 
data_ab90
 
_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                    7.6155(19)
_cell_length_b                    12.538(7)
_cell_length_c                    6.8506(19)
_cell_angle_alpha                 93.62(5)
_cell_angle_beta                  116.04(3)
_cell_angle_gamma                 90.89(4)
_cell_volume                      585.9(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     2.973
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              520
_exptl_absorpt_coefficient_mu     1.048
_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             1433
_diffrn_reflns_av_R_equivalents   0.1104
_diffrn_reflns_av_sigmaI/netI     0.0662
_diffrn_reflns_limit_h_min        -9
_diffrn_reflns_limit_h_max        9
_diffrn_reflns_limit_k_min        -7
_diffrn_reflns_limit_k_max        8
_diffrn_reflns_limit_l_min        -8
_diffrn_reflns_limit_l_max        8
_diffrn_reflns_theta_min          5.40
_diffrn_reflns_theta_max          26.82
_reflns_number_total              403
_reflns_number_gt                 306
_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^)+(0.1232P)^2^+45.5621P] 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          403
_refine_ls_number_parameters      58
_refine_ls_number_restraints      16
_refine_ls_R_factor_all           0.1556
_refine_ls_R_factor_gt            0.1230
_refine_ls_wR_factor_ref          0.3179
_refine_ls_wR_factor_gt           0.2903
_refine_ls_goodness_of_fit_ref    1.100
_refine_ls_restrained_S_all       1.080
_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 0.2544(16) 1.006(3) 0.128(3) 0.14(3) Uani 1 1 d . . .
T1O Si 0.0049(8) 0.1553(12) 0.2135(8) 0.0226(15) Uiso 1 1 d D . .
T1M Si 0.0004(8) 0.8125(11) 0.2266(7) 0.0203(15) Uiso 1 1 d D . .
T2O Si 0.6796(9) 0.0993(13) 0.3136(8) 0.0250(15) Uiso 1 1 d D . .
T2M Si 0.6569(9) 0.8723(12) 0.3499(8) 0.0272(16) Uiso 1 1 d D . .
OA1 O 0.004(2) 0.129(2) 0.9775(19) 0.037(4) Uiso 1 1 d . . .
OA2 O 0.554(2) 0.9858(16) 0.273(2) 0.026(3) Uiso 1 1 d D . .
OBO O 0.826(2) 0.077(3) 0.203(3) 0.063(6) Uiso 1 1 d D . .
OBM O 0.800(3) 0.832(4) 0.243(3) 0.057(6) Uiso 1 1 d D . .
OCO O -0.0224(19) 0.2820(16) 0.270(2) 0.028(3) Uiso 1 1 d D . .
OCM O 0.014(2) 0.6837(16) 0.198(2) 0.037(4) Uiso 1 1 d D . .
ODO O 0.210(3) 0.109(4) 0.386(2) 0.048(5) Uiso 1 1 d D . .
ODM O 0.191(2) 0.869(3) 0.430(2) 0.046(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 0.022(5) 0.19(9) 0.133(13) -0.12(2) -0.014(7) 0.031(18)
 
_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 2.080(17) . ?
Na OBO 2.25(3) 3_665 ?
Na ODO 2.27(3) 1_565 ?
Na OA1 2.37(3) 1_564 ?
Na OA1 2.40(4) 3_566 ?
Na OCM 2.83(4) 2 ?
Na T1O 2.90(2) 1_565 ?
Na T1O 2.95(3) 3_565 ?
Na ODM 2.96(5) . ?
Na T2O 3.09(2) 1_565 ?
Na OBM 3.24(6) 3_675 ?
Na OCO 3.28(4) 2 ?
Na T2M 3.30(2) . ?
Na T1M 3.36(4) . ?
Na T1M 3.40(4) 3_575 ?
Na T2O 3.466(17) 3_665 ?
Na Na 3.48(2) 3_575 ?
Na T2M 3.568(17) 3_676 ?
Na T2O 3.95(3) 3_666 ?
Na Na 4.78(4) 3_675 ?
Na Na 4.83(3) 3_676 ?
T1O OA1 1.628(12) 1_554 ?
T1O ODO 1.636(16) . ?
T1O OBO 1.636(19) 1_455 ?
T1O OCO 1.649(18) . ?
