 
data_Na2MgSi5O12
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             Na-garnet
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum             'Na3 O12 Si5'
_chemical_formula_weight          401.42
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Na'  'Na'   0.0362   0.0249
 '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'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            tetragonal
_symmetry_space_group_name_H-M    'I 41/ a c d'
_symmetry_space_group_name_Hall   '-I 4bd 2c'
_symmetry_Int_Tables_number       ?
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-y+1/4, x+3/4, z+1/4'
 'y+1/4, -x+1/4, z+3/4'
 '-x+1/2, y, -z'
 'x, -y, -z+1/2'
 'y+1/4, x+3/4, -z+3/4'
 '-y+1/4, -x+1/4, -z+1/4'
 'x+1/2, y+1/2, z+1/2'
 '-x+1, -y+1/2, z+1'
 '-y+3/4, x+5/4, z+3/4'
 'y+3/4, -x+3/4, z+5/4'
 '-x+1, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z+1'
 'y+3/4, x+5/4, -z+5/4'
 '-y+3/4, -x+3/4, -z+3/4'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'y-1/4, -x-3/4, -z-1/4'
 '-y-1/4, x-1/4, -z-3/4'
 'x-1/2, -y, z'
 '-x, y, z-1/2'
 '-y-1/4, -x-3/4, z-3/4'
 'y-1/4, x-1/4, z-1/4'
 '-x+1/2, -y+1/2, -z+1/2'
 'x, y+1/2, -z'
 'y+1/4, -x-1/4, -z+1/4'
 '-y+1/4, x+1/4, -z-1/4'
 'x, -y+1/2, z+1/2'
 '-x+1/2, y+1/2, z'
 '-y+1/4, -x-1/4, z-1/4'
 'y+1/4, x+1/4, z+1/4'
 
_cell_length_a                    11.3966(6)
_cell_length_b                    11.3966(6)
_cell_length_c                    11.3369(5)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      1472.46(13)
_cell_formula_units_Z             8
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     3145
_cell_measurement_theta_min       8.32
_cell_measurement_theta_max       24.56
 
_exptl_crystal_description        block
_exptl_crystal_colour             transparent
_exptl_crystal_size_max           0.048
_exptl_crystal_size_mid           0.035
_exptl_crystal_size_min           0.033
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     3.622
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1592
_exptl_absorpt_coefficient_mu     1.243
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.949
_exptl_absorpt_correction_T_max   0.960
_exptl_absorpt_process_details    'Abspack'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       298(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   'Xcalibur 3'
_diffrn_measurement_method        'ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             3716
_diffrn_reflns_av_R_equivalents   0.0342
_diffrn_reflns_av_sigmaI/netI     0.0601
_diffrn_reflns_limit_h_min        -17
_diffrn_reflns_limit_h_max        18
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -7
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          4.38
_diffrn_reflns_theta_max          35.10
_reflns_number_total              771
_reflns_number_gt                 159
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_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)+(0.0005P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    'noref'
_refine_ls_hydrogen_treatment     'noref'
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          771
_refine_ls_number_parameters      50
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0513
_refine_ls_R_factor_gt            0.0402
_refine_ls_wR_factor_ref          0.1252
_refine_ls_wR_factor_gt           0.1274
_refine_ls_goodness_of_fit_ref    1.098
_refine_ls_restrained_S_all       1.112
_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
X1 Na 0.0000 0.2500 0.1250 0.0198(14) Uani 1 4 d S . .
X2 Na 0.1246(3) 0.0000 0.2500 0.0204(10) Uani 1 2 d S . .
Y1 Si 0.0000 0.0000 0.0000 0.0211(5) Uani 1 2 d S . .
Z1 Si 0.0000 0.2500 0.3750 0.0216(11) Uani 1 4 d S . .
Z2 Si 0.3747(3) 0.0000 0.2500 0.0228(8) Uani 1 2 d S . .
O1 O -0.0348(4) 0.0423(4) 0.1474(4) 0.0219(12) Uani 1 1 d . . .
O2 O 0.1492(4) -0.0343(4) 0.0433(4) 0.0256(13) Uani 1 1 d . . .
O3 O 0.0411(4) 0.1470(4) -0.0341(4) 0.0233(12) Uani 1 1 d . . .
 
 
_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
X1 O3 2.203(4) 15_444 ?
X1 O3 2.203(4) . ?
X1 O3 2.203(4) 8 ?
