 
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                    8.1554(7)
_cell_length_b                    12.8736(7)
_cell_length_c                    7.1086(4)
_cell_angle_alpha                 93.469(4)
_cell_angle_beta                  116.436(8)
_cell_angle_gamma                 90.289(5)
_cell_volume                      666.63(8)
_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     2.613
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              520
_exptl_absorpt_coefficient_mu     0.921
_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             4886
_diffrn_reflns_av_R_equivalents   0.0237
_diffrn_reflns_av_sigmaI/netI     0.0332
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        19
_diffrn_reflns_limit_l_min        -10
_diffrn_reflns_limit_l_max        10
_diffrn_reflns_theta_min          3.16
_diffrn_reflns_theta_max          32.51
_reflns_number_total              2209
_reflns_number_gt                 1849
_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^)+(0.0570P)^2^+2.4420P] 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          2209
_refine_ls_number_parameters      118
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0495
_refine_ls_R_factor_gt            0.0407
_refine_ls_wR_factor_ref          0.1094
_refine_ls_wR_factor_gt           0.1058
_refine_ls_goodness_of_fit_ref    1.000
_refine_ls_restrained_S_all       1.000
_refine_ls_shift/su_max           0.001
_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 0.2738(2) 1.0078(2) 0.1327(4) 0.0961(11) Uani 1 1 d . . .
T1O Al 0.00900(9) 0.16501(5) 0.21473(10) 0.00962(15) Uani 1 1 d . . .
T1M Si 0.00469(9) 0.81459(5) 0.22869(10) 0.01387(15) Uani 1 1 d . . .
T2O Si 0.69041(9) 0.10800(5) 0.32054(10) 0.01401(15) Uani 1 1 d . . .
T2M Si 0.68489(9) 0.87760(5) 0.35353(10) 0.01370(15) Uani 1 1 d . . .
OA1 O 0.0052(3) 0.13468(15) 0.9845(3) 0.0226(4) Uani 1 1 d . . .
OA2 O 0.5913(2) 0.99062(14) 0.2781(3) 0.0186(4) Uani 1 1 d . . .
OBO O 0.8213(3) 0.10832(15) 0.1990(3) 0.0230(4) Uani 1 1 d . . .
OBM O 0.8183(3) 0.84719(16) 0.2451(3) 0.0255(4) Uani 1 1 d . . .
OCO O 0.0159(2) 0.29053(15) 0.2769(3) 0.0207(4) Uani 1 1 d . . .
OCM O 0.0210(3) 0.68716(15) 0.2181(3) 0.0217(4) Uani 1 1 d . . .
ODO O 0.1956(2) 0.11221(14) 0.3876(3) 0.0204(4) Uani 1 1 d . . .
ODM O 0.1887(3) 0.86743(15) 0.4262(3) 0.0226(4) Uani 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 0.0192(7) 0.149(2) 0.0844(15) -0.0814(16) 0.0023(8) 0.0086(10)
T1O 0.0101(3) 0.0107(3) 0.0082(3) 0.0005(2) 0.0042(2) -0.0014(2)
T1M 0.0137(3) 0.0158(3) 0.0119(3) 0.0016(2) 0.0053(2) 0.0026(2)
T2O 0.0130(3) 0.0134(3) 0.0142(3) 0.0015(2) 0.0047(2) 0.0002(2)
T2M 0.0135(3) 0.0128(3) 0.0143(3) 0.0015(2) 0.0057(2) 0.0009(2)
OA1 0.0302(10) 0.0230(9) 0.0172(8) 0.0020(7) 0.0129(8) -0.0002(7)
OA2 0.0173(8) 0.0152(8) 0.0209(8) 0.0029(6) 0.0061(7) 0.0001(6)
OBO 0.0231(9) 0.0232(9) 0.0263(10) 0.0002(7) 0.0144(8) -0.0023(7)
OBM 0.0224(9) 0.0296(10) 0.0291(10) 0.0002(8) 0.0157(8) 0.0041(8)
OCO 0.0188(8) 0.0193(8) 0.0229(9) -0.0001(7) 0.0086(7) -0.0016(7)
OCM 0.0197(8) 0.0190(8) 0.0210(9) 0.0009(7) 0.0043(7) 0.0038(7)
ODO 0.0201(8) 0.0210(9) 0.0158(8) 0.0024(7) 0.0041(7) 0.0029(7)
ODM 0.0197(8) 0.0231(9) 0.0173(8) -0.0019(7) 0.0018(7) -0.0006(7)
 
_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 2.339(2) . ?
Na ODO 2.497(3) 1_565 ?
Na OBO 2.516(3) 3_665 ?
