# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_gdmn
_database_code_depnum_ccdc_archive 'CCDC 900845'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H48 Gd2 Mn3 O42'
_chemical_formula_weight         1487.94

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'
Mn Mn 0.3368 0.7283 '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   Fd-3c

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

_cell_length_a                   26.1065(9)
_cell_length_b                   26.1065(9)
_cell_length_c                   26.1065(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     17792.9(11)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5152
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      27.47

_exptl_crystal_description       cubic
_exptl_crystal_colour            coloeless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11696
_exptl_absorpt_coefficient_mu    3.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7457
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'

_diffrn_ambient_temperature      150(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  
'Rigaku R-AXIS SPIDER Image Plate diffrac= tometer'
_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            6973
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.82
_diffrn_reflns_theta_max         24.99
_reflns_number_total             644
_reflns_number_gt                513
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PROCESS-AUTO (Rigaku Corporation, 1998)'

_computing_cell_refinement       'PROCESS-AUTO (Rigaku Corporation, 1998)'

_computing_data_reduction        'PROCESS-AUTO (Rigaku Corporation, 1998)'

_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 F^2^ against ALL reflections. The weighted R-factor wR and =

goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is=

not relevant to the choice of reflections for refinement. R-factors based=

on F^2^ are statistically about twice as large as those based on F, and R-=

factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w==1/[\s^2^(Fo^2^)+(0.0001P)^2^+2200.0000P] where P==(Fo^2^+2Fc^2^)/=3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         644
_refine_ls_number_parameters     57
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0852
_refine_ls_wR_factor_ref         0.1454
_refine_ls_wR_factor_gt          0.1436
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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 1.0000 1.0000 0.2500 0.0669(6) Uani 1 6 d S . .
Mn1 Mn 1.0000 0.7500 0.2500 0.0562(11) Uani 1 6 d S . .
Mn2 Mn 0.8750 0.8750 0.3750 0.090(3) Uani 1 12 d S . .
C1 C 1.0092(5) 0.8745(6) 0.2527(6) 0.072(4) Uani 1 1 d . . .
C2 C 1.0036(7) 0.8815(6) 0.1938(6) 0.084(5) Uani 1 1 d . . .
H2A H 1.0337 0.8668 0.1761 0.101 Uiso 1 1 calc R . .
H2B H 0.9725 0.8636 0.1815 0.101 Uiso 1 1 calc R . .
O1 O 1.0090(4) 0.9139(4) 0.2797(4) 0.078(3) Uani 1 1 d . . .
O2 O 1.0136(4) 0.8297(4) 0.2712(4) 0.075(3) Uani 1 1 d . . .
O3 O 1.0000 0.9336(3) 0.1836(3) 0.074(4) Uani 1 2 d S . .
O1W O 0.9579(6) 0.8750 0.3750 0.125(7) Uani 1 2 d S . .
H1W H 0.9769 0.8850 0.3505 0.150 Uiso 1 1 d R . .
O2W O 1.0769(10) 0.8750 0.3750 0.272(18) Uani 1 2 d S . .
H2W H 1.0579 0.8849 0.3505 0.326 Uiso 1 1 d R . .

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 0.0669(6) 0.0669(6) 0.0669(6) -0.0239(6) -0.0239(6) 0.0239(6)
Mn1 0.0562(11) 0.0562(11) 0.0562(11) -0.0116(12) 0.0116(12) 0.0116(12)
Mn2 0.090(3) 0.090(3) 0.090(3) 0.000 0.000 0.000
C1 0.044(8) 0.077(9) 0.095(12) -0.025(9) -0.002(8) 0.019(7)
C2 0.106(13) 0.063(10) 0.083(11) -0.017(8) -0.018(10) 0.021(10)
O1 0.098(9) 0.061(6) 0.075(7) -0.022(5) -0.023(6) 0.019(6)
O2 0.077(7) 0.056(6) 0.091(8) -0.007(5) 0.003(5) 0.008(5)
O3 0.089(11) 0.067(6) 0.067(6) -0.023(7) -0.020(6) 0.020(6)
O1W 0.080(12) 0.20(2) 0.088(14) 0.015(14) 0.000 0.000
O2W 0.20(3) 0.44(6) 0.18(3) -0.09(3) 0.000 0.000

_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 2.390(10) 70_573 ?
Gd1 O1 2.390(10) 59_465 ?
Gd1 O1 2.390(10) . ?
Gd1 O1 2.390(10) 86_665 ?
Gd1 O1 2.390(10) 80_546 ?
Gd1 O1 2.390(10) 18_754 ?
Gd1 O3 2.452(13) 80_546 ?
Gd1 O3 2.452(13) . ?
Gd1 O3 2.452(13) 59_465 ?
Mn1 O2 2.182(10) 121_765 ?
Mn1 O2 2.182(10) . ?
Mn1 O2 2.182(10) 127_656 ?
Mn1 O2 2.182(10) 7_664 ?
Mn1 O2 2.182(10) 130_664 ?
Mn1 O2 2.182(10) 10_656 ?
Mn2 O1W 2.165(16) 10_656 ?
Mn2 O1W 2.165(16) . ?
Mn2 O1W 2.165(16) 33_554 ?
Mn2 O1W 2.165(16) 53_554 ?
Mn2 O1W 2.165(16) 30_565 ?
Mn2 O1W 2.165(16) 50_664 ?
C1 O1 1.246(15) . ?
C1 O2 1.269(16) . ?
C1 C2 1.56(2) . ?
C2 O3 1.390(16) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O3 C2 1.390(16) 18_754 ?
O1W H1W 0.8500 . ?
O2W H2W 0.8501 . ?

