
O8 0.053(3) 0.044(3) 0.040(3) 0.019(2) -0.009(2) -0.008(2)
S2S 0.068(12) 0.046(7) 0.046(7) -0.011(7) -0.007(6) -0.015(8)
O2S 0.08(2) 0.039(15) 0.039(15) -0.012(12) 0.010(15) -0.019(16)

_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 O3 2.354(4) . ?
Gd1 O1 2.386(4) . ?
Gd1 O7 2.440(4) . ?
Gd1 O8 2.442(4) . ?
Gd1 O6 2.444(4) 5 ?
Gd1 O5 2.465(4) 5 ?
Gd1 N1 2.526(4) . ?
Gd1 N3 2.536(5) . ?
Gd1 N2 2.553(4) . ?
C1 O1 1.259(7) . ?
C1 O2 1.262(7) . ?
C1 C2 1.530(8) . ?
C2 N1 1.339(7) . ?
C2 C3 1.377(9) . ?
C3 C4 1.376(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.422(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(8) . ?
C5 H5 0.9500 . ?
C6 N1 1.349(7) . ?
C6 C7 1.517(7) . ?
C7 O5 1.239(7) . ?
C7 N2 1.365(7) . ?
C8 O6 1.260(6) . ?
C8 N2 1.374(7) . ?
C8 C9 1.502(7) . ?
C9 N3 1.344(7) . ?
C9 C10 1.381(8) . ?
C10 C11 1.409(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(9) . ?
C12 H12 0.9500 . ?
C13 N3 1.337(7) . ?
C13 C14 1.531(10) . ?
C14 O3 1.238(9) . ?
C14 O4 1.259(8) . ?
O5 Gd1 2.464(4) 6 ?
O6 Gd1 2.444(4) 6 ?
O7 H7A 0.88(2) . ?
O7 H7B 0.89(2) . ?
O8 H8A 0.900(15) . ?
O8 H8B 0.91(2) . ?
O1W H1W 0.91(2) . ?
O1W H2W 0.89(2) . ?
O2W H3W 0.87(2) . ?
O2W H4W 0.86(2) . ?
O3W O3WB 1.068(16) . ?
O4W H7W 0.91(2) . ?
O4W H8W 0.92(2) . ?
S2S O2S 1.47(3) . ?
S2S C3S 1.77(6) . ?
S2S C4S 1.79(6) . ?
S1A O1A 1.664(14) . ?
S1A C1A 1.706(14) . ?
S1A C2A 1.832(17) . ?
S1B O1B 1.592(16) . ?
S1B C2B 1.771(18) . ?
S1B C1B 1.822(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Gd1 O1 92.00(16) . . ?
O3 Gd1 O7 74.32(17) . . ?
O1 Gd1 O7 71.95(14) . . ?
O3 Gd1 O8 74.83(17) . . ?
O1 Gd1 O8 76.19(16) . . ?
O7 Gd1 O8 134.20(17) . . ?
O3 Gd1 O6 91.62(15) . 5 ?
O1 Gd1 O6 141.30(14) . 5 ?
O7 Gd1 O6 72.05(13) . 5 ?
O8 Gd1 O6 141.46(15) . 5 ?
O3 Gd1 O5 143.45(16) . 5 ?
O1 Gd1 O5 88.66(14) . 5 ?
O7 Gd1 O5 71.19(15) . 5 ?
O8 Gd1 O5 140.08(15) . 5 ?
O6 Gd1 O5 66.60(12) 5 5 ?
O3 Gd1 N1 145.39(16) . . ?
O1 Gd1 N1 64.77(14) . . ?
O7 Gd1 N1 117.62(16) . . ?
O8 Gd1 N1 74.85(16) . . ?
O6 Gd1 N1 122.70(13) 5 . ?
O5 Gd1 N1 65.30(13) 5 . ?
O3 Gd1 N3 64.68(16) . . ?
O1 Gd1 N3 146.41(14) . . ?
O7 Gd1 N3 119.62(15) . . ?
O8 Gd1 N3 74.54(16) . . ?
O6 Gd1 N3 67.10(13) 5 . ?
O5 Gd1 N3 124.62(14) 5 . ?
N1 Gd1 N3 121.47(15) . . ?
O3 Gd1 N2 126.82(16) . . ?
O1 Gd1 N2 127.45(14) . . ?
O7 Gd1 N2 144.33(15) . . ?
O8 Gd1 N2 81.46(16) . . ?
O6 Gd1 N2 78.41(13) 5 . ?
O5 Gd1 N2 79.07(14) 5 . ?
N1 Gd1 N2 63.67(14) . . ?
