 
data_vesuvianite 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'H10 Al10.50 Bi2 Ca16 Ce0.50 Fe2.50 Mg4.50 Mn0.50 O78 Si18' 
_chemical_formula_weight          3452.78 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Al'  'Al'   0.0645   0.0514 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Si'  'Si'   0.0817   0.0704 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ca'  'Ca'   0.2262   0.3064 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Bi'  'Bi'  -4.1077  10.2566 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Fe'  'Fe'   0.3463   0.8444 
 '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' 
 'Ce'  'Ce'  -0.2486   2.6331 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Mg'  'Mg'   0.0486   0.0363 
 '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' 
 
_symmetry_cell_setting            ? 
_symmetry_space_group_name_H-M    ? 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y+1/2, z' 
 '-y+1/2, x, z' 
 'y, -x+1/2, z' 
 '-x+1/2, y, -z+1/2' 
 'x, -y+1/2, -z+1/2' 
 'y, x, -z+1/2' 
 '-y+1/2, -x+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, y-1/2, -z' 
 'y-1/2, -x, -z' 
 '-y, x-1/2, -z' 
 'x-1/2, -y, z-1/2' 
 '-x, y-1/2, z-1/2' 
 '-y, -x, z-1/2' 
 'y-1/2, x-1/2, z-1/2' 
 
_cell_length_a                    15.7018(6) 
_cell_length_b                    15.7018(6) 
_cell_length_c                    11.8648(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      2925.2(2) 
_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        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.10 
_exptl_crystal_size_mid           0.10 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     3.920 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              3338 
_exptl_absorpt_coefficient_mu     9.250 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   0.4581 
_exptl_absorpt_correction_T_max   0.4581 
_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   graphite 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             29575 
_diffrn_reflns_av_R_equivalents   0.0782 
_diffrn_reflns_av_sigmaI/netI     0.0496 
_diffrn_reflns_limit_h_min        -22 
_diffrn_reflns_limit_h_max        22 
_diffrn_reflns_limit_k_min        -21 
_diffrn_reflns_limit_k_max        21 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          1.83 
_diffrn_reflns_theta_max          30.57 
_reflns_number_total              2248 
_reflns_number_gt                 1462 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_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 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^)+(0.0572P)^2^+14.1310P] 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      SHELXL 
_refine_ls_extinction_coef        0.00028(11) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          2248 
_refine_ls_number_parameters      162 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0880 
_refine_ls_R_factor_gt            0.0493 
_refine_ls_wR_factor_ref          0.1373 
_refine_ls_wR_factor_gt           0.1240 
_refine_ls_goodness_of_fit_ref    1.044 
_refine_ls_restrained_S_all       1.044 
_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 
Z1SI Si 0.7500 0.2500 0.0000 0.0100(8) Uani 0.936(11) 4 d SP . . 
Z2SI Si -0.17996(9) 0.04190(9) 0.87164(11) 0.0110(5) Uani 0.931(7) 1 d P . . 
Z3SI Si -0.08294(9) -0.15023(9) 0.36360(11) 0.0139(3) Uani 1 1 d . . . 
T1AL Al 0.0566(8) 0.0566(8) 0.2500 0.012(4) Uiso 0.1098(12) 2 d SP . . 
X1CA Ca 0.7500 0.2500 0.2500 0.0169(4) Uani 1 4 d S . . 
X2CA Ca -0.18937(6) 0.04448(7) 0.37940(8) 0.0142(2) Uani 1 1 d . . . 
X3BI Bi 0.91052(14) 0.83432(14) 0.86868(19) 0.0204(6) Uiso 0.1240(17) 1 d P . . 
X3CA Ca -0.10225(12) -0.18232(12) 0.89613(17) 0.0239(4) Uiso 0.8111(17) 1 d P . . 
X4CA Ca 0.7500 0.7500 0.1416(4) 0.0291(16) Uani 0.457(5) 4 d SP . . 
X4CE Ce 0.7500 0.7500 0.1416(4) 0.0291(16) Uani 0.043(5) 4 d SP . . 
Y1MN Mn 0.7500 0.7500 0.0483(5) 0.0267(17) Uani 0.344(15) 4 d SP . . 
Y1MG Mg 0.7500 0.7500 0.0483(5) 0.0267(17) Uani 0.156(15) 4 d SP . . 
Y2AL Al 0.0000 0.0000 0.0000 0.0128(6) Uani 1.041(9) 2 d SP . . 
Y3AL Al -0.11248(8) 0.12049(8) 0.12697(10) 0.0125(4) Uani 0.847(7) 1 d P . . 
Y3FE Fe -0.11248(8) 0.12049(8) 0.12697(10) 0.0125(4) Uani 0.153(7) 1 d P . . 
O1 O -0.2204(2) 0.1730(2) 0.0852(3) 0.0171(8) Uani 1 1 d . . . 
O2 O -0.1180(2) 0.1602(2) 0.2801(3) 0.0190(8) Uani 1 1 d . . . 
O4 O -0.0618(2) 0.1057(2) 0.4692(3) 0.0156(7) Uani 1 1 d . . . 
O3 O -0.0470(2) 0.2236(2) 0.0757(3) 0.0164(7) Uani 1 1 d . . . 
O5 O -0.1717(2) 0.0135(2) 0.1782(3) 0.0206(8) Uani 1 1 d . . . 
O6 O 0.8799(3) -0.2742(3) 0.0583(3) 0.0271(9) Uani 1 1 d . . . 
O7 O 0.0543(3) 0.1712(3) 0.3197(3) 0.0272(9) Uani 1 1 d . . . 
O8 O -0.0604(2) -0.0910(2) 0.0680(3) 0.0176(8) Uani 1 1 d . . . 
O9 O -0.1440(2) -0.1440(2) 0.2500 0.0205(11) Uani 1 2 d S . . 
O10 O 0.7500 0.7500 0.8658(10) 0.051(3) Uani 1 4 d S . . 
O11 O -0.0036(2) 0.0620(2) 0.1361(3) 0.0167(7) 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 
Z1SI 0.0120(10) 0.0120(10) 0.0059(13) 0.000 0.000 0.000 
Z2SI 0.0104(7) 0.0158(8) 0.0070(7) 0.0023(5) -0.0010(5) 0.0004(5) 
Z3SI 0.0195(7) 0.0137(6) 0.0086(6) -0.0011(5) 0.0003(5) 0.0025(5) 
X1CA 0.0269(11) 0.0150(10) 0.0088(8) 0.000 0.000 0.000 
X2CA 0.0140(5) 0.0182(5) 0.0104(5) -0.0005(4) -0.0016(4) 0.0008(4) 
X4CA 0.0197(16) 0.0197(16) 0.048(4) 0.000 0.000 0.000 
X4CE 0.0197(16) 0.0197(16) 0.048(4) 0.000 0.000 0.000 
Y1MN 0.0142(15) 0.0142(15) 0.052(4) 0.000 0.000 0.000 
Y1MG 0.0142(15) 0.0142(15) 0.052(4) 0.000 0.000 0.000 
Y2AL 0.0133(10) 0.0128(10) 0.0124(9) 0.0017(8) 0.0019(8) 0.0004(8) 
Y3AL 0.0142(7) 0.0139(7) 0.0092(6) 0.0003(5) 0.0011(5) 0.0007(4) 
Y3FE 0.0142(7) 0.0139(7) 0.0092(6) 0.0003(5) 0.0011(5) 0.0007(4) 
O1 0.0236(19) 0.0167(17) 0.0108(16) 0.0006(14) 0.0011(15) -0.0012(14) 
O2 0.0226(19) 0.0201(19) 0.0142(17) 0.0020(15) -0.0041(15) -0.0010(15) 
O4 0.0198(19) 0.0175(18) 0.0096(17) 0.0003(14) -0.0028(13) -0.0014(14) 
O3 0.0222(19) 0.0166(18) 0.0103(16) -0.0011(14) -0.0003(14) 0.0028(14) 
O5 0.0185(19) 0.027(2) 0.0160(18) -0.0040(16) 0.0019(15) 0.0063(16) 
O6 0.039(2) 0.025(2) 0.0170(18) 0.0041(16) 0.0045(18) 0.0080(17) 
O7 0.025(2) 0.037(2) 0.020(2) 0.0064(18) 0.0010(17) 0.0086(18) 
O8 0.0167(17) 0.0189(18) 0.0171(18) 0.0020(14) 0.0066(14) 0.0023(15) 
O9 0.0272(17) 0.0272(17) 0.007(2) 0.0011(16) -0.0011(16) -0.004(2) 
O10 0.034(3) 0.034(3) 0.085(9) 0.000 0.000 0.000 
O11 0.0156(17) 0.0191(18) 0.0155(17) -0.0036(14) -0.0020(14) -0.0016(15) 
 
_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 
Z1SI O1 1.643(3) 2 ? 
Z1SI O1 1.643(3) 11_655 ? 
Z1SI O1 1.643(3) 12_665 ? 
Z1SI O1 1.643(3) 1_655 ? 
Z1SI X1CA 2.96620(15) . ? 
Z1SI X1CA 2.96620(15) 11_665 ? 
Z2SI O7 1.637(4) 15_556 ? 
Z2SI O3 1.641(4) 11_556 ? 
Z2SI O2 1.644(4) 15_556 ? 
Z2SI O4 1.673(4) 15_556 ? 
Z2SI T1AL 2.868(2) 9_556 ? 
Z2SI X3CA 3.144(2) 3_455 ? 
Z2SI X2CA 3.1456(17) 15_556 ? 
Z2SI X3BI 3.183(2) 3_545 ? 
Z2SI X2CA 3.5969(17) 5_456 ? 
