 
data_ab94
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Al Na O8 Si3'
_chemical_formula_weight          262.24
 
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'
 'Na'  'Na'   0.0362   0.0249
 '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'
 '-x, -y, -z'
 '-x+1/2, -y+1/2, -z'
 
_cell_length_a                    7.585(2)
_cell_length_b                    12.516(7)
_cell_length_c                    6.8410(19)
_cell_angle_alpha                 93.58(5)
_cell_angle_beta                  115.97(3)
_cell_angle_gamma                 91.00(5)
_cell_volume                      582.0(4)
_cell_formula_units_Z             4
_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     2.993
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              520
_exptl_absorpt_coefficient_mu     1.055
_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_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             1616
_diffrn_reflns_av_R_equivalents   0.1346
_diffrn_reflns_av_sigmaI/netI     0.1092
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_l_min        -9
_diffrn_reflns_limit_l_max        10
_diffrn_reflns_theta_min          3.32
_diffrn_reflns_theta_max          31.50
_reflns_number_total              471
_reflns_number_gt                 287
_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 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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          471
_refine_ls_number_parameters      58
_refine_ls_number_restraints      16
_refine_ls_R_factor_all           0.2180
_refine_ls_R_factor_gt            0.1513
_refine_ls_wR_factor_ref          0.3989
_refine_ls_wR_factor_gt           0.3406
_refine_ls_goodness_of_fit_ref    1.430
_refine_ls_restrained_S_all       1.412
_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
Na Na 0.255(3) 0.009(5) 0.140(3) 0.18(4) Uani 1 1 d . . .
T1O Si 0.0054(9) 0.1513(13) 0.2150(8) 0.0212(14) Uiso 1 1 d D . .
T1M Si 0.0011(8) 0.8120(12) 0.2267(7) 0.0165(13) Uiso 1 1 d D . .
T2O Si 0.6777(9) 0.0981(13) 0.3134(8) 0.0207(14) Uiso 1 1 d D . .
T2M Si 0.6553(8) 0.8718(12) 0.3500(8) 0.0196(14) Uiso 1 1 d D . .
OA1 O 0.001(3) 0.126(3) 0.975(2) 0.037(5) Uiso 1 1 d . . .
OA2 O 0.552(2) 0.9847(16) 0.272(2) 0.027(3) Uiso 1 1 d D . .
OBO O 0.823(3) 0.073(3) 0.201(3) 0.056(6) Uiso 1 1 d D . .
OBM O 0.796(3) 0.828(5) 0.240(3) 0.043(5) Uiso 1 1 d D . .
OCO O -0.025(2) 0.2780(16) 0.275(2) 0.025(3) Uiso 1 1 d D . .
OCM O 0.007(2) 0.6822(17) 0.200(2) 0.027(4) Uiso 1 1 d D . .
ODO O 0.223(3) 0.114(5) 0.386(2) 0.055(6) Uiso 1 1 d D . .
ODM O 0.194(2) 0.867(4) 0.431(2) 0.041(5) Uiso 1 1 d 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
Na 0.040(9) 0.31(13) 0.116(15) -0.08(3) -0.016(8) 0.09(3)
 
_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
Na OA2 2.066(19) 1_545 ?
Na ODO 2.18(4) . ?
Na OBO 2.30(3) 3_655 ?
Na OA1 2.35(4) 1_554 ?
Na OA1 2.37(6) 3_556 ?
Na OCM 2.75(6) 2_545 ?
Na T1O 2.81(3) . ?
Na ODM 2.93(6) 1_545 ?
Na T1O 2.98(4) 3 ?
Na T2O 3.05(4) . ?
Na OBM 3.29(7) 3_665 ?
Na T2M 3.30(3) 1_545 ?
Na OCO 3.34(5) 2_545 ?
Na T1M 3.34(6) 1_545 ?
Na T1M 3.42(4) 3_565 ?
Na T2M 3.48(2) 3_666 ?
Na Na 3.48(3) 3 ?
Na T2O 3.54(2) 3_655 ?
Na T2O 3.88(4) 3_656 ?
Na Na 4.72(4) 3_656 ?
Na Na 4.87(5) 3_655 ?
T1O OA1 1.640(14) 1_554 ?
T1O OBO 1.64(2) 1_455 ?
T1O ODO 1.643(17) . ?
