AM-13-0705; Groat et al.: Fe-rich and As-bearing vesuvianite and wiluite, Supplemental Data 1 of 2; American Mineralogist July 2013
 
data_avr2 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Al8 As0.50 B4 Ca38 Fe7.50 Mg10.40 O2152 Si36 Sn0.25' 
_chemical_formula_weight          5964.10 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'O'  'O2-'   0.0080   0.0060 
 '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' 
 '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' 
 'Fe'  'Fe'   0.3463   0.8444 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'B'  'B'   0.0013   0.0007 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'As'  'As'   0.0499   2.0058 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Sn'  'Sn'  -0.6537   1.4246 
 '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                    15.7250(4) 
_cell_length_b                    15.7250(4) 
_cell_length_c                    11.7736(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      2911.32(13) 
_cell_formula_units_Z             1 
_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           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     3.402 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              3188 
_exptl_absorpt_coefficient_mu     3.442 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_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_reflns_number             39134 
_diffrn_reflns_av_R_equivalents   0.0430 
_diffrn_reflns_av_sigmaI/netI     0.0187 
_diffrn_reflns_limit_h_min        -23 
_diffrn_reflns_limit_h_max        24 
_diffrn_reflns_limit_k_min        -20 
_diffrn_reflns_limit_k_max        24 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          2.16 
_diffrn_reflns_theta_max          33.15 
_reflns_number_total              2785 
_reflns_number_gt                 2303 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_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^)+(0.0201P)^2^+3.0734P] 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        0.00015(5) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          2785 
_refine_ls_number_parameters      185 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0337 
_refine_ls_R_factor_gt            0.0221 
_refine_ls_wR_factor_ref          0.0546 
_refine_ls_wR_factor_gt           0.0501 
_refine_ls_goodness_of_fit_ref    1.073 
_refine_ls_restrained_S_all       1.073 
_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 
Z1SI Si 0.7500 0.2500 0.0000 0.00791(14) Uani 1 4 d S . . 
Z2SI Si 0.82162(3) 0.04056(3) 0.87099(3) 0.00994(13) Uani 0.9711(15) 1 d P . . 
Z2AS As 0.82162(3) 0.04056(3) 0.87099(3) 0.00994(13) Uani 0.0289(15) 1 d P . . 
Z3 Si 0.91603(3) 0.84973(3) 0.36435(4) 0.00874(8) Uani 1 1 d . . . 
X1 Ca 0.7500 0.2500 0.2500 0.01067(11) Uani 1 4 d S . . 
X2 Ca 0.809918(19) 0.04456(2) 0.37968(3) 0.01080(7) Uani 1 1 d . . . 
X3CA Ca 0.89867(2) -0.17887(2) 0.89420(3) 0.01983(10) Uani 0.962(4) 1 d P . . 
X3FE Fe 0.89867(2) -0.17887(2) 0.89420(3) 0.01983(10) Uani 0.038(4) 1 d P . . 
X4 Ca 0.7500 0.7500 0.14375(11) 0.0116(2) Uani 0.50 4 d SP . . 
Y1 Fe 0.7500 0.7500 0.05348(11) 0.0195(2) Uani 0.50 4 d SP . . 
Y2AL Al 0.0000 0.0000 0.0000 0.01053(18) Uani 0.9538(19) 2 d SP . . 
Y2AS As 0.0000 0.0000 0.0000 0.01053(18) Uani 0.0462(19) 2 d SP . . 
Y3AL Al 0.88820(2) 0.12073(2) 0.12770(3) 0.00941(10) Uani 0.618(3) 1 d P . . 
Y3FE Fe 0.88820(2) 0.12073(2) 0.12770(3) 0.00941(10) Uani 0.382(3) 1 d P . . 
T1 B 0.0537(3) 0.0537(3) 0.2500 0.0235(19) Uiso 0.426(12) 2 d SP . . 
T2 B 0.2500 0.2500 0.2500 0.038(3) Uiso 0.90(4) 8 d SP . . 
O1 O2- 0.77864(7) 0.17274(7) 0.08478(10) 0.0106(2) Uani 1 1 d . . . 
O2 O2- 0.88004(7) 0.16113(7) 0.28361(10) 0.0120(2) Uani 1 1 d . . . 
O3 O2- 0.95692(8) 0.22493(7) 0.07672(10) 0.0147(2) Uani 1 1 d . . . 
O4 O2- 0.93910(7) 0.10456(7) 0.47001(10) 0.0112(2) Uani 1 1 d . . . 
O5 O2- 0.82861(7) 0.01162(7) 0.18043(10) 0.0113(2) Uani 1 1 d . . . 
O6 O2- 0.87975(8) 0.72413(7) 0.05417(10) 0.0150(2) Uani 1 1 d . . . 
O7A O2- 0.8237(9) 0.9446(3) 0.8210(6) 0.0159(13) Uani 0.61(4) 1 d P . . 
O7B O2- 0.8538(16) 0.9530(6) 0.8044(9) 0.019(2) Uani 0.39(4) 1 d P . . 
O8 O2- 0.93977(7) 0.90858(7) 0.06781(10) 0.0108(2) Uani 1 1 d . . . 
O9 O2- 0.85388(7) 0.85388(7) 0.2500 0.0112(4) Uani 0.992(6) 2 d SP . . 
O10 O2- 0.7500 0.7500 0.8609(4) 0.0392(14) Uani 0.820(12) 4 d SP . . 
O11 O2- -0.00083(7) 0.05937(7) 0.14106(11) 0.0149(2) Uani 1 1 d . . . 
O12A O2- 0.185(2) 0.2264(15) 0.307(2) 0.036(8) Uiso 0.081(10) 1 d P . . 
O12B O2- 0.1517(17) 0.2149(11) 0.2808(18) 0.032(6) Uiso 0.095(10) 1 d P . . 
 
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 0.0082(2) 0.0082(2) 0.0074(3) 0.000 0.000 0.000 
Z2SI 0.00997(19) 0.0112(2) 0.0087(2) 0.00091(13) -0.00154(14) 0.00020(13) 
Z2AS 0.00997(19) 0.0112(2) 0.0087(2) 0.00091(13) -0.00154(14) 0.00020(13) 
Z3 0.01026(18) 0.00757(17) 0.00840(18) 0.00035(13) 0.00044(14) 0.00091(13) 
X1 0.0161(3) 0.0088(2) 0.0072(2) 0.000 0.000 0.000 
X2 0.01040(13) 0.01225(13) 0.00974(14) 0.00001(10) -0.00137(10) 0.00151(10) 
X3CA 0.01578(16) 0.01860(17) 0.0251(2) -0.00219(13) -0.00691(13) 0.00009(12) 
X3FE 0.01578(16) 0.01860(17) 0.0251(2) -0.00219(13) -0.00691(13) 0.00009(12) 
X4 0.0098(3) 0.0098(3) 0.0153(6) 0.000 0.000 0.000 
Y1 0.0103(3) 0.0103(3) 0.0379(6) 0.000 0.000 0.000 
Y2AL 0.0088(3) 0.0085(3) 0.0143(3) -0.0008(2) 0.0001(2) 0.0004(2) 
Y2AS 0.0088(3) 0.0085(3) 0.0143(3) -0.0008(2) 0.0001(2) 0.0004(2) 
Y3AL 0.00927(16) 0.01002(16) 0.00893(17) -0.00039(11) 0.00061(11) 0.00073(11) 
Y3FE 0.00927(16) 0.01002(16) 0.00893(17) -0.00039(11) 0.00061(11) 0.00073(11) 
O1 0.0123(5) 0.0094(5) 0.0101(5) 0.0012(4) -0.0008(4) 0.0003(4) 
O2 0.0137(5) 0.0113(5) 0.0112(5) 0.0015(4) -0.0032(4) -0.0001(4) 
O3 0.0180(6) 0.0140(5) 0.0120(5) 0.0029(4) 0.0040(4) 0.0055(4) 
O4 0.0127(5) 0.0103(5) 0.0108(5) 0.0016(4) -0.0007(4) 0.0007(4) 
O5 0.0119(5) 0.0112(5) 0.0107(5) -0.0009(4) 0.0005(4) 0.0038(4) 
O6 0.0174(5) 0.0127(5) 0.0149(6) 0.0058(4) 0.0025(4) 0.0027(4) 
O7A 0.017(3) 0.0133(11) 0.0175(13) -0.0004(9) 0.0016(17) 0.0016(13) 
O7B 0.021(6) 0.023(2) 0.014(2) 0.0027(17) -0.001(3) 0.004(3) 
O8 0.0099(5) 0.0101(5) 0.0124(5) 0.0012(4) 0.0016(4) 0.0018(4) 
O9 0.0125(5) 0.0125(5) 0.0085(7) 0.0016(4) -0.0016(4) -0.0021(6) 
O10 0.0419(18) 0.0419(18) 0.034(2) 0.000 0.000 0.000 
O11 0.0094(5) 0.0132(5) 0.0221(6) -0.0074(4) -0.0020(4) 0.0005(4) 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Z1SI O1 1.6355(11) 11_665 ? 
Z1SI O1 1.6355(11) 2_655 ? 
Z1SI O1 1.6355(11) 12_655 ? 
Z1SI O1 1.6356(11) . ? 
Z1SI X1 2.9434 11_665 ? 
Z1SI X1 2.9434 . ? 
Z2SI O7A 1.620(3) 1_545 ? 
Z2SI O2 1.6403(12) 15_666 ? 
Z2SI O3 1.6408(13) 11_666 ? 
Z2SI O7B 1.663(8) 1_545 ? 
Z2SI O4 1.6760(12) 15_666 ? 
Z2SI X2 3.1570(5) 15_666 ? 
Z2SI X3CA 3.1768(5) 3_545 ? 
Z2SI X2 3.5916(5) 5_656 ? 
Z3 O6 1.6110(12) 6_565 ? 
Z3 O5 1.6271(12) 7_655 ? 
Z3 O8 1.6299(11) 7 ? 
Z3 O9 1.6649(7) . ? 
Z3 X4 3.0472(4) 5_655 ? 
Z3 X2 3.2280(5) 4_665 ? 
Z3 X3CA 3.3016(6) 7_656 ? 
Z3 X2 3.4932(5) 1_565 ? 
Z3 X2 3.5680(5) 7_655 ? 
X1 O1 2.3372(11) 6 ? 