Z3SI O6 1.615(4) 6_445 ? 
Z3SI O5 1.629(4) 7 ? 
Z3SI O8 1.632(4) 7 ? 
Z3SI O9 1.657(2) . ? 
Z3SI X4CE 3.0561(15) 5_545 ? 
Z3SI X4CA 3.0561(15) 5_545 ? 
Z3SI X2CA 3.2221(17) 4_545 ? 
Z3SI Y1MG 3.229(2) 5_545 ? 
Z3SI X3CA 3.336(2) 7_556 ? 
Z3SI X2CA 3.4893(17) . ? 
Z3SI X2CA 3.5627(17) 7 ? 
T1AL O11 1.651(8) . ? 
T1AL O11 1.651(8) 7 ? 
T1AL O7 1.980(12) 7 ? 
T1AL O7 1.980(12) . ? 
T1AL X3BI 2.276(13) 9_666 ? 
T1AL X3BI 2.276(13) 15_665 ? 
T1AL X3CA 2.723(13) 15 ? 
T1AL X3CA 2.723(13) 9_556 ? 
T1AL Z2SI 2.868(2) 15 ? 
T1AL Z2SI 2.868(2) 9_556 ? 
X1CA O1 2.345(4) 2 ? 
X1CA O1 2.345(4) 6_655 ? 
X1CA O1 2.345(4) 5 ? 
X1CA O1 2.345(4) 1_655 ? 
X1CA O2 2.532(4) 2 ? 
X1CA O2 2.532(4) 5 ? 
X1CA O2 2.532(4) 6_655 ? 
X1CA O2 2.532(4) 1_655 ? 
X1CA Z1SI 2.96620(15) 5_655 ? 
X1CA Y3AL 3.3057(12) 2 ? 
X1CA Y3FE 3.3057(12) 2 ? 
X2CA O5 2.337(4) 5_455 ? 
X2CA O8 2.343(4) 7 ? 
X2CA O3 2.390(4) 15_556 ? 
X2CA O2 2.438(4) . ? 
X2CA O5 2.451(4) . ? 
X2CA O4 2.464(4) . ? 
X2CA O1 2.502(4) 5_455 ? 
X2CA O6 3.000(4) 7_545 ? 
X2CA Z2SI 3.1455(17) 15 ? 
X2CA Z3SI 3.2220(17) 3_455 ? 
X2CA Y3FE 3.3073(16) 15_556 ? 
X2CA Y3AL 3.3073(16) 15_556 ? 
X3BI X3CA 0.463(2) 1_665 ? 
X3BI O11 2.188(4) 9_666 ? 
X3BI O7 2.245(4) 15_666 ? 
X3BI T1AL 2.276(13) 9_666 ? 
X3BI O7 2.304(5) 9_666 ? 
X3BI O3 2.419(4) 9_666 ? 
X3BI O8 2.679(4) 1_666 ? 
X3BI O7 2.684(5) 14_666 ? 
X3BI Z2SI 3.183(2) 4_655 ? 
X3BI Y3FE 3.250(3) 9_666 ? 
X3BI Y3AL 3.250(3) 9_666 ? 
X3BI X3BI 3.285(4) 7_556 ? 
X3CA O6 2.421(4) 1_456 ? 
X3CA O3 2.454(4) 9_556 ? 
X3CA O7 2.457(4) 15_556 ? 
X3CA O11 2.544(4) 9_556 ? 
X3CA O10 2.577(2) 1_445 ? 
X3CA O8 2.578(4) 1_556 ? 
X3CA O7 2.585(5) 14_556 ? 
X3CA O7 2.675(5) 9_556 ? 
X3CA T1AL 2.723(13) 9_556 ? 
X3CA O6 2.902(4) 3_446 ? 
X3CA Y1MG 3.126(4) 1_446 ? 
X3CA Y1MN 3.126(4) 1_446 ? 
X4CA Y1MN 1.107(6) . ? 
X4CA O6 2.297(5) 2_655 ? 
X4CA O6 2.297(5) 3 ? 
X4CA O6 2.297(5) 4_665 ? 
X4CA O6 2.297(5) 1_565 ? 
X4CA X4CE 2.572(10) 5_655 ? 
X4CA X4CA 2.572(10) 5_655 ? 
X4CA O9 2.683(5) 3_565 ? 
X4CA O9 2.683(5) 1_665 ? 
X4CA O9 2.683(5) 2 ? 
X4CA O9 2.683(5) 4_655 ? 
Y1MN O6 2.077(4) 2_655 ? 
Y1MN O6 2.077(4) 3 ? 
Y1MN O6 2.077(4) 4_665 ? 
Y1MN O6 2.077(4) 1_565 ? 
Y1MN O10 2.165(13) 1_554 ? 
Y1MN X3CA 3.126(4) 2_554 ? 
Y1MN X3CA 3.126(4) 4_654 ? 
Y1MN X3CA 3.126(4) 3_564 ? 
Y1MN X3CA 3.126(4) 1_664 ? 
Y1MN X4CA 3.679(9) 5_655 ? 
Y2AL O11 1.887(3) 9 ? 
Y2AL O11 1.887(3) . ? 
Y2AL O8 1.895(3) 9 ? 
Y2AL O8 1.895(3) . ? 
Y2AL O4 1.956(3) 15 ? 
Y2AL O4 1.956(3) 7 ? 
Y2AL Y3AL 2.9948(12) . ? 
Y2AL Y3AL 2.9948(12) 9 ? 
Y2AL X3BI 3.342(2) 9_666 ? 
Y2AL X3BI 3.342(2) 1_444 ? 
Y2AL X2CA 3.3729(10) 15 ? 
Y2AL X2CA 3.3729(10) 7 ? 
Y3AL O2 1.922(4) . ? 
Y3AL O11 1.944(4) . ? 
Y3AL O1 1.948(4) . ? 
Y3AL O3 2.012(4) . ? 
Y3AL O5 2.014(4) . ? 
Y3AL O4 2.089(4) 15 ? 
Y3AL X3BI 3.250(3) 9_666 ? 
Y3AL X1CA 3.3058(12) 1_455 ? 
Y3AL X2CA 3.3073(16) 15 ? 
Y3AL X2CA 3.3332(17) 5_455 ? 
O1 Z1SI 1.643(3) 1_455 ? 
O1 X1CA 2.345(4) 1_455 ? 
O1 X2CA 2.502(4) 5_455 ? 
O2 Z2SI 1.644(4) 15 ? 
O2 X1CA 2.532(4) 1_455 ? 
O4 Z2SI 1.673(4) 15 ? 
O4 Y2AL 1.956(3) 7 ? 
O4 Y3FE 2.089(4) 15_556 ? 
O4 Y3AL 2.089(4) 15_556 ? 
O3 Z2SI 1.641(4) 12_566 ? 
O3 X2CA 2.390(4) 15 ? 
O3 X3BI 2.419(4) 9_666 ? 
O3 X3CA 2.454(4) 9_556 ? 
O5 Z3SI 1.629(4) 7 ? 
O5 X2CA 2.337(4) 5_455 ? 
O6 Z3SI 1.615(4) 6_645 ? 
O6 Y1MG 2.078(4) 1_545 ? 
O6 Y1MN 2.078(4) 1_545 ? 
O6 X4CE 2.298(5) 1_545 ? 
O6 X4CA 2.298(5) 1_545 ? 
O6 X3CA 2.421(4) 1_654 ? 
O6 X3CA 2.902(4) 4_644 ? 
O6 X2CA 3.000(4) 7_655 ? 
O7 Z2SI 1.637(4) 15 ? 
O7 X3BI 2.245(4) 15_665 ? 
O7 X3BI 2.304(5) 9_666 ? 
O7 X3CA 2.457(4) 15 ? 
O7 X3CA 2.585(5) 14_565 ? 
O7 X3BI 2.684(5) 14_655 ? 
O7 X3CA 2.674(5) 9_556 ? 
O8 Z3SI 1.632(4) 7 ? 
O8 X2CA 2.343(4) 7 ? 
O8 X3CA 2.578(4) 1_554 ? 
O8 X3BI 2.679(4) 1_444 ? 
O9 Z3SI 1.657(2) 7 ? 
O9 X4CE 2.683(5) 1_445 ? 
O9 X4CA 2.683(5) 1_445 ? 
O9 X4CE 2.683(5) 5_545 ? 
O9 X4CA 2.683(5) 5_545 ? 
O10 Y1MG 2.165(13) 1_556 ? 
O10 Y1MN 2.165(13) 1_556 ? 
O10 X3CA 2.577(2) 2 ? 
O10 X3CA 2.577(2) 4_655 ? 
O10 X3CA 2.577(2) 3_565 ? 
O10 X3CA 2.577(2) 1_665 ? 
O11 X3BI 2.188(4) 9_666 ? 
O11 X3CA 2.544(4) 9_556 ? 
 
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 Z1SI O1 112.25(13) 2 11_655 ? 
O1 Z1SI O1 112.25(13) 2 12_665 ? 
O1 Z1SI O1 104.0(2) 11_655 12_665 ? 
O1 Z1SI O1 104.0(2) 2 1_655 ? 
O1 Z1SI O1 112.25(13) 11_655 1_655 ? 
O1 Z1SI O1 112.25(13) 12_665 1_655 ? 
O1 Z1SI X1CA 52.02(12) 2 . ? 
O1 Z1SI X1CA 127.98(12) 11_655 . ? 
O1 Z1SI X1CA 127.98(12) 12_665 . ? 
O1 Z1SI X1CA 52.02(12) 1_655 . ? 
O1 Z1SI X1CA 127.98(12) 2 11_665 ? 