T1O OCO 1.658(18) . ?
T1O Na 2.98(4) 3 ?
T1M OBM 1.616(14) 1_455 ?
T1M ODM 1.621(17) . ?
T1M OA1 1.619(18) 3_566 ?
T1M OCM 1.627(18) . ?
T1M Na 3.34(6) 1_565 ?
T1M Na 3.42(4) 3_565 ?
T2O ODM 1.608(13) 3_666 ?
T2O OBO 1.624(16) . ?
T2O OA2 1.632(18) 1_545 ?
T2O OCM 1.630(15) 2_545 ?
T2O Na 3.54(2) 3_655 ?
T2O Na 3.88(4) 3_656 ?
T2M ODO 1.626(15) 3_666 ?
T2M OBM 1.632(15) . ?
T2M OA2 1.631(17) . ?
T2M OCO 1.665(17) 2 ?
T2M Na 3.30(3) 1_565 ?
T2M Na 3.48(2) 3_666 ?
OA1 T1M 1.619(18) 3_566 ?
OA1 T1O 1.640(14) 1_556 ?
OA1 Na 2.35(4) 1_556 ?
OA1 Na 2.37(6) 3_556 ?
OA2 T2O 1.632(18) 1_565 ?
OA2 Na 2.066(19) 1_565 ?
OBO T1O 1.64(2) 1_655 ?
OBO Na 2.30(3) 3_655 ?
OBM T1M 1.616(14) 1_655 ?
OBM Na 3.29(7) 3_665 ?
OCO T2M 1.665(17) 2_445 ?
OCO Na 3.34(5) 2_455 ?
OCM T2O 1.630(15) 2_455 ?
OCM Na 2.75(6) 2_455 ?
ODO T2M 1.626(15) 3_666 ?
ODM T2O 1.608(13) 3_666 ?
ODM Na 2.93(6) 1_565 ?
 
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
OA2 Na ODO 104.1(11) 1_545 . ?
OA2 Na OBO 96.6(10) 1_545 3_655 ?
ODO Na OBO 157.6(14) . 3_655 ?
OA2 Na OA1 148(3) 1_545 1_554 ?
ODO Na OA1 69.4(13) . 1_554 ?
OBO Na OA1 88.6(12) 3_655 1_554 ?
OA2 Na OA1 126(3) 1_545 3_556 ?
ODO Na OA1 106.2(19) . 3_556 ?
OBO Na OA1 66.5(13) 3_655 3_556 ?
OA1 Na OA1 85.0(13) 1_554 3_556 ?
OA2 Na OCM 62.0(13) 1_545 2_545 ?
ODO Na OCM 76(2) . 2_545 ?
OBO Na OCM 107.1(18) 3_655 2_545 ?
OA1 Na OCM 86(2) 1_554 2_545 ?
OA1 Na OCM 169.0(16) 3_556 2_545 ?
OA2 Na T1O 137.5(17) 1_545 . ?
ODO Na T1O 35.7(6) . . ?
OBO Na T1O 121.9(10) 3_655 . ?
OA1 Na T1O 35.7(5) 1_554 . ?
OA1 Na T1O 88.2(9) 3_556 . ?
OCM Na T1O 88.1(16) 2_545 . ?
OA2 Na ODM 92.8(16) 1_545 1_545 ?
ODO Na ODM 74.4(19) . 1_545 ?
OBO Na ODM 113(2) 3_655 1_545 ?
OA1 Na ODM 114.4(12) 1_554 1_545 ?
OA1 Na ODM 55.6(13) 3_556 1_545 ?
OCM Na ODM 134.5(8) 2_545 1_545 ?
T1O Na ODM 87.9(10) . 1_545 ?
OA2 Na T1O 116.3(15) 1_545 3 ?
ODO Na T1O 135.2(15) . 3 ?
OBO Na T1O 33.2(8) 3_655 3 ?
OA1 Na T1O 84.7(9) 1_554 3 ?
OA1 Na T1O 33.3(6) 3_556 3 ?
OCM Na T1O 139.3(13) 2_545 3 ?
T1O Na T1O 106.1(6) . 3 ?
ODM Na T1O 84.9(16) 1_545 3 ?
OA2 Na T2O 30.0(9) 1_545 . ?
ODO Na T2O 88.6(15) . . ?