T1O Na 2.90(2) 1_545 ?
T1O Na 2.95(3) 3_565 ?
T1M OBM 1.599(13) 1_455 ?
T1M OA1 1.607(17) 3_566 ?
T1M ODM 1.619(17) . ?
T1M OCM 1.625(18) . ?
T1M Na 3.40(4) 3_575 ?
T2O ODM 1.610(12) 3_666 ?
T2O OCM 1.616(15) 2_545 ?
T2O OBO 1.620(15) . ?
T2O OA2 1.638(17) 1_545 ?
T2O Na 3.09(2) 1_545 ?
T2O Na 3.466(17) 3_665 ?
T2O Na 3.95(3) 3_666 ?
T2M OBM 1.628(14) . ?
T2M OCO 1.632(16) 2 ?
T2M ODO 1.639(14) 3_666 ?
T2M OA2 1.638(16) . ?
T2M Na 3.568(17) 3_676 ?
OA1 T1M 1.607(17) 3_566 ?
OA1 T1O 1.628(12) 1_556 ?
OA1 Na 2.37(3) 1_546 ?
OA1 Na 2.40(4) 3_566 ?
OA2 T2O 1.638(17) 1_565 ?
OBO T1O 1.636(19) 1_655 ?
OBO Na 2.25(3) 3_665 ?
OBM T1M 1.599(13) 1_655 ?
OBM Na 3.24(6) 3_675 ?
OCO T2M 1.632(16) 2_445 ?
OCO Na 3.28(4) 2_445 ?
OCM T2O 1.616(15) 2_455 ?
OCM Na 2.83(4) 2_445 ?
ODO T2M 1.639(14) 3_666 ?
ODO Na 2.27(3) 1_545 ?
ODM T2O 1.610(12) 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 99.6(9) . 3_665 ?
OA2 Na ODO 103.1(8) . 1_565 ?
OBO Na ODO 156.9(9) 3_665 1_565 ?
OA2 Na OA1 146(2) . 1_564 ?
OBO Na OA1 91.4(11) 3_665 1_564 ?
ODO Na OA1 67.2(9) 1_565 1_564 ?
OA2 Na OA1 127.7(19) . 3_566 ?
OBO Na OA1 66.8(10) 3_665 3_566 ?
ODO Na OA1 101.7(14) 1_565 3_566 ?
OA1 Na OA1 86.4(11) 1_564 3_566 ?
OA2 Na OCM 60.7(10) . 2 ?
OBO Na OCM 109.5(14) 3_665 2 ?
ODO Na OCM 78.5(15) 1_565 2 ?
OA1 Na OCM 85.0(15) 1_564 2 ?
OA1 Na OCM 170.6(13) 3_566 2 ?
OA2 Na T1O 133.9(11) . 1_565 ?
OBO Na T1O 123.0(9) 3_665 1_565 ?
ODO Na T1O 34.3(5) 1_565 1_565 ?
OA1 Na T1O 34.2(4) 1_564 1_565 ?
OA1 Na T1O 88.3(7) 3_566 1_565 ?
OCM Na T1O 86.9(11) 2 1_565 ?
OA2 Na T1O 118.8(12) . 3_565 ?
OBO Na T1O 33.4(6) 3_665 3_565 ?
ODO Na T1O 131.7(11) 1_565 3_565 ?
OA1 Na T1O 87.6(7) 1_564 3_565 ?
OA1 Na T1O 33.5(4) 3_566 3_565 ?
OCM Na T1O 142.0(10) 2 3_565 ?
T1O Na T1O 107.0(4) 1_565 3_565 ?
OA2 Na ODM 92.7(13) . . ?
OBO Na ODM 113.5(18) 3_665 . ?
ODO Na ODM 69.8(14) 1_565 . ?
OA1 Na ODM 112.5(9) 1_564 . ?
OA1 Na ODM 55.0(9) 3_566 . ?
OCM Na ODM 132.5(7) 2 . ?
T1O Na ODM 86.3(8) 1_565 . ?
T1O Na ODM 84.6(11) 3_565 . ?
OA2 Na T2O 29.5(7) . 1_565 ?
OBO Na T2O 108.5(8) 3_665 1_565 ?
ODO Na T2O 89.6(10) 1_565 1_565 ?