O1 Z1SI X1CA 52.02(12) 11_655 11_665 ? 
O1 Z1SI X1CA 52.02(12) 12_665 11_665 ? 
O1 Z1SI X1CA 127.98(12) 1_655 11_665 ? 
X1CA Z1SI X1CA 180.0 . 11_665 ? 
O7 Z2SI O3 105.4(2) 15_556 11_556 ? 
O7 Z2SI O2 113.9(2) 15_556 15_556 ? 
O3 Z2SI O2 113.0(2) 11_556 15_556 ? 
O7 Z2SI O4 112.0(2) 15_556 15_556 ? 
O3 Z2SI O4 111.78(18) 11_556 15_556 ? 
O2 Z2SI O4 100.94(19) 15_556 15_556 ? 
O7 Z2SI T1AL 41.9(4) 15_556 9_556 ? 
O3 Z2SI T1AL 147.3(4) 11_556 9_556 ? 
O2 Z2SI T1AL 86.1(3) 15_556 9_556 ? 
O4 Z2SI T1AL 88.8(3) 15_556 9_556 ? 
O7 Z2SI X3CA 55.15(16) 15_556 3_455 ? 
O3 Z2SI X3CA 50.56(13) 11_556 3_455 ? 
O2 Z2SI X3CA 135.56(15) 15_556 3_455 ? 
O4 Z2SI X3CA 123.38(14) 15_556 3_455 ? 
T1AL Z2SI X3CA 97.0(4) 9_556 3_455 ? 
O7 Z2SI X2CA 129.28(17) 15_556 15_556 ? 
O3 Z2SI X2CA 125.27(14) 11_556 15_556 ? 
O2 Z2SI X2CA 49.97(13) 15_556 15_556 ? 
O4 Z2SI X2CA 51.00(12) 15_556 15_556 ? 
T1AL Z2SI X2CA 87.4(4) 9_556 15_556 ? 
X3CA Z2SI X2CA 172.93(7) 3_455 15_556 ? 
O7 Z2SI X3BI 57.46(16) 15_556 3_545 ? 
O3 Z2SI X3BI 48.14(13) 11_556 3_545 ? 
O2 Z2SI X3BI 127.40(15) 15_556 3_545 ? 
O4 Z2SI X3BI 131.28(14) 15_556 3_545 ? 
T1AL Z2SI X3BI 99.1(4) 9_556 3_545 ? 
X3CA Z2SI X3BI 8.36(4) 3_455 3_545 ? 
X2CA Z2SI X3BI 172.90(7) 15_556 3_545 ? 
O7 Z2SI X2CA 111.58(16) 15_556 5_456 ? 
O3 Z2SI X2CA 32.84(13) 11_556 5_456 ? 
O2 Z2SI X2CA 129.95(15) 15_556 5_456 ? 
O4 Z2SI X2CA 80.06(12) 15_556 5_456 ? 
T1AL Z2SI X2CA 143.6(2) 9_556 5_456 ? 
X3CA Z2SI X2CA 62.60(4) 3_455 5_456 ? 
X2CA Z2SI X2CA 110.70(5) 15_556 5_456 ? 
X3BI Z2SI X2CA 65.29(5) 3_545 5_456 ? 
O6 Z3SI O5 111.0(2) 6_445 7 ? 
O6 Z3SI O8 108.8(2) 6_445 7 ? 
O5 Z3SI O8 113.7(2) 7 7 ? 
O6 Z3SI O9 107.5(2) 6_445 . ? 
O5 Z3SI O9 107.59(17) 7 . ? 
O8 Z3SI O9 107.98(17) 7 . ? 
O6 Z3SI X4CE 47.50(17) 6_445 5_545 ? 
O5 Z3SI X4CE 133.30(15) 7 5_545 ? 
O8 Z3SI X4CE 112.76(15) 7 5_545 ? 
O9 Z3SI X4CE 61.14(19) . 5_545 ? 
O6 Z3SI X4CA 47.50(17) 6_445 5_545 ? 
O5 Z3SI X4CA 133.30(15) 7 5_545 ? 
O8 Z3SI X4CA 112.76(15) 7 5_545 ? 
O9 Z3SI X4CA 61.14(19) . 5_545 ? 
X4CE Z3SI X4CA 0.0(2) 5_545 5_545 ? 
O6 Z3SI X2CA 67.47(16) 6_445 4_545 ? 
O5 Z3SI X2CA 43.84(13) 7 4_545 ? 
O8 Z3SI X2CA 133.99(14) 7 4_545 ? 
O9 Z3SI X2CA 116.93(8) . 4_545 ? 
X4CE Z3SI X2CA 97.67(4) 5_545 4_545 ? 
X4CA Z3SI X2CA 97.67(4) 5_545 4_545 ? 
O6 Z3SI Y1MG 33.28(16) 6_445 5_545 ? 
O5 Z3SI Y1MG 138.89(15) 7 5_545 ? 
O8 Z3SI Y1MG 101.28(15) 7 5_545 ? 
O9 Z3SI Y1MG 79.76(18) . 5_545 ? 
X4CE Z3SI Y1MG 20.04(11) 5_545 5_545 ? 
X4CA Z3SI Y1MG 20.04(11) 5_545 5_545 ? 
X2CA Z3SI Y1MG 96.11(4) 4_545 5_545 ? 
O6 Z3SI X3CA 60.43(15) 6_445 7_556 ? 
O5 Z3SI X3CA 137.90(15) 7 7_556 ? 
O8 Z3SI X3CA 49.00(14) 7 7_556 ? 
O9 Z3SI X3CA 114.28(10) . 7_556 ? 
X4CE Z3SI X3CA 74.42(10) 5_545 7_556 ? 
X4CA Z3SI X3CA 74.42(10) 5_545 7_556 ? 
X2CA Z3SI X3CA 114.66(5) 4_545 7_556 ? 
Y1MG Z3SI X3CA 56.83(9) 5_545 7_556 ? 
O6 Z3SI X2CA 116.09(16) 6_445 . ? 
O5 Z3SI X2CA 130.01(15) 7 . ? 
O8 Z3SI X2CA 34.83(13) 7 . ? 
O9 Z3SI X2CA 73.43(9) . . ? 
X4CE Z3SI X2CA 92.24(4) 5_545 . ? 
X4CA Z3SI X2CA 92.24(4) 5_545 . ? 
X2CA Z3SI X2CA 168.29(6) 4_545 . ? 
Y1MG Z3SI X2CA 91.07(4) 5_545 . ? 
X3CA Z3SI X2CA 62.11(4) 7_556 . ? 
O6 Z3SI X2CA 122.73(16) 6_445 7 ? 
O5 Z3SI X2CA 36.45(14) 7 7 ? 
O8 Z3SI X2CA 126.49(15) 7 7 ? 
O9 Z3SI X2CA 71.14(9) . 7 ? 
X4CE Z3SI X2CA 112.17(10) 5_545 7 ? 
X4CA Z3SI X2CA 112.17(10) 5_545 7 ? 
X2CA Z3SI X2CA 64.12(4) 4_545 7 ? 
Y1MG Z3SI X2CA 129.38(9) 5_545 7 ? 
X3CA Z3SI X2CA 173.29(6) 7_556 7 ? 
X2CA Z3SI X2CA 117.62(4) . 7 ? 
O11 T1AL O11 136.8(12) . 7 ? 
O11 T1AL O7 100.3(3) . 7 ? 
O11 T1AL O7 106.5(3) 7 7 ? 
O11 T1AL O7 106.5(3) . . ? 
O11 T1AL O7 100.3(3) 7 . ? 
O7 T1AL O7 102.0(9) 7 . ? 
O11 T1AL X3BI 65.5(3) . 9_666 ? 
O11 T1AL X3BI 157.7(9) 7 9_666 ? 
O7 T1AL X3BI 63.2(4) 7 9_666 ? 
O7 T1AL X3BI 65.1(4) . 9_666 ? 
O11 T1AL X3BI 157.7(9) . 15_665 ? 
O11 T1AL X3BI 65.5(3) 7 15_665 ? 
O7 T1AL X3BI 65.1(4) 7 15_665 ? 
O7 T1AL X3BI 63.2(4) . 15_665 ? 
X3BI T1AL X3BI 92.4(7) 9_666 15_665 ? 
O11 T1AL X3CA 157.3(9) . 15 ? 
O11 T1AL X3CA 65.9(3) 7 15 ? 
O7 T1AL X3CA 67.2(4) 7 15 ? 
O7 T1AL X3CA 60.6(4) . 15 ? 
X3BI T1AL X3CA 91.8(6) 9_666 15 ? 
X3BI T1AL X3CA 2.82(8) 15_665 15 ? 
O11 T1AL X3CA 65.9(3) . 9_556 ? 
O11 T1AL X3CA 157.3(9) 7 9_556 ? 
O7 T1AL X3CA 60.6(4) 7 9_556 ? 
O7 T1AL X3CA 67.2(4) . 9_556 ? 
X3BI T1AL X3CA 2.81(8) 9_666 9_556 ? 
X3BI T1AL X3CA 91.8(6) 15_665 9_556 ? 
X3CA T1AL X3CA 91.4(6) 15 9_556 ? 
O11 T1AL Z2SI 93.91(15) . 15 ? 
O11 T1AL Z2SI 90.14(14) 7 15 ? 
O7 T1AL Z2SI 135.5(8) 7 15 ? 
O7 T1AL Z2SI 33.55(13) . 15 ? 
X3BI T1AL Z2SI 85.7(3) 9_666 15 ? 
X3BI T1AL Z2SI 86.6(3) 15_665 15 ? 
X3CA T1AL Z2SI 83.9(3) 15 15 ? 