Na OA1 2.601(3) 1_564 ?
Na OA1 2.706(3) 3_566 ?
Na OCM 2.909(3) 2 ?
Na ODM 3.136(4) . ?
Na OBM 3.176(4) 3_675 ?
Na T1O 3.1810(18) 1_565 ?
Na T1O 3.2526(19) 3_565 ?
Na T2O 3.271(2) 1_565 ?
Na OCO 3.373(3) 2 ?
Na T2M 3.494(2) . ?
Na T1M 3.543(3) 3_575 ?
Na T1M 3.599(3) . ?
Na T2O 3.599(2) 3_665 ?
Na T2M 3.725(2) 3_676 ?
Na T2M 3.986(3) 3_675 ?
Na Na 3.998(3) 3_575 ?
Na T1O 4.785(3) 2 ?
Na Na 4.835(4) 3_675 ?
Na Na 4.889(5) 3_676 ?
T1O OCO 1.6433(19) . ?
T1O OA1 1.6458(19) 1_554 ?
T1O OBO 1.648(2) 1_455 ?
T1O ODO 1.6537(19) . ?
T1O T2M 2.9825(9) 2_445 ?
T1O T2M 3.0575(10) 3_666 ?
T1O T2O 3.1053(10) 1_455 ?
T1O T1M 3.1311(9) 3_565 ?
T1O Na 3.1810(18) 1_545 ?
T1O Na 3.2526(19) 3_565 ?
T1O OBM 3.362(2) 2_445 ?
T1O T1O 4.6189(14) 4_556 ?
T1O T1O 4.6231(14) 4_455 ?
T1O Na 4.785(3) 2_445 ?
T1O T1O 5.0414(13) 3 ?
T1M OBM 1.631(2) 1_455 ?
T1M ODM 1.6384(19) . ?
T1M OCM 1.646(2) . ?
T1M OA1 1.656(2) 3_566 ?
T1M T1O 3.1311(9) 3_565 ?
T1M Na 3.543(3) 3_575 ?
T2O ODM 1.631(2) 3_666 ?
T2O OCM 1.6387(19) 2_545 ?
T2O OBO 1.645(2) . ?
T2O OA2 1.6563(19) 1_545 ?
T2O T1O 3.1053(10) 1_655 ?
T2O Na 3.271(2) 1_545 ?
T2O Na 3.599(2) 3_665 ?
T2M OBM 1.626(2) . ?
T2M OCO 1.641(2) 2 ?
T2M ODO 1.6510(19) 3_666 ?
T2M OA2 1.6518(19) . ?
T2M T1O 2.9825(9) 2 ?
T2M T1O 3.0575(10) 3_666 ?
T2M Na 3.725(2) 3_676 ?
T2M Na 3.986(3) 3_675 ?
OA1 T1O 1.6458(19) 1_556 ?
OA1 T1M 1.656(2) 3_566 ?
OA1 Na 2.601(3) 1_546 ?
OA1 Na 2.706(3) 3_566 ?
OA2 T2O 1.6563(19) 1_565 ?
OBO T1O 1.648(2) 1_655 ?
OBO Na 2.516(3) 3_665 ?
OBM T1M 1.631(2) 1_655 ?
OBM Na 3.176(4) 3_675 ?
OBM T1O 3.362(2) 2 ?
OCO T2M 1.6414(19) 2_445 ?
OCO Na 3.373(3) 2_445 ?
OCM T2O 1.6387(19) 2_455 ?
OCM Na 2.909(3) 2_445 ?
ODO T2M 1.6510(19) 3_666 ?
ODO Na 2.497(2) 1_545 ?
ODM T2O 1.6310(19) 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 109.49(9) . 1_565 ?
OA2 Na OBO 99.35(9) . 3_665 ?
ODO Na OBO 150.62(10) 1_565 3_665 ?
OA2 Na OA1 145.92(15) . 1_564 ?
ODO Na OA1 61.73(7) 1_565 1_564 ?
OBO Na OA1 96.99(9) 3_665 1_564 ?
OA2 Na OA1 131.74(14) . 3_566 ?
ODO Na OA1 95.51(10) 1_565 3_566 ?
OBO Na OA1 59.71(7) 3_665 3_566 ?
OA1 Na OA1 82.25(8) 1_564 3_566 ?
OA2 Na OCM 58.59(8) . 2 ?
ODO Na OCM 80.86(8) 1_565 2 ?
OBO Na OCM 120.47(12) 3_665 2 ?
OA1 Na OCM 87.36(11) 1_564 2 ?
OA1 Na OCM 169.49(12) 3_566 2 ?
OA2 Na ODM 99.12(12) . . ?
