 
data_abdis
 
_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                    8.1601(11)
_cell_length_b                    12.859(5)
_cell_length_c                    7.0939(13)
_cell_angle_alpha                 93.27(4)
_cell_angle_beta                  116.335(16)
_cell_angle_gamma                 90.24(3)
_cell_volume                      665.7(3)
_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     2.617
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              520
_exptl_absorpt_coefficient_mu     0.922
_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             2785
_diffrn_reflns_av_R_equivalents   0.1232
_diffrn_reflns_av_sigmaI/netI     0.0859
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_k_max        8
_diffrn_reflns_limit_l_min        -10
_diffrn_reflns_limit_l_max        10
_diffrn_reflns_theta_min          3.21
_diffrn_reflns_theta_max          31.42
_reflns_number_total              693
_reflns_number_gt                 493
_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^)+(0.1238P)^2^+1.7534P] 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          693
_refine_ls_number_parameters      58
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1081
_refine_ls_R_factor_gt            0.0735
_refine_ls_wR_factor_ref          0.1980
_refine_ls_wR_factor_gt           0.1790
_refine_ls_goodness_of_fit_ref    1.065
_refine_ls_restrained_S_all       1.065
_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 0.2744(5) 1.0057(13) 0.1334(9) 0.100(12) Uani 1 1 d . . .
T1O Al 0.0094(2) 0.1655(6) 0.2158(3) 0.0081(5) Uiso 1 1 d . . .
T1M Si 0.0051(2) 0.8140(6) 0.2282(3) 0.0118(5) Uiso 1 1 d . . .
T2O Si 0.6901(2) 0.1083(5) 0.3211(3) 0.0133(5) Uiso 1 1 d . . .
T2M Si 0.6849(2) 0.8780(5) 0.3526(3) 0.0132(5) Uiso 1 1 d . . .
OA1 O 0.0048(7) 0.1342(14) 0.9850(8) 0.0209(13) Uiso 1 1 d . . .
OA2 O 0.5891(7) 0.9900(16) 0.2772(8) 0.0201(13) Uiso 1 1 d . . .
OBO O 0.8220(7) 0.1090(15) 0.2002(8) 0.0213(13) Uiso 1 1 d . . .
OBM O 0.8192(7) 0.8441(15) 0.2463(9) 0.0240(13) Uiso 1 1 d . . .
OCO O 0.0150(7) 0.2916(15) 0.2735(8) 0.0185(12) Uiso 1 1 d . . .
OCM O 0.0208(7) 0.6845(17) 0.2191(9) 0.0212(14) Uiso 1 1 d . . .
ODO O 0.1953(7) 0.1062(15) 0.3875(8) 0.0198(12) Uiso 1 1 d . . .
ODM O 0.1885(7) 0.8660(16) 0.4238(9) 0.0228(13) Uiso 1 1 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 0.0198(18) 0.16(4) 0.082(4) -0.090(7) 0.0028(18) 0.004(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
Na OA2 2.320(7) . ?
Na ODO 2.472(13) 1_565 ?
Na OBO 2.516(15) 3_665 ?
Na OA1 2.618(18) 1_564 ?
Na OA1 2.688(16) 3_566 ?
Na OCM 2.90(2) 2 ?
Na ODM 3.107(18) . ?
Na T1O 3.204(12) 1_565 ?
Na OBM 3.22(2) 3_675 ?
Na T1O 3.254(12) 3_565 ?
Na T2O 3.283(8) 1_565 ?
Na OCO 3.32(2) 2 ?
Na T2M 3.471(10) . ?
Na T1M 3.562(15) 3_575 ?
Na T1M 3.579(14) . ?
Na T2O 3.595(8) 3_665 ?
Na T2M 3.734(8) 3_676 ?
Na T2M 3.979(11) 3_675 ?
Na Na 4.012(7) 3_575 ?
Na Na 4.829(10) 3_675 ?
Na Na 4.872(12) 3_676 ?
T1O OCO 1.64(2) . ?
T1O OBO 1.646(10) 1_455 ?
T1O OA1 1.648(7) 1_554 ?
T1O ODO 1.686(11) . ?
T1O Na 3.204(12) 1_545 ?
T1O Na 3.254(12) 3_565 ?