OBO Na T2O 106.0(10) 3_655 . ?
OA1 Na T2O 118(2) 1_554 . ?
OA1 Na T2O 156.2(19) 3_556 . ?
OCM Na T2O 32.1(5) 2_545 . ?
T1O Na T2O 113.7(17) . . ?
ODM Na T2O 113.5(8) 1_545 . ?
T1O Na T2O 136.2(7) 3 . ?
OA2 Na OBM 101.5(17) 1_545 3_665 ?
ODO Na OBM 103(3) . 3_665 ?
OBO Na OBM 64.5(15) 3_655 3_665 ?
OA1 Na OBM 52.4(11) 1_554 3_665 ?
OA1 Na OBM 113.4(9) 3_556 3_665 ?
OCM Na OBM 55.8(13) 2_545 3_665 ?
T1O Na OBM 82.2(13) . 3_665 ?
ODM Na OBM 165.7(7) 1_545 3_665 ?
T1O Na OBM 87.9(9) 3 3_665 ?
T2O Na OBM 80.2(13) . 3_665 ?
OA2 Na T2M 23.5(9) 1_545 1_545 ?
ODO Na T2M 112.0(9) . 1_545 ?
OBO Na T2M 90.4(11) 3_655 1_545 ?
OA1 Na T2M 171(2) 1_554 1_545 ?
OA1 Na T2M 103.0(19) 3_556 1_545 ?
OCM Na T2M 85.5(6) 2_545 1_545 ?
T1O Na T2M 147.4(7) . 1_545 ?
ODM Na T2M 74.4(12) 1_545 1_545 ?
T1O Na T2M 99.4(13) 3 1_545 ?
T2O Na T2M 53.5(4) . 1_545 ?
OBM Na T2M 119.1(10) 3_665 1_545 ?
OA2 Na OCO 52.5(12) 1_545 2_545 ?
ODO Na OCO 119.9(18) . 2_545 ?
OBO Na OCO 79.5(15) 3_655 2_545 ?
OA1 Na OCO 159(2) 1_554 2_545 ?
OA1 Na OCO 74.0(17) 3_556 2_545 ?
OCM Na OCO 114.4(5) 2_545 2_545 ?
T1O Na OCO 144.1(16) . 2_545 ?
ODM Na OCO 56.3(12) 1_545 2_545 ?
T1O Na OCO 75.6(13) 3 2_545 ?
T2O Na OCO 82.5(5) . 2_545 ?
OBM Na OCO 133.3(8) 3_665 2_545 ?
T2M Na OCO 29.0(4) 1_545 2_545 ?
OA2 Na T1M 113(2) 1_545 1_545 ?
ODO Na T1M 90(2) . 1_545 ?
OBO Na T1M 89.3(18) 3_655 1_545 ?
OA1 Na T1M 99.3(12) 1_554 1_545 ?
OA1 Na T1M 26.6(7) 3_556 1_545 ?
OCM Na T1M 163.0(8) 2_545 1_545 ?
T1O Na T1M 87.0(9) . 1_545 ?
ODM Na T1M 29.0(6) 1_545 1_545 ?
T1O Na T1M 57.7(10) 3 1_545 ?
T2O Na T1M 139.4(13) . 1_545 ?
OBM Na T1M 139.2(8) 3_665 1_545 ?
T2M Na T1M 89.9(14) 1_545 1_545 ?
OCO Na T1M 63.2(11) 2_545 1_545 ?
OA2 Na T1M 128(2) 1_545 3_565 ?
ODO Na T1M 86.9(17) . 3_565 ?
OBO Na T1M 73.6(12) 3_655 3_565 ?
OA1 Na T1M 24.9(7) 1_554 3_565 ?
OA1 Na T1M 96.9(7) 3_556 3_565 ?
OCM Na T1M 72.4(14) 2_545 3_565 ?
T1O Na T1M 58.0(8) . 3_565 ?
ODM Na T1M 138.5(8) 1_545 3_565 ?
T1O Na T1M 83.1(5) 3 3_565 ?
T2O Na T1M 102.5(17) . 3_565 ?
OBM Na T1M 27.8(5) 3_665 3_565 ?
T2M Na T1M 146.9(13) 1_545 3_565 ?
OCO Na T1M 153.0(8) 2_545 3_565 ?