ODO Na ODM 67.69(9) 1_565 . ?
OBO Na ODM 102.96(11) 3_665 . ?
OA1 Na ODM 106.07(9) 1_564 . ?
OA1 Na ODM 52.85(8) 3_566 . ?
OCM Na ODM 132.74(9) 2 . ?
OA2 Na OBM 104.56(12) . 3_675 ?
ODO Na OBM 104.69(11) 1_565 3_675 ?
OBO Na OBM 72.27(9) 3_665 3_675 ?
OA1 Na OBM 53.08(8) 1_564 3_675 ?
OA1 Na OBM 108.08(8) 3_566 3_675 ?
OCM Na OBM 63.81(9) 2 3_675 ?
ODM Na OBM 156.29(8) . 3_675 ?
OA2 Na T1O 135.01(8) . 1_565 ?
ODO Na T1O 30.99(5) 1_565 1_565 ?
OBO Na T1O 123.86(8) 3_665 1_565 ?
OA1 Na T1O 31.06(5) 1_564 1_565 ?
OA1 Na T1O 85.51(6) 3_566 1_565 ?
OCM Na T1O 86.40(7) 2 1_565 ?
ODM Na T1O 84.03(7) . 1_565 ?
OBM Na T1O 80.10(8) 3_675 1_565 ?
OA2 Na T1O 121.63(8) . 3_565 ?
ODO Na T1O 122.65(8) 1_565 3_565 ?
OBO Na T1O 29.86(5) 3_665 3_565 ?
OA1 Na T1O 85.76(6) 1_564 3_565 ?
OA1 Na T1O 30.33(4) 3_566 3_565 ?
OCM Na T1O 147.39(11) 2 3_565 ?
ODM Na T1O 79.67(8) . 3_565 ?
OBM Na T1O 86.90(7) 3_675 3_565 ?
T1O Na T1O 103.18(5) 1_565 3_565 ?
OA2 Na T2O 28.66(5) . 1_565 ?
ODO Na T2O 94.52(7) 1_565 1_565 ?
OBO Na T2O 113.99(8) 3_665 1_565 ?
OA1 Na T2O 117.36(11) 1_564 1_565 ?
OA1 Na T2O 160.39(11) 3_566 1_565 ?
OCM Na T2O 30.03(4) 2 1_565 ?
ODM Na T2O 116.82(8) . 1_565 ?
OBM Na T2O 85.51(9) 3_675 1_565 ?
T1O Na T2O 111.28(7) 1_565 1_565 ?
T1O Na T2O 142.76(6) 3_565 1_565 ?
OA2 Na OCO 51.34(7) . 2 ?
ODO Na OCO 120.40(12) 1_565 2 ?
OBO Na OCO 73.85(8) 3_665 2 ?
OA1 Na OCO 162.70(11) 1_564 2 ?
OA1 Na OCO 80.45(9) 3_566 2 ?
OCM Na OCO 109.92(7) 2 2 ?
ODM Na OCO 63.14(8) . 2 ?
OBM Na OCO 133.34(8) 3_675 2 ?
T1O Na OCO 146.36(11) 1_565 2 ?
T1O Na OCO 79.12(6) 3_565 2 ?
T2O Na OCO 79.93(5) 1_565 2 ?
OA2 Na T2M 23.86(6) . . ?
ODO Na T2M 115.65(9) 1_565 . ?
OBO Na T2M 88.76(7) 3_665 . ?
OA1 Na T2M 169.71(11) 1_564 . ?
OA1 Na T2M 108.03(10) 3_566 . ?
OCM Na T2M 82.37(5) 2 . ?
ODM Na T2M 80.77(8) . . ?
OBM Na T2M 121.61(8) 3_675 . ?
T1O Na T2M 146.47(7) 1_565 . ?
T1O Na T2M 103.24(6) 3_565 . ?
T2O Na T2M 52.36(3) 1_565 . ?
OCO Na T2M 27.59(4) 2 . ?
OA2 Na T1M 129.25(13) . 3_575 ?
ODO Na T1M 83.85(8) 1_565 3_575 ?
OBO Na T1M 82.17(8) 3_665 3_575 ?
OA1 Na T1M 25.92(5) 1_564 3_575 ?
OA1 Na T1M 92.96(7) 3_566 3_575 ?
OCM Na T1M 76.89(9) 2 3_575 ?
ODM Na T1M 130.28(6) . 3_575 ?
OBM Na T1M 27.40(4) 3_675 3_575 ?
T1O Na T1M 55.19(4) 1_565 3_575 ?
T1O Na T1M 83.23(5) 3_565 3_575 ?
T2O Na T1M 104.85(9) 1_565 3_575 ?