X1 O3 2.203(4) 10_454 ?
X1 O1 2.413(5) 15_444 ?
X1 O1 2.413(5) . ?
X1 O1 2.413(5) 10_454 ?
X1 O1 2.413(5) 8 ?
X1 Z1 2.83423(13) . ?
X1 Z1 2.83422(13) 29_554 ?
X1 Y1 3.18212(14) . ?
X1 Y1 3.18212(14) 8 ?
X2 O2 2.208(5) 8 ?
X2 O2 2.208(5) 3_545 ?
X2 O1 2.209(5) . ?
X2 O1 2.209(5) 6 ?
X2 O2 2.392(4) 6 ?
X2 O2 2.392(4) . ?
X2 O3 2.424(4) 3_545 ?
X2 O3 2.424(4) 8 ?
X2 Z2 2.848(4) 18_556 ?
X2 Z2 2.850(4) . ?
X2 Y1 3.1698(17) . ?
X2 Y1 3.1698(17) 6 ?
Y1 O3 1.782(5) 17 ?
Y1 O3 1.782(5) . ?
Y1 O1 1.784(4) 17 ?
Y1 O1 1.784(4) . ?
Y1 O2 1.812(5) . ?
Y1 O2 1.812(5) 17 ?
Y1 X2 3.1698(17) 17 ?
Y1 X1 3.18212(14) 17 ?
Y1 X2 3.1877(17) 20_556 ?
Y1 X2 3.1877(17) 4_554 ?
Z1 O3 1.630(5) 15_444 ?
Z1 O3 1.630(5) 29 ?
Z1 O3 1.630(5) 22_556 ?
Z1 O3 1.630(5) 8 ?
Z1 X1 2.83422(12) 19_566 ?
Z1 X2 3.4844(16) 28_556 ?
Z1 X2 3.4844(16) 19_566 ?
Z1 X2 3.4844(16) 10_454 ?
Z2 O2 1.619(5) 3_545 ?
Z2 O2 1.619(5) 8 ?
Z2 O1 1.628(5) 18_656 ?
Z2 O1 1.628(5) 21_655 ?
Z2 X2 2.848(4) 18_656 ?
Z2 X2 3.4778(15) 4_554 ?
Z2 X2 3.4778(15) 3_545 ?
Z2 X1 3.4880(13) 25 ?
Z2 X1 3.4880(13) 27 ?
O1 Z2 1.628(5) 18_556 ?
O2 Z2 1.619(5) 4_554 ?
O2 X2 2.208(5) 4_554 ?
O3 Z1 1.630(5) 29_554 ?
O3 X2 2.424(4) 4_554 ?
 
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 X1 O3 153.8(2) 15_444 . ?
O3 X1 O3 70.0(2) 15_444 8 ?
O3 X1 O3 116.4(2) . 8 ?
O3 X1 O3 116.4(2) 15_444 10_454 ?
O3 X1 O3 70.0(2) . 10_454 ?
O3 X1 O3 153.8(2) 8 10_454 ?
O3 X1 O1 66.34(15) 15_444 15_444 ?
O3 X1 O1 92.01(14) . 15_444 ?
O3 X1 O1 125.02(16) 8 15_444 ?
O3 X1 O1 78.02(15) 10_454 15_444 ?
O3 X1 O1 92.01(14) 15_444 . ?
O3 X1 O1 66.34(15) . . ?
O3 X1 O1 78.02(15) 8 . ?
O3 X1 O1 125.02(16) 10_454 . ?
O1 X1 O1 71.9(2) 15_444 . ?
O3 X1 O1 78.02(15) 15_444 10_454 ?
O3 X1 O1 125.02(16) . 10_454 ?
O3 X1 O1 92.01(14) 8 10_454 ?
O3 X1 O1 66.34(15) 10_454 10_454 ?
O1 X1 O1 109.5(2) 15_444 10_454 ?
O1 X1 O1 167.9(2) . 10_454 ?
O3 X1 O1 125.02(16) 15_444 8 ?
O3 X1 O1 78.02(15) . 8 ?
O3 X1 O1 66.34(15) 8 8 ?
O3 X1 O1 92.01(14) 10_454 8 ?
O1 X1 O1 167.9(2) 15_444 8 ?
O1 X1 O1 109.5(2) . 8 ?
O1 X1 O1 71.9(2) 10_454 8 ?