OA1 Na T2O 116.3(17) 1_564 1_565 ?
OA1 Na T2O 157.2(14) 3_566 1_565 ?
OCM Na T2O 31.3(4) 2 1_565 ?
T1O Na T2O 111.3(11) 1_565 1_565 ?
T1O Na T2O 138.6(5) 3_565 1_565 ?
ODM Na T2O 112.7(7) . 1_565 ?
OA2 Na OBM 102.8(14) . 3_675 ?
OBO Na OBM 66.2(12) 3_665 3_675 ?
ODO Na OBM 104.2(18) 1_565 3_675 ?
OA1 Na OBM 52.6(9) 1_564 3_675 ?
OA1 Na OBM 114.5(9) 3_566 3_675 ?
OCM Na OBM 56.8(11) 2 3_675 ?
T1O Na OBM 81.6(10) 1_565 3_675 ?
T1O Na OBM 89.6(9) 3_565 3_675 ?
ODM Na OBM 164.4(6) . 3_675 ?
T2O Na OBM 81.0(11) 1_565 3_675 ?
OA2 Na OCO 52.6(9) . 2 ?
OBO Na OCO 79.8(13) 3_665 2 ?
ODO Na OCO 117.7(13) 1_565 2 ?
OA1 Na OCO 161.5(14) 1_564 2 ?
OA1 Na OCO 75.1(12) 3_566 2 ?
OCM Na OCO 113.2(5) 2 2 ?
T1O Na OCO 143.9(12) 1_565 2 ?
T1O Na OCO 76.1(9) 3_565 2 ?
ODM Na OCO 57.9(9) . 2 ?
T2O Na OCO 82.1(5) 1_565 2 ?
OBM Na OCO 134.4(7) 3_675 2 ?
OA2 Na T2M 24.0(7) . . ?
OBO Na T2M 91.7(10) 3_665 . ?
ODO Na T2M 110.8(7) 1_565 . ?
OA1 Na T2M 169.7(17) 1_564 . ?
OA1 Na T2M 103.8(14) 3_566 . ?
OCM Na T2M 84.7(5) 2 . ?
T1O Na T2M 145.1(6) 1_565 . ?
T1O Na T2M 100.4(10) 3_565 . ?
ODM Na T2M 75.0(9) . . ?
T2O Na T2M 53.5(3) 1_565 . ?
OBM Na T2M 120.4(7) 3_675 . ?
OCO Na T2M 28.7(4) 2 . ?
OA2 Na T1M 113.0(16) . . ?
OBO Na T1M 89.3(13) 3_665 . ?
ODO Na T1M 85.8(14) 1_565 . ?
OA1 Na T1M 99.4(9) 1_564 . ?
OA1 Na T1M 26.2(5) 3_566 . ?
OCM Na T1M 160.6(7) 2 . ?
T1O Na T1M 86.6(6) 1_565 . ?
T1O Na T1M 57.4(7) 3_565 . ?
ODM Na T1M 28.8(5) . . ?
T2O Na T1M 138.8(10) 1_565 . ?
OBM Na T1M 139.6(7) 3_675 . ?
OCO Na T1M 64.4(8) 2 . ?
T2M Na T1M 90.4(10) . . ?
OA2 Na T1M 128.6(17) . 3_575 ?
OBO Na T1M 75.6(11) 3_665 3_575 ?
ODO Na T1M 86.8(12) 1_565 3_575 ?
OA1 Na T1M 25.2(5) 1_564 3_575 ?
OA1 Na T1M 97.9(6) 3_566 3_575 ?
OCM Na T1M 72.7(10) 2 3_575 ?
T1O Na T1M 57.3(6) 1_565 3_575 ?
T1O Na T1M 85.1(5) 3_565 3_575 ?
ODM Na T1M 136.9(6) . 3_575 ?
T2O Na T1M 102.5(12) 1_565 3_575 ?
OBM Na T1M 27.8(4) 3_675 3_575 ?
OCO Na T1M 155.2(6) 2 3_575 ?
T2M Na T1M 148.1(10) . 3_575 ?
T1M Na T1M 118.0(4) . 3_575 ?
OA2 Na T2O 78.9(6) . 3_665 ?
OBO Na T2O 22.2(4) 3_665 3_665 ?