X1 O1 2.3372(11) 2_655 ? 
X1 O1 2.3372(11) 5_655 ? 
X1 O1 2.3373(11) . ? 
X1 O2 2.5082(11) 5_655 ? 
X1 O2 2.5082(11) 6 ? 
X1 O2 2.5082(11) 2_655 ? 
X1 O2 2.5082(11) . ? 
X1 Z1SI 2.9434 5_655 ? 
X1 Y3AL 3.3058(3) . ? 
X2 O8 2.3461(11) 7_545 ? 
X2 O5 2.3483(11) 5_655 ? 
X2 O3 2.3838(13) 15_666 ? 
X2 O2 2.4199(11) . ? 
X2 O5 2.4203(12) . ? 
X2 O4 2.4795(12) . ? 
X2 O1 2.4855(11) 5_655 ? 
X2 O6 3.0237(13) 7_545 ? 
X2 Z2SI 3.1570(5) 15_665 ? 
X2 Z2AS 3.1570(5) 15_665 ? 
X2 Z3 3.2280(5) 3_645 ? 
X2 Y3FE 3.2915(5) 15_666 ? 
X3CA O12A 2.22(2) 15_656 ? 
X3CA O12A 2.24(2) 14_656 ? 
X3CA O12B 2.270(18) 15_656 ? 
X3CA O12B 2.28(3) 9_656 ? 
X3CA O12B 2.281(18) 14_656 ? 
X3CA O3 2.4081(12) 9_756 ? 
X3CA O7A 2.429(4) 1_545 ? 
X3CA O7B 2.433(6) 1_545 ? 
X3CA O6 2.4418(12) 1_546 ? 
X3CA O11 2.5068(12) 9_656 ? 
X3CA O7A 2.540(15) 4 ? 
X3CA O7B 2.542(5) 7_546 ? 
X4 Y1 1.0628(18) . ? 
X4 O6 2.3325(13) 4_565 ? 
X4 O6 2.3325(13) 2_665 ? 
X4 O6 2.3325(13) 3_655 ? 
X4 O6 2.3325(13) . ? 
X4 X4 2.502(3) 5_655 ? 
X4 O9 2.6271(15) . ? 
X4 O9 2.6271(15) 2_665 ? 
X4 O9 2.6271(15) 4_565 ? 
X4 O9 2.6271(15) 3_655 ? 
X4 Z3 3.0471(4) 8_665 ? 
X4 Z3 3.0471(4) 7 ? 
Y1 O6 2.0804(12) 4_565 ? 
Y1 O6 2.0804(12) 3_655 ? 
Y1 O6 2.0804(12) 2_665 ? 
Y1 O6 2.0805(12) . ? 
Y1 O10 2.267(4) 1_554 ? 
Y1 X3CA 3.1990(8) 2_654 ? 
Y1 X3CA 3.1990(8) 4_664 ? 
Y1 X3CA 3.1990(8) 1_564 ? 
Y1 X3CA 3.1990(8) 3_554 ? 
Y1 X4 3.5648(19) 5_655 ? 
Y2AL O8 1.8976(11) 9_665 ? 
Y2AL O8 1.8976(11) 1_445 ? 
Y2AL O11 1.9053(12) 9 ? 
Y2AL O11 1.9053(12) . ? 
Y2AL O4 1.9353(11) 15_565 ? 
Y2AL O4 1.9353(11) 7_545 ? 
Y2AL Y3AL 2.9925(3) 1_455 ? 
Y2AL Y3AL 2.9925(3) 9_655 ? 
Y2AL X2 3.3811(3) 15_565 ? 
Y2AL X2 3.3811(3) 7_545 ? 
Y2AL X3CA 3.4643(4) 9_656 ? 
Y2AL X3CA 3.4643(4) 1_454 ? 
Y3AL O2 1.9467(12) . ? 
Y3AL O1 1.9729(11) . ? 
Y3AL O11 2.0002(12) 1_655 ? 
Y3AL O5 2.0511(12) . ? 
Y3AL O3 2.0525(12) . ? 
Y3AL O4 2.0844(12) 15_665 ? 
Y3AL Y2AL 2.9925(3) 1_655 ? 
Y3AL X2 3.2916(5) 15_665 ? 
Y3AL X2 3.3389(4) 5_655 ? 
Y3AL X3CA 3.4834(5) 9_756 ? 
T1 O11 1.546(3) . ? 
T1 O11 1.546(3) 7 ? 
T1 O7B 1.59(3) 15_665 ? 
T1 O7B 1.59(3) 9_666 ? 
T1 X3CA 2.705(5) 15_565 ? 
T1 X3CA 2.705(5) 9_656 ? 
T2 O12A 1.28(3) . ? 
T2 O12A 1.28(3) 7 ? 
T2 O12A 1.28(3) 2 ? 
T2 O12A 1.28(3) 4 ? 
T2 O12A 1.28(3) 6 ? 
T2 O12A 1.28(3) 8 ? 
T2 O12A 1.28(3) 5 ? 
T2 O12A 1.28(3) 3 ? 
T2 O10 1.306(4) 13_565 ? 
T2 O10 1.306(4) 9_666 ? 
T2 O12B 1.68(3) . ? 
T2 O12B 1.68(3) 2 ? 
O1 X2 2.4855(11) 5_655 ? 
O2 Z2AS 1.6403(12) 15_665 ? 
O2 Z2SI 1.6403(12) 15_665 ? 
O3 Z2AS 1.6408(13) 12_656 ? 
O3 Z2SI 1.6408(13) 12_656 ? 
O3 X2 2.3839(13) 15_665 ? 
O3 X3CA 2.4080(12) 9_756 ? 
O4 Z2AS 1.6760(12) 15_665 ? 
O4 Z2SI 1.6760(12) 15_665 ? 
O4 Y2AS 1.9352(11) 7_655 ? 
O4 Y2AL 1.9352(11) 7_655 ? 
O4 Y3FE 2.0844(12) 15_666 ? 
O4 Y3AL 2.0844(12) 15_666 ? 
O5 Z3 1.6272(12) 7_545 ? 
O5 X2 2.3483(11) 5_655 ? 
O6 Z3 1.6109(12) 6_565 ? 
O6 X3CA 2.4418(12) 1_564 ? 
O6 X3CA 2.8506(13) 4_664 ? 
O6 X2 3.0237(13) 7_655 ? 
O7A O7B 0.529(13) . ? 
O7A Z2AS 1.620(3) 1_565 ? 
O7A Z2SI 1.620(3) 1_565 ? 
O7A O12B 1.70(3) 15_666 ? 
O7A X3CA 2.429(4) 1_565 ? 
O7A X3CA 2.540(15) 3 ? 
O7A X3CA 2.635(6) 7_656 ? 
O7B T1 1.59(3) 9_666 ? 
O7B Z2SI 1.663(8) 1_565 ? 
O7B Z2AS 1.663(8) 1_565 ? 
O7B X3CA 2.433(6) 1_565 ? 
O7B X3CA 2.542(5) 7_656 ? 
O7B X3CA 3.07(3) 3 ? 
O8 Z3 1.6299(11) 7 ? 
O8 Y2AS 1.8976(11) 1_665 ? 
O8 Y2AL 1.8976(11) 1_665 ? 
O8 X2 2.3461(11) 7_655 ? 
O8 X3CA 2.5468(12) 1_564 ? 
O9 Z3 1.6649(7) 7 ? 
O9 X4 2.6271(15) 5_655 ? 
O10 O12A 1.26(4) 16_666 ? 
O10 O12A 1.26(4) 13_666 ? 
O10 O12A 1.26(4) 15_666 ? 
O10 O12A 1.26(4) 14_666 ? 
O10 T2 1.306(4) 9_666 ? 
O10 Y1 2.267(4) 1_556 ? 
O10 X3CA 2.6212(7) 1_565 ? 
O10 X3CA 2.6212(7) 2_655 ? 
O10 X3CA 2.6212(7) 3 ? 
O10 X3CA 2.6212(7) 4_665 ? 
O11 Y3FE 2.0002(12) 1_455 ? 
O11 Y3AL 2.0002(12) 1_455 ? 
O11 X3CA 2.5067(12) 9_656 ? 
O12A O12B 0.63(3) . ? 
O12A O10 1.26(4) 13_565 ? 
O12A O12B 1.48(3) 6 ? 
O12A O12A 1.53(5) 6 ? 
O12A O12A 1.54(5) 4 ? 
O12A O12A 1.54(5) 3 ? 
O12A O12A 1.63(5) 7 ? 
O12A O12B 1.63(2) 7 ? 
O12A X3FE 2.22(2) 15_565 ? 
O12A X3CA 2.22(2) 15_565 ? 
O12A X3FE 2.24(2) 14_665 ? 
O12B O12B 1.32(3) 6 ? 
O12B O12A 1.48(3) 6 ? 
O12B O12B 1.58(4) 7 ? 
O12B O12A 1.63(2) 7 ? 
O12B O7A 1.70(3) 15_665 ? 
O12B X3CA 2.270(18) 15_565 ? 
O12B X3FE 2.270(18) 15_565 ? 
O12B X3FE 2.28(3) 9_656 ? 
O12B X3CA 2.28(3) 9_656 ? 
O12B X3CA 2.281(18) 14_665 ? 
 
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 111.87(4) 11_665 2_655 ? 
O1 Z1SI O1 104.78(8) 11_665 12_655 ? 
O1 Z1SI O1 111.87(4) 2_655 12_655 ? 
O1 Z1SI O1 111.87(4) 11_665 . ? 
O1 Z1SI O1 104.78(8) 2_655 . ? 
O1 Z1SI O1 111.87(4) 12_655 . ? 
O1 Z1SI X1 52.39(4) 11_665 11_665 ? 
O1 Z1SI X1 127.61(4) 2_655 11_665 ? 
O1 Z1SI X1 52.39(4) 12_655 11_665 ? 
O1 Z1SI X1 127.61(4) . 11_665 ? 
O1 Z1SI X1 127.61(4) 11_665 . ? 
O1 Z1SI X1 52.39(4) 2_655 . ? 
O1 Z1SI X1 127.61(4) 12_655 . ? 
O1 Z1SI X1 52.39(4) . . ? 
X1 Z1SI X1 180.0 11_665 . ? 
O7A Z2SI O2 118.5(4) 1_545 15_666 ? 