O3 X1 Z1 35.01(12) 15_444 . ?
O3 X1 Z1 144.99(12) . . ?
O3 X1 Z1 35.01(12) 8 . ?
O3 X1 Z1 144.99(12) 10_454 . ?
O1 X1 Z1 96.05(10) 15_444 . ?
O1 X1 Z1 83.95(10) . . ?
O1 X1 Z1 83.95(10) 10_454 . ?
O1 X1 Z1 96.05(10) 8 . ?
O3 X1 Z1 144.99(12) 15_444 29_554 ?
O3 X1 Z1 35.01(12) . 29_554 ?
O3 X1 Z1 144.99(12) 8 29_554 ?
O3 X1 Z1 35.01(12) 10_454 29_554 ?
O1 X1 Z1 83.95(10) 15_444 29_554 ?
O1 X1 Z1 96.05(10) . 29_554 ?
O1 X1 Z1 96.05(10) 10_454 29_554 ?
O1 X1 Z1 83.95(10) 8 29_554 ?
Z1 X1 Z1 180.0 . 29_554 ?
O3 X1 Y1 123.73(10) 15_444 . ?
O3 X1 Y1 32.67(12) . . ?
O3 X1 Y1 100.03(11) 8 . ?
O3 X1 Y1 96.45(12) 10_454 . ?
O1 X1 Y1 78.82(11) 15_444 . ?
O1 X1 Y1 33.77(10) . . ?
O1 X1 Y1 157.68(11) 10_454 . ?
O1 X1 Y1 95.74(11) 8 . ?
Z1 X1 Y1 116.445(2) . . ?
Z1 X1 Y1 63.555(2) 29_554 . ?
O3 X1 Y1 96.45(12) 15_444 8 ?
O3 X1 Y1 100.03(11) . 8 ?
O3 X1 Y1 32.67(12) 8 8 ?
O3 X1 Y1 123.73(10) 10_454 8 ?
O1 X1 Y1 157.68(11) 15_444 8 ?
O1 X1 Y1 95.74(11) . 8 ?
O1 X1 Y1 78.82(11) 10_454 8 ?
O1 X1 Y1 33.77(10) 8 8 ?
Z1 X1 Y1 63.555(2) . 8 ?
Z1 X1 Y1 116.445(2) 29_554 8 ?
Y1 X1 Y1 101.439(1) . 8 ?
O2 X2 O2 68.9(3) 8 3_545 ?
O2 X2 O1 116.54(17) 8 . ?
O2 X2 O1 155.26(16) 3_545 . ?
O2 X2 O1 155.26(16) 8 6 ?
O2 X2 O1 116.54(17) 3_545 6 ?
O1 X2 O1 69.5(3) . 6 ?
O2 X2 O2 92.07(16) 8 6 ?
O2 X2 O2 76.7(2) 3_545 6 ?
O1 X2 O2 125.2(2) . 6 ?
O1 X2 O2 67.45(16) 6 6 ?
O2 X2 O2 76.7(2) 8 . ?
O2 X2 O2 92.07(16) 3_545 . ?
O1 X2 O2 67.45(16) . . ?
O1 X2 O2 125.2(2) 6 . ?
O2 X2 O2 166.5(3) 6 . ?
O2 X2 O3 124.0(2) 8 3_545 ?
O2 X2 O3 66.93(16) 3_545 3_545 ?
O1 X2 O3 92.69(17) . 3_545 ?
O1 X2 O3 77.66(18) 6 3_545 ?
O2 X2 O3 109.19(14) 6 3_545 ?
O2 X2 O3 72.24(14) . 3_545 ?
O2 X2 O3 66.93(16) 8 8 ?
O2 X2 O3 124.0(2) 3_545 8 ?
O1 X2 O3 77.66(18) . 8 ?
O1 X2 O3 92.69(17) 6 8 ?
O2 X2 O3 72.24(14) 6 8 ?
O2 X2 O3 109.19(14) . 8 ?
O3 X2 O3 168.4(3) 3_545 8 ?
O2 X2 Z2 145.53(13) 8 18_556 ?
O2 X2 Z2 145.53(13) 3_545 18_556 ?
O1 X2 Z2 34.74(13) . 18_556 ?
O1 X2 Z2 34.74(13) 6 18_556 ?
O2 X2 Z2 96.74(15) 6 18_556 ?
O2 X2 Z2 96.74(15) . 18_556 ?