OCO Na T1M 155.22(7) 2 3_575 ?
T2M Na T1M 148.85(9) . 3_575 ?
OA2 Na T1M 118.44(13) . . ?
ODO Na T1M 80.53(9) 1_565 . ?
OBO Na T1M 80.95(8) 3_665 . ?
OA1 Na T1M 93.52(7) 1_564 . ?
OA1 Na T1M 25.82(5) 3_566 . ?
OCM Na T1M 158.32(9) 2 . ?
ODM Na T1M 27.06(4) . . ?
OBM Na T1M 132.32(6) 3_675 . ?
T1O Na T1M 83.35(5) 1_565 . ?
T1O Na T1M 54.10(4) 3_565 . ?
T2O Na T1M 142.00(9) 1_565 . ?
OCO Na T1M 70.82(7) 2 . ?
T2M Na T1M 95.81(8) . . ?
T1M Na T1M 111.93(4) 3_575 . ?
OA2 Na T2O 80.38(7) . 3_665 ?
ODO Na T2O 167.05(11) 1_565 3_665 ?
OBO Na T2O 23.76(5) 3_665 3_665 ?
OA1 Na T2O 105.37(9) 1_564 3_665 ?
OA1 Na T2O 83.20(6) 3_566 3_665 ?
OCM Na T2O 98.12(9) 2 3_665 ?
ODM Na T2O 120.13(8) . 3_665 ?
OBM Na T2O 63.85(6) 3_675 3_665 ?
T1O Na T2O 136.26(8) 1_565 3_665 ?
T1O Na T2O 53.61(3) 3_565 3_665 ?
T2O Na T2O 90.66(5) 1_565 3_665 ?
OCO Na T2O 72.20(5) 2 3_665 ?
T2M Na T2O 76.81(4) . 3_665 ?
T1M Na T2O 83.35(6) 3_575 3_665 ?
T1M Na T2O 102.50(6) . 3_665 ?
OA2 Na T2M 90.70(7) . 3_676 ?
ODO Na T2M 20.86(5) 1_565 3_676 ?
OBO Na T2M 162.04(12) 3_665 3_676 ?
OA1 Na T2M 82.35(6) 1_564 3_676 ?
OA1 Na T2M 102.57(9) 3_566 3_676 ?
OCM Na T2M 77.48(6) 2 3_676 ?
ODM Na T2M 60.47(6) . 3_676 ?
OBM Na T2M 119.66(8) 3_675 3_676 ?
T1O Na T2M 51.83(3) 1_565 3_676 ?
T1O Na T2M 132.77(8) 3_565 3_676 ?
T2O Na T2M 81.66(4) 1_565 3_676 ?
OCO Na T2M 101.78(8) 2 3_676 ?
T2M Na T2M 94.80(6) . 3_676 ?
T1M Na T2M 102.97(5) 3_575 3_676 ?
T1M Na T2M 81.17(6) . 3_676 ?
T2O Na T2M 171.06(5) 3_665 3_676 ?
OA2 Na T2M 86.02(9) . 3_675 ?
ODO Na T2M 124.42(12) 1_565 3_675 ?
OBO Na T2M 61.72(8) 3_665 3_675 ?
OA1 Na T2M 75.77(9) 1_564 3_675 ?
OA1 Na T2M 113.25(7) 3_566 3_675 ?
OCM Na T2M 62.18(7) 2 3_675 ?
ODM Na T2M 164.57(7) . 3_675 ?
OBM Na T2M 22.86(4) 3_675 3_675 ?
T1O Na T2M 102.69(8) 1_565 3_675 ?
T1O Na T2M 85.24(5) 3_565 3_675 ?
T2O Na T2M 74.04(6) 1_565 3_675 ?
OCO Na T2M 110.93(6) 2 3_675 ?
T2M Na T2M 99.74(5) . 3_675 ?
T1M Na T2M 49.89(5) 3_575 3_675 ?
T1M Na T2M 138.89(5) . 3_675 ?
T2O Na T2M 46.10(4) 3_665 3_675 ?
T2M Na T2M 134.39(8) 3_676 3_675 ?
OA2 Na Na 171.65(15) . 3_575 ?
ODO Na Na 75.93(7) 1_565 3_575 ?
OBO Na Na 74.79(7) 3_665 3_575 ?
OA1 Na Na 42.12(6) 1_564 3_575 ?
OA1 Na Na 40.13(6) 3_566 3_575 ?
OCM Na Na 129.45(13) 2 3_575 ?
ODM Na Na 76.78(10) . 3_575 ?
OBM Na Na 79.58(10) 3_675 3_575 ?