T1M Na T1M 118.0(6) 1_545 3_565 ?
OA2 Na T2M 86.5(7) 1_545 3_666 ?
ODO Na T2M 20.3(7) . 3_666 ?
OBO Na T2M 176.4(15) 3_655 3_666 ?
OA1 Na T2M 89.7(10) 1_554 3_666 ?
OA1 Na T2M 110.3(12) 3_556 3_666 ?
OCM Na T2M 75.9(10) 2_545 3_666 ?
T1O Na T2M 55.7(5) . 3_666 ?
ODM Na T2M 64.7(8) 1_545 3_666 ?
T1O Na T2M 143.4(15) 3 3_666 ?
T2O Na T2M 77.6(7) . 3_666 ?
OBM Na T2M 116.7(18) 3_665 3_666 ?
T2M Na T2M 91.8(5) 1_545 3_666 ?
OCO Na T2M 101.2(9) 2_545 3_666 ?
T1M Na T2M 87.9(9) 1_545 3_666 ?
T1M Na T2M 105.8(12) 3_565 3_666 ?
OA2 Na Na 167(3) 1_545 3 ?
ODO Na Na 87.3(10) . 3 ?
OBO Na Na 73.2(9) 3_655 3 ?
OA1 Na Na 42.7(10) 1_554 3 ?
OA1 Na Na 42.3(12) 3_556 3 ?
OCM Na Na 128(3) 2_545 3 ?
T1O Na Na 55.3(7) . 3 ?
ODM Na Na 84.0(18) 1_545 3 ?
T1O Na Na 50.8(10) 3 3 ?
T2O Na Na 160(3) . 3 ?
OBM Na Na 81.9(15) 3_665 3 ?
T2M Na Na 145(3) 1_545 3 ?
OCO Na Na 116(3) 2_545 3 ?
T1M Na Na 60.0(16) 1_545 3 ?
T1M Na Na 58.0(12) 3_565 3 ?
T2M Na Na 103.4(8) 3_666 3 ?
OA2 Na T2O 76.7(6) 1_545 3_655 ?
ODO Na T2O 165(3) . 3_655 ?
OBO Na T2O 21.2(5) 3_655 3_655 ?
OA1 Na T2O 101.7(9) 1_554 3_655 ?
OA1 Na T2O 84.4(10) 3_556 3_655 ?
OCM Na T2O 91.3(10) 2_545 3_655 ?
T1O Na T2O 137.3(10) . 3_655 ?
ODM Na T2O 120.7(18) 1_545 3_655 ?
T1O Na T2O 52.4(5) 3 3_655 ?
T2O Na T2O 85.1(6) . 3_655 ?
OBM Na T2O 62.8(9) 3_665 3_655 ?
T2M Na T2O 74.8(5) 1_545 3_655 ?
OCO Na T2O 72.8(7) 2_545 3_655 ?
T1M Na T2O 103.3(13) 1_545 3_655 ?
T1M Na T2O 81.2(7) 3_565 3_655 ?
T2M Na T2O 162.3(8) 3_666 3_655 ?
Na Na T2O 94.0(8) 3 3_655 ?
OA2 Na T2O 81.1(11) 1_545 3_656 ?
ODO Na T2O 59.8(17) . 3_656 ?
OBO Na T2O 133(2) 3_655 3_656 ?
OA1 Na T2O 117.7(8) 1_554 3_656 ?
OA1 Na T2O 77.5(14) 3_556 3_656 ?
OCM Na T2O 112.4(7) 2_545 3_656 ?
T1O Na T2O 84.0(7) . 3_656 ?
ODM Na T2O 22.2(5) 1_545 3_656 ?
T1O Na T2O 107.0(17) 3 3_656 ?
T2O Na T2O 95.0(5) . 3_656 ?
OBM Na T2O 162.1(15) 3_665 3_656 ?
T2M Na T2O 69.2(7) 1_545 3_656 ?
OCO Na T2O 62.1(9) 2_545 3_656 ?
T1M Na T2O 50.9(7) 1_545 3_656 ?
T1M Na T2O 141.9(6) 3_565 3_656 ?
T2M Na T2O 45.5(5) 3_666 3_656 ?
Na Na T2O 99.6(16) 3 3_656 ?
T2O Na T2O 134.4(15) 3_655 3_656 ?