O7A Z2SI O3 100.2(5) 1_545 11_666 ? 
O2 Z2SI O3 111.73(6) 15_666 11_666 ? 
O7A Z2SI O7B 18.5(4) 1_545 1_545 ? 
O2 Z2SI O7B 106.5(6) 15_666 1_545 ? 
O3 Z2SI O7B 118.6(9) 11_666 1_545 ? 
O7A Z2SI O4 114.6(2) 1_545 15_666 ? 
O2 Z2SI O4 100.17(6) 15_666 15_666 ? 
O3 Z2SI O4 112.10(6) 11_666 15_666 ? 
O7B Z2SI O4 106.0(5) 1_545 15_666 ? 
O7A Z2SI X2 133.8(5) 1_545 15_666 ? 
O2 Z2SI X2 48.95(4) 15_666 15_666 ? 
O3 Z2SI X2 125.98(5) 11_666 15_666 ? 
O7B Z2SI X2 115.4(9) 1_545 15_666 ? 
O4 Z2SI X2 51.22(4) 15_666 15_666 ? 
O7A Z2SI X3CA 52.5(5) 1_545 3_545 ? 
O2 Z2SI X3CA 134.86(4) 15_666 3_545 ? 
O3 Z2SI X3CA 47.93(4) 11_666 3_545 ? 
O7B Z2SI X3CA 71.0(9) 1_545 3_545 ? 
O4 Z2SI X3CA 124.31(4) 15_666 3_545 ? 
X2 Z2SI X3CA 172.434(18) 15_666 3_545 ? 
O7A Z2SI X2 109.0(5) 1_545 5_656 ? 
O2 Z2SI X2 126.48(4) 15_666 5_656 ? 
O3 Z2SI X2 32.78(4) 11_666 5_656 ? 
O7B Z2SI X2 125.1(8) 1_545 5_656 ? 
O4 Z2SI X2 80.04(4) 15_666 5_656 ? 
X2 Z2SI X2 110.146(14) 15_666 5_656 ? 
X3CA Z2SI X2 62.293(11) 3_545 5_656 ? 
O6 Z3 O5 111.90(6) 6_565 7_655 ? 
O6 Z3 O8 108.00(6) 6_565 7 ? 
O5 Z3 O8 113.74(6) 7_655 7 ? 
O6 Z3 O9 107.57(7) 6_565 . ? 
O5 Z3 O9 106.76(5) 7_655 . ? 
O8 Z3 O9 108.67(5) 7 . ? 
O6 Z3 X4 49.01(5) 6_565 5_655 ? 
O5 Z3 X4 132.56(5) 7_655 5_655 ? 
O8 Z3 X4 113.63(4) 7 5_655 ? 
O9 Z3 X4 59.46(5) . 5_655 ? 
O6 Z3 X2 68.14(5) 6_565 4_665 ? 
O5 Z3 X2 44.03(4) 7_655 4_665 ? 
O8 Z3 X2 133.89(4) 7 4_665 ? 
O9 Z3 X2 116.31(3) . 4_665 ? 
X4 Z3 X2 97.926(13) 5_655 4_665 ? 
O6 Z3 X3CA 59.68(5) 6_565 7_656 ? 
O5 Z3 X3CA 138.08(5) 7_655 7_656 ? 
O8 Z3 X3CA 48.93(4) 7 7_656 ? 
O9 Z3 X3CA 114.95(3) . 7_656 ? 
X4 Z3 X3CA 76.09(3) 5_655 7_656 ? 
X2 Z3 X3CA 114.589(15) 4_665 7_656 ? 
O6 Z3 X2 115.62(5) 6_565 1_565 ? 
O5 Z3 X2 129.57(4) 7_655 1_565 ? 
O8 Z3 X2 34.76(4) 7 1_565 ? 
O9 Z3 X2 74.16(3) . 1_565 ? 
X4 Z3 X2 92.506(12) 5_655 1_565 ? 
X2 Z3 X2 168.034(16) 4_665 1_565 ? 
X3CA Z3 X2 62.302(11) 7_656 1_565 ? 
O6 Z3 X2 123.62(5) 6_565 7_655 ? 
O5 Z3 X2 34.92(4) 7_655 7_655 ? 
O8 Z3 X2 126.00(4) 7 7_655 ? 
O9 Z3 X2 71.84(3) . 7_655 ? 
X4 Z3 X2 111.71(3) 5_655 7_655 ? 
X2 Z3 X2 63.508(12) 4_665 7_655 ? 
X3CA Z3 X2 171.985(17) 7_656 7_655 ? 
X2 Z3 X2 117.779(14) 1_565 7_655 ? 
O1 X1 O1 117.37(5) 6 2_655 ? 
O1 X1 O1 67.33(5) 6 5_655 ? 
O1 X1 O1 157.78(5) 2_655 5_655 ? 
O1 X1 O1 157.78(5) 6 . ? 
O1 X1 O1 67.33(5) 2_655 . ? 
O1 X1 O1 117.36(5) 5_655 . ? 
O1 X1 O2 125.31(4) 6 5_655 ? 
O1 X1 O2 90.07(4) 2_655 5_655 ? 
O1 X1 O2 71.61(4) 5_655 5_655 ? 
O1 X1 O2 74.70(4) . 5_655 ? 
O1 X1 O2 71.61(4) 6 6 ? 
O1 X1 O2 74.71(4) 2_655 6 ? 
O1 X1 O2 125.31(4) 5_655 6 ? 
O1 X1 O2 90.07(4) . 6 ? 
O2 X1 O2 161.85(5) 5_655 6 ? 
O1 X1 O2 74.71(4) 6 2_655 ? 
O1 X1 O2 71.61(4) 2_655 2_655 ? 
O1 X1 O2 90.07(4) 5_655 2_655 ? 
O1 X1 O2 125.31(4) . 2_655 ? 
O2 X1 O2 70.77(5) 5_655 2_655 ? 
O2 X1 O2 112.28(5) 6 2_655 ? 
O1 X1 O2 90.07(4) 6 . ? 
O1 X1 O2 125.31(4) 2_655 . ? 
O1 X1 O2 74.71(4) 5_655 . ? 
O1 X1 O2 71.61(4) . . ? 
O2 X1 O2 112.28(5) 5_655 . ? 
O2 X1 O2 70.77(5) 6 . ? 
O2 X1 O2 161.85(5) 2_655 . ? 
O1 X1 Z1SI 33.67(3) 6 5_655 ? 
O1 X1 Z1SI 146.33(3) 2_655 5_655 ? 
O1 X1 Z1SI 33.67(3) 5_655 5_655 ? 
O1 X1 Z1SI 146.33(3) . 5_655 ? 
O2 X1 Z1SI 99.08(3) 5_655 5_655 ? 
O2 X1 Z1SI 99.08(3) 6 5_655 ? 
O2 X1 Z1SI 80.92(3) 2_655 5_655 ? 
O2 X1 Z1SI 80.92(3) . 5_655 ? 
O1 X1 Z1SI 146.33(3) 6 . ? 
O1 X1 Z1SI 33.67(3) 2_655 . ? 
O1 X1 Z1SI 146.33(3) 5_655 . ? 
O1 X1 Z1SI 33.67(3) . . ? 
O2 X1 Z1SI 80.92(3) 5_655 . ? 
O2 X1 Z1SI 80.92(3) 6 . ? 
O2 X1 Z1SI 99.08(3) 2_655 . ? 
O2 X1 Z1SI 99.08(3) . . ? 
Z1SI X1 Z1SI 180.0 5_655 . ? 
O1 X1 Y3AL 123.74(3) 6 . ? 
O1 X1 Y3AL 94.81(3) 2_655 . ? 
O1 X1 Y3AL 99.76(3) 5_655 . ? 
O1 X1 Y3AL 36.02(3) . . ? 
O2 X1 Y3AL 97.16(3) 5_655 . ? 
O2 X1 Y3AL 74.81(3) 6 . ? 
O2 X1 Y3AL 161.31(3) 2_655 . ? 
O2 X1 Y3AL 35.92(3) . . ? 
Z1SI X1 Y3AL 115.822(6) 5_655 . ? 
Z1SI X1 Y3AL 64.178(6) . . ? 
O8 X2 O5 122.54(4) 7_545 5_655 ? 
O8 X2 O3 83.61(4) 7_545 15_666 ? 
O5 X2 O3 94.47(4) 5_655 15_666 ? 
O8 X2 O2 110.73(4) 7_545 . ? 
O5 X2 O2 116.68(4) 5_655 . ? 
O3 X2 O2 124.54(4) 15_666 . ? 
O8 X2 O5 91.42(4) 7_545 . ? 
O5 X2 O5 76.90(4) 5_655 . ? 
O3 X2 O5 165.72(4) 15_666 . ? 
O2 X2 O5 69.74(4) . . ? 
O8 X2 O4 67.20(4) 7_545 . ? 
O5 X2 O4 166.70(4) 5_655 . ? 
O3 X2 O4 76.97(4) 15_666 . ? 
O2 X2 O4 62.54(4) . . ? 
O5 X2 O4 113.43(4) . . ? 
O8 X2 O1 153.60(4) 7_545 5_655 ? 
O5 X2 O1 73.13(4) 5_655 5_655 ? 
O3 X2 O1 73.46(4) 15_666 5_655 ? 
O2 X2 O1 73.72(4) . 5_655 ? 
O5 X2 O1 113.88(4) . 5_655 ? 
O4 X2 O1 94.49(4) . 5_655 ? 
O8 X2 O6 67.98(4) 7_545 7_545 ? 
O5 X2 O6 58.31(4) 5_655 7_545 ? 
O3 X2 O6 68.80(4) 15_666 7_545 ? 
O2 X2 O6 166.65(4) . 7_545 ? 
O5 X2 O6 96.92(4) . 7_545 ? 
O4 X2 O6 125.53(3) . 7_545 ? 
O1 X2 O6 113.69(4) 5_655 7_545 ? 
O8 X2 Z2SI 89.10(3) 7_545 15_665 ? 
O5 X2 Z2SI 145.91(3) 5_655 15_665 ? 
O3 X2 Z2SI 102.08(3) 15_666 15_665 ? 
O2 X2 Z2SI 30.74(3) . 15_665 ? 
O5 X2 Z2SI 91.19(3) . 15_665 ? 
O4 X2 Z2SI 31.80(3) . 15_665 ? 