N3 Gd1 N2 63.34(15) . . ?
O1 C1 O2 125.8(5) . . ?
O1 C1 C2 116.3(5) . . ?
O2 C1 C2 117.9(5) . . ?
N1 C2 C3 122.4(5) . . ?
N1 C2 C1 113.9(5) . . ?
C3 C2 C1 123.6(5) . . ?
C4 C3 C2 119.7(6) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 118.3(6) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C6 C5 C4 118.0(6) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
N1 C6 C5 123.0(5) . . ?
N1 C6 C7 116.4(5) . . ?
C5 C6 C7 120.6(5) . . ?
O5 C7 N2 129.0(5) . . ?
O5 C7 C6 116.7(5) . . ?
N2 C7 C6 114.3(4) . . ?
O6 C8 N2 127.7(5) . . ?
O6 C8 C9 117.4(5) . . ?
N2 C8 C9 114.8(5) . . ?
N3 C9 C10 122.1(5) . . ?
N3 C9 C8 116.2(5) . . ?
C10 C9 C8 121.7(5) . . ?
C9 C10 C11 118.1(6) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 H10 121.0 . . ?
C12 C11 C10 118.9(6) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C13 C12 C11 119.3(6) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
N3 C13 C12 121.6(6) . . ?
N3 C13 C14 113.8(6) . . ?
C12 C13 C14 124.6(6) . . ?
O3 C14 O4 124.9(7) . . ?
O3 C14 C13 116.1(5) . . ?
O4 C14 C13 118.9(7) . . ?
C2 N1 C6 118.5(5) . . ?
C2 N1 Gd1 117.9(4) . . ?
C6 N1 Gd1 121.3(3) . . ?
C7 N2 C8 118.4(5) . . ?
C7 N2 Gd1 121.0(3) . . ?
C8 N2 Gd1 120.3(3) . . ?
C13 N3 C9 119.9(5) . . ?
C13 N3 Gd1 117.7(4) . . ?
C9 N3 Gd1 121.6(3) . . ?
C1 O1 Gd1 125.1(3) . . ?
C14 O3 Gd1 127.2(4) . . ?
C7 O5 Gd1 138.2(4) . 6 ?
C8 O6 Gd1 139.0(3) . 6 ?
Gd1 O7 H7A 124(4) . . ?
Gd1 O7 H7B 114(4) . . ?
H7A O7 H7B 116(5) . . ?
Gd1 O8 H8A 138(4) . . ?
Gd1 O8 H8B 116(4) . . ?
H8A O8 H8B 106(4) . . ?
H1W O1W H2W 111(5) . . ?
H3W O2W H4W 141(7) . . ?
H7W O4W H8W 107(4) . . ?
O2S S2S C3S 106(2) . . ?
O2S S2S C4S 117(2) . . ?
C3S S2S C4S 89(3) . . ?
S2S C3S H8W 156(5) . . ?
O1A S1A C1A 104.6(10) . . ?
O1A S1A C2A 98.7(12) . . ?
C1A S1A C2A 90.9(12) . . ?
O1B S1B C2B 109.0(16) . . ?
O1B S1B C1B 94.9(12) . . ?
C2B S1B C1B 94.0(15) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7A O2 0.88(2) 1.90(2) 2.788(6) 177(7) 22_556
O7 H7B O2W 0.89(2) 1.80(2) 2.688(8) 173(7) .
O8 H8A O4W 0.900(15) 2.23(7) 2.784(9) 119(6) .
O8 H8B O1W 0.91(2) 1.89(4) 2.756(8) 157(7) .
O1W H1W O2 0.91(2) 2.17(8) 2.792(7) 124(7) 23_565
O1W H1W O1 0.91(2) 2.62(6) 3.345(7) 138(7) 23_565
O1W H2W S1A 0.89(2) 3.11(7) 3.796(9) 135(7) 6
O2W H3W O3WB 0.87(2) 1.76(4) 2.594(17) 161(9) 19_556
O2W H3W O3W 0.87(2) 1.93(3) 2.780(13) 166(9) 19_556
O2W H4W S1A 0.86(2) 2.90(6) 3.606(10) 140(7) 22_556
O4W H7W O8 0.91(2) 2.43(10) 2.784(9) 103(7) .
O4W H7W O1 0.91(2) 2.80(10) 3.209(8) 108(8) 23_565
O4W H8W O3W 0.92(2) 2.08(7) 2.800(14) 135(7) 10_564
O4W H8W O2S 0.92(2) 2.16(6) 2.91(3) 139(7) 12_455

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.03
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         3.202
_refine_diff_density_min         -1.372
_refine_diff_density_rms         0.149