 
data_ab80ass
 
_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                    7.686(2)
_cell_length_b                    12.534(6)
_cell_length_c                    6.883(2)
_cell_angle_alpha                 93.66(5)
_cell_angle_beta                  116.25(3)
_cell_angle_gamma                 90.74(4)
_cell_volume                      592.9(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     2.938
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              520
_exptl_absorpt_coefficient_mu     1.036
_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             2072
_diffrn_reflns_av_R_equivalents   0.4925
_diffrn_reflns_av_sigmaI/netI     0.2173
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -9
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -9
_diffrn_reflns_limit_l_max        10
_diffrn_reflns_theta_min          3.31
_diffrn_reflns_theta_max          31.31
_reflns_number_total              557
_reflns_number_gt                 372
_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^)+(0.1531P)^2^+22.1970P] 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          557
_refine_ls_number_parameters      58
_refine_ls_number_restraints      16
_refine_ls_R_factor_all           0.1969
_refine_ls_R_factor_gt            0.1244
_refine_ls_wR_factor_ref          0.3213
_refine_ls_wR_factor_gt           0.2748
_refine_ls_goodness_of_fit_ref    1.051
_refine_ls_restrained_S_all       1.039
_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 0.2608(11) 1.006(2) 0.1323(19) 0.08(2) Uani 1 1 d . . .
T1O Si 0.0041(6) 0.1580(10) 0.2128(6) 0.0183(10) Uiso 1 1 d D . .
T1M Si -0.0002(6) 0.8128(9) 0.2277(6) 0.0181(10) Uiso 1 1 d D . .
T2O Si 0.6802(6) 0.1014(10) 0.3140(6) 0.0202(10) Uiso 1 1 d D . .
T2M Si 0.6578(7) 0.8732(10) 0.3504(6) 0.0219(11) Uiso 1 1 d D . .
OA1 O 0.0048(16) 0.127(2) 0.9775(15) 0.029(3) Uiso 1 1 d . . .
OA2 O 0.5595(16) 0.9877(13) 0.2753(17) 0.023(2) Uiso 1 1 d D . .
OBO O 0.8145(19) 0.084(2) 0.190(2) 0.049(4) Uiso 1 1 d D . .
OBM O 0.801(2) 0.840(4) 0.240(2) 0.039(3) Uiso 1 1 d D . .
OCO O -0.0179(14) 0.2836(14) 0.2744(17) 0.024(2) Uiso 1 1 d D . .
OCM O 0.0130(17) 0.6846(15) 0.2016(17) 0.028(3) Uiso 1 1 d D . .
ODO O 0.211(2) 0.113(3) 0.3856(17) 0.039(3) Uiso 1 1 d D . .
ODM O 0.1901(16) 0.864(3) 0.4296(17) 0.030(3) 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 0.019(4) 0.08(6) 0.089(7) -0.074(13) -0.003(4) 0.002(13)
 
_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 2.082(13) . ?
Na OBO 2.25(2) 3_665 ?
Na ODO 2.30(2) 1_565 ?
Na OA1 2.40(3) 1_564 ?
Na OA1 2.43(3) 3_566 ?
Na OCM 2.82(3) 2 ?
Na T1O 2.960(15) 1_565 ?
Na T1O 3.001(19) 3_565 ?
Na ODM 3.01(4) . ?
Na T2O 3.087(17) 1_565 ?
Na OBM 3.18(4) 3_675 ?
Na OCO 3.26(3) 2 ?
Na T2M 3.276(17) . ?
Na T1M 3.40(3) . ?
Na T1M 3.43(2) 3_575 ?
Na T2O 3.489(11) 3_665 ?
Na T2M 3.561(11) 3_676 ?
Na Na 3.592(15) 3_575 ?
Na T2O 3.96(2) 3_666 ?
Na Na 4.77(2) 3_675 ?
Na Na 4.78(2) 3_676 ?
T1O OCO 1.635(16) . ?
T1O ODO 1.643(14) . ?
T1O OA1 1.644(10) 1_554 ?
T1O OBO 1.656(18) 1_455 ?
T1O Na 2.960(15) 1_545 ?
T1O Na 3.001(19) 3_565 ?
T1M ODM 1.598(15) . ?
T1M OBM 1.606(11) 1_455 ?