X3CA T1AL Z2SI 88.5(3) 9_556 15 ? 
O11 T1AL Z2SI 90.14(14) . 9_556 ? 
O11 T1AL Z2SI 93.91(15) 7 9_556 ? 
O7 T1AL Z2SI 33.55(13) 7 9_556 ? 
O7 T1AL Z2SI 135.5(8) . 9_556 ? 
X3BI T1AL Z2SI 86.6(3) 9_666 9_556 ? 
X3BI T1AL Z2SI 85.7(3) 15_665 9_556 ? 
X3CA T1AL Z2SI 88.5(3) 15 9_556 ? 
X3CA T1AL Z2SI 83.9(3) 9_556 9_556 ? 
Z2SI T1AL Z2SI 169.0(7) 15 9_556 ? 
O1 X1CA O1 117.96(17) 2 6_655 ? 
O1 X1CA O1 157.11(17) 2 5 ? 
O1 X1CA O1 67.04(17) 6_655 5 ? 
O1 X1CA O1 67.04(17) 2 1_655 ? 
O1 X1CA O1 157.10(17) 6_655 1_655 ? 
O1 X1CA O1 117.96(17) 5 1_655 ? 
O1 X1CA O2 70.61(12) 2 2 ? 
O1 X1CA O2 75.99(12) 6_655 2 ? 
O1 X1CA O2 90.41(12) 5 2 ? 
O1 X1CA O2 124.54(12) 1_655 2 ? 
O1 X1CA O2 90.41(12) 2 5 ? 
O1 X1CA O2 124.54(12) 6_655 5 ? 
O1 X1CA O2 70.61(12) 5 5 ? 
O1 X1CA O2 75.99(12) 1_655 5 ? 
O2 X1CA O2 70.12(16) 2 5 ? 
O1 X1CA O2 75.99(12) 2 6_655 ? 
O1 X1CA O2 70.61(12) 6_655 6_655 ? 
O1 X1CA O2 124.54(12) 5 6_655 ? 
O1 X1CA O2 90.41(12) 1_655 6_655 ? 
O2 X1CA O2 112.31(16) 2 6_655 ? 
O2 X1CA O2 163.80(16) 5 6_655 ? 
O1 X1CA O2 124.54(12) 2 1_655 ? 
O1 X1CA O2 90.41(12) 6_655 1_655 ? 
O1 X1CA O2 75.99(12) 5 1_655 ? 
O1 X1CA O2 70.61(12) 1_655 1_655 ? 
O2 X1CA O2 163.80(16) 2 1_655 ? 
O2 X1CA O2 112.31(16) 5 1_655 ? 
O2 X1CA O2 70.12(16) 6_655 1_655 ? 
O1 X1CA Z1SI 146.48(8) 2 5_655 ? 
O1 X1CA Z1SI 33.52(8) 6_655 5_655 ? 
O1 X1CA Z1SI 33.52(8) 5 5_655 ? 
O1 X1CA Z1SI 146.48(8) 1_655 5_655 ? 
O2 X1CA Z1SI 81.90(8) 2 5_655 ? 
O2 X1CA Z1SI 98.10(8) 5 5_655 ? 
O2 X1CA Z1SI 98.10(8) 6_655 5_655 ? 
O2 X1CA Z1SI 81.90(8) 1_655 5_655 ? 
O1 X1CA Z1SI 33.52(8) 2 . ? 
O1 X1CA Z1SI 146.48(8) 6_655 . ? 
O1 X1CA Z1SI 146.48(8) 5 . ? 
O1 X1CA Z1SI 33.52(8) 1_655 . ? 
O2 X1CA Z1SI 98.10(8) 2 . ? 
O2 X1CA Z1SI 81.90(8) 5 . ? 
O2 X1CA Z1SI 81.90(8) 6_655 . ? 
O2 X1CA Z1SI 98.10(8) 1_655 . ? 
Z1SI X1CA Z1SI 180.0 5_655 . ? 
O1 X1CA Y3AL 35.44(9) 2 2 ? 
O1 X1CA Y3AL 100.41(9) 6_655 2 ? 
O1 X1CA Y3AL 123.74(9) 5 2 ? 
O1 X1CA Y3AL 94.50(9) 1_655 2 ? 
O2 X1CA Y3AL 35.41(8) 2 2 ? 
O2 X1CA Y3AL 75.27(8) 5 2 ? 
O2 X1CA Y3AL 97.46(8) 6_655 2 ? 
O2 X1CA Y3AL 159.96(8) 1_655 2 ? 
Z1SI X1CA Y3AL 116.20(2) 5_655 2 ? 
Z1SI X1CA Y3AL 63.80(2) . 2 ? 
O1 X1CA Y3FE 35.44(9) 2 2 ? 
O1 X1CA Y3FE 100.41(9) 6_655 2 ? 
O1 X1CA Y3FE 123.74(9) 5 2 ? 
O1 X1CA Y3FE 94.50(9) 1_655 2 ? 
O2 X1CA Y3FE 35.41(8) 2 2 ? 
O2 X1CA Y3FE 75.27(8) 5 2 ? 
O2 X1CA Y3FE 97.46(8) 6_655 2 ? 
O2 X1CA Y3FE 159.96(8) 1_655 2 ? 
Z1SI X1CA Y3FE 116.20(2) 5_655 2 ? 
Z1SI X1CA Y3FE 63.80(2) . 2 ? 
Y3AL X1CA Y3FE 0.00(5) 2 2 ? 
O5 X2CA O8 123.19(13) 5_455 7 ? 
O5 X2CA O3 94.52(13) 5_455 15_556 ? 
O8 X2CA O3 84.27(12) 7 15_556 ? 
O5 X2CA O2 116.26(13) 5_455 . ? 
O8 X2CA O2 110.45(13) 7 . ? 
O3 X2CA O2 124.19(13) 15_556 . ? 
O5 X2CA O5 77.26(14) 5_455 . ? 
O8 X2CA O5 92.60(12) 7 . ? 
O3 X2CA O5 167.75(13) 15_556 . ? 
O2 X2CA O5 67.99(13) . . ? 
O5 X2CA O4 165.11(13) 5_455 . ? 
O8 X2CA O4 67.83(12) 7 . ? 
O3 X2CA O4 75.80(12) 15_556 . ? 
O2 X2CA O4 62.94(12) . . ? 
O5 X2CA O4 113.99(12) . . ? 
O5 X2CA O1 71.83(13) 5_455 5_455 ? 
O8 X2CA O1 153.64(13) 7 5_455 ? 
O3 X2CA O1 72.30(12) 15_556 5_455 ? 
O2 X2CA O1 74.95(12) . 5_455 ? 
O5 X2CA O1 112.80(13) . 5_455 ? 
O4 X2CA O1 94.21(12) . 5_455 ? 
O5 X2CA O6 58.57(12) 5_455 7_545 ? 
O8 X2CA O6 67.76(12) 7 7_545 ? 
O3 X2CA O6 71.00(11) 15_556 7_545 ? 
O2 X2CA O6 164.80(12) . 7_545 ? 
O5 X2CA O6 96.85(12) . 7_545 ? 
O4 X2CA O6 126.17(11) . 7_545 ? 
O1 X2CA O6 113.72(11) 5_455 7_545 ? 
O5 X2CA Z2SI 145.00(10) 5_455 15 ? 
O8 X2CA Z2SI 89.86(10) 7 15 ? 
O3 X2CA Z2SI 100.53(10) 15_556 15 ? 
O2 X2CA Z2SI 31.09(8) . 15 ? 
O5 X2CA Z2SI 91.28(10) . 15 ? 
O4 X2CA Z2SI 31.86(8) . 15 ? 
O1 X2CA Z2SI 82.90(9) 5_455 15 ? 
O6 X2CA Z2SI 156.43(8) 7_545 15 ? 
O5 X2CA Z3SI 28.86(10) 5_455 3_455 ? 
O8 X2CA Z3SI 95.43(10) 7 3_455 ? 
O3 X2CA Z3SI 83.76(9) 15_556 3_455 ? 
O2 X2CA Z3SI 142.54(9) . 3_455 ? 
O5 X2CA Z3SI 84.76(10) . 3_455 ? 
O4 X2CA Z3SI 154.52(9) . 3_455 ? 
O1 X2CA Z3SI 93.89(9) 5_455 3_455 ? 
O6 X2CA Z3SI 29.82(8) 7_545 3_455 ? 
Z2SI X2CA Z3SI 173.52(5) 15 3_455 ? 
O5 X2CA Y3FE 129.21(10) 5_455 15_556 ? 
O8 X2CA Y3FE 76.97(9) 7 15_556 ? 
O3 X2CA Y3FE 37.13(9) 15_556 15_556 ? 
O2 X2CA Y3FE 92.21(9) . 15_556 ? 
O5 X2CA Y3FE 153.09(10) . 15_556 ? 
O4 X2CA Y3FE 39.11(8) . 15_556 ? 
O1 X2CA Y3FE 77.04(9) 5_455 15_556 ? 
O6 X2CA Y3FE 101.80(8) 7_545 15_556 ? 
Z2SI X2CA Y3FE 64.34(4) 15 15_556 ? 
Z3SI X2CA Y3FE 120.51(4) 3_455 15_556 ? 
O5 X2CA Y3AL 129.21(10) 5_455 15_556 ? 
O8 X2CA Y3AL 76.97(9) 7 15_556 ? 
O3 X2CA Y3AL 37.13(9) 15_556 15_556 ? 
O2 X2CA Y3AL 92.21(9) . 15_556 ? 
O5 X2CA Y3AL 153.09(10) . 15_556 ? 