ODO Na T2O 168(2) 1_565 3_665 ?
OA1 Na T2O 104.2(8) 1_564 3_665 ?
OA1 Na T2O 86.1(7) 3_566 3_665 ?
OCM Na T2O 92.3(8) 2 3_665 ?
T1O Na T2O 138.3(9) 1_565 3_665 ?
T1O Na T2O 53.7(4) 3_565 3_665 ?
ODM Na T2O 122.4(14) . 3_665 ?
T2O Na T2O 86.5(5) 1_565 3_665 ?
OBM Na T2O 63.7(8) 3_675 3_665 ?
OCO Na T2O 73.3(6) 2 3_665 ?
T2M Na T2O 75.9(4) . 3_665 ?
T1M Na T2O 104.7(9) . 3_665 ?
T1M Na T2O 82.7(6) 3_575 3_665 ?
OA2 Na Na 170(2) . 3_575 ?
OBO Na Na 75.3(7) 3_665 3_575 ?
ODO Na Na 82.9(7) 1_565 3_575 ?
OA1 Na Na 43.5(9) 1_564 3_575 ?
OA1 Na Na 42.9(9) 3_566 3_575 ?
OCM Na Na 128.5(19) 2 3_575 ?
T1O Na Na 54.2(6) 1_565 3_575 ?
T1O Na Na 52.8(7) 3_565 3_575 ?
ODM Na Na 82.3(13) . 3_575 ?
T2O Na Na 160(2) 1_565 3_575 ?
OBM Na Na 82.7(12) 3_675 3_575 ?
OCO Na Na 118.0(18) 2 3_575 ?
T2M Na Na 147(2) . 3_575 ?
T1M Na Na 59.5(11) . 3_575 ?
T1M Na Na 58.5(10) 3_575 3_575 ?
T2O Na Na 96.9(6) 3_665 3_575 ?
OA2 Na T2M 84.4(6) . 3_676 ?
OBO Na T2M 174.9(13) 3_665 3_676 ?
ODO Na T2M 20.2(4) 1_565 3_676 ?
OA1 Na T2M 87.0(7) 1_564 3_676 ?
OA1 Na T2M 108.2(9) 3_566 3_676 ?
OCM Na T2M 75.2(7) 2 3_676 ?
T1O Na T2M 54.4(3) 1_565 3_676 ?
T1O Na T2M 141.6(11) 3_565 3_676 ?
ODM Na T2M 62.8(7) . 3_676 ?
T2O Na T2M 76.5(4) 1_565 3_676 ?
OBM Na T2M 116.2(14) 3_675 3_676 ?
OCO Na T2M 100.3(7) 2 3_676 ?
T2M Na T2M 90.7(4) . 3_676 ?
T1M Na T2M 86.2(7) . 3_676 ?
T1M Na T2M 104.5(8) 3_575 3_676 ?
T2O Na T2M 162.6(5) 3_665 3_676 ?
Na Na T2M 100.4(6) 3_575 3_676 ?
OA2 Na T2O 80.1(9) . 3_666 ?
OBO Na T2O 132.6(18) 3_665 3_666 ?
ODO Na T2O 57.0(11) 1_565 3_666 ?
OA1 Na T2O 115.4(6) 1_564 3_666 ?
OA1 Na T2O 76.2(10) 3_566 3_666 ?
OCM Na T2O 111.1(5) 2 3_666 ?
T1O Na T2O 82.9(5) 1_565 3_666 ?
T1O Na T2O 105.8(12) 3_565 3_666 ?
ODM Na T2O 21.4(4) . 3_666 ?
T2O Na T2O 94.2(5) 1_565 3_666 ?
OBM Na T2O 160.8(12) 3_675 3_666 ?
OCO Na T2O 62.3(7) 2 3_666 ?
T2M Na T2O 68.9(6) . 3_666 ?
T1M Na T2O 50.0(5) . 3_666 ?
T1M Na T2O 140.1(5) 3_575 3_666 ?
T2O Na T2O 134.9(12) 3_665 3_666 ?
Na Na T2O 97.3(12) 3_575 3_666 ?
T2M Na T2O 44.7(4) 3_676 3_666 ?
OA2 Na Na 45.4(5) . 3_675 ?
OBO Na Na 62.2(6) 3_665 3_675 ?