T1M OCM 1.614(17) . ?
T1M OA1 1.628(16) 3_566 ?
T1M Na 3.43(2) 3_575 ?
T2O OCM 1.611(13) 2_545 ?
T2O OBO 1.614(12) . ?
T2O ODM 1.621(10) 3_666 ?
T2O OA2 1.632(16) 1_545 ?
T2O Na 3.087(17) 1_545 ?
T2O Na 3.489(11) 3_665 ?
T2O Na 3.96(2) 3_666 ?
T2M OCO 1.619(15) 2 ?
T2M OBM 1.634(11) . ?
T2M OA2 1.635(15) . ?
T2M ODO 1.638(11) 3_666 ?
T2M Na 3.561(11) 3_676 ?
OA1 T1M 1.628(16) 3_566 ?
OA1 T1O 1.644(10) 1_556 ?
OA1 Na 2.40(3) 1_546 ?
OA1 Na 2.43(3) 3_566 ?
OA2 T2O 1.632(16) 1_565 ?
OBO T1O 1.656(18) 1_655 ?
OBO Na 2.25(2) 3_665 ?
OBM T1M 1.606(11) 1_655 ?
OBM Na 3.18(4) 3_675 ?
OCO T2M 1.619(15) 2_445 ?
OCO Na 3.26(3) 2_445 ?
OCM T2O 1.611(13) 2_455 ?
OCM Na 2.82(3) 2_445 ?
ODO T2M 1.638(11) 3_666 ?
ODO Na 2.30(2) 1_545 ?
ODM T2O 1.621(10) 3_666 ?
 
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 OBO 98.3(6) . 3_665 ?
OA2 Na ODO 104.2(6) . 1_565 ?
OBO Na ODO 157.2(6) 3_665 1_565 ?
OA2 Na OA1 146.0(16) . 1_564 ?
OBO Na OA1 93.2(8) 3_665 1_564 ?
ODO Na OA1 66.2(6) 1_565 1_564 ?
OA2 Na OA1 130.0(14) . 3_566 ?
OBO Na OA1 66.0(7) 3_665 3_566 ?
ODO Na OA1 100.7(10) 1_565 3_566 ?
OA1 Na OA1 83.9(10) 1_564 3_566 ?
OA2 Na OCM 60.6(7) . 2 ?
OBO Na OCM 111.3(10) 3_665 2 ?
ODO Na OCM 77.9(11) 1_565 2 ?
OA1 Na OCM 85.5(11) 1_564 2 ?
OA1 Na OCM 168.8(10) 3_566 2 ?
OA2 Na T1O 134.3(8) . 1_565 ?
OBO Na T1O 124.2(7) 3_665 1_565 ?
ODO Na T1O 33.5(4) 1_565 1_565 ?
OA1 Na T1O 33.7(3) 1_564 1_565 ?
OA1 Na T1O 86.6(5) 3_566 1_565 ?
OCM Na T1O 86.4(8) 2 1_565 ?
OA2 Na T1O 119.7(8) . 3_565 ?
OBO Na T1O 33.0(5) 3_665 3_565 ?
ODO Na T1O 130.6(8) 1_565 3_565 ?
OA1 Na T1O 86.3(6) 1_564 3_565 ?
OA1 Na T1O 33.2(3) 3_566 3_565 ?
OCM Na T1O 142.5(7) 2 3_565 ?
T1O Na T1O 105.9(3) 1_565 3_565 ?
OA2 Na ODM 94.3(9) . . ?
OBO Na ODM 110.3(13) 3_665 . ?
ODO Na ODM 71.5(11) 1_565 . ?
OA1 Na ODM 111.4(7) 1_564 . ?
OA1 Na ODM 54.3(6) 3_566 . ?
OCM Na ODM 133.8(5) 2 . ?
T1O Na ODM 86.6(6) 1_565 . ?
T1O Na ODM 83.0(8) 3_565 . ?
OA2 Na T2O 29.4(6) . 1_565 ?
OBO Na T2O 108.4(6) 3_665 1_565 ?
ODO Na T2O 90.2(8) 1_565 1_565 ?
OA1 Na T2O 116.7(12) 1_564 1_565 ?
OA1 Na T2O 159.3(11) 3_566 1_565 ?