T1M OBM 1.624(8) 1_455 ?
T1M ODM 1.629(10) . ?
T1M OA1 1.657(10) 3_566 ?
T1M OCM 1.67(2) . ?
T1M Na 3.562(15) 3_575 ?
T2O OCM 1.611(15) 2_545 ?
T2O ODM 1.644(7) 3_666 ?
T2O OBO 1.648(5) . ?
T2O OA2 1.67(2) 1_545 ?
T2O Na 3.283(8) 1_545 ?
T2O Na 3.595(8) 3_665 ?
T2M OBM 1.631(8) . ?
T2M OCO 1.642(14) 2 ?
T2M OA2 1.64(2) . ?
T2M ODO 1.659(6) 3_666 ?
T2M Na 3.734(8) 3_676 ?
T2M Na 3.979(11) 3_675 ?
OA1 T1O 1.648(7) 1_556 ?
OA1 T1M 1.657(10) 3_566 ?
OA1 Na 2.618(18) 1_546 ?
OA1 Na 2.688(16) 3_566 ?
OA2 T2O 1.67(2) 1_565 ?
OBO T1O 1.646(10) 1_655 ?
OBO Na 2.516(15) 3_665 ?
OBM T1M 1.624(8) 1_655 ?
OBM Na 3.22(2) 3_675 ?
OCO T2M 1.642(14) 2_445 ?
OCO Na 3.32(2) 2_445 ?
OCM T2O 1.611(15) 2_455 ?
OCM Na 2.90(2) 2_445 ?
ODO T2M 1.659(6) 3_666 ?
ODO Na 2.472(13) 1_545 ?
ODM T2O 1.644(6) 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 ODO 109.4(4) . 1_565 ?
OA2 Na OBO 100.0(5) . 3_665 ?
ODO Na OBO 150.0(3) 1_565 3_665 ?
OA2 Na OA1 145.2(9) . 1_564 ?
ODO Na OA1 62.0(4) 1_565 1_564 ?
OBO Na OA1 96.7(4) 3_665 1_564 ?
OA2 Na OA1 132.9(9) . 3_566 ?
ODO Na OA1 94.6(4) 1_565 3_566 ?
OBO Na OA1 59.7(4) 3_665 3_566 ?
OA1 Na OA1 81.8(6) 1_564 3_566 ?
OA2 Na OCM 57.9(6) . 2 ?
ODO Na OCM 81.6(5) 1_565 2 ?
OBO Na OCM 120.5(4) 3_665 2 ?
OA1 Na OCM 87.3(6) 1_564 2 ?
OA1 Na OCM 168.9(6) 3_566 2 ?
OA2 Na ODM 99.8(5) . . ?
ODO Na ODM 66.8(5) 1_565 . ?
OBO Na ODM 103.1(7) 3_665 . ?
OA1 Na ODM 105.9(3) 1_564 . ?
OA1 Na ODM 53.1(3) 3_566 . ?
OCM Na ODM 132.8(3) 2 . ?
OA2 Na T1O 134.3(6) . 1_565 ?
ODO Na T1O 31.3(3) 1_565 1_565 ?
OBO Na T1O 123.6(3) 3_665 1_565 ?
OA1 Na T1O 30.83(18) 1_564 1_565 ?
OA1 Na T1O 85.4(3) 3_566 1_565 ?
OCM Na T1O 86.0(5) 2 1_565 ?
ODM Na T1O 84.3(3) . 1_565 ?
OA2 Na OBM 104.3(5) . 3_675 ?
ODO Na OBM 104.7(7) 1_565 3_675 ?
OBO Na OBM 72.6(5) 3_665 3_675 ?
OA1 Na OBM 52.6(3) 1_564 3_675 ?
OA1 Na OBM 107.8(3) 3_566 3_675 ?
OCM Na OBM 63.6(4) 2 3_675 ?
ODM Na OBM 155.9(2) . 3_675 ?
T1O Na OBM 79.2(4) 1_565 3_675 ?
OA2 Na T1O 122.4(6) . 3_565 ?
ODO Na T1O 122.0(3) 1_565 3_565 ?
OBO Na T1O 29.8(2) 3_665 3_565 ?
OA1 Na T1O 85.6(3) 1_564 3_565 ?