ODO Na Na 134.7(16) 1_565 3_675 ?
OA1 Na Na 117.6(16) 1_564 3_675 ?
OA1 Na Na 123.1(11) 3_566 3_675 ?
OCM Na Na 58.4(8) 2 3_675 ?
T1O Na Na 140.9(18) 1_565 3_675 ?
T1O Na Na 93.2(6) 3_565 3_675 ?
ODM Na Na 129.6(13) . 3_675 ?
T2O Na Na 46.4(4) 1_565 3_675 ?
OBM Na Na 65.0(9) 3_675 3_675 ?
OCO Na Na 72.7(7) 2 3_675 ?
T2M Na Na 55.9(4) . 3_675 ?
T1M Na Na 132.1(13) . 3_675 ?
T1M Na Na 92.7(11) 3_575 3_675 ?
T2O Na Na 40.2(3) 3_665 3_675 ?
Na Na Na 133.9(9) 3_575 3_675 ?
T2M Na Na 122.7(7) 3_676 3_675 ?
T2O Na Na 124.0(7) 3_666 3_675 ?
OA2 Na Na 45.8(5) . 3_676 ?
OBO Na Na 139.1(14) 3_665 3_676 ?
ODO Na Na 63.3(6) 1_565 3_676 ?
OA1 Na Na 129.3(11) 1_564 3_676 ?
OA1 Na Na 113.2(16) 3_566 3_676 ?
OCM Na Na 75.4(7) 2 3_676 ?
T1O Na Na 97.5(5) 1_565 3_676 ?
T1O Na Na 134.6(17) 3_565 3_676 ?
ODM Na Na 59.1(8) . 3_676 ?
T2O Na Na 54.6(4) 1_565 3_676 ?
OBM Na Na 132.2(15) 3_675 3_676 ?
OCO Na Na 62.1(7) 2 3_676 ?
T2M Na Na 47.6(4) . 3_676 ?
T1M Na Na 87.5(11) . 3_676 ?
T1M Na Na 139.9(14) 3_575 3_676 ?
T2O Na Na 122.6(5) 3_665 3_676 ?
Na Na Na 134.7(13) 3_575 3_676 ?
T2M Na Na 43.1(3) 3_676 3_676 ?
T2O Na Na 39.6(6) 3_666 3_676 ?
Na Na Na 90.9(3) 3_675 3_676 ?
OA1 T1O ODO 103.8(9) 1_554 . ?
OA1 T1O OBO 103.6(12) 1_554 1_455 ?
ODO T1O OBO 107.5(18) . 1_455 ?
OA1 T1O OCO 114.8(13) 1_554 . ?
ODO T1O OCO 114.0(15) . . ?
OBO T1O OCO 112.1(11) 1_455 . ?
OA1 T1O Na 54.9(9) 1_554 1_545 ?
ODO T1O Na 51.2(8) . 1_545 ?
OBO T1O Na 102.8(13) 1_455 1_545 ?
OCO T1O Na 145.0(10) . 1_545 ?
OA1 T1O Na 54.4(11) 1_554 3_565 ?
ODO T1O Na 113.8(16) . 3_565 ?
OBO T1O Na 49.3(9) 1_455 3_565 ?
OCO T1O Na 132.1(8) . 3_565 ?
Na T1O Na 73.0(4) 1_545 3_565 ?
OBM T1M OA1 108.6(15) 1_455 3_566 ?
OBM T1M ODM 113.5(14) 1_455 . ?
OA1 T1M ODM 102.9(14) 3_566 . ?
OBM T1M OCM 107(2) 1_455 . ?
OA1 T1M OCM 112.3(11) 3_566 . ?
ODM T1M OCM 113.0(14) . . ?
OBM T1M Na 123(2) 1_455 . ?
OA1 T1M Na 41.3(8) 3_566 . ?
ODM T1M Na 61.6(11) . . ?
OCM T1M Na 128.4(7) . . ?
OBM T1M Na 70.5(16) 1_455 3_575 ?
OA1 T1M Na 39.0(7) 3_566 3_575 ?
ODM T1M Na 110.9(15) . 3_575 ?
OCM T1M Na 132.5(7) . 3_575 ?
Na T1M Na 62.0(4) . 3_575 ?