OCM Na T2O 31.3(3) 2 1_565 ?
T1O Na T2O 111.4(8) 1_565 1_565 ?
T1O Na T2O 139.2(4) 3_565 1_565 ?
ODM Na T2O 114.6(5) . 1_565 ?
OA2 Na OBM 102.9(10) . 3_675 ?
OBO Na OBM 67.3(10) 3_665 3_675 ?
ODO Na OBM 104.0(13) 1_565 3_675 ?
OA1 Na OBM 53.0(7) 1_564 3_675 ?
OA1 Na OBM 112.2(7) 3_566 3_675 ?
OCM Na OBM 58.1(8) 2 3_675 ?
T1O Na OBM 81.6(7) 1_565 3_675 ?
T1O Na OBM 88.2(6) 3_565 3_675 ?
ODM Na OBM 162.8(4) . 3_675 ?
T2O Na OBM 81.5(8) 1_565 3_675 ?
OA2 Na OCO 53.3(7) . 2 ?
OBO Na OCO 77.4(9) 3_665 2 ?
ODO Na OCO 119.0(10) 1_565 2 ?
OA1 Na OCO 160.4(11) 1_564 2 ?
OA1 Na OCO 76.7(9) 3_566 2 ?
OCM Na OCO 113.8(4) 2 2 ?
T1O Na OCO 144.2(9) 1_565 2 ?
T1O Na OCO 76.5(6) 3_565 2 ?
ODM Na OCO 57.9(7) . 2 ?
T2O Na OCO 82.7(4) 1_565 2 ?
OBM Na OCO 134.0(5) 3_675 2 ?
OA2 Na T2M 24.7(6) . . ?
OBO Na T2M 89.4(7) 3_665 . ?
ODO Na T2M 112.5(5) 1_565 . ?
OA1 Na T2M 170.7(12) 1_564 . ?
OA1 Na T2M 105.3(10) 3_566 . ?
OCM Na T2M 85.3(4) 2 . ?
T1O Na T2M 146.0(4) 1_565 . ?
T1O Na T2M 100.7(7) 3_565 . ?
ODM Na T2M 75.8(6) . . ?
T2O Na T2M 54.1(3) 1_565 . ?
OBM Na T2M 120.5(5) 3_675 . ?
OCO Na T2M 28.7(3) 2 . ?
OA2 Na T1M 114.8(12) . . ?
OBO Na T1M 87.7(10) 3_665 . ?
ODO Na T1M 85.8(11) 1_565 . ?
OA1 Na T1M 97.4(7) 1_564 . ?
OA1 Na T1M 26.3(4) 3_566 . ?
OCM Na T1M 160.7(5) 2 . ?
T1O Na T1M 85.6(5) 1_565 . ?
T1O Na T1M 56.8(5) 3_565 . ?
ODM Na T1M 28.0(4) . . ?
T2O Na T1M 140.5(7) 1_565 . ?
OBM Na T1M 137.5(5) 3_675 . ?
OCO Na T1M 65.5(6) 2 . ?
T2M Na T1M 91.6(7) . . ?
OA2 Na T1M 128.3(12) . 3_575 ?
OBO Na T1M 77.9(9) 3_665 3_575 ?
ODO Na T1M 85.5(9) 1_565 3_575 ?
OA1 Na T1M 25.4(4) 1_564 3_575 ?
OA1 Na T1M 96.0(5) 3_566 3_575 ?
OCM Na T1M 72.8(7) 2 3_575 ?
T1O Na T1M 56.8(4) 1_565 3_575 ?
T1O Na T1M 84.5(3) 3_565 3_575 ?
ODM Na T1M 135.8(4) . 3_575 ?
T2O Na T1M 102.3(8) 1_565 3_575 ?
OBM Na T1M 27.8(3) 3_675 3_575 ?
OCO Na T1M 155.1(4) 2 3_575 ?
T2M Na T1M 148.2(7) . 3_575 ?
T1M Na T1M 116.5(3) . 3_575 ?
OA2 Na T2O 79.5(4) . 3_665 ?
OBO Na T2O 21.3(4) 3_665 3_665 ?
ODO Na T2O 166.7(14) 1_565 3_665 ?
OA1 Na T2O 103.6(6) 1_564 3_665 ?