O4 X2CA Y3AL 39.11(8) . 15_556 ? 
O1 X2CA Y3AL 77.04(9) 5_455 15_556 ? 
O6 X2CA Y3AL 101.80(8) 7_545 15_556 ? 
Z2SI X2CA Y3AL 64.34(4) 15 15_556 ? 
Z3SI X2CA Y3AL 120.51(4) 3_455 15_556 ? 
Y3FE X2CA Y3AL 0.000(19) 15_556 15_556 ? 
X3CA X3BI O11 136.6(4) 1_665 9_666 ? 
X3CA X3BI O7 112.0(4) 1_665 15_666 ? 
O11 X3BI O7 78.19(16) 9_666 15_666 ? 
X3CA X3BI T1AL 163.2(4) 1_665 9_666 ? 
O11 X3BI T1AL 43.4(4) 9_666 9_666 ? 
O7 X3BI T1AL 51.9(2) 15_666 9_666 ? 
X3CA X3BI O7 139.9(4) 1_665 9_666 ? 
O11 X3BI O7 80.93(17) 9_666 9_666 ? 
O7 X3BI O7 85.12(18) 15_666 9_666 ? 
T1AL X3BI O7 51.2(2) 9_666 9_666 ? 
X3CA X3BI O3 88.8(4) 1_665 9_666 ? 
O11 X3BI O3 72.24(14) 9_666 9_666 ? 
O7 X3BI O3 150.36(18) 15_666 9_666 ? 
T1AL X3BI O3 104.5(3) 9_666 9_666 ? 
O7 X3BI O3 92.20(15) 9_666 9_666 ? 
X3CA X3BI O8 72.5(4) 1_665 1_666 ? 
O11 X3BI O8 65.38(13) 9_666 1_666 ? 
O7 X3BI O8 89.13(14) 15_666 1_666 ? 
T1AL X3BI O8 100.3(3) 9_666 1_666 ? 
O7 X3BI O8 146.28(17) 9_666 1_666 ? 
O3 X3BI O8 76.85(12) 9_666 1_666 ? 
X3CA X3BI O7 72.7(4) 1_665 14_666 ? 
O11 X3BI O7 124.53(16) 9_666 14_666 ? 
O7 X3BI O7 143.6(2) 15_666 14_666 ? 
T1AL X3BI O7 122.50(15) 9_666 14_666 ? 
O7 X3BI O7 72.83(16) 9_666 14_666 ? 
O3 X3BI O7 61.21(13) 9_666 14_666 ? 
O8 X3BI O7 125.03(14) 1_666 14_666 ? 
X3CA X3BI Z2SI 81.0(4) 1_665 4_655 ? 
O11 X3BI Z2SI 97.69(12) 9_666 4_655 ? 
O7 X3BI Z2SI 165.05(15) 15_666 4_655 ? 
T1AL X3BI Z2SI 115.64(14) 9_666 4_655 ? 
O7 X3BI Z2SI 80.02(12) 9_666 4_655 ? 
O3 X3BI Z2SI 30.34(9) 9_666 4_655 ? 
O8 X3BI Z2SI 102.31(10) 1_666 4_655 ? 
O7 X3BI Z2SI 30.94(9) 14_666 4_655 ? 
X3CA X3BI Y3FE 122.3(4) 1_665 9_666 ? 
O11 X3BI Y3FE 35.55(10) 9_666 9_666 ? 
O7 X3BI Y3FE 113.04(15) 15_666 9_666 ? 
T1AL X3BI Y3FE 67.9(3) 9_666 9_666 ? 
O7 X3BI Y3FE 77.85(12) 9_666 9_666 ? 
O3 X3BI Y3FE 38.14(9) 9_666 9_666 ? 
O8 X3BI Y3FE 73.98(9) 1_666 9_666 ? 
O7 X3BI Y3FE 90.63(10) 14_666 9_666 ? 
Z2SI X3BI Y3FE 62.20(5) 4_655 9_666 ? 
X3CA X3BI Y3AL 122.3(4) 1_665 9_666 ? 
O11 X3BI Y3AL 35.55(10) 9_666 9_666 ? 
O7 X3BI Y3AL 113.04(15) 15_666 9_666 ? 
T1AL X3BI Y3AL 67.9(3) 9_666 9_666 ? 
O7 X3BI Y3AL 77.85(12) 9_666 9_666 ? 
O3 X3BI Y3AL 38.14(9) 9_666 9_666 ? 
O8 X3BI Y3AL 73.98(9) 1_666 9_666 ? 
O7 X3BI Y3AL 90.63(10) 14_666 9_666 ? 
Z2SI X3BI Y3AL 62.20(5) 4_655 9_666 ? 
Y3FE X3BI Y3AL 0.00(4) 9_666 9_666 ? 
X3CA X3BI X3BI 130.6(4) 1_665 7_556 ? 
O11 X3BI X3BI 87.13(11) 9_666 7_556 ? 
O7 X3BI X3BI 44.47(12) 15_666 7_556 ? 
T1AL X3BI X3BI 43.8(3) 9_666 7_556 ? 
O7 X3BI X3BI 43.06(11) 9_666 7_556 ? 
O3 X3BI X3BI 133.89(14) 9_666 7_556 ? 
O8 X3BI X3BI 131.24(11) 1_666 7_556 ? 
O7 X3BI X3BI 103.70(12) 14_666 7_556 ? 
Z2SI X3BI X3BI 121.52(10) 4_655 7_556 ? 
Y3FE X3BI X3BI 106.82(6) 9_666 7_556 ? 
Y3AL X3BI X3BI 106.82(6) 9_666 7_556 ? 
O6 X3CA O3 81.10(14) 1_456 9_556 ? 
O6 X3CA O7 136.88(16) 1_456 15_556 ? 
O3 X3CA O7 133.38(16) 9_556 15_556 ? 
O6 X3CA O11 129.61(14) 1_456 9_556 ? 
O3 X3CA O11 65.97(12) 9_556 9_556 ? 
O7 X3CA O11 67.96(14) 15_556 9_556 ? 
O6 X3CA O10 76.2(3) 1_456 1_445 ? 
O3 X3CA O10 140.34(11) 9_556 1_445 ? 
O7 X3CA O10 83.64(14) 15_556 1_445 ? 
O11 X3CA O10 150.81(19) 9_556 1_445 ? 
O6 X3CA O8 74.49(13) 1_456 1_556 ? 
O3 X3CA O8 78.20(12) 9_556 1_556 ? 
O7 X3CA O8 87.08(13) 15_556 1_556 ? 
O11 X3CA O8 62.58(11) 9_556 1_556 ? 
O10 X3CA O8 124.7(3) 1_445 1_556 ? 
O6 X3CA O7 77.44(14) 1_456 14_556 ? 
O3 X3CA O7 62.28(13) 9_556 14_556 ? 
O7 X3CA O7 136.6(2) 15_556 14_556 ? 
O11 X3CA O7 114.68(14) 9_556 14_556 ? 
O10 X3CA O7 81.16(13) 1_445 14_556 ? 
O8 X3CA O7 134.30(14) 1_556 14_556 ? 
O6 X3CA O7 146.35(14) 1_456 9_556 ? 
O3 X3CA O7 83.05(13) 9_556 9_556 ? 
O7 X3CA O7 73.55(17) 15_556 9_556 ? 
O11 X3CA O7 67.89(14) 9_556 9_556 ? 
O10 X3CA O7 98.4(3) 1_445 9_556 ? 
O8 X3CA O7 130.46(15) 1_556 9_556 ? 
O7 X3CA O7 68.92(15) 14_556 9_556 ? 
O6 X3CA T1AL 165.6(3) 1_456 9_556 ? 
O3 X3CA T1AL 91.5(2) 9_556 9_556 ? 
O7 X3CA T1AL 44.57(17) 15_556 9_556 ? 
O11 X3CA T1AL 36.3(3) 9_556 9_556 ? 
O10 X3CA T1AL 116.5(3) 1_445 9_556 ? 
O8 X3CA T1AL 91.9(3) 1_556 9_556 ? 
O7 X3CA T1AL 110.18(14) 14_556 9_556 ? 
O7 X3CA T1AL 43.02(18) 9_556 9_556 ? 
O6 X3CA O6 66.16(16) 1_456 3_446 ? 
O3 X3CA O6 129.55(13) 9_556 3_446 ? 
O7 X3CA O6 71.04(13) 15_556 3_446 ? 
O11 X3CA O6 106.66(12) 9_556 3_446 ? 
O10 X3CA O6 68.2(2) 1_445 3_446 ? 
O8 X3CA O6 57.24(11) 1_556 3_446 ? 
O7 X3CA O6 136.63(15) 14_556 3_446 ? 
O7 X3CA O6 143.23(13) 9_556 3_446 ? 
T1AL X3CA O6 110.75(10) 9_556 3_446 ? 
O6 X3CA Y1MG 41.61(12) 1_456 1_446 ? 
O3 X3CA Y1MG 122.70(13) 9_556 1_446 ? 
O7 X3CA Y1MG 99.47(12) 15_556 1_446 ? 
O11 X3CA Y1MG 145.47(12) 9_556 1_446 ? 
O10 X3CA Y1MG 43.3(3) 1_445 1_446 ? 
O8 X3CA Y1MG 85.50(12) 1_556 1_446 ? 
O7 X3CA Y1MG 96.68(11) 14_556 1_446 ? 
O7 X3CA Y1MG 141.64(14) 9_556 1_446 ? 
T1AL X3CA Y1MG 144.04(15) 9_556 1_446 ? 
O6 X3CA Y1MG 40.10(9) 3_446 1_446 ? 
O6 X3CA Y1MN 41.61(12) 1_456 1_446 ? 