O3 X2 Z2 84.18(15) 3_545 18_556 ?
O3 X2 Z2 84.18(15) 8 18_556 ?
O2 X2 Z2 34.47(13) 8 . ?
O2 X2 Z2 34.47(13) 3_545 . ?
O1 X2 Z2 145.26(13) . . ?
O1 X2 Z2 145.26(13) 6 . ?
O2 X2 Z2 83.26(15) 6 . ?
O2 X2 Z2 83.26(15) . . ?
O3 X2 Z2 95.82(15) 3_545 . ?
O3 X2 Z2 95.82(15) 8 . ?
Z2 X2 Z2 180.0 18_556 . ?
O2 X2 Y1 99.81(12) 8 . ?
O2 X2 Y1 124.62(13) 3_545 . ?
O1 X2 Y1 33.00(11) . . ?
O1 X2 Y1 95.89(16) 6 . ?
O2 X2 Y1 158.18(18) 6 . ?
O2 X2 Y1 34.58(12) . . ?
O3 X2 Y1 79.15(12) 3_545 . ?
O3 X2 Y1 95.58(12) 8 . ?
Z2 X2 Y1 63.40(6) 18_556 . ?
Z2 X2 Y1 116.60(6) . . ?
O2 X2 Y1 124.62(13) 8 6 ?
O2 X2 Y1 99.81(12) 3_545 6 ?
O1 X2 Y1 95.89(16) . 6 ?
O1 X2 Y1 33.00(11) 6 6 ?
O2 X2 Y1 34.58(12) 6 6 ?
O2 X2 Y1 158.18(18) . 6 ?
O3 X2 Y1 95.58(12) 3_545 6 ?
O3 X2 Y1 79.15(12) 8 6 ?
Z2 X2 Y1 63.40(6) 18_556 6 ?
Z2 X2 Y1 116.60(6) . 6 ?
Y1 X2 Y1 126.79(12) . 6 ?
O3 Y1 O3 180.0(4) 17 . ?
O3 Y1 O1 90.4(2) 17 17 ?
O3 Y1 O1 89.6(2) . 17 ?
O3 Y1 O1 89.6(2) 17 . ?
O3 Y1 O1 90.4(2) . . ?
O1 Y1 O1 180.0(4) 17 . ?
O3 Y1 O2 89.2(2) 17 . ?
O3 Y1 O2 90.8(2) . . ?
O1 Y1 O2 89.27(19) 17 . ?
O1 Y1 O2 90.73(19) . . ?
O3 Y1 O2 90.8(2) 17 17 ?
O3 Y1 O2 89.2(2) . 17 ?
O1 Y1 O2 90.73(19) 17 17 ?
O1 Y1 O2 89.27(19) . 17 ?
O2 Y1 O2 180.0(4) . 17 ?
O3 Y1 X2 85.62(14) 17 . ?
O3 Y1 X2 94.38(14) . . ?
O1 Y1 X2 137.58(16) 17 . ?
O1 Y1 X2 42.42(16) . . ?
O2 Y1 X2 48.51(15) . . ?
O2 Y1 X2 131.49(15) 17 . ?
O3 Y1 X2 94.38(14) 17 17 ?
O3 Y1 X2 85.62(14) . 17 ?
O1 Y1 X2 42.42(16) 17 17 ?
O1 Y1 X2 137.58(16) . 17 ?
O2 Y1 X2 131.49(15) . 17 ?
O2 Y1 X2 48.51(15) 17 17 ?
X2 Y1 X2 180.0 . 17 ?
O3 Y1 X1 138.16(14) 17 . ?
O3 Y1 X1 41.84(14) . . ?
O1 Y1 X1 131.24(15) 17 . ?
O1 Y1 X1 48.76(15) . . ?
O2 Y1 X1 94.15(13) . . ?
O2 Y1 X1 85.85(13) 17 . ?
X2 Y1 X1 66.535(13) . . ?
X2 Y1 X1 113.465(13) 17 . ?
O3 Y1 X1 41.84(14) 17 17 ?
O3 Y1 X1 138.16(14) . 17 ?
O1 Y1 X1 48.76(15) 17 17 ?
O1 Y1 X1 131.24(15) . 17 ?
O2 Y1 X1 85.85(13) . 17 ?
O2 Y1 X1 94.15(13) 17 17 ?
X2 Y1 X1 113.465(13) . 17 ?