OA1 Na T2O 85.9(5) 3_566 3_665 ?
OCM Na T2O 93.3(6) 2 3_665 ?
T1O Na T2O 137.2(6) 1_565 3_665 ?
T1O Na T2O 53.5(2) 3_565 3_665 ?
ODM Na T2O 121.4(9) . 3_665 ?
T2O Na T2O 87.2(3) 1_565 3_665 ?
OBM Na T2O 62.7(6) 3_675 3_665 ?
OCO Na T2O 73.5(4) 2 3_665 ?
T2M Na T2O 76.2(3) . 3_665 ?
T1M Na T2O 104.4(6) . 3_665 ?
T1M Na T2O 82.3(4) 3_575 3_665 ?
OA2 Na T2M 85.2(4) . 3_676 ?
OBO Na T2M 173.2(12) 3_665 3_676 ?
ODO Na T2M 21.0(4) 1_565 3_676 ?
OA1 Na T2M 87.0(5) 1_564 3_676 ?
OA1 Na T2M 107.2(6) 3_566 3_676 ?
OCM Na T2M 75.5(5) 2 3_676 ?
T1O Na T2M 54.5(2) 1_565 3_676 ?
T1O Na T2M 140.3(7) 3_565 3_676 ?
ODM Na T2M 63.5(5) . 3_676 ?
T2O Na T2M 77.4(3) 1_565 3_676 ?
OBM Na T2M 117.7(10) 3_675 3_676 ?
OCO Na T2M 100.4(5) 2 3_676 ?
T2M Na T2M 91.5(3) . 3_676 ?
T1M Na T2M 85.5(5) . 3_676 ?
T1M Na T2M 104.5(6) 3_575 3_676 ?
T2O Na T2M 164.2(3) 3_665 3_676 ?
OA2 Na Na 171.2(16) . 3_575 ?
OBO Na Na 76.2(5) 3_665 3_575 ?
ODO Na Na 81.7(5) 1_565 3_575 ?
OA1 Na Na 42.3(7) 1_564 3_575 ?
OA1 Na Na 41.6(7) 3_566 3_575 ?
OCM Na Na 127.7(13) 2 3_575 ?
T1O Na Na 53.5(4) 1_565 3_575 ?
T1O Na Na 52.4(4) 3_565 3_575 ?
ODM Na Na 81.3(9) . 3_575 ?
T2O Na Na 158.9(15) 1_565 3_575 ?
OBM Na Na 81.6(8) 3_675 3_575 ?
OCO Na Na 118.2(12) 2 3_575 ?
T2M Na Na 146.9(14) . 3_575 ?
T1M Na Na 58.6(7) . 3_575 ?
T1M Na Na 57.9(7) 3_575 3_575 ?
T2O Na Na 96.2(4) 3_665 3_575 ?
T2M Na Na 99.5(4) 3_676 3_575 ?
OA2 Na T2O 81.5(7) . 3_666 ?
OBO Na T2O 129.6(13) 3_665 3_666 ?
ODO Na T2O 58.3(9) 1_565 3_666 ?
OA1 Na T2O 114.7(5) 1_564 3_666 ?
OA1 Na T2O 75.9(7) 3_566 3_666 ?
OCM Na T2O 111.9(4) 2 3_666 ?
T1O Na T2O 83.1(4) 1_565 3_666 ?
T1O Na T2O 104.8(8) 3_565 3_666 ?
ODM Na T2O 21.9(4) . 3_666 ?
T2O Na T2O 95.6(3) 1_565 3_666 ?
OBM Na T2O 162.2(8) 3_675 3_666 ?
OCO Na T2O 62.3(5) 2 3_666 ?
T2M Na T2O 69.7(4) . 3_666 ?
T1M Na T2O 49.6(4) . 3_666 ?
T1M Na T2O 139.7(3) 3_575 3_666 ?
T2O Na T2O 134.9(8) 3_665 3_666 ?
T2M Na T2O 44.9(3) 3_676 3_666 ?
Na Na T2O 96.5(8) 3_575 3_666 ?
OA2 Na Na 45.8(4) . 3_675 ?
OBO Na Na 61.5(4) 3_665 3_675 ?
ODO Na Na 135.6(12) 1_565 3_675 ?