ODM T2O OCM 112.9(14) 3_666 2_545 ?
ODM T2O OBO 108.4(10) 3_666 . ?
OCM T2O OBO 115.4(13) 2_545 . ?
ODM T2O OA2 111.0(14) 3_666 1_545 ?
OCM T2O OA2 103.8(10) 2_545 1_545 ?
OBO T2O OA2 105.1(14) . 1_545 ?
ODM T2O Na 122.0(9) 3_666 1_545 ?
OCM T2O Na 65.3(10) 2_545 1_545 ?
OBO T2O Na 124.8(9) . 1_545 ?
OA2 T2O Na 38.7(9) 1_545 1_545 ?
ODM T2O Na 138.5(7) 3_666 3_665 ?
OCM T2O Na 100.7(7) 2_545 3_665 ?
OBO T2O Na 31.6(8) . 3_665 ?
OA2 T2O Na 82.5(9) 1_545 3_665 ?
Na T2O Na 93.5(5) 1_545 3_665 ?
ODM T2O Na 42.1(13) 3_666 3_666 ?
OCM T2O Na 119.3(6) 2_545 3_666 ?
OBO T2O Na 124.7(11) . 3_666 ?
OA2 T2O Na 69.2(7) 1_545 3_666 ?
Na T2O Na 85.8(5) 1_545 3_666 ?
Na T2O Na 134.9(12) 3_665 3_666 ?
OBM T2M OCO 106.7(19) . 2 ?
OBM T2M ODO 107.7(9) . 3_666 ?
OCO T2M ODO 115.5(16) 2 3_666 ?
OBM T2M OA2 115.6(19) . . ?
OCO T2M OA2 105.9(9) 2 . ?
ODO T2M OA2 105.8(16) 3_666 . ?
OBM T2M Na 128.5(12) . . ?
OCO T2M Na 74.9(9) 2 . ?
ODO T2M Na 117.8(10) 3_666 . ?
OA2 T2M Na 31.1(9) . . ?
OBM T2M Na 133.2(9) . 3_676 ?
OCO T2M Na 109.6(7) 2 3_676 ?
ODO T2M Na 28.5(9) 3_666 3_676 ?
OA2 T2M Na 81.5(8) . 3_676 ?
Na T2M Na 89.3(4) . 3_676 ?
T1M OA1 T1O 141(2) 3_566 1_556 ?
T1M OA1 Na 115.8(10) 3_566 1_546 ?
T1O OA1 Na 90.9(9) 1_556 1_546 ?
T1M OA1 Na 112.5(11) 3_566 3_566 ?
T1O OA1 Na 92.1(11) 1_556 3_566 ?
Na OA1 Na 93.6(11) 1_546 3_566 ?
T2O OA2 T2M 123.1(10) 1_565 . ?
T2O OA2 Na 111.8(15) 1_565 . ?
T2M OA2 Na 124.9(16) . . ?
T2O OBO T1O 128.4(18) . 1_655 ?
T2O OBO Na 126.2(11) . 3_665 ?
T1O OBO Na 97.3(12) 1_655 3_665 ?
T1M OBM T2M 158.1(19) 1_655 . ?
T1M OBM Na 81.7(15) 1_655 3_675 ?
T2M OBM Na 106(2) . 3_675 ?
T2M OCO T1O 122.2(10) 2_445 . ?
T2M OCO Na 76.4(8) 2_445 2_445 ?
T1O OCO Na 150.7(7) . 2_445 ?
T2O OCM T1M 135.0(13) 2_455 . ?
T2O OCM Na 83.4(10) 2_455 2_445 ?
T1M OCM Na 134.5(9) . 2_445 ?
T1O ODO T2M 134.1(16) . 3_666 ?
T1O ODO Na 94.5(9) . 1_545 ?
T2M ODO Na 131.4(12) 3_666 1_545 ?
T2O ODM T1M 152.0(18) 3_666 . ?
T2O ODM Na 116.5(16) 3_666 . ?
T1M ODM Na 89.6(10) . . ?
 
_diffrn_measured_fraction_theta_max    0.318
_diffrn_reflns_theta_full              26.82
_diffrn_measured_fraction_theta_full   0.318
_refine_diff_density_max    0.782
_refine_diff_density_min   -0.590
_refine_diff_density_rms    0.190