X2 Y1 X1 66.535(13) 17 17 ?
X1 Y1 X1 180.0 . 17 ?
O3 Y1 X2 48.95(15) 17 20_556 ?
O3 Y1 X2 131.05(15) . 20_556 ?
O1 Y1 X2 94.43(16) 17 20_556 ?
O1 Y1 X2 85.57(16) . 20_556 ?
O2 Y1 X2 137.88(15) . 20_556 ?
O2 Y1 X2 42.12(15) 17 20_556 ?
X2 Y1 X2 113.59(7) . 20_556 ?
X2 Y1 X2 66.41(7) 17 20_556 ?
X1 Y1 X2 113.68(5) . 20_556 ?
X1 Y1 X2 66.32(5) 17 20_556 ?
O3 Y1 X2 131.05(15) 17 4_554 ?
O3 Y1 X2 48.95(15) . 4_554 ?
O1 Y1 X2 85.57(16) 17 4_554 ?
O1 Y1 X2 94.43(16) . 4_554 ?
O2 Y1 X2 42.12(15) . 4_554 ?
O2 Y1 X2 137.88(15) 17 4_554 ?
X2 Y1 X2 66.41(7) . 4_554 ?
X2 Y1 X2 113.59(7) 17 4_554 ?
X1 Y1 X2 66.32(5) . 4_554 ?
X1 Y1 X2 113.68(5) 17 4_554 ?
X2 Y1 X2 180.0 20_556 4_554 ?
O3 Z1 O3 113.53(16) 15_444 29 ?
O3 Z1 O3 113.53(16) 15_444 22_556 ?
O3 Z1 O3 101.6(3) 29 22_556 ?
O3 Z1 O3 101.6(3) 15_444 8 ?
O3 Z1 O3 113.53(17) 29 8 ?
O3 Z1 O3 113.53(16) 22_556 8 ?
O3 Z1 X1 50.82(15) 15_444 . ?
O3 Z1 X1 129.18(15) 29 . ?
O3 Z1 X1 129.18(15) 22_556 . ?
O3 Z1 X1 50.82(15) 8 . ?
O3 Z1 X1 129.18(15) 15_444 19_566 ?
O3 Z1 X1 50.82(15) 29 19_566 ?
O3 Z1 X1 50.82(15) 22_556 19_566 ?
O3 Z1 X1 129.18(15) 8 19_566 ?
X1 Z1 X1 180.0 . 19_566 ?
O3 Z1 X2 136.75(15) 15_444 28_556 ?
O3 Z1 X2 38.25(14) 29 28_556 ?
O3 Z1 X2 105.75(15) 22_556 28_556 ?
O3 Z1 X2 77.62(15) 8 28_556 ?
X1 Z1 X2 113.998(12) . 28_556 ?
X1 Z1 X2 66.002(12) 19_566 28_556 ?
O3 Z1 X2 77.62(15) 15_444 19_566 ?
O3 Z1 X2 105.75(15) 29 19_566 ?
O3 Z1 X2 38.25(14) 22_556 19_566 ?
O3 Z1 X2 136.75(15) 8 19_566 ?
X1 Z1 X2 113.998(12) . 19_566 ?
X1 Z1 X2 66.002(12) 19_566 19_566 ?
X2 Z1 X2 132.00(2) 28_556 19_566 ?
O3 Z1 X2 105.75(15) 15_444 . ?
O3 Z1 X2 136.75(15) 29 . ?
O3 Z1 X2 77.62(15) 22_556 . ?
O3 Z1 X2 38.25(14) 8 . ?
X1 Z1 X2 66.002(11) . . ?
X1 Z1 X2 113.998(11) 19_566 . ?
X2 Z1 X2 99.521(9) 28_556 . ?
X2 Z1 X2 99.521(9) 19_566 . ?
O3 Z1 X2 38.25(14) 15_444 10_454 ?
O3 Z1 X2 77.62(15) 29 10_454 ?
O3 Z1 X2 136.75(15) 22_556 10_454 ?
O3 Z1 X2 105.75(15) 8 10_454 ?
X1 Z1 X2 66.002(11) . 10_454 ?
X1 Z1 X2 113.998(11) 19_566 10_454 ?
X2 Z1 X2 99.521(8) 28_556 10_454 ?
X2 Z1 X2 99.521(9) 19_566 10_454 ?