O3 X3CA Y1MN 122.70(13) 9_556 1_446 ? 
O7 X3CA Y1MN 99.47(12) 15_556 1_446 ? 
O11 X3CA Y1MN 145.47(12) 9_556 1_446 ? 
O10 X3CA Y1MN 43.3(3) 1_445 1_446 ? 
O8 X3CA Y1MN 85.50(12) 1_556 1_446 ? 
O7 X3CA Y1MN 96.68(11) 14_556 1_446 ? 
O7 X3CA Y1MN 141.64(14) 9_556 1_446 ? 
T1AL X3CA Y1MN 144.04(15) 9_556 1_446 ? 
O6 X3CA Y1MN 40.10(9) 3_446 1_446 ? 
Y1MG X3CA Y1MN 0.0 1_446 1_446 ? 
Y1MN X4CA O6 64.52(15) . 2_655 ? 
Y1MN X4CA O6 64.52(15) . 3 ? 
O6 X4CA O6 79.34(12) 2_655 3 ? 
Y1MN X4CA O6 64.52(15) . 4_665 ? 
O6 X4CA O6 79.34(12) 2_655 4_665 ? 
O6 X4CA O6 129.0(3) 3 4_665 ? 
Y1MN X4CA O6 64.52(15) . 1_565 ? 
O6 X4CA O6 129.0(3) 2_655 1_565 ? 
O6 X4CA O6 79.34(12) 3 1_565 ? 
O6 X4CA O6 79.34(12) 4_665 1_565 ? 
Y1MN X4CA X4CE 179.998(1) . 5_655 ? 
O6 X4CA X4CE 115.48(15) 2_655 5_655 ? 
O6 X4CA X4CE 115.48(15) 3 5_655 ? 
O6 X4CA X4CE 115.48(15) 4_665 5_655 ? 
O6 X4CA X4CE 115.48(15) 1_565 5_655 ? 
Y1MN X4CA X4CA 179.998(1) . 5_655 ? 
O6 X4CA X4CA 115.48(15) 2_655 5_655 ? 
O6 X4CA X4CA 115.48(15) 3 5_655 ? 
O6 X4CA X4CA 115.48(15) 4_665 5_655 ? 
O6 X4CA X4CA 115.48(15) 1_565 5_655 ? 
X4CE X4CA X4CA 0.000(1) 5_655 5_655 ? 
Y1MN X4CA O9 118.65(11) . 3_565 ? 
O6 X4CA O9 63.44(10) 2_655 3_565 ? 
O6 X4CA O9 76.00(11) 3 3_565 ? 
O6 X4CA O9 130.87(10) 4_665 3_565 ? 
O6 X4CA O9 149.26(10) 1_565 3_565 ? 
X4CE X4CA O9 61.35(11) 5_655 3_565 ? 
X4CA X4CA O9 61.35(11) 5_655 3_565 ? 
Y1MN X4CA O9 118.65(11) . 1_665 ? 
O6 X4CA O9 130.87(10) 2_655 1_665 ? 
O6 X4CA O9 63.44(10) 3 1_665 ? 
O6 X4CA O9 149.26(10) 4_665 1_665 ? 
O6 X4CA O9 76.00(11) 1_565 1_665 ? 
X4CE X4CA O9 61.35(11) 5_655 1_665 ? 
X4CA X4CA O9 61.35(11) 5_655 1_665 ? 
O9 X4CA O9 76.71(10) 3_565 1_665 ? 
Y1MN X4CA O9 118.65(11) . 2 ? 
O6 X4CA O9 76.00(11) 2_655 2 ? 
O6 X4CA O9 149.26(10) 3 2 ? 
O6 X4CA O9 63.44(10) 4_665 2 ? 
O6 X4CA O9 130.87(10) 1_565 2 ? 
X4CE X4CA O9 61.35(11) 5_655 2 ? 
X4CA X4CA O9 61.35(11) 5_655 2 ? 
O9 X4CA O9 76.71(10) 3_565 2 ? 
O9 X4CA O9 122.7(2) 1_665 2 ? 
Y1MN X4CA O9 118.65(11) . 4_655 ? 
O6 X4CA O9 149.26(10) 2_655 4_655 ? 
O6 X4CA O9 130.87(10) 3 4_655 ? 
O6 X4CA O9 76.00(11) 4_665 4_655 ? 
O6 X4CA O9 63.44(10) 1_565 4_655 ? 
X4CE X4CA O9 61.35(11) 5_655 4_655 ? 
X4CA X4CA O9 61.35(11) 5_655 4_655 ? 
O9 X4CA O9 122.7(2) 3_565 4_655 ? 
O9 X4CA O9 76.71(10) 1_665 4_655 ? 
O9 X4CA O9 76.71(10) 2 4_655 ? 
X4CA Y1MN O6 86.72(19) . 2_655 ? 
X4CA Y1MN O6 86.72(19) . 3 ? 
O6 Y1MN O6 89.81(2) 2_655 3 ? 
X4CA Y1MN O6 86.72(19) . 4_665 ? 
O6 Y1MN O6 89.81(2) 2_655 4_665 ? 
O6 Y1MN O6 173.4(4) 3 4_665 ? 
X4CA Y1MN O6 86.72(19) . 1_565 ? 
O6 Y1MN O6 173.4(4) 2_655 1_565 ? 
O6 Y1MN O6 89.81(2) 3 1_565 ? 
O6 Y1MN O6 89.81(2) 4_665 1_565 ? 
X4CA Y1MN O10 179.998(2) . 1_554 ? 
O6 Y1MN O10 93.28(19) 2_655 1_554 ? 
O6 Y1MN O10 93.28(19) 3 1_554 ? 
O6 Y1MN O10 93.28(19) 4_665 1_554 ? 
O6 Y1MN O10 93.28(19) 1_565 1_554 ? 
X4CA Y1MN X3CA 125.28(9) . 2_554 ? 
O6 Y1MN X3CA 50.71(13) 2_655 2_554 ? 
O6 Y1MN X3CA 120.16(17) 3 2_554 ? 
O6 Y1MN X3CA 64.13(13) 4_665 2_554 ? 
O6 Y1MN X3CA 134.4(2) 1_565 2_554 ? 
O10 Y1MN X3CA 54.72(9) 1_554 2_554 ? 
X4CA Y1MN X3CA 125.28(9) . 4_654 ? 
O6 Y1MN X3CA 120.16(17) 2_655 4_654 ? 
O6 Y1MN X3CA 134.4(2) 3 4_654 ? 
O6 Y1MN X3CA 50.71(13) 4_665 4_654 ? 
O6 Y1MN X3CA 64.13(13) 1_565 4_654 ? 
O10 Y1MN X3CA 54.72(9) 1_554 4_654 ? 
X3CA Y1MN X3CA 70.51(9) 2_554 4_654 ? 
X4CA Y1MN X3CA 125.28(9) . 3_564 ? 
O6 Y1MN X3CA 64.13(13) 2_655 3_564 ? 
O6 Y1MN X3CA 50.71(13) 3 3_564 ? 
O6 Y1MN X3CA 134.4(2) 4_665 3_564 ? 
O6 Y1MN X3CA 120.16(17) 1_565 3_564 ? 
O10 Y1MN X3CA 54.72(9) 1_554 3_564 ? 
X3CA Y1MN X3CA 70.51(9) 2_554 3_564 ? 
X3CA Y1MN X3CA 109.44(19) 4_654 3_564 ? 
X4CA Y1MN X3CA 125.28(9) . 1_664 ? 
O6 Y1MN X3CA 134.4(2) 2_655 1_664 ? 
O6 Y1MN X3CA 64.13(13) 3 1_664 ? 
O6 Y1MN X3CA 120.16(17) 4_665 1_664 ? 
O6 Y1MN X3CA 50.71(13) 1_565 1_664 ? 
O10 Y1MN X3CA 54.72(9) 1_554 1_664 ? 
X3CA Y1MN X3CA 109.44(19) 2_554 1_664 ? 
X3CA Y1MN X3CA 70.51(9) 4_654 1_664 ? 
X3CA Y1MN X3CA 70.51(9) 3_564 1_664 ? 
X4CA Y1MN X4CA 0.0 . 5_655 ? 
O6 Y1MN X4CA 86.72(19) 2_655 5_655 ? 
O6 Y1MN X4CA 86.72(19) 3 5_655 ? 
O6 Y1MN X4CA 86.72(19) 4_665 5_655 ? 
O6 Y1MN X4CA 86.72(19) 1_565 5_655 ? 
O10 Y1MN X4CA 179.997(1) 1_554 5_655 ? 
X3CA Y1MN X4CA 125.28(9) 2_554 5_655 ? 
X3CA Y1MN X4CA 125.28(9) 4_654 5_655 ? 
X3CA Y1MN X4CA 125.28(9) 3_564 5_655 ? 
X3CA Y1MN X4CA 125.28(9) 1_664 5_655 ? 
O11 Y2AL O11 180.00(10) 9 . ? 
O11 Y2AL O8 90.57(15) 9 9 ? 
O11 Y2AL O8 89.43(15) . 9 ? 
O11 Y2AL O8 89.43(15) 9 . ? 
O11 Y2AL O8 90.57(15) . . ? 
O8 Y2AL O8 180.0 9 . ? 
O11 Y2AL O4 96.98(14) 9 15 ? 
O11 Y2AL O4 83.02(14) . 15 ? 
O8 Y2AL O4 88.33(14) 9 15 ? 
O8 Y2AL O4 91.67(14) . 15 ? 
O11 Y2AL O4 83.02(14) 9 7 ? 
O11 Y2AL O4 96.98(14) . 7 ? 