OA1 Na T1O 30.33(17) 3_566 3_565 ?
OCM Na T1O 147.3(3) 2 3_565 ?
ODM Na T1O 79.7(4) . 3_565 ?
T1O Na T1O 103.19(17) 1_565 3_565 ?
OBM Na T1O 87.1(3) 3_675 3_565 ?
OA2 Na T2O 28.7(5) . 1_565 ?
ODO Na T2O 94.7(4) 1_565 1_565 ?
OBO Na T2O 114.5(2) 3_665 1_565 ?
OA1 Na T2O 116.6(7) 1_564 1_565 ?
OA1 Na T2O 161.6(6) 3_566 1_565 ?
OCM Na T2O 29.4(3) 2 1_565 ?
ODM Na T2O 117.3(3) . 1_565 ?
T1O Na T2O 110.4(5) 1_565 1_565 ?
OBM Na T2O 85.0(4) 3_675 1_565 ?
T1O Na T2O 143.3(3) 3_565 1_565 ?
OA2 Na OCO 51.6(6) . 2 ?
ODO Na OCO 120.2(5) 1_565 2 ?
OBO Na OCO 74.1(5) 3_665 2 ?
OA1 Na OCO 163.1(6) 1_564 2 ?
OA1 Na OCO 81.4(6) 3_566 2 ?
OCM Na OCO 109.5(4) 2 2 ?
ODM Na OCO 63.8(4) . 2 ?
T1O Na OCO 147.1(4) 1_565 2 ?
OBM Na OCO 133.6(3) 3_675 2 ?
T1O Na OCO 79.6(4) 3_565 2 ?
T2O Na OCO 80.2(3) 1_565 2 ?
OA2 Na T2M 23.8(5) . . ?
ODO Na T2M 115.4(3) 1_565 . ?
OBO Na T2M 89.4(4) 3_665 . ?
OA1 Na T2M 169.0(7) 1_564 . ?
OA1 Na T2M 109.2(6) 3_566 . ?
OCM Na T2M 81.7(3) 2 . ?
ODM Na T2M 81.5(4) . . ?
T1O Na T2M 146.3(2) 1_565 . ?
OBM Na T2M 121.6(2) 3_675 . ?
T1O Na T2M 104.0(4) 3_565 . ?
T2O Na T2M 52.36(16) 1_565 . ?
OCO Na T2M 27.9(2) 2 . ?
OA2 Na T1M 128.8(6) . 3_575 ?
ODO Na T1M 84.1(5) 1_565 3_575 ?
OBO Na T1M 82.0(4) 3_665 3_575 ?
OA1 Na T1M 25.8(2) 1_564 3_575 ?
OA1 Na T1M 92.5(3) 3_566 3_575 ?
OCM Na T1M 76.9(4) 2 3_575 ?
ODM Na T1M 130.0(2) . 3_575 ?
T1O Na T1M 54.7(2) 1_565 3_575 ?
OBM Na T1M 27.12(18) 3_675 3_575 ?
T1O Na T1M 83.08(18) 3_565 3_575 ?
T2O Na T1M 104.3(4) 1_565 3_575 ?
OCO Na T1M 155.2(3) 2 3_575 ?
T2M Na T1M 148.5(3) . 3_575 ?
OA2 Na T1M 119.3(7) . . ?
ODO Na T1M 79.6(4) 1_565 . ?
OBO Na T1M 81.1(5) 3_665 . ?
OA1 Na T1M 93.3(3) 1_564 . ?
OA1 Na T1M 26.03(19) 3_566 . ?
OCM Na T1M 158.2(3) 2 . ?
ODM Na T1M 27.0(2) . . ?
T1O Na T1M 83.51(18) 1_565 . ?
OBM Na T1M 132.2(2) 3_675 . ?
T1O Na T1M 54.2(2) 3_565 . ?
T2O Na T1M 142.7(4) 1_565 . ?
OCO Na T1M 71.6(4) 2 . ?
T2M Na T1M 96.7(4) . . ?
T1M Na T1M 111.64(15) 3_575 . ?
OA2 Na T2O 80.6(3) . 3_665 ?
ODO Na T2O 167.2(5) 1_565 3_665 ?
OBO Na T2O 23.91(19) 3_665 3_665 ?