O1 X2 Z2SI 83.23(3) 5_655 15_665 ? 
O6 X2 Z2SI 155.77(3) 7_545 15_665 ? 
O8 X2 Z2AS 89.10(3) 7_545 15_665 ? 
O5 X2 Z2AS 145.91(3) 5_655 15_665 ? 
O3 X2 Z2AS 102.08(3) 15_666 15_665 ? 
O2 X2 Z2AS 30.74(3) . 15_665 ? 
O5 X2 Z2AS 91.19(3) . 15_665 ? 
O4 X2 Z2AS 31.80(3) . 15_665 ? 
O1 X2 Z2AS 83.23(3) 5_655 15_665 ? 
O6 X2 Z2AS 155.77(3) 7_545 15_665 ? 
Z2SI X2 Z2AS 0.00(2) 15_665 15_665 ? 
O8 X2 Z3 95.12(3) 7_545 3_645 ? 
O5 X2 Z3 28.79(3) 5_655 3_645 ? 
O3 X2 Z3 82.50(3) 15_666 3_645 ? 
O2 X2 Z3 143.38(3) . 3_645 ? 
O5 X2 Z3 84.62(3) . 3_645 ? 
O4 X2 Z3 154.08(3) . 3_645 ? 
O1 X2 Z3 94.67(3) 5_655 3_645 ? 
O6 X2 Z3 29.63(2) 7_545 3_645 ? 
Z2SI X2 Z3 174.120(15) 15_665 3_645 ? 
Z2AS X2 Z3 174.120(15) 15_665 3_645 ? 
O8 X2 Y3FE 76.86(3) 7_545 15_666 ? 
O5 X2 Y3FE 130.21(3) 5_655 15_666 ? 
O3 X2 Y3FE 38.37(3) 15_666 15_666 ? 
O2 X2 Y3FE 91.16(3) . 15_666 ? 
O5 X2 Y3FE 152.67(3) . 15_666 ? 
O4 X2 Y3FE 39.27(3) . 15_666 ? 
O1 X2 Y3FE 77.04(3) 5_655 15_666 ? 
O6 X2 Y3FE 101.23(2) 7_545 15_666 ? 
Z2SI X2 Y3FE 64.395(11) 15_665 15_666 ? 
Z2AS X2 Y3FE 64.395(11) 15_665 15_666 ? 
Z3 X2 Y3FE 120.560(13) 3_645 15_666 ? 
O12A X3CA O12A 40.5(15) 15_656 14_656 ? 
O12A X3CA O12B 16.1(7) 15_656 15_656 ? 
O12A X3CA O12B 52.7(11) 14_656 15_656 ? 
O12A X3CA O12B 42.6(6) 15_656 9_656 ? 
O12A X3CA O12B 38.3(6) 14_656 9_656 ? 
O12B X3CA O12B 40.7(9) 15_656 9_656 ? 
O12A X3CA O12B 52.5(11) 15_656 14_656 ? 
O12A X3CA O12B 16.0(7) 14_656 14_656 ? 
O12B X3CA O12B 61.4(11) 15_656 14_656 ? 
O12B X3CA O12B 33.7(8) 9_656 14_656 ? 
O12A X3CA O3 152.7(6) 15_656 9_756 ? 
O12A X3CA O3 114.7(9) 14_656 9_756 ? 
O12B X3CA O3 151.9(5) 15_656 9_756 ? 
O12B X3CA O3 112.4(5) 9_656 9_756 ? 
O12B X3CA O3 101.0(7) 14_656 9_756 ? 
O12A X3CA O7A 55.9(9) 15_656 1_545 ? 
O12A X3CA O7A 94.9(7) 14_656 1_545 ? 
O12B X3CA O7A 42.2(7) 15_656 1_545 ? 
O12B X3CA O7A 73.1(4) 9_656 1_545 ? 
O12B X3CA O7A 102.1(5) 14_656 1_545 ? 
O3 X3CA O7A 138.4(3) 9_756 1_545 ? 
O12A X3CA O7B 65.0(11) 15_656 1_545 ? 
O12A X3CA O7B 101.4(7) 14_656 1_545 ? 
O12B X3CA O7B 49.9(8) 15_656 1_545 ? 
O12B X3CA O7B 73.6(4) 9_656 1_545 ? 
O12B X3CA O7B 105.6(5) 14_656 1_545 ? 
O3 X3CA O7B 126.3(6) 9_756 1_545 ? 
O7A X3CA O7B 12.5(3) 1_545 1_545 ? 
O12A X3CA O6 102.9(10) 15_656 1_546 ? 
O12A X3CA O6 82.4(6) 14_656 1_546 ? 
O12B X3CA O6 118.4(7) 15_656 1_546 ? 
O12B X3CA O6 120.0(5) 9_656 1_546 ? 
O12B X3CA O6 87.2(5) 14_656 1_546 ? 
O3 X3CA O6 79.48(4) 9_756 1_546 ? 
O7A X3CA O6 135.5(3) 1_545 1_546 ? 
O7B X3CA O6 146.4(5) 1_545 1_546 ? 
O12A X3CA O11 121.5(10) 15_656 9_656 ? 
O12A X3CA O11 143.1(7) 14_656 9_656 ? 
O12B X3CA O11 105.4(7) 15_656 9_656 ? 
O12B X3CA O11 105.0(5) 9_656 9_656 ? 
O12B X3CA O11 132.4(6) 14_656 9_656 ? 
O3 X3CA O11 69.19(4) 9_756 9_656 ? 
O7A X3CA O11 69.7(3) 1_545 9_656 ? 
O7B X3CA O11 58.3(6) 1_545 9_656 ? 
O6 X3CA O11 132.38(4) 1_546 9_656 ? 
O12A X3CA O7A 93.3(7) 15_656 4 ? 
O12A X3CA O7A 54.1(9) 14_656 4 ? 
O12B X3CA O7A 101.1(5) 15_656 4 ? 
O12B X3CA O7A 64.5(4) 9_656 4 ? 
O12B X3CA O7A 40.8(6) 14_656 4 ? 
O3 X3CA O7A 60.68(8) 9_756 4 ? 
O7A X3CA O7A 137.27(18) 1_545 4 ? 
O7B X3CA O7A 134.4(2) 1_545 4 ? 
O6 X3CA O7A 74.69(8) 1_546 4 ? 
O11 X3CA O7A 115.71(8) 9_656 4 ? 
O12A X3CA O7B 83.1(9) 15_656 7_546 ? 
O12A X3CA O7B 84.8(10) 14_656 7_546 ? 
O12B X3CA O7B 71.7(6) 15_656 7_546 ? 
O12B X3CA O7B 48.4(8) 9_656 7_546 ? 
O12B X3CA O7B 74.1(8) 14_656 7_546 ? 
O3 X3CA O7B 82.78(13) 9_756 7_546 ? 
O7A X3CA O7B 71.1(6) 1_545 7_546 ? 
O7B X3CA O7B 61.7(9) 1_545 7_546 ? 
O6 X3CA O7B 151.2(5) 1_546 7_546 ? 
O11 X3CA O7B 58.7(6) 9_656 7_546 ? 
O7A X3CA O7B 76.9(5) 4 7_546 ? 
Y1 X4 O6 63.12(4) . 4_565 ? 
Y1 X4 O6 63.12(4) . 2_665 ? 
O6 X4 O6 78.20(3) 4_565 2_665 ? 
Y1 X4 O6 63.12(4) . 3_655 ? 
O6 X4 O6 126.23(8) 4_565 3_655 ? 
O6 X4 O6 78.20(3) 2_665 3_655 ? 
Y1 X4 O6 63.12(4) . . ? 
O6 X4 O6 78.20(3) 4_565 . ? 
O6 X4 O6 126.23(8) 2_665 . ? 
O6 X4 O6 78.20(3) 3_655 . ? 
Y1 X4 X4 180.0 . 5_655 ? 
O6 X4 X4 116.88(4) 4_565 5_655 ? 
O6 X4 X4 116.88(4) 2_665 5_655 ? 
O6 X4 X4 116.88(4) 3_655 5_655 ? 
O6 X4 X4 116.88(4) . 5_655 ? 
Y1 X4 O9 118.44(3) . . ? 
O6 X4 O9 150.18(3) 4_565 . ? 
O6 X4 O9 130.60(3) 2_665 . ? 
O6 X4 O9 64.09(3) 3_655 . ? 
O6 X4 O9 77.28(3) . . ? 
X4 X4 O9 61.56(3) 5_655 . ? 
Y1 X4 O9 118.44(3) . 2_665 ? 
O6 X4 O9 64.09(3) 4_565 2_665 ? 
O6 X4 O9 77.28(3) 2_665 2_665 ? 
O6 X4 O9 150.18(3) 3_655 2_665 ? 
O6 X4 O9 130.60(3) . 2_665 ? 
X4 X4 O9 61.56(3) 5_655 2_665 ? 
O9 X4 O9 123.13(6) . 2_665 ? 
Y1 X4 O9 118.44(3) . 4_565 ? 
O6 X4 O9 77.28(3) 4_565 4_565 ? 
O6 X4 O9 150.18(3) 2_665 4_565 ? 
O6 X4 O9 130.60(3) 3_655 4_565 ? 
O6 X4 O9 64.09(3) . 4_565 ? 
X4 X4 O9 61.56(3) 5_655 4_565 ? 
O9 X4 O9 76.89(3) . 4_565 ? 
O9 X4 O9 76.89(3) 2_665 4_565 ? 
Y1 X4 O9 118.44(3) . 3_655 ? 
O6 X4 O9 130.60(3) 4_565 3_655 ? 
O6 X4 O9 64.09(3) 2_665 3_655 ? 
O6 X4 O9 77.28(3) 3_655 3_655 ? 
O6 X4 O9 150.19(3) . 3_655 ? 
X4 X4 O9 61.56(3) 5_655 3_655 ? 
O9 X4 O9 76.89(3) . 3_655 ? 
O9 X4 O9 76.89(3) 2_665 3_655 ? 
O9 X4 O9 123.13(6) 4_565 3_655 ? 
Y1 X4 Z3 88.21(3) . 8_665 ? 
O6 X4 Z3 31.42(3) 4_565 8_665 ? 
O6 X4 Z3 71.64(3) 2_665 8_665 ? 
O6 X4 Z3 145.60(5) 3_655 8_665 ? 