OA1 Na Na 117.5(11) 1_564 3_675 ?
OA1 Na Na 123.6(8) 3_566 3_675 ?
OCM Na Na 59.3(6) 2 3_675 ?
T1O Na Na 140.6(13) 1_565 3_675 ?
T1O Na Na 93.2(4) 3_565 3_675 ?
ODM Na Na 130.5(9) . 3_675 ?
T2O Na Na 46.9(3) 1_565 3_675 ?
OBM Na Na 64.5(6) 3_675 3_675 ?
OCO Na Na 73.2(5) 2 3_675 ?
T2M Na Na 56.4(3) . 3_675 ?
T1M Na Na 132.9(9) . 3_675 ?
T1M Na Na 92.3(8) 3_575 3_675 ?
T2O Na Na 40.3(2) 3_665 3_675 ?
T2M Na Na 124.3(5) 3_676 3_675 ?
Na Na Na 133.1(6) 3_575 3_675 ?
T2O Na Na 125.5(5) 3_666 3_675 ?
OA2 Na Na 46.7(4) . 3_676 ?
OBO Na Na 137.2(10) 3_665 3_676 ?
ODO Na Na 64.3(4) 1_565 3_676 ?
OA1 Na Na 129.6(7) 1_564 3_676 ?
OA1 Na Na 113.7(11) 3_566 3_676 ?
OCM Na Na 75.9(5) 2 3_676 ?
T1O Na Na 97.8(4) 1_565 3_676 ?
T1O Na Na 134.5(12) 3_565 3_676 ?
ODM Na Na 60.0(6) . 3_676 ?
T2O Na Na 55.6(2) 1_565 3_676 ?
OBM Na Na 134.0(11) 3_675 3_676 ?
OCO Na Na 62.1(5) 2 3_676 ?
T2M Na Na 48.2(3) . 3_676 ?
T1M Na Na 87.8(8) . 3_676 ?
T1M Na Na 140.3(9) 3_575 3_676 ?
T2O Na Na 123.6(4) 3_665 3_676 ?
T2M Na Na 43.3(2) 3_676 3_676 ?
Na Na Na 134.2(9) 3_575 3_676 ?
T2O Na Na 40.0(4) 3_666 3_676 ?
Na Na Na 92.3(2) 3_675 3_676 ?
OCO T1O ODO 112.0(13) . . ?
OCO T1O OA1 117.6(11) . 1_554 ?
ODO T1O OA1 102.5(7) . 1_554 ?
OCO T1O OBO 110.4(10) . 1_455 ?
ODO T1O OBO 112.2(16) . 1_455 ?
OA1 T1O OBO 101.5(9) 1_554 1_455 ?
OCO T1O Na 144.0(7) . 1_545 ?
ODO T1O Na 50.6(7) . 1_545 ?
OA1 T1O Na 54.0(7) 1_554 1_545 ?
OBO T1O Na 105.5(10) 1_455 1_545 ?
OCO T1O Na 133.3(5) . 3_565 ?
ODO T1O Na 114.6(13) . 3_565 ?
OA1 T1O Na 54.0(8) 1_554 3_565 ?
OBO T1O Na 47.7(6) 1_455 3_565 ?
Na T1O Na 74.1(3) 1_545 3_565 ?
ODM T1M OBM 113.7(11) . 1_455 ?
ODM T1M OCM 110.6(12) . . ?
OBM T1M OCM 109.6(18) 1_455 . ?
ODM T1M OA1 103.7(12) . 3_566 ?
OBM T1M OA1 105.9(12) 1_455 3_566 ?
OCM T1M OA1 113.2(9) . 3_566 ?
ODM T1M Na 62.2(10) . . ?
OBM T1M Na 120.3(17) 1_455 . ?
OCM T1M Na 128.0(5) . . ?
OA1 T1M Na 41.5(7) 3_566 . ?
ODM T1M Na 113.6(13) . 3_575 ?
OBM T1M Na 67.3(13) 1_455 3_575 ?
OCM T1M Na 132.3(5) . 3_575 ?
OA1 T1M Na 39.1(5) 3_566 3_575 ?
Na T1M Na 63.5(3) . 3_575 ?
OCM T2O OBO 112.4(11) 2_545 . ?
