 
data_z 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             Gd3S3BO3 
_chemical_melting_point           ? 
_chemical_formula_moiety          Gd3S3BO3 
_chemical_formula_sum 
 'B Gd3 O3 S3' 
_chemical_formula_weight          626.74 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'B'  'B'   0.0013   0.0007 
 '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            triclinic 
_symmetry_space_group_name_H-M    P-1       
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    3.9725(5) 
_cell_length_b                    7.5945(8) 
_cell_length_c                    11.1824(14) 
_cell_angle_alpha                 91.402(7) 
_cell_angle_beta                  91.093(7) 
_cell_angle_gamma                 90.206(7) 
_cell_volume                      337.20(7) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293 
_cell_measurement_reflns_used     1654 
_cell_measurement_theta_min       4.48 
_cell_measurement_theta_max       27.36 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             'pale yellow' 
_exptl_crystal_size_max           0.02 
_exptl_crystal_size_mid           0.02 
_exptl_crystal_size_min           0.02 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     6.173 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              538 
_exptl_absorpt_coefficient_mu     30.012 
_exptl_absorpt_correction_type    'MULTI-SCAN'  
_exptl_absorpt_correction_T_min   0.5851 
_exptl_absorpt_correction_T_max   0.5851 
_exptl_absorpt_process_details    'sadabs; Bruker, 2000'    
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293 
_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   'Bruker APEX II CCD'  
_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             3819 
_diffrn_reflns_av_R_equivalents   0.0467 
_diffrn_reflns_av_sigmaI/netI     0.0530 
_diffrn_reflns_limit_h_min        -4 
_diffrn_reflns_limit_h_max        4 
_diffrn_reflns_limit_k_min        -9 
_diffrn_reflns_limit_k_max        9 
_diffrn_reflns_limit_l_min        -13 
_diffrn_reflns_limit_l_max        13 
_diffrn_reflns_theta_min          1.82 
_diffrn_reflns_theta_max          25.50 
_reflns_number_total              1215 
_reflns_number_gt                 994 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'SMART (Bruker, 2000)'        
_computing_cell_refinement        'SMART'                       
_computing_data_reduction         'SAINT (Bruker, 2000)'        
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'  
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'  
_computing_molecular_graphics     'SHELXTL'                     
_computing_publication_material   '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)+(0.0515P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    ? 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          1215 
_refine_ls_number_parameters      91 
_refine_ls_number_restraints      12 
_refine_ls_R_factor_all           0.0523 
_refine_ls_R_factor_gt            0.0379 
_refine_ls_wR_factor_ref          0.0897 
_refine_ls_wR_factor_gt           0.0840 
_refine_ls_goodness_of_fit_ref    1.040 
_refine_ls_restrained_S_all       1.035 
_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 0.23789(18) 0.86046(9) 0.35253(6) 0.0077(2) Uani 1 1 d . . . 
Gd2 Gd 0.27165(18) 0.76244(9) -0.00631(6) 0.0082(2) Uani 1 1 d . . . 
Gd3 Gd 0.26885(18) 0.37000(9) 0.32336(6) 0.0082(2) Uani 1 1 d . . . 
B1 B 0.884(4) 0.562(2) 0.1489(15) 0.012(4) Uani 1 1 d U . . 
S1 S -0.2612(9) 0.6255(5) 0.4181(3) 0.0094(8) Uani 1 1 d . . . 
S2 S 0.2492(9) 1.0587(5) 0.1400(3) 0.0094(8) Uani 1 1 d . . . 
S3 S 0.2469(9) 0.8844(5) 0.6050(3) 0.0092(8) Uani 1 1 d . . . 
O1 O 0.765(2) 0.6308(13) 0.0451(9) 0.010(2) Uani 1 1 d . . . 
O2 O 0.226(2) 0.5986(13) -0.1880(8) 0.010(2) Uani 1 1 d . . . 
O3 O 0.181(2) 0.6365(13) 0.1992(8) 0.010(2) Uani 1 1 d U . . 
 
 
_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 2.392(9) . ? 
Gd1 S3 2.776(4) 2_576 ? 
Gd1 S1 2.778(4) 1_655 ? 
Gd1 S1 2.783(4) . ? 
Gd1 S3 2.824(4) . ? 
Gd1 S3 2.839(4) 2_676 ? 
Gd1 S2 2.845(4) . ? 