O6 X4 Z3 106.66(3) . 8_665 ? 
X4 X4 Z3 91.79(3) 5_655 8_665 ? 
O9 X4 Z3 150.19(5) . 8_665 ? 
O9 X4 Z3 33.082(16) 2_665 8_665 ? 
O9 X4 Z3 78.589(12) 4_565 8_665 ? 
O9 X4 Z3 103.158(16) 3_655 8_665 ? 
Y1 X4 Z3 88.21(3) . 7 ? 
O6 X4 Z3 145.60(5) 4_565 7 ? 
O6 X4 Z3 106.66(3) 2_665 7 ? 
O6 X4 Z3 31.42(3) 3_655 7 ? 
O6 X4 Z3 71.64(3) . 7 ? 
X4 X4 Z3 91.79(3) 5_655 7 ? 
O9 X4 Z3 33.082(16) . 7 ? 
O9 X4 Z3 150.19(5) 2_665 7 ? 
O9 X4 Z3 103.158(16) 4_565 7 ? 
O9 X4 Z3 78.589(12) 3_655 7 ? 
Z3 X4 Z3 176.41(5) 8_665 7 ? 
X4 Y1 O6 89.77(5) . 4_565 ? 
X4 Y1 O6 89.77(5) . 3_655 ? 
O6 Y1 O6 179.55(10) 4_565 3_655 ? 
X4 Y1 O6 89.77(5) . 2_665 ? 
O6 Y1 O6 89.999(1) 4_565 2_665 ? 
O6 Y1 O6 89.999(1) 3_655 2_665 ? 
X4 Y1 O6 89.78(5) . . ? 
O6 Y1 O6 89.998(1) 4_565 . ? 
O6 Y1 O6 90.000(1) 3_655 . ? 
O6 Y1 O6 179.55(10) 2_665 . ? 
X4 Y1 O10 180.000(1) . 1_554 ? 
O6 Y1 O10 90.23(5) 4_565 1_554 ? 
O6 Y1 O10 90.23(5) 3_655 1_554 ? 
O6 Y1 O10 90.23(5) 2_665 1_554 ? 
O6 Y1 O10 90.22(5) . 1_554 ? 
X4 Y1 X3CA 125.89(2) . 2_654 ? 
O6 Y1 X3CA 61.09(4) 4_565 2_654 ? 
O6 Y1 X3CA 119.22(4) 3_655 2_654 ? 
O6 Y1 X3CA 49.76(4) 2_665 2_654 ? 
O6 Y1 X3CA 130.59(5) . 2_654 ? 
O10 Y1 X3CA 54.11(2) 1_554 2_654 ? 
X4 Y1 X3CA 125.89(2) . 4_664 ? 
O6 Y1 X3CA 49.76(4) 4_565 4_664 ? 
O6 Y1 X3CA 130.59(5) 3_655 4_664 ? 
O6 Y1 X3CA 119.22(4) 2_665 4_664 ? 
O6 Y1 X3CA 61.08(4) . 4_664 ? 
O10 Y1 X3CA 54.11(2) 1_554 4_664 ? 
X3CA Y1 X3CA 69.90(2) 2_654 4_664 ? 
X4 Y1 X3CA 125.89(2) . 1_564 ? 
O6 Y1 X3CA 119.22(4) 4_565 1_564 ? 
O6 Y1 X3CA 61.09(4) 3_655 1_564 ? 
O6 Y1 X3CA 130.59(5) 2_665 1_564 ? 
O6 Y1 X3CA 49.76(4) . 1_564 ? 
O10 Y1 X3CA 54.11(2) 1_554 1_564 ? 
X3CA Y1 X3CA 108.22(4) 2_654 1_564 ? 
X3CA Y1 X3CA 69.90(2) 4_664 1_564 ? 
X4 Y1 X3CA 125.89(2) . 3_554 ? 
O6 Y1 X3CA 130.59(5) 4_565 3_554 ? 
O6 Y1 X3CA 49.76(4) 3_655 3_554 ? 
O6 Y1 X3CA 61.09(4) 2_665 3_554 ? 
O6 Y1 X3CA 119.22(4) . 3_554 ? 
O10 Y1 X3CA 54.11(2) 1_554 3_554 ? 
X3CA Y1 X3CA 69.90(2) 2_654 3_554 ? 
X3CA Y1 X3CA 108.22(4) 4_664 3_554 ? 
X3CA Y1 X3CA 69.90(2) 1_564 3_554 ? 
X4 Y1 X4 0.0 . 5_655 ? 
O6 Y1 X4 89.77(5) 4_565 5_655 ? 
O6 Y1 X4 89.77(5) 3_655 5_655 ? 
O6 Y1 X4 89.77(5) 2_665 5_655 ? 
O6 Y1 X4 89.78(5) . 5_655 ? 
O10 Y1 X4 180.0 1_554 5_655 ? 
X3CA Y1 X4 125.89(2) 2_654 5_655 ? 
X3CA Y1 X4 125.89(2) 4_664 5_655 ? 
X3CA Y1 X4 125.89(2) 1_564 5_655 ? 
X3CA Y1 X4 125.89(2) 3_554 5_655 ? 
O8 Y2AL O8 180.00(9) 9_665 1_445 ? 
O8 Y2AL O11 90.06(5) 9_665 9 ? 
O8 Y2AL O11 89.94(5) 1_445 9 ? 
O8 Y2AL O11 89.94(5) 9_665 . ? 
O8 Y2AL O11 90.06(5) 1_445 . ? 
O11 Y2AL O11 180.0 9 . ? 
O8 Y2AL O4 88.42(5) 9_665 15_565 ? 
O8 Y2AL O4 91.58(5) 1_445 15_565 ? 
O11 Y2AL O4 95.12(5) 9 15_565 ? 
O11 Y2AL O4 84.88(5) . 15_565 ? 
O8 Y2AL O4 91.58(5) 9_665 7_545 ? 
O8 Y2AL O4 88.42(5) 1_445 7_545 ? 
O11 Y2AL O4 84.88(5) 9 7_545 ? 
O11 Y2AL O4 95.12(5) . 7_545 ? 
O4 Y2AL O4 180.00(9) 15_565 7_545 ? 
O8 Y2AL Y3AL 91.37(3) 9_665 1_455 ? 
O8 Y2AL Y3AL 88.63(3) 1_445 1_455 ? 
O11 Y2AL Y3AL 138.84(3) 9 1_455 ? 
O11 Y2AL Y3AL 41.16(3) . 1_455 ? 
O4 Y2AL Y3AL 43.83(3) 15_565 1_455 ? 
O4 Y2AL Y3AL 136.17(3) 7_545 1_455 ? 
O8 Y2AL Y3AL 88.63(3) 9_665 9_655 ? 
O8 Y2AL Y3AL 91.37(3) 1_445 9_655 ? 
O11 Y2AL Y3AL 41.16(3) 9 9_655 ? 
O11 Y2AL Y3AL 138.84(3) . 9_655 ? 
O4 Y2AL Y3AL 136.17(3) 15_565 9_655 ? 
O4 Y2AL Y3AL 43.83(3) 7_545 9_655 ? 
Y3AL Y2AL Y3AL 180.000(17) 1_455 9_655 ? 
O8 Y2AL X2 42.05(3) 9_665 15_565 ? 
O8 Y2AL X2 137.95(3) 1_445 15_565 ? 
O11 Y2AL X2 93.98(4) 9 15_565 ? 
O11 Y2AL X2 86.02(4) . 15_565 ? 
O4 Y2AL X2 46.37(3) 15_565 15_565 ? 
O4 Y2AL X2 133.63(3) 7_545 15_565 ? 
Y3AL Y2AL X2 61.831(8) 1_455 15_565 ? 
Y3AL Y2AL X2 118.169(8) 9_655 15_565 ? 
O8 Y2AL X2 137.95(3) 9_665 7_545 ? 
O8 Y2AL X2 42.05(3) 1_445 7_545 ? 
O11 Y2AL X2 86.02(4) 9 7_545 ? 
O11 Y2AL X2 93.98(4) . 7_545 ? 
O4 Y2AL X2 133.63(3) 15_565 7_545 ? 
O4 Y2AL X2 46.37(3) 7_545 7_545 ? 
Y3AL Y2AL X2 118.169(8) 1_455 7_545 ? 
Y3AL Y2AL X2 61.831(8) 9_655 7_545 ? 
X2 Y2AL X2 180.000(15) 15_565 7_545 ? 
O8 Y2AL X3CA 46.10(3) 9_665 9_656 ? 
O8 Y2AL X3CA 133.90(3) 1_445 9_656 ? 
O11 Y2AL X3CA 135.08(4) 9 9_656 ? 
O11 Y2AL X3CA 44.92(4) . 9_656 ? 
O4 Y2AL X3CA 93.13(3) 15_565 9_656 ? 
O4 Y2AL X3CA 86.87(3) 7_545 9_656 ? 
Y3AL Y2AL X3CA 64.818(9) 1_455 9_656 ? 
Y3AL Y2AL X3CA 115.182(9) 9_655 9_656 ? 
X2 Y2AL X3CA 61.851(8) 15_565 9_656 ? 
X2 Y2AL X3CA 118.149(8) 7_545 9_656 ? 
O8 Y2AL X3CA 133.90(3) 9_665 1_454 ? 
O8 Y2AL X3CA 46.10(3) 1_445 1_454 ? 
O11 Y2AL X3CA 44.92(4) 9 1_454 ? 
O11 Y2AL X3CA 135.08(4) . 1_454 ? 
O4 Y2AL X3CA 86.87(3) 15_565 1_454 ? 
O4 Y2AL X3CA 93.13(3) 7_545 1_454 ? 
Y3AL Y2AL X3CA 115.182(9) 1_455 1_454 ? 
Y3AL Y2AL X3CA 64.818(9) 9_655 1_454 ? 
X2 Y2AL X3CA 118.149(8) 15_565 1_454 ? 
X2 Y2AL X3CA 61.851(8) 7_545 1_454 ? 
X3CA Y2AL X3CA 180.000(14) 9_656 1_454 ? 
O2 Y3AL O1 92.79(5) . . ? 
O2 Y3AL O11 98.09(5) . 1_655 ? 
O1 Y3AL O11 169.10(5) . 1_655 ? 
O2 Y3AL O5 87.56(5) . . ? 
O1 Y3AL O5 91.46(4) . . ? 