T1O Na Na 52.39(4) 1_565 3_575 ?
T1O Na Na 50.78(4) 3_565 3_575 ?
T2O Na Na 159.47(14) 1_565 3_575 ?
OCO Na Na 120.59(12) 2 3_575 ?
T2M Na Na 148.17(13) . 3_575 ?
T1M Na Na 56.62(7) 3_575 3_575 ?
T1M Na Na 55.30(8) . 3_575 ?
T2O Na Na 95.29(6) 3_665 3_575 ?
T2M Na Na 93.48(6) 3_676 3_575 ?
T2M Na Na 96.15(10) 3_675 3_575 ?
OA2 Na T1O 61.53(7) . 2 ?
ODO Na T1O 126.27(12) 1_565 2 ?
OBO Na T1O 63.50(7) 3_665 2 ?
OA1 Na T1O 151.72(8) 1_564 2 ?
OA1 Na T1O 70.34(7) 3_566 2 ?
OCM Na T1O 119.74(6) 2 2 ?
ODM Na T1O 62.70(6) . 2 ?
OBM Na T1O 129.04(6) 3_675 2 ?
T1O Na T1O 146.24(10) 1_565 2 ?
T1O Na T1O 67.12(5) 3_565 2 ?
T2O Na T1O 90.15(4) 1_565 2 ?
OCO Na T1O 12.00(3) 2 2 ?
T2M Na T1O 38.39(3) . 2 ?
T1M Na T1O 145.67(5) 3_575 2 ?
T1M Na T1O 64.56(5) . 2 ?
T2O Na T1O 65.46(4) 3_665 2 ?
T2M Na T1O 109.76(7) 3_676 2 ?
T2M Na T1O 108.32(4) 3_675 2 ?
Na Na T1O 110.19(10) 3_575 2 ?
OA2 Na Na 44.11(6) . 3_675 ?
ODO Na Na 141.14(11) 1_565 3_675 ?
OBO Na Na 66.04(7) 3_665 3_675 ?
OA1 Na Na 120.54(14) 1_564 3_675 ?
OA1 Na Na 123.30(8) 3_566 3_675 ?
OCM Na Na 61.27(7) 2 3_675 ?
ODM Na Na 132.75(11) . 3_675 ?
OBM Na Na 67.61(9) 3_675 3_675 ?
T1O Na Na 141.56(13) 1_565 3_675 ?
T1O Na Na 95.57(5) 3_565 3_675 ?
T2O Na Na 48.09(4) 1_565 3_675 ?
OCO Na Na 69.77(6) 2 3_675 ?
T2M Na Na 54.34(4) . 3_675 ?
T1M Na Na 95.00(10) 3_575 3_675 ?
T1M Na Na 133.96(9) . 3_675 ?
T2O Na Na 42.57(3) 3_665 3_675 ?
T2M Na Na 129.57(6) 3_676 3_675 ?
T2M Na Na 45.40(6) 3_675 3_675 ?
Na Na Na 134.61(11) 3_575 3_675 ?
T1O Na Na 72.11(5) 2 3_675 ?
OA2 Na Na 49.90(6) . 3_676 ?
ODO Na Na 66.26(7) 1_565 3_676 ?
OBO Na Na 135.18(11) 3_665 3_676 ?
OA1 Na Na 126.99(8) 1_564 3_676 ?
OA1 Na Na 112.77(14) 3_566 3_676 ?
OCM Na Na 74.92(6) 2 3_676 ?
ODM Na Na 60.66(8) . 3_676 ?
OBM Na Na 138.73(11) 3_675 3_676 ?
T1O Na Na 97.17(6) 1_565 3_676 ?
T1O Na Na 132.92(13) 3_565 3_676 ?
T2O Na Na 56.84(4) 1_565 3_676 ?
OCO Na Na 61.46(7) 2 3_676 ?
T2M Na Na 49.39(4) . 3_676 ?
T1M Na Na 141.49(8) 3_575 3_676 ?
T1M Na Na 87.45(10) . 3_676 ?
T2O Na Na 126.12(6) 3_665 3_676 ?
T2M Na Na 45.40(3) 3_676 3_676 ?
T2M Na Na 130.83(8) 3_675 3_676 ?
Na Na Na 130.80(13) 3_575 3_676 ?
T1O Na Na 72.38(7) 2 3_676 ?
Na Na Na 93.94(5) 3_675 3_676 ?
OCO T1O OA1 114.88(10) . 1_554 ?
OCO T1O OBO 110.94(10) . 1_455 ?
OA1 T1O OBO 104.51(10) 1_554 1_455 ?
OCO T1O ODO 109.66(10) . . ?