X2 Z1 X2 132.00(2) . 10_454 ?
O2 Z2 O2 101.0(4) 3_545 8 ?
O2 Z2 O1 113.4(2) 3_545 18_656 ?
O2 Z2 O1 114.2(2) 8 18_656 ?
O2 Z2 O1 114.2(2) 3_545 21_655 ?
O2 Z2 O1 113.4(2) 8 21_655 ?
O1 Z2 O1 101.3(4) 18_656 21_655 ?
O2 Z2 X2 129.49(19) 3_545 18_656 ?
O2 Z2 X2 129.49(19) 8 18_656 ?
O1 Z2 X2 50.65(19) 18_656 18_656 ?
O1 Z2 X2 50.65(19) 21_655 18_656 ?
O2 Z2 X2 50.51(19) 3_545 . ?
O2 Z2 X2 50.51(19) 8 . ?
O1 Z2 X2 129.35(19) 18_656 . ?
O1 Z2 X2 129.35(19) 21_655 . ?
X2 Z2 X2 180.0 18_656 . ?
O2 Z2 X2 106.2(2) 3_545 4_554 ?
O2 Z2 X2 36.99(16) 8 4_554 ?
O1 Z2 X2 136.00(18) 18_656 4_554 ?
O1 Z2 X2 78.39(17) 21_655 4_554 ?
X2 Z2 X2 114.11(5) 18_656 4_554 ?
X2 Z2 X2 65.89(5) . 4_554 ?
O2 Z2 X2 36.99(16) 3_545 3_545 ?
O2 Z2 X2 106.2(2) 8 3_545 ?
O1 Z2 X2 78.39(17) 18_656 3_545 ?
O1 Z2 X2 136.00(18) 21_655 3_545 ?
X2 Z2 X2 114.11(5) 18_656 3_545 ?
X2 Z2 X2 65.89(5) . 3_545 ?
X2 Z2 X2 131.78(11) 4_554 3_545 ?
O2 Z2 X1 135.79(16) 3_545 25 ?
O2 Z2 X1 78.70(17) 8 25 ?
O1 Z2 X1 37.64(16) 18_656 25 ?
O1 Z2 X1 105.8(2) 21_655 25 ?
X2 Z2 X1 65.82(5) 18_656 25 ?
X2 Z2 X1 114.18(5) . 25 ?
X2 Z2 X1 99.36(6) 4_554 25 ?
X2 Z2 X1 99.90(5) 3_545 25 ?
O2 Z2 X1 78.70(17) 3_545 27 ?
O2 Z2 X1 135.79(16) 8 27 ?
O1 Z2 X1 105.8(2) 18_656 27 ?
O1 Z2 X1 37.64(16) 21_655 27 ?
X2 Z2 X1 65.82(5) 18_656 27 ?
X2 Z2 X1 114.18(5) . 27 ?
X2 Z2 X1 99.90(5) 4_554 27 ?
X2 Z2 X1 99.36(6) 3_545 27 ?
X1 Z2 X1 131.65(9) 25 27 ?
Z2 O1 Y1 136.9(3) 18_556 . ?
Z2 O1 X2 94.6(2) 18_556 . ?
Y1 O1 X2 104.6(2) . . ?
Z2 O1 X1 118.0(2) 18_556 . ?
Y1 O1 X1 97.5(2) . . ?
X2 O1 X1 97.74(18) . . ?
Z2 O2 Y1 136.1(3) 4_554 . ?
Z2 O2 X2 95.0(2) 4_554 4_554 ?
Y1 O2 X2 104.48(19) . 4_554 ?
Z2 O2 X2 119.0(2) 4_554 . ?
Y1 O2 X2 96.9(2) . . ?
X2 O2 X2 98.29(17) 4_554 . ?
Z1 O3 Y1 137.6(3) 29_554 . ?
Z1 O3 X1 94.2(2) 29_554 . ?
Y1 O3 X1 105.5(2) . . ?
Z1 O3 X2 117.1(2) 29_554 4_554 ?
Y1 O3 X2 97.4(2) . 4_554 ?
X1 O3 X2 97.60(16) . 4_554 ?
 
_diffrn_measured_fraction_theta_max    0.940
_diffrn_reflns_theta_full              35.10
_diffrn_measured_fraction_theta_full   0.940
_refine_diff_density_max    0.459
_refine_diff_density_min   -0.496
_refine_diff_density_rms    0.141