O11 Y3AL O5 88.35(5) 1_655 . ? 
O2 Y3AL O3 92.86(5) . . ? 
O1 Y3AL O3 93.09(5) . . ? 
O11 Y3AL O3 87.06(5) 1_655 . ? 
O5 Y3AL O3 175.41(5) . . ? 
O2 Y3AL O4 172.21(5) . 15_665 ? 
O1 Y3AL O4 90.38(5) . 15_665 ? 
O11 Y3AL O4 78.74(5) 1_655 15_665 ? 
O5 Y3AL O4 85.24(5) . 15_665 ? 
O3 Y3AL O4 94.08(5) . 15_665 ? 
O2 Y3AL Y2AL 136.01(4) . 1_655 ? 
O1 Y3AL Y2AL 130.34(4) . 1_655 ? 
O11 Y3AL Y2AL 38.83(3) 1_655 1_655 ? 
O5 Y3AL Y2AL 83.67(3) . 1_655 ? 
O3 Y3AL Y2AL 92.88(3) . 1_655 ? 
O4 Y3AL Y2AL 40.01(3) 15_665 1_655 ? 
O2 Y3AL X2 138.55(4) . 15_665 ? 
O1 Y3AL X2 85.18(3) . 15_665 ? 
O11 Y3AL X2 87.10(4) 1_655 15_665 ? 
O5 Y3AL X2 133.82(3) . 15_665 ? 
O3 Y3AL X2 46.13(4) . 15_665 ? 
O4 Y3AL X2 48.84(3) 15_665 15_665 ? 
Y2AL Y3AL X2 64.897(8) 1_655 15_665 ? 
O2 Y3AL X1 49.10(3) . . ? 
O1 Y3AL X1 44.16(3) . . ? 
O11 Y3AL X1 146.71(4) 1_655 . ? 
O5 Y3AL X1 94.71(3) . . ? 
O3 Y3AL X1 89.00(3) . . ? 
O4 Y3AL X1 134.54(3) 15_665 . ? 
Y2AL Y3AL X1 174.347(12) 1_655 . ? 
X2 Y3AL X1 113.196(11) 15_665 . ? 
O2 Y3AL X2 94.60(4) . 5_655 ? 
O1 Y3AL X2 47.72(3) . 5_655 ? 
O11 Y3AL X2 130.02(4) 1_655 5_655 ? 
O5 Y3AL X2 44.07(3) . 5_655 ? 
O3 Y3AL X2 140.36(4) . 5_655 ? 
O4 Y3AL X2 82.29(3) 15_665 5_655 ? 
Y2AL Y3AL X2 107.911(11) 1_655 5_655 ? 
X2 Y3AL X2 113.301(12) 15_665 5_655 ? 
X1 Y3AL X2 67.576(8) . 5_655 ? 
O2 Y3AL X2 43.48(3) . . ? 
O1 Y3AL X2 93.04(3) . . ? 
O11 Y3AL X2 94.40(4) 1_655 . ? 
O5 Y3AL X2 44.09(3) . . ? 
O3 Y3AL X2 136.14(4) . . ? 
O4 Y3AL X2 129.25(3) 15_665 . ? 
Y2AL Y3AL X2 115.093(11) 1_655 . ? 
X2 Y3AL X2 177.295(13) 15_665 . ? 
X1 Y3AL X2 66.536(8) . . ? 
X2 Y3AL X2 64.031(11) 5_655 . ? 
O2 Y3AL X3CA 92.72(4) . 9_756 ? 
O1 Y3AL X3CA 135.43(3) . 9_756 ? 
O11 Y3AL X3CA 45.01(3) 1_655 9_756 ? 
O5 Y3AL X3CA 132.96(3) . 9_756 ? 
O3 Y3AL X3CA 42.47(3) . 9_756 ? 
O4 Y3AL X3CA 90.00(3) 15_665 9_756 ? 
Y2AL Y3AL X3CA 64.157(9) 1_655 9_756 ? 
X2 Y3AL X3CA 62.504(10) 15_665 9_756 ? 
X1 Y3AL X3CA 120.219(11) . 9_756 ? 
X2 Y3AL X3CA 171.867(14) 5_655 9_756 ? 
X2 Y3AL X3CA 120.079(13) . 9_756 ? 
O11 T1 O11 138.8(5) . 7 ? 
O11 T1 O7B 104.1(3) . 15_665 ? 
O11 T1 O7B 100.2(2) 7 15_665 ? 
O11 T1 O7B 100.2(2) . 9_666 ? 
O11 T1 O7B 104.1(3) 7 9_666 ? 
O7B T1 O7B 106.5(9) 15_665 9_666 ? 
O11 T1 X3CA 155.3(4) . 15_565 ? 
O11 T1 X3CA 65.85(15) 7 15_565 ? 
O7B T1 X3CA 62.8(4) 15_665 15_565 ? 
O7B T1 X3CA 66.8(3) 9_666 15_565 ? 
O11 T1 X3CA 65.85(15) . 9_656 ? 
O11 T1 X3CA 155.3(4) 7 9_656 ? 
O7B T1 X3CA 66.8(3) 15_665 9_656 ? 
O7B T1 X3CA 62.8(4) 9_666 9_656 ? 
X3CA T1 X3CA 89.5(2) 15_565 9_656 ? 
O12A T2 O12A 79(3) . 7 ? 
O12A T2 O12A 117(3) . 2 ? 
O12A T2 O12A 138(2) 7 2 ? 
O12A T2 O12A 74.1(15) . 4 ? 
O12A T2 O12A 146(2) 7 4 ? 
O12A T2 O12A 74.1(15) 2 4 ? 
O12A T2 O12A 73(3) . 6 ? 
O12A T2 O12A 74.1(15) 7 6 ? 
O12A T2 O12A 146(2) 2 6 ? 
O12A T2 O12A 79(3) 4 6 ? 
O12A T2 O12A 138(2) . 8 ? 
O12A T2 O12A 117(3) 7 8 ? 
O12A T2 O12A 79(3) 2 8 ? 
O12A T2 O12A 73(3) 4 8 ? 
O12A T2 O12A 74.1(15) 6 8 ? 
O12A T2 O12A 146(2) . 5 ? 
O12A T2 O12A 74.1(15) 7 5 ? 
O12A T2 O12A 73(3) 2 5 ? 
O12A T2 O12A 138(2) 4 5 ? 
O12A T2 O12A 117(3) 6 5 ? 
O12A T2 O12A 74.1(15) 8 5 ? 
O12A T2 O12A 74.1(15) . 3 ? 
O12A T2 O12A 73(3) 7 3 ? 
O12A T2 O12A 74.1(15) 2 3 ? 
O12A T2 O12A 117(3) 4 3 ? 
O12A T2 O12A 138(2) 6 3 ? 
O12A T2 O12A 146(2) 8 3 ? 
O12A T2 O12A 79(3) 5 3 ? 
O12A T2 O10 58.5(16) . 13_565 ? 
O12A T2 O10 121.5(16) 7 13_565 ? 
O12A T2 O10 58.5(16) 2 13_565 ? 
O12A T2 O10 58.5(16) 4 13_565 ? 
O12A T2 O10 121.5(16) 6 13_565 ? 
O12A T2 O10 121.5(16) 8 13_565 ? 
O12A T2 O10 121.5(16) 5 13_565 ? 
O12A T2 O10 58.5(16) 3 13_565 ? 
O12A T2 O10 121.5(16) . 9_666 ? 
O12A T2 O10 58.5(16) 7 9_666 ? 
O12A T2 O10 121.5(16) 2 9_666 ? 
O12A T2 O10 121.5(16) 4 9_666 ? 
O12A T2 O10 58.5(16) 6 9_666 ? 
O12A T2 O10 58.5(16) 8 9_666 ? 
O12A T2 O10 58.5(16) 5 9_666 ? 
O12A T2 O10 121.5(16) 3 9_666 ? 
O10 T2 O10 180.0 13_565 9_666 ? 
O12A T2 O12B 19.1(14) . . ? 
O12A T2 O12B 65.3(15) 7 . ? 
O12A T2 O12B 136(2) 2 . ? 
O12A T2 O12B 83.3(14) 4 . ? 
O12A T2 O12B 58.0(17) 6 . ? 
O12A T2 O12B 130.0(10) 8 . ? 
O12A T2 O12B 139.0(10) 5 . ? 
O12A T2 O12B 83.7(14) 3 . ? 
O10 T2 O12B 77.6(8) 13_565 . ? 
O10 T2 O12B 102.4(8) 9_666 . ? 
O12A T2 O12B 136(2) . 2 ? 
O12A T2 O12B 130.0(10) 7 2 ? 
O12A T2 O12B 19.1(14) 2 2 ? 
O12A T2 O12B 83.7(14) 4 2 ? 
O12A T2 O12B 139.0(10) 6 2 ? 
O12A T2 O12B 65.3(15) 8 2 ? 
O12A T2 O12B 58.0(17) 5 2 ? 
O12A T2 O12B 83.3(14) 3 2 ? 
O10 T2 O12B 77.6(8) 13_565 2 ? 
O10 T2 O12B 102.4(8) 9_666 2 ? 
O12B T2 O12B 155.1(16) . 2 ? 
Z1SI O1 Y3AL 134.81(7) . . ? 
Z1SI O1 X1 93.94(5) . . ? 
Y3AL O1 X1 99.82(5) . . ? 
Z1SI O1 X2 123.43(6) . 5_655 ? 
Y3AL O1 X2 96.31(4) . 5_655 ? 
X1 O1 X2 99.99(4) . 5_655 ? 
Z2AS O2 Z2SI 0.00(3) 15_665 15_665 ? 
Z2AS O2 Y3AL 126.53(7) 15_665 . ? 
Z2SI O2 Y3AL 126.53(7) 15_665 . ? 
Z2AS O2 X2 100.31(5) 15_665 . ? 
Z2SI O2 X2 100.31(5) 15_665 . ? 
Y3AL O2 X2 102.92(5) . . ? 
Z2AS O2 X1 128.85(6) 15_665 . ? 
Z2SI O2 X1 128.85(6) 15_665 . ? 
Y3AL O2 X1 94.98(4) . . ? 
X2 O2 X1 97.14(4) . . ? 
Z2AS O3 Z2SI 0.00(4) 12_656 12_656 ? 