OA1 T1O ODO 104.96(10) 1_554 . ?
OBO T1O ODO 111.71(11) 1_455 . ?
OCO T1O T2M 24.76(7) . 2_445 ?
OA1 T1O T2M 106.22(8) 1_554 2_445 ?
OBO T1O T2M 134.94(8) 1_455 2_445 ?
ODO T1O T2M 91.13(7) . 2_445 ?
OCO T1O T2M 93.01(7) . 3_666 ?
OA1 T1O T2M 126.61(8) 1_554 3_666 ?
OBO T1O T2M 106.28(8) 1_455 3_666 ?
ODO T1O T2M 22.28(7) . 3_666 ?
T2M T1O T2M 80.24(3) 2_445 3_666 ?
OCO T1O T2O 96.08(7) . 1_455 ?
OA1 T1O T2O 123.32(8) 1_554 1_455 ?
OBO T1O T2O 19.43(7) 1_455 1_455 ?
ODO T1O T2O 107.41(8) . 1_455 ?
T2M T1O T2O 118.17(3) 2_445 1_455 ?
T2M T1O T2O 95.43(3) 3_666 1_455 ?
OCO T1O T1M 96.38(8) . 3_565 ?
OA1 T1O T1M 18.55(7) 1_554 3_565 ?
OBO T1O T1M 112.29(8) 1_455 3_565 ?
ODO T1O T1M 114.87(7) . 3_565 ?
T2M T1O T1M 89.90(3) 2_445 3_565 ?
T2M T1O T1M 133.57(3) 3_666 3_565 ?
T2O T1O T1M 128.34(3) 1_455 3_565 ?
OCO T1O Na 135.40(9) . 1_545 ?
OA1 T1O Na 54.61(9) 1_554 1_545 ?
OBO T1O Na 113.62(9) 1_455 1_545 ?
ODO T1O Na 51.03(8) . 1_545 ?
T2M T1O Na 110.94(5) 2_445 1_545 ?
T2M T1O Na 73.29(5) 3_666 1_545 ?
T2O T1O Na 126.77(6) 1_455 1_545 ?
T1M T1O Na 68.29(6) 3_565 1_545 ?
OCO T1O Na 138.14(9) . 3_565 ?
OA1 T1O Na 56.13(9) 1_554 3_565 ?
OBO T1O Na 49.48(8) 1_455 3_565 ?
ODO T1O Na 112.11(8) . 3_565 ?
T2M T1O Na 153.13(7) 2_445 3_565 ?
T2M T1O Na 126.16(6) 3_666 3_565 ?
T2O T1O Na 68.90(5) 1_455 3_565 ?
T1M T1O Na 68.60(6) 3_565 3_565 ?
Na T1O Na 76.82(5) 1_545 3_565 ?
OCO T1O OBM 51.74(8) . 2_445 ?
OA1 T1O OBM 82.35(8) 1_554 2_445 ?
OBO T1O OBM 162.09(8) 1_455 2_445 ?
ODO T1O OBM 81.64(8) . 2_445 ?
T2M T1O OBM 28.92(4) 2_445 2_445 ?
T2M T1O OBM 81.41(4) 3_666 2_445 ?
T2O T1O OBM 147.09(4) 1_455 2_445 ?
T1M T1O OBM 69.73(4) 3_565 2_445 ?
Na T1O OBM 83.93(6) 1_545 2_445 ?
Na T1O OBM 138.08(7) 3_565 2_445 ?
OCO T1O T1O 56.52(7) . 4_556 ?
OA1 T1O T1O 125.11(8) 1_554 4_556 ?
OBO T1O T1O 129.92(8) 1_455 4_556 ?
ODO T1O T1O 53.14(7) . 4_556 ?
T2M T1O T1O 40.721(16) 2_445 4_556 ?
T2M T1O T1O 39.522(17) 3_666 4_556 ?
T2O T1O T1O 111.56(3) 1_455 4_556 ?
T1M T1O T1O 117.07(3) 3_565 4_556 ?
Na T1O T1O 92.32(4) 1_545 4_556 ?
Na T1O T1O 165.15(6) 3_565 4_556 ?
OBM T1O T1O 48.39(4) 2_445 4_556 ?
OCO T1O T1O 65.66(7) . 4_455 ?
OA1 T1O T1O 80.25(8) 1_554 4_455 ?
OBO T1O T1O 68.41(8) 1_455 4_455 ?
ODO T1O T1O 174.36(7) . 4_455 ?
T2M T1O T1O 85.26(2) 2_445 4_455 ?
T2M T1O T1O 152.15(3) 3_666 4_455 ?
T2O T1O T1O 70.74(2) 1_455 4_455 ?