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 128.3(4) 70_573 59_465 ?
O1 Gd1 O1 145.2(5) 70_573 . ?
O1 Gd1 O1 79.6(4) 59_465 . ?
O1 Gd1 O1 79.6(4) 70_573 86_665 ?
O1 Gd1 O1 145.2(5) 59_465 86_665 ?
O1 Gd1 O1 85.4(6) . 86_665 ?
O1 Gd1 O1 85.4(6) 70_573 80_546 ?
O1 Gd1 O1 79.6(4) 59_465 80_546 ?
O1 Gd1 O1 79.6(4) . 80_546 ?
O1 Gd1 O1 128.3(4) 86_665 80_546 ?
O1 Gd1 O1 79.6(4) 70_573 18_754 ?
O1 Gd1 O1 85.4(6) 59_465 18_754 ?
O1 Gd1 O1 128.3(4) . 18_754 ?
O1 Gd1 O1 79.6(4) 86_665 18_754 ?
O1 Gd1 O1 145.2(5) 80_546 18_754 ?
O1 Gd1 O3 72.6(2) 70_573 80_546 ?
O1 Gd1 O3 137.3(3) 59_465 80_546 ?
O1 Gd1 O3 72.6(2) . 80_546 ?
O1 Gd1 O3 64.1(2) 86_665 80_546 ?
O1 Gd1 O3 64.1(2) 80_546 80_546 ?
O1 Gd1 O3 137.3(3) 18_754 80_546 ?
O1 Gd1 O3 137.3(3) 70_573 . ?
O1 Gd1 O3 72.6(2) 59_465 . ?
O1 Gd1 O3 64.1(2) . . ?
O1 Gd1 O3 72.6(2) 86_665 . ?
O1 Gd1 O3 137.3(3) 80_546 . ?
O1 Gd1 O3 64.1(2) 18_754 . ?
O3 Gd1 O3 120.000(1) 80_546 . ?
O1 Gd1 O3 64.2(2) 70_573 59_465 ?
O1 Gd1 O3 64.2(2) 59_465 59_465 ?
O1 Gd1 O3 137.3(3) . 59_465 ?
O1 Gd1 O3 137.3(3) 86_665 59_465 ?
O1 Gd1 O3 72.6(2) 80_546 59_465 ?
O1 Gd1 O3 72.6(2) 18_754 59_465 ?
O3 Gd1 O3 120.0 80_546 59_465 ?
O3 Gd1 O3 120.000(1) . 59_465 ?
O2 Mn1 O2 180.0(5) 121_765 . ?
O2 Mn1 O2 87.4(4) 121_765 127_656 ?
O2 Mn1 O2 92.6(4) . 127_656 ?
O2 Mn1 O2 92.6(4) 121_765 7_664 ?
O2 Mn1 O2 87.4(4) . 7_664 ?
O2 Mn1 O2 180.0(6) 127_656 7_664 ?
O2 Mn1 O2 87.4(4) 121_765 130_664 ?
O2 Mn1 O2 92.6(4) . 130_664 ?
O2 Mn1 O2 87.4(4) 127_656 130_664 ?
O2 Mn1 O2 92.6(4) 7_664 130_664 ?
O2 Mn1 O2 92.6(4) 121_765 10_656 ?
O2 Mn1 O2 87.4(4) . 10_656 ?
O2 Mn1 O2 92.6(4) 127_656 10_656 ?
O2 Mn1 O2 87.4(4) 7_664 10_656 ?
O2 Mn1 O2 180.000(1) 130_664 10_656 ?
O1W Mn2 O1W 90.000(1) 10_656 . ?
O1W Mn2 O1W 180.000(5) 10_656 33_554 ?
O1W Mn2 O1W 90.000(2) . 33_554 ?
O1W Mn2 O1W 90.0 10_656 53_554 ?
O1W Mn2 O1W 90.000(2) . 53_554 ?
O1W Mn2 O1W 90.000(1) 33_554 53_554 ?
O1W Mn2 O1W 90.000(1) 10_656 30_565 ?
O1W Mn2 O1W 90.000(2) . 30_565 ?
O1W Mn2 O1W 90.000(1) 33_554 30_565 ?
O1W Mn2 O1W 180.000(5) 53_554 30_565 ?
O1W Mn2 O1W 90.000(4) 10_656 50_664 ?
O1W Mn2 O1W 180.0 . 50_664 ?
O1W Mn2 O1W 90.000(4) 33_554 50_664 ?
O1W Mn2 O1W 90.000(3) 53_554 50_664 ?
O1W Mn2 O1W 90.000(4) 30_565 50_664 ?
O1 C1 O2 123.2(16) . . ?
O1 C1 C2 117.4(15) . . ?
O2 C1 C2 119.4(13) . . ?
O3 C2 C1 108.2(11) . . ?
O3 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
O3 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C1 O1 Gd1 126.5(11) . . ?
C1 O2 Mn1 140.1(10) . . ?
C2 O3 C2 112.4(15) . 18_754 ?
C2 O3 Gd1 123.8(7) . . ?
C2 O3 Gd1 123.8(7) 18_754 . ?
Mn2 O1W H1W 125.7 . . ?

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
O1W H1W O1 0.85 2.16 2.999(14) 167.1 .
O2W H2W O1 0.85 2.37 3.220(17) 176.8 .

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.370
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.152

#_eof
#End of Crystallographic Information File