OA2 Na Na 46.7(5) 1_545 3_656 ?
ODO Na Na 64.6(8) . 3_656 ?
OBO Na Na 137.8(16) 3_655 3_656 ?
OA1 Na Na 133.4(16) 1_554 3_656 ?
OA1 Na Na 114(2) 3_556 3_656 ?
OCM Na Na 76.4(10) 2_545 3_656 ?
T1O Na Na 100.0(8) . 3_656 ?
ODM Na Na 59.8(10) 1_545 3_656 ?
T1O Na Na 135(2) 3 3_656 ?
T2O Na Na 54.9(6) . 3_656 ?
OBM Na Na 132(2) 3_665 3_656 ?
T2M Na Na 47.5(5) 1_545 3_656 ?
OCO Na Na 62.0(10) 2_545 3_656 ?
T1M Na Na 88.4(15) 1_545 3_656 ?
T1M Na Na 142(2) 3_565 3_656 ?
T2M Na Na 44.3(4) 3_666 3_656 ?
Na Na Na 138.1(19) 3 3_656 ?
T2O Na Na 121.3(6) 3_655 3_656 ?
T2O Na Na 40.1(7) 3_656 3_656 ?
OA2 Na Na 44.7(6) 1_545 3_655 ?
ODO Na Na 133(2) . 3_655 ?
OBO Na Na 59.6(6) 3_655 3_655 ?
OA1 Na Na 116(2) 1_554 3_655 ?
OA1 Na Na 120.2(16) 3_556 3_655 ?
OCM Na Na 59.0(11) 2_545 3_655 ?
T1O Na Na 142(3) . 3_655 ?
ODM Na Na 128.4(17) 1_545 3_655 ?
T1O Na Na 90.4(8) 3 3_655 ?
T2O Na Na 46.5(6) . 3_655 ?
OBM Na Na 63.9(11) 3_665 3_655 ?
T2M Na Na 55.7(4) 1_545 3_655 ?
OCO Na Na 72.7(8) 2_545 3_655 ?
T1M Na Na 130.0(18) 1_545 3_655 ?
T1M Na Na 91.4(14) 3_565 3_655 ?
T2M Na Na 123.9(11) 3_666 3_655 ?
Na Na Na 129.9(11) 3 3_655 ?
T2O Na Na 38.6(3) 3_655 3_655 ?
T2O Na Na 124.3(9) 3_656 3_655 ?
Na Na Na 91.0(5) 3_656 3_655 ?
OA1 T1O OBO 102.6(13) 1_554 1_455 ?
OA1 T1O ODO 103.7(10) 1_554 . ?
OBO T1O ODO 113(3) 1_455 . ?
OA1 T1O OCO 115.2(14) 1_554 . ?
OBO T1O OCO 110.8(12) 1_455 . ?
ODO T1O OCO 111(2) . . ?
OA1 T1O Na 56.8(11) 1_554 . ?
OBO T1O Na 103.8(16) 1_455 . ?
ODO T1O Na 50.6(12) . . ?
OCO T1O Na 145.3(13) . . ?
OA1 T1O Na 52.6(13) 1_554 3 ?
OBO T1O Na 50.2(10) 1_455 3 ?
ODO T1O Na 118(2) . 3 ?
OCO T1O Na 131.4(8) . 3 ?
Na T1O Na 73.9(6) . 3 ?
OBM T1M ODM 115.3(14) 1_455 . ?
OBM T1M OA1 108.9(16) 1_455 3_566 ?
ODM T1M OA1 102.1(15) . 3_566 ?
OBM T1M OCM 103(2) 1_455 . ?
ODM T1M OCM 113.1(17) . . ?
OA1 T1M OCM 115.0(11) 3_566 . ?
OBM T1M Na 123(2) 1_455 1_565 ?
ODM T1M Na 61.1(14) . 1_565 ?
OA1 T1M Na 41.0(10) 3_566 1_565 ?
OCM T1M Na 131.7(8) . 1_565 ?
OBM T1M Na 71.9(16) 1_455 3_565 ?
ODM T1M Na 112.5(18) . 3_565 ?
OA1 T1M Na 37.6(8) 3_566 3_565 ?
OCM T1M Na 131.1(9) . 3_565 ?
Na T1M Na 62.0(6) 1_565 3_565 ?