T1M T1O T1O 69.53(2) 3_565 4_455 ?
Na T1O T1O 134.43(5) 1_545 4_455 ?
Na T1O T1O 72.48(5) 3_565 4_455 ?
OBM T1O T1O 97.10(4) 2_445 4_455 ?
T1O T1O T1O 122.13(3) 4_556 4_455 ?
OCO T1O Na 25.26(7) . 2_445 ?
OA1 T1O Na 102.43(8) 1_554 2_445 ?
OBO T1O Na 94.94(8) 1_455 2_445 ?
ODO T1O Na 134.88(7) . 2_445 ?
T2M T1O Na 46.67(3) 2_445 2_445 ?
T2M T1O Na 116.95(3) 3_666 2_445 ?
T2O T1O Na 85.76(4) 1_455 2_445 ?
T1M T1O Na 84.85(4) 3_565 2_445 ?
Na T1O Na 146.24(10) 1_545 2_445 ?
Na T1O Na 112.88(5) 3_565 2_445 ?
OBM T1O Na 67.27(4) 2_445 2_445 ?
T1O T1O Na 81.77(3) 4_556 2_445 ?
T1O T1O Na 40.41(2) 4_455 2_445 ?
OCO T1O T1O 158.40(8) . 3 ?
OA1 T1O T1O 43.53(7) 1_554 3 ?
OBO T1O T1O 80.42(7) 1_455 3 ?
ODO T1O T1O 81.14(7) . 3 ?
T2M T1O T1O 143.23(3) 2_445 3 ?
T2M T1O T1O 101.49(3) 3_666 3 ?
T2O T1O T1O 98.36(2) 1_455 3 ?
T1M T1O T1O 62.038(19) 3_565 3 ?
Na T1O T1O 38.92(3) 1_545 3 ?
Na T1O T1O 37.91(3) 3_565 3 ?
OBM T1O T1O 114.42(4) 2_445 3 ?
T1O T1O T1O 130.48(3) 4_556 3 ?
T1O T1O T1O 104.33(2) 4_455 3 ?
Na T1O T1O 140.84(3) 2_445 3 ?
OBM T1M ODM 111.94(11) 1_455 . ?
OBM T1M OCM 110.88(11) 1_455 . ?
ODM T1M OCM 109.49(10) . . ?
OBM T1M OA1 106.40(11) 1_455 3_566 ?
ODM T1M OA1 105.84(11) . 3_566 ?
OCM T1M OA1 112.18(10) . 3_566 ?
OBM T1M T1O 114.71(8) 1_455 3_565 ?
ODM T1M T1O 114.58(8) . 3_565 ?
OCM T1M T1O 93.76(8) . 3_565 ?
OA1 T1M T1O 18.43(7) 3_566 3_565 ?
OBM T1M Na 63.67(9) 1_455 3_575 ?
ODM T1M Na 114.66(8) . 3_575 ?
OCM T1M Na 133.95(8) . 3_575 ?
OA1 T1M Na 43.35(8) 3_566 3_575 ?
T1O T1M Na 56.52(4) 3_565 3_575 ?
OBM T1M Na 119.99(9) 1_455 . ?
ODM T1M Na 60.52(9) . . ?
OCM T1M Na 128.18(8) . . ?
OA1 T1M Na 45.38(8) 3_566 . ?
T1O T1M Na 57.30(4) 3_565 . ?
Na T1M Na 68.07(4) 3_575 . ?
ODM T2O OCM 112.52(10) 3_666 2_545 ?
ODM T2O OBO 111.05(11) 3_666 . ?
OCM T2O OBO 111.26(11) 2_545 . ?
ODM T2O OA2 108.54(10) 3_666 1_545 ?
OCM T2O OA2 105.07(10) 2_545 1_545 ?
OBO T2O OA2 108.10(10) . 1_545 ?
ODM T2O T1O 94.37(8) 3_666 1_655 ?
OCM T2O T1O 111.23(8) 2_545 1_655 ?
OBO T2O T1O 19.46(7) . 1_655 ?
OA2 T2O T1O 124.82(7) 1_545 1_655 ?
ODM T2O Na 120.09(9) 3_666 1_545 ?
OCM T2O Na 62.65(9) 2_545 1_545 ?
OBO T2O Na 126.63(8) . 1_545 ?
OA2 T2O Na 42.64(8) 1_545 1_545 ?
T1O T2O Na 145.14(5) 1_655 1_545 ?
ODM T2O Na 141.17(8) 3_666 3_665 ?
OCM T2O Na 103.16(8) 2_545 3_665 ?
OBO T2O Na 38.03(8) . 3_665 ?