Gd1 Gd3 3.7338(10) . ? 
Gd1 Gd3 3.8931(10) 1_565 ? 
Gd1 Gd1 3.9725(5) 1_455 ? 
Gd1 Gd1 3.9725(5) 1_655 ? 
Gd1 Gd2 4.0680(11) . ? 
Gd2 O1 2.274(10) . ? 
Gd2 O1 2.332(9) 1_455 ? 
Gd2 O2 2.361(10) . ? 
Gd2 O3 2.542(10) . ? 
Gd2 S2 2.752(4) . ? 
Gd2 S2 2.809(4) 2_675 ? 
Gd2 B1 2.816(17) 1_455 ? 
Gd2 S2 2.892(4) 2_575 ? 
Gd2 B1 2.956(17) 2_665 ? 
Gd2 Gd2 3.9725(5) 1_455 ? 
Gd2 Gd2 3.9725(5) 1_655 ? 
Gd2 Gd2 4.0311(14) 2_675 ? 
Gd3 O2 2.473(9) 2_565 ? 
Gd3 O3 2.504(10) . ? 
Gd3 O2 2.551(9) 2_665 ? 
Gd3 S3 2.849(4) 2_666 ? 
Gd3 S1 2.858(4) 1_655 ? 
Gd3 B1 2.881(18) 1_455 ? 
Gd3 S1 2.891(4) 2_566 ? 
Gd3 S3 2.947(4) 2_566 ? 
Gd3 S1 3.055(4) . ? 
Gd3 S2 3.091(4) 1_545 ? 
Gd3 Gd1 3.8931(10) 1_545 ? 
B1 O1 1.364(19) . ? 
B1 O2 1.37(2) 2_665 ? 
B1 O3 1.409(19) 1_655 ? 
B1 Gd2 2.816(17) 1_655 ? 
B1 Gd3 2.881(18) 1_655 ? 
B1 Gd2 2.956(17) 2_665 ? 
S1 Gd1 2.778(4) 1_455 ? 
S1 Gd3 2.858(4) 1_455 ? 
S1 Gd3 2.891(4) 2_566 ? 
S2 Gd2 2.809(4) 2_675 ? 
S2 Gd2 2.892(4) 2_575 ? 
S2 Gd3 3.091(4) 1_565 ? 
S3 Gd1 2.776(4) 2_576 ? 
S3 Gd1 2.839(4) 2_676 ? 
S3 Gd3 2.849(4) 2_666 ? 
S3 Gd3 2.947(4) 2_566 ? 
O1 Gd2 2.332(9) 1_655 ? 
O2 B1 1.37(2) 2_665 ? 
O2 Gd3 2.473(9) 2_565 ? 
O2 Gd3 2.551(9) 2_665 ? 
O3 B1 1.409(19) 1_455 ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
O3 Gd1 S3 123.3(2) . 2_576 ? 
O3 Gd1 S1 78.2(2) . 1_655 ? 
S3 Gd1 S1 154.73(11) 2_576 1_655 ? 
O3 Gd1 S1 71.5(2) . . ? 
S3 Gd1 S1 84.49(11) 2_576 . ? 
S1 Gd1 S1 91.18(11) 1_655 . ? 
O3 Gd1 S3 138.0(2) . . ? 
S3 Gd1 S3 78.27(12) 2_576 . ? 
S1 Gd1 S3 76.53(11) 1_655 . ? 
S1 Gd1 S3 76.00(10) . . ? 
O3 Gd1 S3 130.3(2) . 2_676 ? 
S3 Gd1 S3 90.06(11) 2_576 2_676 ? 
S1 Gd1 S3 83.43(11) 1_655 2_676 ? 
S1 Gd1 S3 155.07(11) . 2_676 ? 
S3 Gd1 S3 79.07(11) . 2_676 ? 
O3 Gd1 S2 77.6(2) . . ? 
S3 Gd1 S2 77.42(11) 2_576 . ? 
S1 Gd1 S2 123.76(11) 1_655 . ? 
S1 Gd1 S2 126.66(11) . . ? 
S3 Gd1 S2 144.33(10) . . ? 
S3 Gd1 S2 75.25(10) 2_676 . ? 
O3 Gd1 Gd3 41.4(2) . . ? 
S3 Gd1 Gd3 137.08(8) 2_576 . ? 
S1 Gd1 Gd3 49.45(7) 1_655 . ? 