Z2AS O3 Y3AL 130.00(7) 12_656 . ? 
Z2SI O3 Y3AL 130.00(7) 12_656 . ? 
Z2AS O3 X2 125.33(6) 12_656 15_665 ? 
Z2SI O3 X2 125.33(6) 12_656 15_665 ? 
Y3AL O3 X2 95.51(5) . 15_665 ? 
Z2AS O3 X3CA 101.69(6) 12_656 9_756 ? 
Z2SI O3 X3CA 101.69(6) 12_656 9_756 ? 
Y3AL O3 X3CA 102.40(5) . 9_756 ? 
X2 O3 X3CA 94.50(4) 15_665 9_756 ? 
Z2AS O4 Z2SI 0.00(3) 15_665 15_665 ? 
Z2AS O4 Y2AS 128.39(7) 15_665 7_655 ? 
Z2SI O4 Y2AS 128.39(7) 15_665 7_655 ? 
Z2AS O4 Y2AL 128.39(7) 15_665 7_655 ? 
Z2SI O4 Y2AL 128.39(7) 15_665 7_655 ? 
Y2AS O4 Y2AL 0.0 7_655 7_655 ? 
Z2AS O4 Y3FE 131.90(6) 15_665 15_666 ? 
Z2SI O4 Y3FE 131.90(6) 15_665 15_666 ? 
Y2AS O4 Y3FE 96.16(5) 7_655 15_666 ? 
Y2AL O4 Y3FE 96.16(5) 7_655 15_666 ? 
Z2AS O4 Y3AL 131.90(6) 15_665 15_666 ? 
Z2SI O4 Y3AL 131.90(6) 15_665 15_666 ? 
Y2AS O4 Y3AL 96.16(5) 7_655 15_666 ? 
Y2AL O4 Y3AL 96.16(5) 7_655 15_666 ? 
Y3FE O4 Y3AL 0.000(16) 15_666 15_666 ? 
Z2AS O4 X2 96.98(5) 15_665 . ? 
Z2SI O4 X2 96.98(5) 15_665 . ? 
Y2AS O4 X2 99.23(4) 7_655 . ? 
Y2AL O4 X2 99.23(4) 7_655 . ? 
Y3FE O4 X2 91.89(4) 15_666 . ? 
Y3AL O4 X2 91.89(4) 15_666 . ? 
Z3 O5 Y3AL 125.55(6) 7_545 . ? 
Z3 O5 X2 107.18(6) 7_545 5_655 ? 
Y3AL O5 X2 98.52(4) . 5_655 ? 
Z3 O5 X2 122.45(6) 7_545 . ? 
Y3AL O5 X2 99.78(5) . . ? 
X2 O5 X2 97.60(4) 5_655 . ? 
Z3 O6 Y1 119.38(7) 6_565 . ? 
Z3 O6 X4 99.57(6) 6_565 . ? 
Y1 O6 X4 27.11(5) . . ? 
Z3 O6 X3CA 150.07(7) 6_565 1_564 ? 
Y1 O6 X3CA 89.68(5) . 1_564 ? 
X4 O6 X3CA 110.27(5) . 1_564 ? 
Z3 O6 X3CA 91.12(5) 6_565 4_664 ? 
Y1 O6 X3CA 79.21(5) . 4_664 ? 
X4 O6 X3CA 97.70(5) . 4_664 ? 
X3CA O6 X3CA 87.30(4) 1_564 4_664 ? 
Z3 O6 X2 82.23(5) 6_565 7_655 ? 
Y1 O6 X2 138.97(5) . 7_655 ? 
X4 O6 X2 123.74(5) . 7_655 ? 
X3CA O6 X2 79.37(3) 1_564 7_655 ? 
X3CA O6 X2 138.55(4) 4_664 7_655 ? 
O7B O7A Z2AS 85.4(9) . 1_565 ? 
O7B O7A Z2SI 85.4(9) . 1_565 ? 
Z2AS O7A Z2SI 0.00(4) 1_565 1_565 ? 
O7B O7A O12B 116.1(13) . 15_666 ? 
Z2AS O7A O12B 157.5(11) 1_565 15_666 ? 
Z2SI O7A O12B 157.5(11) 1_565 15_666 ? 
O7B O7A X3CA 84.2(9) . 1_565 ? 
Z2AS O7A X3CA 128.8(2) 1_565 1_565 ? 
Z2SI O7A X3CA 128.8(2) 1_565 1_565 ? 
O12B O7A X3CA 63.9(7) 15_666 1_565 ? 
O7B O7A X3CA 177.3(10) . 3 ? 
Z2AS O7A X3CA 97.1(6) 1_565 3 ? 
Z2SI O7A X3CA 97.1(6) 1_565 3 ? 
O12B O7A X3CA 61.4(8) 15_666 3 ? 
X3CA O7A X3CA 95.0(4) 1_565 3 ? 
O7B O7A X3CA 74.1(10) . 7_656 ? 
Z2AS O7A X3CA 127.2(4) 1_565 7_656 ? 
Z2SI O7A X3CA 127.2(4) 1_565 7_656 ? 
O12B O7A X3CA 58.8(8) 15_666 7_656 ? 
X3CA O7A X3CA 97.4(2) 1_565 7_656 ? 
X3CA O7A X3CA 103.5(3) 3 7_656 ? 
O7A O7B T1 161.6(12) . 9_666 ? 
O7A O7B Z2SI 76.1(11) . 1_565 ? 
T1 O7B Z2SI 121.5(13) 9_666 1_565 ? 
O7A O7B Z2AS 76.1(11) . 1_565 ? 
T1 O7B Z2AS 121.5(13) 9_666 1_565 ? 
Z2SI O7B Z2AS 0.00(4) 1_565 1_565 ? 
O7A O7B X3CA 83.3(11) . 1_565 ? 
T1 O7B X3CA 81.5(4) 9_666 1_565 ? 
Z2SI O7B X3CA 126.1(6) 1_565 1_565 ? 
Z2AS O7B X3CA 126.1(6) 1_565 1_565 ? 
O7A O7B X3CA 94.4(12) . 7_656 ? 
T1 O7B X3CA 78.0(5) 9_666 7_656 ? 
Z2SI O7B X3CA 130.6(4) 1_565 7_656 ? 
Z2AS O7B X3CA 130.6(4) 1_565 7_656 ? 
X3CA O7B X3CA 99.9(2) 1_565 7_656 ? 
O7A O7B X3CA 2.2(8) . 3 ? 
T1 O7B X3CA 159.8(5) 9_666 3 ? 
Z2SI O7B X3CA 78.2(9) 1_565 3 ? 
Z2AS O7B X3CA 78.2(9) 1_565 3 ? 
X3CA O7B X3CA 82.7(6) 1_565 3 ? 
X3CA O7B X3CA 92.4(6) 7_656 3 ? 
Z3 O8 Y2AS 125.82(6) 7 1_665 ? 
Z3 O8 Y2AL 125.82(6) 7 1_665 ? 
Y2AS O8 Y2AL 0.0 1_665 1_665 ? 
Z3 O8 X2 121.90(6) 7 7_655 ? 
Y2AS O8 X2 105.15(5) 1_665 7_655 ? 
Y2AL O8 X2 105.15(5) 1_665 7_655 ? 
Z3 O8 X3CA 102.22(5) 7 1_564 ? 
Y2AS O8 X3CA 101.42(5) 1_665 1_564 ? 
Y2AL O8 X3CA 101.42(5) 1_665 1_564 ? 
X2 O8 X3CA 91.88(4) 7_655 1_564 ? 
Z3 O9 Z3 134.42(10) . 7 ? 
Z3 O9 X4 136.53(6) . . ? 
Z3 O9 X4 87.45(4) 7 . ? 
Z3 O9 X4 87.46(4) . 5_655 ? 
Z3 O9 X4 136.53(6) 7 5_655 ? 
X4 O9 X4 56.87(6) . 5_655 ? 
O12A O10 O12A 75.3(9) 16_666 13_666 ? 
O12A O10 O12A 120(2) 16_666 15_666 ? 
O12A O10 O12A 75.3(9) 13_666 15_666 ? 
O12A O10 O12A 75.3(9) 16_666 14_666 ? 
O12A O10 O12A 120(2) 13_666 14_666 ? 
O12A O10 O12A 75.3(9) 15_666 14_666 ? 
O12A O10 T2 59.8(10) 16_666 9_666 ? 
O12A O10 T2 59.8(10) 13_666 9_666 ? 
O12A O10 T2 59.8(10) 15_666 9_666 ? 
O12A O10 T2 59.8(10) 14_666 9_666 ? 
O12A O10 Y1 120.2(10) 16_666 1_556 ? 
O12A O10 Y1 120.2(10) 13_666 1_556 ? 
O12A O10 Y1 120.2(10) 15_666 1_556 ? 
O12A O10 Y1 120.2(10) 14_666 1_556 ? 
T2 O10 Y1 180.000(1) 9_666 1_556 ? 
O12A O10 X3CA 133.2(10) 16_666 1_565 ? 
O12A O10 X3CA 132.4(10) 13_666 1_565 ? 
O12A O10 X3CA 57.8(10) 15_666 1_565 ? 
O12A O10 X3CA 58.4(10) 14_666 1_565 ? 
T2 O10 X3CA 98.60(9) 9_666 1_565 ? 
Y1 O10 X3CA 81.40(9) 1_556 1_565 ? 
O12A O10 X3CA 57.8(10) 16_666 2_655 ? 
O12A O10 X3CA 58.4(10) 13_666 2_655 ? 
O12A O10 X3CA 133.2(10) 15_666 2_655 ? 
O12A O10 X3CA 132.4(10) 14_666 2_655 ? 
T2 O10 X3CA 98.60(9) 9_666 2_655 ? 
Y1 O10 X3CA 81.40(9) 1_556 2_655 ? 
X3CA O10 X3CA 162.81(19) 1_565 2_655 ? 
O12A O10 X3CA 132.4(10) 16_666 3 ? 
O12A O10 X3CA 57.8(10) 13_666 3 ? 
O12A O10 X3CA 58.4(10) 15_666 3 ? 
O12A O10 X3CA 133.2(10) 14_666 3 ? 
T2 O10 X3CA 98.60(9) 9_666 3 ? 
Y1 O10 X3CA 81.40(9) 1_556 3 ? 
X3CA O10 X3CA 88.72(3) 1_565 3 ? 