OA1 Na T2O 105.3(3) 1_564 3_665 ?
OA1 Na T2O 83.3(3) 3_566 3_665 ?
OCM Na T2O 98.1(3) 2 3_665 ?
ODM Na T2O 120.3(6) . 3_665 ?
T1O Na T2O 136.0(3) 1_565 3_665 ?
OBM Na T2O 64.3(3) 3_675 3_665 ?
T1O Na T2O 53.69(16) 3_565 3_665 ?
T2O Na T2O 90.93(15) 1_565 3_665 ?
OCO Na T2O 72.1(3) 2 3_665 ?
T2M Na T2O 77.0(2) . 3_665 ?
T1M Na T2O 83.39(19) 3_575 3_665 ?
T1M Na T2O 102.7(4) . 3_665 ?
OA2 Na T2M 90.6(3) . 3_676 ?
ODO Na T2M 20.4(2) 1_565 3_676 ?
OBO Na T2M 162.4(5) 3_665 3_676 ?
OA1 Na T2M 81.9(3) 1_564 3_676 ?
OA1 Na T2M 102.9(3) 3_566 3_676 ?
OCM Na T2M 77.0(3) 2 3_676 ?
ODM Na T2M 61.0(3) . 3_676 ?
T1O Na T2M 51.58(15) 1_565 3_676 ?
OBM Na T2M 118.4(6) 3_675 3_676 ?
T1O Na T2M 133.1(3) 3_565 3_676 ?
T2O Na T2M 81.25(19) 1_565 3_676 ?
OCO Na T2M 102.5(3) 2 3_676 ?
T2M Na T2M 95.00(16) . 3_676 ?
T1M Na T2M 102.3(4) 3_575 3_676 ?
T1M Na T2M 81.56(19) . 3_676 ?
T2O Na T2M 171.25(13) 3_665 3_676 ?
OA2 Na T2M 85.8(3) . 3_675 ?
ODO Na T2M 125.0(7) 1_565 3_675 ?
OBO Na T2M 61.6(4) 3_665 3_675 ?
OA1 Na T2M 75.6(3) 1_564 3_675 ?
OA1 Na T2M 113.0(2) 3_566 3_675 ?
OCM Na T2M 62.2(3) 2 3_675 ?
ODM Na T2M 164.6(5) . 3_675 ?
T1O Na T2M 102.2(4) 1_565 3_675 ?
OBM Na T2M 23.25(19) 3_675 3_675 ?
T1O Na T2M 85.14(17) 3_565 3_675 ?
T2O Na T2M 73.9(2) 1_565 3_675 ?
OCO Na T2M 110.7(2) 2 3_675 ?
T2M Na T2M 99.51(15) . 3_675 ?
T1M Na T2M 49.90(17) 3_575 3_675 ?
T1M Na T2M 138.8(2) . 3_675 ?
T2O Na T2M 46.07(16) 3_665 3_675 ?
T2M Na T2M 133.7(5) 3_676 3_675 ?
OA2 Na Na 172.9(10) . 3_575 ?
ODO Na Na 75.4(3) 1_565 3_575 ?
OBO Na Na 74.8(3) 3_665 3_575 ?
OA1 Na Na 41.5(4) 1_564 3_575 ?
OA1 Na Na 40.2(4) 3_566 3_575 ?
OCM Na Na 128.8(7) 2 3_575 ?
ODM Na Na 77.0(3) . 3_575 ?
T1O Na Na 52.2(3) 1_565 3_575 ?
OBM Na Na 79.0(4) 3_675 3_575 ?
T1O Na Na 51.0(3) 3_565 3_575 ?
T2O Na Na 158.2(8) 1_565 3_575 ?
OCO Na Na 121.6(7) 2 3_575 ?
T2M Na Na 149.5(8) . 3_575 ?
T1M Na Na 56.0(3) 3_575 3_575 ?
T1M Na Na 55.6(3) . 3_575 ?
T2O Na Na 95.4(2) 3_665 3_575 ?
T2M Na Na 93.3(2) 3_676 3_575 ?
T2M Na Na 95.7(3) 3_675 3_575 ?
OA2 Na Na 44.15(15) . 3_675 ?
ODO Na Na 141.4(6) 1_565 3_675 ?