S1 Gd1 Gd3 53.53(8) . . ? 
S3 Gd1 Gd3 97.31(8) . . ? 
S3 Gd1 Gd3 131.50(8) 2_676 . ? 
S2 Gd1 Gd3 118.24(7) . . ? 
O3 Gd1 Gd3 129.3(2) . 1_565 ? 
S3 Gd1 Gd3 49.01(8) 2_576 1_565 ? 
S1 Gd1 Gd3 130.34(8) 1_655 1_565 ? 
S1 Gd1 Gd3 133.49(8) . 1_565 ? 
S3 Gd1 Gd3 92.53(8) . 1_565 ? 
S3 Gd1 Gd3 46.93(8) 2_676 1_565 ? 
S2 Gd1 Gd3 51.80(7) . 1_565 ? 
Gd3 Gd1 Gd3 169.44(3) . 1_565 ? 
O3 Gd1 Gd1 85.5(2) . 1_455 ? 
S3 Gd1 Gd1 45.61(7) 2_576 1_455 ? 
S1 Gd1 Gd1 135.54(7) 1_655 1_455 ? 
S1 Gd1 Gd1 44.35(8) . 1_455 ? 
S3 Gd1 Gd1 89.62(8) . 1_455 ? 
S3 Gd1 Gd1 135.67(8) 2_676 1_455 ? 
S2 Gd1 Gd1 91.71(8) . 1_455 ? 
Gd3 Gd1 Gd1 92.189(17) . 1_455 ? 
Gd3 Gd1 Gd1 91.697(16) 1_565 1_455 ? 
O3 Gd1 Gd1 94.5(2) . 1_655 ? 
S3 Gd1 Gd1 134.39(7) 2_576 1_655 ? 
S1 Gd1 Gd1 44.46(7) 1_655 1_655 ? 
S1 Gd1 Gd1 135.65(8) . 1_655 ? 
S3 Gd1 Gd1 90.38(8) . 1_655 ? 
S3 Gd1 Gd1 44.33(8) 2_676 1_655 ? 
S2 Gd1 Gd1 88.29(8) . 1_655 ? 
Gd3 Gd1 Gd1 87.811(17) . 1_655 ? 
Gd3 Gd1 Gd1 88.303(16) 1_565 1_655 ? 
Gd1 Gd1 Gd1 180.0 1_455 1_655 ? 
O3 Gd1 Gd2 35.7(2) . . ? 
S3 Gd1 Gd2 108.40(8) 2_576 . ? 
S1 Gd1 Gd2 96.87(8) 1_655 . ? 
S1 Gd1 Gd2 101.20(8) . . ? 
S3 Gd1 Gd2 172.66(8) . . ? 
S3 Gd1 Gd2 103.60(8) 2_676 . ? 
S2 Gd1 Gd2 42.50(7) . . ? 
Gd3 Gd1 Gd2 75.75(2) . . ? 
Gd3 Gd1 Gd2 94.25(2) 1_565 . ? 
Gd1 Gd1 Gd2 93.006(16) 1_455 . ? 
Gd1 Gd1 Gd2 86.994(16) 1_655 . ? 
O1 Gd2 O1 119.2(4) . 1_455 ? 
O1 Gd2 O2 92.4(3) . . ? 
O1 Gd2 O2 86.6(3) 1_455 . ? 
O1 Gd2 O3 74.3(3) . . ? 
O1 Gd2 O3 57.8(3) 1_455 . ? 
O2 Gd2 O3 124.5(3) . . ? 
O1 Gd2 S2 104.4(3) . . ? 
O1 Gd2 S2 99.3(3) 1_455 . ? 
O2 Gd2 S2 156.2(2) . . ? 
O3 Gd2 S2 77.0(2) . . ? 
O1 Gd2 S2 76.5(3) . 2_675 ? 
O1 Gd2 S2 160.2(2) 1_455 2_675 ? 
O2 Gd2 S2 80.4(2) . 2_675 ? 
O3 Gd2 S2 141.9(2) . 2_675 ? 
S2 Gd2 S2 87.11(11) . 2_675 ? 
O1 Gd2 B1 94.3(4) . 1_455 ? 
O1 Gd2 B1 28.8(4) 1_455 1_455 ? 
O2 Gd2 B1 102.5(4) . 1_455 ? 
O3 Gd2 B1 29.9(4) . 1_455 ? 