OA2 T2O Na 75.00(9) 1_545 3_665 ?
T1O T2O Na 57.48(4) 1_655 3_665 ?
Na T2O Na 89.34(5) 1_545 3_665 ?
OBM T2M OCO 109.95(11) . 2 ?
OBM T2M ODO 109.94(11) . 3_666 ?
OCO T2M ODO 111.47(11) 2 3_666 ?
OBM T2M OA2 110.55(11) . . ?
OCO T2M OA2 106.79(10) 2 . ?
ODO T2M OA2 108.08(10) 3_666 . ?
OBM T2M T1O 88.60(8) . 2 ?
OCO T2M T1O 24.79(7) 2 2 ?
ODO T2M T1O 109.49(7) 3_666 2 ?
OA2 T2M T1O 128.06(7) . 2 ?
OBM T2M T1O 90.12(8) . 3_666 ?
OCO T2M T1O 111.13(8) 2 3_666 ?
ODO T2M T1O 22.32(7) 3_666 3_666 ?
OA2 T2M T1O 126.72(7) . 3_666 ?
T1O T2M T1O 99.76(3) 2 3_666 ?
OBM T2M Na 127.50(9) . . ?
OCO T2M Na 72.11(9) 2 . ?
ODO T2M Na 117.78(8) 3_666 . ?
OA2 T2M Na 34.94(8) . . ?
T1O T2M Na 94.95(5) 2 . ?
T1O T2M Na 139.94(4) 3_666 . ?
OBM T2M Na 138.42(8) . 3_676 ?
OCO T2M Na 103.98(9) 2 3_676 ?
ODO T2M Na 32.60(7) 3_666 3_676 ?
OA2 T2M Na 80.82(8) . 3_676 ?
T1O T2M Na 116.38(6) 2 3_676 ?
T1O T2M Na 54.88(4) 3_666 3_676 ?
Na T2M Na 85.20(6) . 3_676 ?
OBM T2M Na 49.35(8) . 3_675 ?
OCO T2M Na 111.97(8) 2 3_675 ?
ODO T2M Na 136.32(8) 3_666 3_675 ?
OA2 T2M Na 62.86(8) . 3_675 ?
T1O T2M Na 107.82(4) 2 3_675 ?
T1O T2M Na 128.59(3) 3_666 3_675 ?
Na T2M Na 80.26(5) . 3_675 ?
Na T2M Na 134.39(8) 3_676 3_675 ?
T1O OA1 T1M 143.02(13) 1_556 3_566 ?
T1O OA1 Na 94.34(10) 1_556 1_546 ?
T1M OA1 Na 110.73(11) 3_566 1_546 ?
T1O OA1 Na 93.54(10) 1_556 3_566 ?
T1M OA1 Na 108.81(11) 3_566 3_566 ?
Na OA1 Na 97.75(8) 1_546 3_566 ?
T2M OA2 T2O 129.42(12) . 1_565 ?
T2M OA2 Na 121.20(12) . . ?
T2O OA2 Na 108.69(12) 1_565 . ?
T2O OBO T1O 141.10(13) . 1_655 ?
T2O OBO Na 118.21(11) . 3_665 ?
T1O OBO Na 100.66(11) 1_655 3_665 ?
T2M OBM T1M 158.57(15) . 1_655 ?
T2M OBM Na 107.79(10) . 3_675 ?
T1M OBM Na 88.93(9) 1_655 3_675 ?
T2M OBM T1O 62.48(7) . 2 ?
T1M OBM T1O 120.95(10) 1_655 2 ?
Na OBM T1O 119.98(7) 3_675 2 ?
T2M OCO T1O 130.46(12) 2_445 . ?
T2M OCO Na 80.31(8) 2_445 2_445 ?
T1O OCO Na 142.74(10) . 2_445 ?
T2O OCM T1M 134.29(12) 2_455 . ?
T2O OCM Na 87.32(9) 2_455 2_445 ?
T1M OCM Na 136.04(10) . 2_445 ?
T2M ODO T1O 135.40(12) 3_666 . ?
T2M ODO Na 126.54(11) 3_666 1_545 ?
T1O ODO Na 97.98(10) . 1_545 ?
T2O ODM T1M 149.26(15) 3_666 . ?
T2O ODM Na 116.82(10) 3_666 . ?
T1M ODM Na 92.42(9) . . ?
 
_diffrn_measured_fraction_theta_max    0.913
_diffrn_reflns_theta_full              32.51
_diffrn_measured_fraction_theta_full   0.913
_refine_diff_density_max    1.385
_refine_diff_density_min   -1.454
_refine_diff_density_rms    0.124