OCM T2O ODM 111.5(11) 2_545 3_666 ?
OBO T2O ODM 111.4(7) . 3_666 ?
OCM T2O OA2 103.7(8) 2_545 1_545 ?
OBO T2O OA2 105.9(12) . 1_545 ?
ODM T2O OA2 111.5(13) 3_666 1_545 ?
OCM T2O Na 65.1(8) 2_545 1_545 ?
OBO T2O Na 123.2(8) . 1_545 ?
ODM T2O Na 122.1(7) 3_666 1_545 ?
OA2 T2O Na 38.8(6) 1_545 1_545 ?
OCM T2O Na 101.2(5) 2_545 3_665 ?
OBO T2O Na 30.4(7) . 3_665 ?
ODM T2O Na 139.4(5) 3_666 3_665 ?
OA2 T2O Na 81.9(6) 1_545 3_665 ?
Na T2O Na 92.8(3) 1_545 3_665 ?
OCM T2O Na 117.7(5) 2_545 3_666 ?
OBO T2O Na 129.6(9) . 3_666 ?
ODM T2O Na 43.8(11) 3_666 3_666 ?
OA2 T2O Na 68.0(6) 1_545 3_666 ?
Na T2O Na 84.4(3) 1_545 3_666 ?
Na T2O Na 134.9(8) 3_665 3_666 ?
OCO T2M OBM 109.6(15) 2 . ?
OCO T2M OA2 107.1(7) 2 . ?
OBM T2M OA2 112.0(15) . . ?
OCO T2M ODO 113.1(14) 2 3_666 ?
OBM T2M ODO 107.9(6) . 3_666 ?
OA2 T2M ODO 107.1(13) . 3_666 ?
OCO T2M Na 75.1(7) 2 . ?
OBM T2M Na 126.7(9) . . ?
OA2 T2M Na 32.1(7) . . ?
ODO T2M Na 118.7(8) 3_666 . ?
OCO T2M Na 108.1(6) 2 3_676 ?
OBM T2M Na 133.5(8) . 3_676 ?
OA2 T2M Na 80.9(6) . 3_676 ?
ODO T2M Na 30.2(8) 3_666 3_676 ?
Na T2M Na 88.5(3) . 3_676 ?
T1M OA1 T1O 138.9(17) 3_566 1_556 ?
T1M OA1 Na 115.5(7) 3_566 1_546 ?
T1O OA1 Na 92.3(7) 1_556 1_546 ?
T1M OA1 Na 112.2(8) 3_566 3_566 ?
T1O OA1 Na 92.8(8) 1_556 3_566 ?
Na OA1 Na 96.1(10) 1_546 3_566 ?
T2O OA2 T2M 124.9(8) 1_565 . ?
T2O OA2 Na 111.8(11) 1_565 . ?
T2M OA2 Na 123.2(12) . . ?
T2O OBO T1O 129.3(15) . 1_655 ?
T2O OBO Na 128.4(10) . 3_665 ?
T1O OBO Na 99.3(8) 1_655 3_665 ?
T1M OBM T2M 158.3(9) 1_655 . ?
T1M OBM Na 84.9(12) 1_655 3_675 ?
T2M OBM Na 109.3(15) . 3_675 ?
T2M OCO T1O 123.0(7) 2_445 . ?
T2M OCO Na 76.3(7) 2_445 2_445 ?
T1O OCO Na 149.1(6) . 2_445 ?
T2O OCM T1M 134.7(10) 2_455 . ?
T2O OCM Na 83.7(9) 2_455 2_445 ?
T1M OCM Na 135.5(7) . 2_445 ?
T2M ODO T1O 135.3(12) 3_666 . ?
T2M ODO Na 128.7(11) 3_666 1_545 ?
T1O ODO Na 95.9(7) . 1_545 ?
T1M ODM T2O 152.9(14) . 3_666 ?
T1M ODM Na 89.7(9) . . ?
T2O ODM Na 114.3(14) 3_666 . ?
 
_diffrn_measured_fraction_theta_max    0.286
_diffrn_reflns_theta_full              31.31
_diffrn_measured_fraction_theta_full   0.286
_refine_diff_density_max    0.837
_refine_diff_density_min   -0.645
_refine_diff_density_rms    0.186