S2 Gd2 B1 93.2(4) . 1_455 ? 
S2 Gd2 B1 170.5(4) 2_675 1_455 ? 
O1 Gd2 S2 162.4(3) . 2_575 ? 
O1 Gd2 S2 74.0(3) 1_455 2_575 ? 
O2 Gd2 S2 76.0(2) . 2_575 ? 
O3 Gd2 S2 123.2(2) . 2_575 ? 
S2 Gd2 S2 83.50(11) . 2_575 ? 
S2 Gd2 S2 88.33(10) 2_675 2_575 ? 
B1 Gd2 S2 101.1(4) 1_455 2_575 ? 
O1 Gd2 B1 86.5(4) . 2_665 ? 
O1 Gd2 B1 66.9(4) 1_455 2_665 ? 
O2 Gd2 B1 27.1(4) . 2_665 ? 
O3 Gd2 B1 97.5(4) . 2_665 ? 
S2 Gd2 B1 165.7(4) . 2_665 ? 
S2 Gd2 B1 104.7(3) 2_675 2_665 ? 
B1 Gd2 B1 76.5(5) 1_455 2_665 ? 
S2 Gd2 B1 88.7(4) 2_575 2_665 ? 
O1 Gd2 Gd2 149.2(2) . 1_455 ? 
O1 Gd2 Gd2 30.0(2) 1_455 1_455 ? 
O2 Gd2 Gd2 86.6(2) . 1_455 ? 
O3 Gd2 Gd2 80.9(2) . 1_455 ? 
S2 Gd2 Gd2 87.32(8) . 1_455 ? 
S2 Gd2 Gd2 133.31(7) 2_675 1_455 ? 
B1 Gd2 Gd2 56.2(4) 1_455 1_455 ? 
S2 Gd2 Gd2 44.98(7) 2_575 1_455 ? 
B1 Gd2 Gd2 78.7(3) 2_665 1_455 ? 
O1 Gd2 Gd2 30.8(2) . 1_655 ? 
O1 Gd2 Gd2 150.0(2) 1_455 1_655 ? 
O2 Gd2 Gd2 93.4(2) . 1_655 ? 
O3 Gd2 Gd2 99.1(2) . 1_655 ? 
S2 Gd2 Gd2 92.68(8) . 1_655 ? 
S2 Gd2 Gd2 46.69(7) 2_675 1_655 ? 
B1 Gd2 Gd2 123.8(4) 1_455 1_655 ? 
S2 Gd2 Gd2 135.02(7) 2_575 1_655 ? 
B1 Gd2 Gd2 101.3(3) 2_665 1_655 ? 
Gd2 Gd2 Gd2 180.0 1_455 1_655 ? 
O1 Gd2 Gd2 90.4(2) . 2_675 ? 
O1 Gd2 Gd2 140.1(2) 1_455 2_675 ? 
O2 Gd2 Gd2 120.6(2) . 2_675 ? 
O3 Gd2 Gd2 113.3(2) . 2_675 ? 
S2 Gd2 Gd2 44.11(8) . 2_675 ? 
S2 Gd2 Gd2 43.00(7) 2_675 2_675 ? 
B1 Gd2 Gd2 136.5(3) 1_455 2_675 ? 
S2 Gd2 Gd2 84.40(7) 2_575 2_675 ? 
B1 Gd2 Gd2 147.0(3) 2_665 2_675 ? 
Gd2 Gd2 Gd2 116.50(2) 1_455 2_675 ? 
Gd2 Gd2 Gd2 63.50(2) 1_655 2_675 ? 
O2 Gd3 O3 57.7(3) 2_565 . ? 
O2 Gd3 O2 104.5(3) 2_565 2_665 ? 
O3 Gd3 O2 71.8(3) . 2_665 ? 
O2 Gd3 S3 140.8(2) 2_565 2_666 ? 
O3 Gd3 S3 143.9(2) . 2_666 ? 
O2 Gd3 S3 72.8(2) 2_665 2_666 ? 
O2 Gd3 S1 131.0(2) 2_565 1_655 ? 
O3 Gd3 S1 74.9(2) . 1_655 ? 
O2 Gd3 S1 68.5(2) 2_665 1_655 ? 
S3 Gd3 S1 85.53(11) 2_666 1_655 ? 
O2 Gd3 B1 28.5(4) 2_565 1_455 ? 