O8 Y2AL O4 91.67(14) 9 7 ? 
O8 Y2AL O4 88.33(14) . 7 ? 
O4 Y2AL O4 180.00(10) 15 7 ? 
O11 Y2AL Y3AL 140.73(11) 9 . ? 
O11 Y2AL Y3AL 39.27(11) . . ? 
O8 Y2AL Y3AL 91.90(10) 9 . ? 
O8 Y2AL Y3AL 88.10(10) . . ? 
O4 Y2AL Y3AL 43.97(10) 15 . ? 
O4 Y2AL Y3AL 136.03(10) 7 . ? 
O11 Y2AL Y3AL 39.27(11) 9 9 ? 
O11 Y2AL Y3AL 140.73(11) . 9 ? 
O8 Y2AL Y3AL 88.10(10) 9 9 ? 
O8 Y2AL Y3AL 91.90(10) . 9 ? 
O4 Y2AL Y3AL 136.03(10) 15 9 ? 
O4 Y2AL Y3AL 43.97(10) 7 9 ? 
Y3AL Y2AL Y3AL 180.0 . 9 ? 
O11 Y2AL X3BI 142.04(12) 9 9_666 ? 
O11 Y2AL X3BI 37.96(12) . 9_666 ? 
O8 Y2AL X3BI 53.23(12) 9 9_666 ? 
O8 Y2AL X3BI 126.77(12) . 9_666 ? 
O4 Y2AL X3BI 93.28(11) 15 9_666 ? 
O4 Y2AL X3BI 86.72(11) 7 9_666 ? 
Y3AL Y2AL X3BI 61.42(4) . 9_666 ? 
Y3AL Y2AL X3BI 118.58(4) 9 9_666 ? 
O11 Y2AL X3BI 37.96(12) 9 1_444 ? 
O11 Y2AL X3BI 142.04(12) . 1_444 ? 
O8 Y2AL X3BI 126.77(12) 9 1_444 ? 
O8 Y2AL X3BI 53.23(12) . 1_444 ? 
O4 Y2AL X3BI 86.72(11) 15 1_444 ? 
O4 Y2AL X3BI 93.28(11) 7 1_444 ? 
Y3AL Y2AL X3BI 118.58(4) . 1_444 ? 
Y3AL Y2AL X3BI 61.42(4) 9 1_444 ? 
X3BI Y2AL X3BI 180.0 9_666 1_444 ? 
O11 Y2AL X2CA 95.63(11) 9 15 ? 
O11 Y2AL X2CA 84.37(11) . 15 ? 
O8 Y2AL X2CA 42.14(10) 9 15 ? 
O8 Y2AL X2CA 137.86(10) . 15 ? 
O4 Y2AL X2CA 46.20(10) 15 15 ? 
O4 Y2AL X2CA 133.80(10) 7 15 ? 
Y3AL Y2AL X2CA 62.25(3) . 15 ? 
Y3AL Y2AL X2CA 117.75(3) 9 15 ? 
X3BI Y2AL X2CA 66.34(4) 9_666 15 ? 
X3BI Y2AL X2CA 113.66(4) 1_444 15 ? 
O11 Y2AL X2CA 84.37(11) 9 7 ? 
O11 Y2AL X2CA 95.63(11) . 7 ? 
O8 Y2AL X2CA 137.86(10) 9 7 ? 
O8 Y2AL X2CA 42.14(10) . 7 ? 
O4 Y2AL X2CA 133.80(10) 15 7 ? 
O4 Y2AL X2CA 46.20(10) 7 7 ? 
Y3AL Y2AL X2CA 117.75(3) . 7 ? 
Y3AL Y2AL X2CA 62.25(3) 9 7 ? 
X3BI Y2AL X2CA 113.66(4) 9_666 7 ? 
X3BI Y2AL X2CA 66.34(4) 1_444 7 ? 
X2CA Y2AL X2CA 180.000(16) 15 7 ? 
O2 Y3AL O11 98.04(16) . . ? 
O2 Y3AL O1 93.66(16) . . ? 
O11 Y3AL O1 168.26(16) . . ? 
O2 Y3AL O3 92.76(16) . . ? 
O11 Y3AL O3 86.96(15) . . ? 
O1 Y3AL O3 91.54(15) . . ? 
O2 Y3AL O5 87.95(16) . . ? 
O11 Y3AL O5 89.75(15) . . ? 
O1 Y3AL O5 91.64(15) . . ? 
O3 Y3AL O5 176.69(15) . . ? 
O2 Y3AL O4 172.73(16) . 15 ? 
O11 Y3AL O4 78.27(14) . 15 ? 
O1 Y3AL O4 90.20(15) . 15 ? 
O3 Y3AL O4 93.29(15) . 15 ? 
O5 Y3AL O4 85.78(15) . 15 ? 
O2 Y3AL Y2AL 134.97(12) . . ? 
O11 Y3AL Y2AL 37.91(10) . . ? 
O1 Y3AL Y2AL 130.72(12) . . ? 
O3 Y3AL Y2AL 93.12(11) . . ? 
O5 Y3AL Y2AL 84.10(11) . . ? 
O4 Y3AL Y2AL 40.57(10) 15 . ? 
O2 Y3AL X3BI 87.60(12) . 9_666 ? 
O11 Y3AL X3BI 40.86(11) . 9_666 ? 
O1 Y3AL X3BI 139.46(12) . 9_666 ? 
O3 Y3AL X3BI 47.96(11) . 9_666 ? 
O5 Y3AL X3BI 128.88(12) . 9_666 ? 
O4 Y3AL X3BI 93.46(11) 15 9_666 ? 
Y2AL Y3AL X3BI 64.56(4) . 9_666 ? 
O2 Y3AL X1CA 49.75(11) . 1_455 ? 
O11 Y3AL X1CA 147.18(11) . 1_455 ? 
O1 Y3AL X1CA 44.26(11) . 1_455 ? 
O3 Y3AL X1CA 88.44(11) . 1_455 ? 
O5 Y3AL X1CA 94.48(11) . 1_455 ? 
O4 Y3AL X1CA 134.46(11) 15 1_455 ? 
Y2AL Y3AL X1CA 174.85(5) . 1_455 ? 
X3BI Y3AL X1CA 119.74(5) 9_666 1_455 ? 
O2 Y3AL X2CA 138.40(12) . 15 ? 
O11 Y3AL X2CA 85.41(11) . 15 ? 
O1 Y3AL X2CA 85.20(11) . 15 ? 
O3 Y3AL X2CA 45.83(10) . 15 ? 
O5 Y3AL X2CA 133.63(12) . 15 ? 
O4 Y3AL X2CA 48.07(10) 15 15 ? 
Y2AL Y3AL X2CA 64.49(3) . 15 ? 
X3BI Y3AL X2CA 68.14(5) 9_666 15 ? 
X1CA Y3AL X2CA 113.70(4) 1_455 15 ? 
O2 Y3AL X2CA 95.48(12) . 5_455 ? 
O11 Y3AL X2CA 130.80(12) . 5_455 ? 
O1 Y3AL X2CA 48.26(11) . 5_455 ? 
O3 Y3AL X2CA 139.32(11) . 5_455 ? 
O5 Y3AL X2CA 43.72(11) . 5_455 ? 
O4 Y3AL X2CA 82.51(10) 15 5_455 ? 
Y2AL Y3AL X2CA 108.23(4) . 5_455 ? 
X3BI Y3AL X2CA 171.62(6) 9_666 5_455 ? 
X1CA Y3AL X2CA 67.70(3) 1_455 5_455 ? 
X2CA Y3AL X2CA 113.47(4) 15 5_455 ? 
O2 Y3AL X2CA 43.49(11) . . ? 
O11 Y3AL X2CA 95.52(11) . . ? 
O1 Y3AL X2CA 93.62(11) . . ? 
O3 Y3AL X2CA 136.17(11) . . ? 
O5 Y3AL X2CA 44.45(11) . . ? 
O4 Y3AL X2CA 130.14(11) 15 . ? 
Y2AL Y3AL X2CA 115.18(4) . . ? 
X3BI Y3AL X2CA 113.83(6) 9_666 . ? 
X1CA Y3AL X2CA 66.43(3) 1_455 . ? 
X2CA Y3AL X2CA 177.78(5) 15 . ? 
X2CA Y3AL X2CA 64.42(4) 5_455 . ? 
Z1SI O1 Y3AL 135.6(2) 1_455 . ? 
Z1SI O1 X1CA 94.46(15) 1_455 1_455 ? 
Y3AL O1 X1CA 100.30(15) . 1_455 ? 
Z1SI O1 X2CA 122.42(18) 1_455 5_455 ? 
Y3AL O1 X2CA 96.22(14) . 5_455 ? 
X1CA O1 X2CA 99.41(13) 1_455 5_455 ? 
Z2SI O2 Y3AL 130.7(2) 15 . ? 
Z2SI O2 X2CA 98.93(16) 15 . ? 
Y3AL O2 X2CA 103.64(16) . . ? 
Z2SI O2 X1CA 125.64(19) 15 1_455 ? 
Y3AL O2 X1CA 94.84(14) . 1_455 ? 
X2CA O2 X1CA 96.14(13) . 1_455 ? 
Z2SI O4 Y2AL 128.9(2) 15 7 ? 
Z2SI O4 Y3FE 131.8(2) 15 15_556 ? 
Y2AL O4 Y3FE 95.46(14) 7 15_556 ? 
Z2SI O4 Y3AL 131.8(2) 15 15_556 ? 
Y2AL O4 Y3AL 95.46(14) 7 15_556 ? 
Y3FE O4 Y3AL 0.00(6) 15_556 15_556 ? 