OBO Na Na 66.5(2) 3_665 3_675 ?
OA1 Na Na 120.1(6) 1_564 3_675 ?
OA1 Na Na 124.0(5) 3_566 3_675 ?
OCM Na Na 60.8(4) 2 3_675 ?
ODM Na Na 133.5(6) . 3_675 ?
T1O Na Na 140.5(7) 1_565 3_675 ?
OBM Na Na 67.6(3) 3_675 3_675 ?
T1O Na Na 96.0(3) 3_565 3_675 ?
T2O Na Na 48.10(14) 1_565 3_675 ?
OCO Na Na 69.8(3) 2 3_675 ?
T2M Na Na 54.36(17) . 3_675 ?
T1M Na Na 94.7(4) 3_575 3_675 ?
T1M Na Na 134.8(6) . 3_675 ?
T2O Na Na 42.83(14) 3_665 3_675 ?
T2M Na Na 129.2(3) 3_676 3_675 ?
T2M Na Na 45.1(2) 3_675 3_675 ?
Na Na Na 134.5(3) 3_575 3_675 ?
OA2 Na Na 49.94(16) . 3_676 ?
ODO Na Na 65.6(2) 1_565 3_676 ?
OBO Na Na 136.3(7) 3_665 3_676 ?
OA1 Na Na 126.3(5) 1_564 3_676 ?
OA1 Na Na 113.9(5) 3_566 3_676 ?
OCM Na Na 74.0(3) 2 3_676 ?
ODM Na Na 61.5(3) . 3_676 ?
T1O Na Na 96.7(3) 1_565 3_676 ?
OBM Na Na 137.5(6) 3_675 3_676 ?
T1O Na Na 134.1(7) 3_565 3_676 ?
T2O Na Na 56.51(13) 1_565 3_676 ?
OCO Na Na 62.3(3) 2 3_676 ?
T2M Na Na 49.78(17) . 3_676 ?
T1M Na Na 140.4(6) 3_575 3_676 ?
T1M Na Na 88.3(4) . 3_676 ?
T2O Na Na 126.7(3) 3_665 3_676 ?
T2M Na Na 45.22(14) 3_676 3_676 ?
T2M Na Na 130.4(3) 3_675 3_676 ?
Na Na Na 131.1(3) 3_575 3_676 ?
Na Na Na 93.99(14) 3_675 3_676 ?
OCO T1O OBO 111.2(7) . 1_455 ?
OCO T1O OA1 114.5(7) . 1_554 ?
OBO T1O OA1 104.0(5) 1_455 1_554 ?
OCO T1O ODO 112.8(6) . . ?
OBO T1O ODO 110.1(7) 1_455 . ?
OA1 T1O ODO 103.8(6) 1_554 . ?
OCO T1O Na 135.6(3) . 1_545 ?
OBO T1O Na 113.2(7) 1_455 1_545 ?
OA1 T1O Na 54.5(5) 1_554 1_545 ?
ODO T1O Na 49.6(4) . 1_545 ?
OCO T1O Na 137.1(4) . 3_565 ?
OBO T1O Na 49.4(4) 1_455 3_565 ?
OA1 T1O Na 55.5(4) 1_554 3_565 ?
ODO T1O Na 110.1(7) . 3_565 ?
Na T1O Na 76.81(17) 1_545 3_565 ?
OBM T1M ODM 112.6(6) 1_455 . ?
OBM T1M OA1 107.2(5) 1_455 3_566 ?
ODM T1M OA1 105.5(6) . 3_566 ?
OBM T1M OCM 109.3(8) 1_455 . ?
ODM T1M OCM 109.3(7) . . ?
OA1 T1M OCM 113.0(6) 3_566 . ?
OBM T1M Na 64.5(5) 1_455 3_575 ?
ODM T1M Na 114.5(8) . 3_575 ?
OA1 T1M Na 43.4(4) 3_566 3_575 ?
OCM T1M Na 134.4(3) . 3_575 ?
OBM T1M Na 121.5(8) 1_455 . ?
ODM T1M Na 60.1(5) . . ?
OA1 T1M Na 45.4(4) 3_566 . ?
OCM T1M Na 128.4(3) . . ?
Na T1M Na 68.36(15) 3_575 . ?
OCM T2O ODM 112.6(7) 2_545 3_666 ?