ODM T2O OBO 109.4(10) 3_666 . ?
ODM T2O OA2 112.3(17) 3_666 1_545 ?
OBO T2O OA2 103.5(14) . 1_545 ?
ODM T2O OCM 111.1(16) 3_666 2_545 ?
OBO T2O OCM 117.3(13) . 2_545 ?
OA2 T2O OCM 102.9(10) 1_545 2_545 ?
ODM T2O Na 121.0(10) 3_666 . ?
OBO T2O Na 125.2(10) . . ?
OA2 T2O Na 39.3(11) 1_545 . ?
OCM T2O Na 63.9(12) 2_545 . ?
ODM T2O Na 139.3(8) 3_666 3_655 ?
OBO T2O Na 30.8(9) . 3_655 ?
OA2 T2O Na 82.3(11) 1_545 3_655 ?
OCM T2O Na 101.4(8) 2_545 3_655 ?
Na T2O Na 94.9(6) . 3_655 ?
ODM T2O Na 43.4(16) 3_666 3_656 ?
OBO T2O Na 123.7(11) . 3_656 ?
OA2 T2O Na 69.0(9) 1_545 3_656 ?
OCM T2O Na 118.7(7) 2_545 3_656 ?
Na T2O Na 85.0(5) . 3_656 ?
Na T2O Na 134.4(15) 3_655 3_656 ?
ODO T2M OBM 110.5(9) 3_666 . ?
ODO T2M OA2 107(2) 3_666 . ?
OBM T2M OA2 116(2) . . ?
ODO T2M OCO 111(2) 3_666 2 ?
OBM T2M OCO 105(2) . 2 ?
OA2 T2M OCO 106.9(9) . 2 ?
ODO T2M Na 115.7(12) 3_666 1_565 ?
OBM T2M Na 129.7(12) . 1_565 ?
OA2 T2M Na 30.4(12) . 1_565 ?
OCO T2M Na 76.7(11) 2 1_565 ?
ODO T2M Na 27.7(15) 3_666 3_666 ?
OBM T2M Na 134.0(10) . 3_666 ?
OA2 T2M Na 81.9(10) . 3_666 ?
OCO T2M Na 109.0(10) 2 3_666 ?
Na T2M Na 88.2(5) 1_565 3_666 ?
T1M OA1 T1O 140(2) 3_566 1_556 ?
T1M OA1 Na 117.5(12) 3_566 1_556 ?
T1O OA1 Na 87.6(10) 1_556 1_556 ?
T1M OA1 Na 112.4(13) 3_566 3_556 ?
T1O OA1 Na 94.1(12) 1_556 3_556 ?
Na OA1 Na 95.0(13) 1_556 3_556 ?
T2O OA2 T2M 123.0(10) 1_565 . ?
T2O OA2 Na 110.6(19) 1_565 1_565 ?
T2M OA2 Na 126(2) . 1_565 ?
T2O OBO T1O 127(2) . 1_655 ?
T2O OBO Na 128.0(13) . 3_655 ?
T1O OBO Na 96.6(15) 1_655 3_655 ?
T1M OBM T2M 156(2) 1_655 . ?
T1M OBM Na 80.3(15) 1_655 3_665 ?
T2M OBM Na 106(2) . 3_665 ?
T1O OCO T2M 121.6(10) . 2_445 ?
T1O OCO Na 151.8(8) . 2_455 ?
T2M OCO Na 74.3(9) 2_445 2_455 ?
T1M OCM T2O 133.3(13) . 2_455 ?
T1M OCM Na 136.4(10) . 2_455 ?
T2O OCM Na 84.0(11) 2_455 2_455 ?
T2M ODO T1O 133.0(16) 3_666 . ?
T2M ODO Na 132(2) 3_666 . ?
T1O ODO Na 93.6(12) . . ?
T2O ODM T1M 152.7(18) 3_666 . ?
T2O ODM Na 114(2) 3_666 1_565 ?
T1M ODM Na 89.9(13) . 1_565 ?
 
_diffrn_measured_fraction_theta_max    0.243
_diffrn_reflns_theta_full              31.50
_diffrn_measured_fraction_theta_full   0.243
_refine_diff_density_max    1.219
_refine_diff_density_min   -0.753
_refine_diff_density_rms    0.239