Z2SI O4 X2CA 97.14(16) 15 . ? 
Y2AL O4 X2CA 98.83(14) 7 . ? 
Y3FE O4 X2CA 92.82(14) 15_556 . ? 
Y3AL O4 X2CA 92.82(14) 15_556 . ? 
Z2SI O3 Y3AL 130.7(2) 12_566 . ? 
Z2SI O3 X2CA 125.30(19) 12_566 15 ? 
Y3AL O3 X2CA 97.04(14) . 15 ? 
Z2SI O3 X3BI 101.52(18) 12_566 9_666 ? 
Y3AL O3 X3BI 93.90(15) . 9_666 ? 
X2CA O3 X3BI 99.61(14) 15 9_666 ? 
Z2SI O3 X3CA 98.35(17) 12_566 9_556 ? 
Y3AL O3 X3CA 103.57(15) . 9_556 ? 
X2CA O3 X3CA 93.32(13) 15 9_556 ? 
X3BI O3 X3CA 10.88(6) 9_666 9_556 ? 
Z3SI O5 Y3AL 126.0(2) 7 . ? 
Z3SI O5 X2CA 107.30(19) 7 5_455 ? 
Y3AL O5 X2CA 99.73(16) . 5_455 ? 
Z3SI O5 X2CA 120.3(2) 7 . ? 
Y3AL O5 X2CA 100.42(16) . . ? 
X2CA O5 X2CA 97.93(13) 5_455 . ? 
Z3SI O6 Y1MG 121.5(2) 6_645 1_545 ? 
Z3SI O6 Y1MN 121.5(2) 6_645 1_545 ? 
Y1MG O6 Y1MN 0.0(3) 1_545 1_545 ? 
Z3SI O6 X4CE 101.3(2) 6_645 1_545 ? 
Y1MG O6 X4CE 28.75(17) 1_545 1_545 ? 
Y1MN O6 X4CE 28.75(17) 1_545 1_545 ? 
Z3SI O6 X4CA 101.3(2) 6_645 1_545 ? 
Y1MG O6 X4CA 28.75(17) 1_545 1_545 ? 
Y1MN O6 X4CA 28.75(17) 1_545 1_545 ? 
X4CE O6 X4CA 0.0(2) 1_545 1_545 ? 
Z3SI O6 X3CA 148.4(2) 6_645 1_654 ? 
Y1MG O6 X3CA 87.68(19) 1_545 1_654 ? 
Y1MN O6 X3CA 87.68(19) 1_545 1_654 ? 
X4CE O6 X3CA 110.26(18) 1_545 1_654 ? 
X4CA O6 X3CA 110.26(18) 1_545 1_654 ? 
Z3SI O6 X3CA 90.62(17) 6_645 4_644 ? 
Y1MG O6 X3CA 75.76(17) 1_545 4_644 ? 
Y1MN O6 X3CA 75.76(17) 1_545 4_644 ? 
X4CE O6 X3CA 95.57(17) 1_545 4_644 ? 
X4CA O6 X3CA 95.57(17) 1_545 4_644 ? 
X3CA O6 X3CA 84.86(13) 1_654 4_644 ? 
Z3SI O6 X2CA 82.71(17) 6_645 7_655 ? 
Y1MG O6 X2CA 141.13(18) 1_545 7_655 ? 
Y1MN O6 X2CA 141.13(18) 1_545 7_655 ? 
X4CE O6 X2CA 125.82(17) 1_545 7_655 ? 
X4CA O6 X2CA 125.82(17) 1_545 7_655 ? 
X3CA O6 X2CA 80.29(12) 1_654 7_655 ? 
X3CA O6 X2CA 138.60(15) 4_644 7_655 ? 
Z2SI O7 T1AL 104.5(5) 15 . ? 
Z2SI O7 X3BI 132.0(2) 15 15_665 ? 
T1AL O7 X3BI 64.8(3) . 15_665 ? 
Z2SI O7 X3BI 126.1(2) 15 9_666 ? 
T1AL O7 X3BI 63.7(3) . 9_666 ? 
X3BI O7 X3BI 92.47(16) 15_665 9_666 ? 
Z2SI O7 X3CA 130.8(2) 15 15 ? 
T1AL O7 X3CA 74.9(3) . 15 ? 
X3BI O7 X3CA 10.07(6) 15_665 15 ? 
X3BI O7 X3CA 98.37(16) 9_666 15 ? 
Z2SI O7 X3CA 93.53(19) 15 14_565 ? 
T1AL O7 X3CA 161.7(5) . 14_565 ? 
X3BI O7 X3CA 100.99(18) 15_665 14_565 ? 
X3BI O7 X3CA 107.69(17) 9_666 14_565 ? 
X3CA O7 X3CA 91.38(17) 15 14_565 ? 
Z2SI O7 X3BI 91.59(18) 15 14_655 ? 
T1AL O7 X3BI 162.5(4) . 14_655 ? 
X3BI O7 X3BI 109.2(2) 15_665 14_655 ? 
X3BI O7 X3BI 101.33(16) 9_666 14_655 ? 
X3CA O7 X3BI 99.90(17) 15 14_655 ? 
X3CA O7 X3BI 9.85(5) 14_565 14_655 ? 
Z2SI O7 X3CA 127.9(2) 15 9_556 ? 
T1AL O7 X3CA 69.8(3) . 9_556 ? 
X3BI O7 X3CA 93.79(15) 15_665 9_556 ? 
X3BI O7 X3CA 6.41(7) 9_666 9_556 ? 
X3CA O7 X3CA 98.75(15) 15 9_556 ? 
X3CA O7 X3CA 101.29(15) 14_565 9_556 ? 
X3BI O7 X3CA 94.99(14) 14_655 9_556 ? 
Z3SI O8 Y2AL 125.9(2) 7 . ? 
Z3SI O8 X2CA 121.72(19) 7 7 ? 
Y2AL O8 X2CA 105.00(15) . 7 ? 
Z3SI O8 X3CA 102.47(18) 7 1_554 ? 
Y2AL O8 X3CA 102.13(15) . 1_554 ? 
X2CA O8 X3CA 91.32(12) 7 1_554 ? 
Z3SI O8 X3BI 108.99(18) 7 1_444 ? 
Y2AL O8 X3BI 92.27(14) . 1_444 ? 
X2CA O8 X3BI 93.79(13) 7 1_444 ? 
X3CA O8 X3BI 9.87(5) 1_554 1_444 ? 
Z3SI O9 Z3SI 136.9(3) . 7 ? 
Z3SI O9 X4CE 135.4(2) . 1_445 ? 
Z3SI O9 X4CE 86.11(15) 7 1_445 ? 
Z3SI O9 X4CA 135.4(2) . 1_445 ? 
Z3SI O9 X4CA 86.11(15) 7 1_445 ? 
X4CE O9 X4CA 0.0(2) 1_445 1_445 ? 
Z3SI O9 X4CE 86.11(15) . 5_545 ? 
Z3SI O9 X4CE 135.4(2) 7 5_545 ? 
X4CE O9 X4CE 57.3(2) 1_445 5_545 ? 
X4CA O9 X4CE 57.3(2) 1_445 5_545 ? 
Z3SI O9 X4CA 86.11(15) . 5_545 ? 
Z3SI O9 X4CA 135.4(2) 7 5_545 ? 
X4CE O9 X4CA 57.3(2) 1_445 5_545 ? 
X4CA O9 X4CA 57.3(2) 1_445 5_545 ? 
X4CE O9 X4CA 0.0 5_545 5_545 ? 
Y1MG O10 Y1MN 0.000(1) 1_556 1_556 ? 
Y1MG O10 X3CA 82.0(3) 1_556 2 ? 
Y1MN O10 X3CA 82.0(3) 1_556 2 ? 
Y1MG O10 X3CA 82.0(3) 1_556 4_655 ? 
Y1MN O10 X3CA 82.0(3) 1_556 4_655 ? 
X3CA O10 X3CA 88.88(7) 2 4_655 ? 
Y1MG O10 X3CA 82.0(3) 1_556 3_565 ? 
Y1MN O10 X3CA 82.0(3) 1_556 3_565 ? 
X3CA O10 X3CA 88.88(7) 2 3_565 ? 
X3CA O10 X3CA 164.0(5) 4_655 3_565 ? 
Y1MG O10 X3CA 82.0(3) 1_556 1_665 ? 
Y1MN O10 X3CA 82.0(3) 1_556 1_665 ? 
X3CA O10 X3CA 164.0(5) 2 1_665 ? 
X3CA O10 X3CA 88.89(7) 4_655 1_665 ? 
X3CA O10 X3CA 88.88(7) 3_565 1_665 ? 
T1AL O11 Y2AL 131.1(2) . . ? 
T1AL O11 Y3AL 125.0(2) . . ? 
Y2AL O11 Y3AL 102.83(16) . . ? 
T1AL O11 X3BI 71.2(6) . 9_666 ? 
Y2AL O11 X3BI 110.00(17) . 9_666 ? 
Y3AL O11 X3BI 103.59(16) . 9_666 ? 
T1AL O11 X3CA 77.7(6) . 9_556 ? 
Y2AL O11 X3CA 103.60(15) . 9_556 ? 
Y3AL O11 X3CA 102.46(15) . 9_556 ? 
X3BI O11 X3CA 7.18(7) 9_666 9_556 ? 
 
_diffrn_measured_fraction_theta_max    0.995 
_diffrn_reflns_theta_full              30.57 
_diffrn_measured_fraction_theta_full   0.995 
_refine_diff_density_max    1.680 
_refine_diff_density_min   -1.316 
_refine_diff_density_rms    0.162 