X3CA O10 X3CA 88.72(3) 2_655 3 ? 
O12A O10 X3CA 58.4(10) 16_666 4_665 ? 
O12A O10 X3CA 133.2(10) 13_666 4_665 ? 
O12A O10 X3CA 132.4(10) 15_666 4_665 ? 
O12A O10 X3CA 57.8(10) 14_666 4_665 ? 
T2 O10 X3CA 98.60(9) 9_666 4_665 ? 
Y1 O10 X3CA 81.40(9) 1_556 4_665 ? 
X3CA O10 X3CA 88.72(3) 1_565 4_665 ? 
X3CA O10 X3CA 88.72(3) 2_655 4_665 ? 
X3CA O10 X3CA 162.81(19) 3 4_665 ? 
T1 O11 Y2AL 133.74(8) . . ? 
T1 O11 Y3FE 125.26(7) . 1_455 ? 
Y2AL O11 Y3FE 100.01(5) . 1_455 ? 
T1 O11 Y3AL 125.26(7) . 1_455 ? 
Y2AL O11 Y3AL 100.01(5) . 1_455 ? 
Y3FE O11 Y3AL 0.00(3) 1_455 1_455 ? 
T1 O11 X3CA 79.9(3) . 9_656 ? 
Y2AL O11 X3CA 102.63(5) . 9_656 ? 
Y3FE O11 X3CA 100.63(5) 1_455 9_656 ? 
Y3AL O11 X3CA 100.63(5) 1_455 9_656 ? 
O12B O12A O10 179(4) . 13_565 ? 
O12B O12A T2 119(4) . . ? 
O10 O12A T2 61.8(16) 13_565 . ? 
O12B O12A O12B 63(3) . 6 ? 
O10 O12A O12B 117.0(18) 13_565 6 ? 
T2 O12A O12B 74.7(16) . 6 ? 
O12B O12A O12A 73(3) . 6 ? 
O10 O12A O12A 107.4(16) 13_565 6 ? 
T2 O12A O12A 53.3(14) . 6 ? 
O12B O12A O12A 24.1(10) 6 6 ? 
O12B O12A O12A 128(4) . 4 ? 
O10 O12A O12A 52.3(5) 13_565 4 ? 
T2 O12A O12A 52.9(7) . 4 ? 
O12B O12A O12A 65.4(16) 6 4 ? 
O12A O12A O12A 64(2) 6 4 ? 
O12B O12A O12A 129(4) . 3 ? 
O10 O12A O12A 52.3(5) 13_565 3 ? 
T2 O12A O12A 52.9(7) . 3 ? 
O12B O12A O12A 125.7(11) 6 3 ? 
O12A O12A O12A 101.9(6) 6 3 ? 
O12A O12A O12A 90.000(6) 4 3 ? 
O12B O12A O12A 79(3) . 7 ? 
O10 O12A O12A 101.9(17) 13_565 7 ? 
T2 O12A O12A 50.5(14) . 7 ? 
O12B O12A O12A 80(3) 6 7 ? 
O12A O12A O12A 58(3) 6 7 ? 
O12A O12A O12A 101.2(6) 4 7 ? 
O12A O12A O12A 58(2) 3 7 ? 
O12B O12A O12B 74(3) . 7 ? 
O10 O12A O12B 107.1(17) 13_565 7 ? 
T2 O12A O12B 69.3(13) . 7 ? 
O12B O12A O12B 96(3) 6 7 ? 
O12A O12A O12B 78(3) 6 7 ? 
O12A O12A O12B 121.9(10) 4 7 ? 
O12A O12A O12B 55.4(16) 3 7 ? 
O12A O12A O12B 22.3(9) 7 7 ? 
O12B O12A X3FE 86(3) . 15_565 ? 
O10 O12A X3FE 93.5(14) 13_565 15_565 ? 
T2 O12A X3FE 122.1(16) . 15_565 ? 
O12B O12A X3FE 149(2) 6 15_565 ? 
O12A O12A X3FE 147(3) 6 15_565 ? 
O12A O12A X3FE 145.0(12) 4 15_565 ? 
O12A O12A X3FE 70.2(15) 3 15_565 ? 
O12A O12A X3FE 92.4(16) 7 15_565 ? 
O12B O12A X3FE 70.6(11) 7 15_565 ? 
O12B O12A X3CA 86(3) . 15_565 ? 
O10 O12A X3CA 93.5(14) 13_565 15_565 ? 
T2 O12A X3CA 122.1(16) . 15_565 ? 
O12B O12A X3CA 149(2) 6 15_565 ? 
O12A O12A X3CA 147(3) 6 15_565 ? 
O12A O12A X3CA 145.0(12) 4 15_565 ? 
O12A O12A X3CA 70.2(15) 3 15_565 ? 
O12A O12A X3CA 92.4(16) 7 15_565 ? 
O12B O12A X3CA 70.6(11) 7 15_565 ? 
X3FE O12A X3CA 0.00(2) 15_565 15_565 ? 
O12B O12A X3FE 86(3) . 14_665 ? 
O10 O12A X3FE 92.8(14) 13_565 14_665 ? 
T2 O12A X3FE 121.2(16) . 14_665 ? 
O12B O12A X3FE 72.4(12) 6 14_665 ? 
O12A O12A X3FE 94.5(16) 6 14_665 ? 
O12A O12A X3FE 69.2(15) 4 14_665 ? 
O12A O12A X3FE 144.5(12) 3 14_665 ? 
O12A O12A X3FE 152(3) 7 14_665 ? 
O12B O12A X3FE 160(2) 7 14_665 ? 
X3FE O12A X3FE 110.7(9) 15_565 14_665 ? 
X3CA O12A X3FE 110.7(9) 15_565 14_665 ? 
O12A O12B O12B 92(3) . 6 ? 
O12A O12B O12A 83(3) . 6 ? 
O12B O12B O12A 25.2(10) 6 6 ? 
O12A O12B O12B 83(3) . 7 ? 
O12B O12B O12B 106(3) 6 7 ? 
O12A O12B O12B 81(2) 6 7 ? 
O12A O12B O12A 78(3) . 7 ? 
O12B O12B O12A 84(2) 6 7 ? 
O12A O12B O12A 59(3) 6 7 ? 
O12B O12B O12A 22.6(9) 7 7 ? 
O12A O12B T2 42(3) . . ? 
O12B O12B T2 66.9(6) 6 . ? 
O12A O12B T2 47.3(11) 6 . ? 
O12B O12B T2 62.0(6) 7 . ? 
O12A O12B T2 45.4(10) 7 . ? 
O12A O12B O7A 135(3) . 15_665 ? 
O12B O12B O7A 116.9(7) 6 15_665 ? 
O12A O12B O7A 137.0(14) 6 15_665 ? 
O12B O12B O7A 117.6(7) 7 15_665 ? 
O12A O12B O7A 135.5(14) 7 15_665 ? 
T2 O12B O7A 175.7(16) . 15_665 ? 
O12A O12B X3CA 78(3) . 15_565 ? 
O12B O12B X3CA 168.6(12) 6 15_565 ? 
O12A O12B X3CA 146.6(13) 6 15_565 ? 
O12B O12B X3CA 69.9(15) 7 15_565 ? 
O12A O12B X3CA 90.5(16) 7 15_565 ? 
T2 O12B X3CA 102.2(11) . 15_565 ? 
O7A O12B X3CA 73.9(7) 15_665 15_565 ? 
O12A O12B X3FE 78(3) . 15_565 ? 
O12B O12B X3FE 168.6(12) 6 15_565 ? 
O12A O12B X3FE 146.6(13) 6 15_565 ? 
O12B O12B X3FE 69.9(15) 7 15_565 ? 
O12A O12B X3FE 90.5(16) 7 15_565 ? 
T2 O12B X3FE 102.2(11) . 15_565 ? 
O7A O12B X3FE 73.9(7) 15_665 15_565 ? 
X3CA O12B X3FE 0.000(19) 15_565 15_565 ? 
O12A O12B X3FE 143(3) . 9_656 ? 
O12B O12B X3FE 73.3(17) 6 9_656 ? 
O12A O12B X3FE 69.3(12) 6 9_656 ? 
O12B O12B X3FE 69.4(13) 7 9_656 ? 
O12A O12B X3FE 66.9(10) 7 9_656 ? 
T2 O12B X3FE 101.9(9) . 9_656 ? 
O7A O12B X3FE 81.6(12) 15_665 9_656 ? 
X3CA O12B X3FE 113.7(9) 15_565 9_656 ? 
X3FE O12B X3FE 113.7(9) 15_565 9_656 ? 
O12A O12B X3CA 143(3) . 9_656 ? 
O12B O12B X3CA 73.3(17) 6 9_656 ? 
O12A O12B X3CA 69.3(12) 6 9_656 ? 
O12B O12B X3CA 69.4(13) 7 9_656 ? 
O12A O12B X3CA 66.9(10) 7 9_656 ? 
T2 O12B X3CA 101.9(9) . 9_656 ? 
O7A O12B X3CA 81.6(12) 15_665 9_656 ? 
X3CA O12B X3CA 113.7(9) 15_565 9_656 ? 
X3FE O12B X3CA 113.7(9) 15_565 9_656 ? 
X3FE O12B X3CA 0.00(2) 9_656 9_656 ? 
O12A O12B X3CA 78(3) . 14_665 ? 
O12B O12B X3CA 73.0(17) 6 14_665 ? 
O12A O12B X3CA 94.2(16) 6 14_665 ? 
O12B O12B X3CA 161.2(15) 7 14_665 ? 
O12A O12B X3CA 146.3(12) 7 14_665 ? 
T2 O12B X3CA 101.8(11) . 14_665 ? 
O7A O12B X3CA 77.8(8) 15_665 14_665 ? 
X3CA O12B X3CA 107.3(8) 15_565 14_665 ? 
X3FE O12B X3CA 107.3(8) 15_565 14_665 ? 
X3FE O12B X3CA 126.2(10) 9_656 14_665 ? 
X3CA O12B X3CA 126.2(10) 9_656 14_665 ? 
 
_diffrn_measured_fraction_theta_max    0.996 
_diffrn_reflns_theta_full              33.15 
_diffrn_measured_fraction_theta_full   0.996 
_refine_diff_density_max    0.548 
_refine_diff_density_min   -0.692 
_refine_diff_density_rms    0.092 