O3 Gd3 B1 29.3(4) . 1_455 ? 
O2 Gd3 B1 87.5(4) 2_665 1_455 ? 
S3 Gd3 B1 153.7(4) 2_666 1_455 ? 
S1 Gd3 B1 103.6(3) 1_655 1_455 ? 
O2 Gd3 S1 126.1(2) 2_565 2_566 ? 
O3 Gd3 S1 124.1(2) . 2_566 ? 
O2 Gd3 S1 128.1(2) 2_665 2_566 ? 
S3 Gd3 S1 74.35(11) 2_666 2_566 ? 
S1 Gd3 S1 69.96(12) 1_655 2_566 ? 
B1 Gd3 S1 131.9(4) 1_455 2_566 ? 
O2 Gd3 S3 72.1(2) 2_565 2_566 ? 
O3 Gd3 S3 127.1(2) . 2_566 ? 
O2 Gd3 S3 142.2(2) 2_665 2_566 ? 
S3 Gd3 S3 86.51(10) 2_666 2_566 ? 
S1 Gd3 S3 142.40(11) 1_655 2_566 ? 
B1 Gd3 S3 99.6(3) 1_455 2_566 ? 
S1 Gd3 S3 72.50(10) 2_566 2_566 ? 
O2 Gd3 S1 66.1(2) 2_565 . ? 
O3 Gd3 S1 65.5(2) . . ? 
O2 Gd3 S1 134.0(2) 2_665 . ? 
S3 Gd3 S1 143.23(10) 2_666 . ? 
S1 Gd3 S1 84.34(10) 1_655 . ? 
B1 Gd3 S1 62.9(4) 1_455 . ? 
S1 Gd3 S1 68.95(12) 2_566 . ? 
S3 Gd3 S1 80.42(10) 2_566 . ? 
O2 Gd3 S2 70.7(2) 2_565 1_545 ? 
O3 Gd3 S2 104.3(2) . 1_545 ? 
O2 Gd3 S2 72.3(2) 2_665 1_545 ? 
S3 Gd3 S2 71.36(10) 2_666 1_545 ? 
S1 Gd3 S2 138.87(11) 1_655 1_545 ? 
B1 Gd3 S2 86.4(3) 1_455 1_545 ? 
S1 Gd3 S2 130.76(10) 2_566 1_545 ? 
S3 Gd3 S2 71.19(10) 2_566 1_545 ? 
S1 Gd3 S2 133.78(10) . 1_545 ? 
O2 Gd3 Gd1 85.0(2) 2_565 . ? 
O3 Gd3 Gd1 39.2(2) . . ? 
O2 Gd3 Gd1 88.5(2) 2_665 . ? 
S3 Gd3 Gd1 133.08(8) 2_666 . ? 
S1 Gd3 Gd1 47.59(8) 1_655 . ? 
B1 Gd3 Gd1 61.3(3) 1_455 . ? 
S1 Gd3 Gd1 85.65(7) 2_566 . ? 
S3 Gd3 Gd1 127.51(8) 2_566 . ? 
S1 Gd3 Gd1 47.11(7) . . ? 
S2 Gd3 Gd1 143.38(7) 1_545 . ? 
O2 Gd3 Gd1 98.0(2) 2_565 1_545 ? 
O3 Gd3 Gd1 149.4(2) . 1_545 ? 
O2 Gd3 Gd1 100.4(2) 2_665 1_545 ? 
S3 Gd3 Gd1 46.69(7) 2_666 1_545 ? 
S1 Gd3 Gd1 130.93(8) 1_655 1_545 ? 
B1 Gd3 Gd1 124.1(3) 1_455 1_545 ? 
S1 Gd3 Gd1 84.42(7) 2_566 1_545 ? 
S3 Gd3 Gd1 45.32(7) 2_566 1_545 ? 
S1 Gd3 Gd1 125.06(7) . 1_545 ? 
S2 Gd3 Gd1 46.34(7) 1_545 1_545 ? 
Gd1 Gd3 Gd1 169.44(3) . 1_545 ? 
O1 B1 O2 121.8(13) . 2_665 ? 
O1 B1 O3 117.0(13) . 1_655 ? 
O2 B1 O3 119.3(14) 2_665 1_655 ? 
O1 B1 Gd2 55.5(7) . 1_655 ? 
O2 B1 Gd2 150.6(12) 2_665 1_655 ? 