OCM T2O OBO 112.0(6) 2_545 . ?
ODM T2O OBO 110.7(3) 3_666 . ?
OCM T2O OA2 103.6(7) 2_545 1_545 ?
ODM T2O OA2 109.4(7) 3_666 1_545 ?
OBO T2O OA2 108.3(7) . 1_545 ?
OCM T2O Na 62.1(6) 2_545 1_545 ?
ODM T2O Na 120.3(3) 3_666 1_545 ?
OBO T2O Na 126.7(4) . 1_545 ?
OA2 T2O Na 41.7(4) 1_545 1_545 ?
OCM T2O Na 102.7(3) 2_545 3_665 ?
ODM T2O Na 141.6(4) 3_666 3_665 ?
OBO T2O Na 38.2(5) . 3_665 ?
OA2 T2O Na 75.1(3) 1_545 3_665 ?
Na T2O Na 89.07(15) 1_545 3_665 ?
OBM T2M OCO 108.8(7) . 2 ?
OBM T2M OA2 112.9(7) . . ?
OCO T2M OA2 105.6(7) 2 . ?
OBM T2M ODO 109.9(3) . 3_666 ?
OCO T2M ODO 114.0(6) 2 3_666 ?
OA2 T2M ODO 105.7(8) . 3_666 ?
OBM T2M Na 129.0(4) . . ?
OCO T2M Na 71.1(6) 2 . ?
OA2 T2M Na 34.8(4) . . ?
ODO T2M Na 116.3(5) 3_666 . ?
OBM T2M Na 138.3(3) . 3_676 ?
OCO T2M Na 104.7(3) 2 3_676 ?
OA2 T2M Na 80.3(4) . 3_676 ?
ODO T2M Na 31.3(4) 3_666 3_676 ?
Na T2M Na 85.00(16) . 3_676 ?
OBM T2M Na 51.2(6) . 3_675 ?
OCO T2M Na 111.4(3) 2 3_675 ?
OA2 T2M Na 63.1(3) . 3_675 ?
ODO T2M Na 134.5(5) 3_666 3_675 ?
Na T2M Na 80.49(15) . 3_675 ?
Na T2M Na 133.7(5) 3_676 3_675 ?
T1O OA1 T1M 142.2(12) 1_556 3_566 ?
T1O OA1 Na 94.6(5) 1_556 1_546 ?
T1M OA1 Na 110.9(4) 3_566 1_546 ?
T1O OA1 Na 94.2(4) 1_556 3_566 ?
T1M OA1 Na 108.6(4) 3_566 3_566 ?
Na OA1 Na 98.2(6) 1_546 3_566 ?
T2M OA2 T2O 128.4(4) . 1_565 ?
T2M OA2 Na 121.4(9) . . ?
T2O OA2 Na 109.6(9) 1_565 . ?
T1O OBO T2O 141.3(9) 1_655 . ?
T1O OBO Na 100.8(4) 1_655 3_665 ?
T2O OBO Na 117.9(6) . 3_665 ?
T1M OBM T2M 159.6(4) 1_655 . ?
T1M OBM Na 88.3(4) 1_655 3_675 ?
T2M OBM Na 105.6(7) . 3_675 ?
T2M OCO T1O 130.2(6) 2_445 . ?
T2M OCO Na 81.1(7) 2_445 2_445 ?
T1O OCO Na 143.3(3) . 2_445 ?
T2O OCM T1M 133.0(7) 2_455 . ?
T2O OCM Na 88.6(9) 2_455 2_445 ?
T1M OCM Na 136.4(4) . 2_445 ?
T2M ODO T1O 132.0(9) 3_666 . ?
T2M ODO Na 128.3(6) 3_666 1_545 ?
T1O ODO Na 99.1(4) . 1_545 ?
T1M ODM T2O 149.3(7) . 3_666 ?
T1M ODM Na 92.8(4) . . ?
T2O ODM Na 116.2(8) 3_666 . ?
 
_diffrn_measured_fraction_theta_max    0.317
_diffrn_reflns_theta_full              31.42
_diffrn_measured_fraction_theta_full   0.317
_refine_diff_density_max    0.973
_refine_diff_density_min   -0.578
_refine_diff_density_rms    0.172