O3 B1 Gd2 64.2(7) 1_655 1_655 ? 
O1 B1 Gd3 163.8(12) . 1_655 ? 
O2 B1 Gd3 59.0(7) 2_665 1_655 ? 
O3 B1 Gd3 60.4(7) 1_655 1_655 ? 
Gd2 B1 Gd3 114.7(6) 1_655 1_655 ? 
O1 B1 Gd2 79.0(8) . 2_665 ? 
O2 B1 Gd2 51.5(7) 2_665 2_665 ? 
O3 B1 Gd2 134.4(11) 1_655 2_665 ? 
Gd2 B1 Gd2 103.5(5) 1_655 2_665 ? 
Gd3 B1 Gd2 92.3(5) 1_655 2_665 ? 
Gd1 S1 Gd1 91.18(11) 1_455 . ? 
Gd1 S1 Gd3 82.96(10) 1_455 1_455 ? 
Gd1 S1 Gd3 142.79(14) . 1_455 ? 
Gd1 S1 Gd3 104.52(12) 1_455 2_566 ? 
Gd1 S1 Gd3 107.01(11) . 2_566 ? 
Gd3 S1 Gd3 110.04(12) 1_455 2_566 ? 
Gd1 S1 Gd3 144.43(13) 1_455 . ? 
Gd1 S1 Gd3 79.36(9) . . ? 
Gd3 S1 Gd3 84.34(10) 1_455 . ? 
Gd3 S1 Gd3 111.05(12) 2_566 . ? 
Gd2 S2 Gd2 92.89(11) . 2_675 ? 
Gd2 S2 Gd1 93.21(11) . . ? 
Gd2 S2 Gd1 137.51(14) 2_675 . ? 
Gd2 S2 Gd2 96.50(11) . 2_575 ? 
Gd2 S2 Gd2 88.33(10) 2_675 2_575 ? 
Gd1 S2 Gd2 132.50(14) . 2_575 ? 
Gd2 S2 Gd3 174.01(14) . 1_565 ? 
Gd2 S2 Gd3 88.53(10) 2_675 1_565 ? 
Gd1 S2 Gd3 81.85(9) . 1_565 ? 
Gd2 S2 Gd3 89.35(10) 2_575 1_565 ? 
Gd1 S3 Gd1 101.73(12) 2_576 . ? 
Gd1 S3 Gd1 90.06(11) 2_576 2_676 ? 
Gd1 S3 Gd1 100.93(11) . 2_676 ? 
Gd1 S3 Gd3 153.81(14) 2_576 2_666 ? 
Gd1 S3 Gd3 104.42(12) . 2_666 ? 
Gd1 S3 Gd3 86.38(10) 2_676 2_666 ? 
Gd1 S3 Gd3 85.68(10) 2_576 2_566 ? 
Gd1 S3 Gd3 104.46(11) . 2_566 ? 
Gd1 S3 Gd3 154.59(14) 2_676 2_566 ? 
Gd3 S3 Gd3 86.51(10) 2_666 2_566 ? 
B1 O1 Gd2 132.9(10) . . ? 
B1 O1 Gd2 95.7(9) . 1_655 ? 
Gd2 O1 Gd2 119.2(4) . 1_655 ? 
B1 O2 Gd2 101.4(9) 2_665 . ? 
B1 O2 Gd3 92.5(9) 2_665 2_565 ? 
Gd2 O2 Gd3 121.1(4) . 2_565 ? 
B1 O2 Gd3 122.7(10) 2_665 2_665 ? 
Gd2 O2 Gd3 114.1(4) . 2_665 ? 
Gd3 O2 Gd3 104.5(3) 2_565 2_665 ? 
B1 O3 Gd1 128.6(9) 1_455 . ? 
B1 O3 Gd3 90.4(8) 1_455 . ? 
Gd1 O3 Gd3 99.3(3) . . ? 
B1 O3 Gd2 85.8(8) 1_455 . ? 
Gd1 O3 Gd2 111.0(4) . . ? 
Gd3 O3 Gd2 143.8(4) . . ? 
 
_diffrn_measured_fraction_theta_max    0.967 
_diffrn_reflns_theta_full              25.50 
_diffrn_measured_fraction_theta_full   0.967 
_refine_diff_density_max    4.905 
_refine_diff_density_min   -1.936 
_refine_diff_density_rms    0.510 
