 
data_ab72_ass
 
_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                    7.7267(16)
_cell_length_b                    12.565(6)
_cell_length_c                    6.9109(19)
_cell_angle_alpha                 93.52(4)
_cell_angle_beta                  116.46(2)
_cell_angle_gamma                 90.89(3)
_cell_volume                      598.8(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     2.909
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              520
_exptl_absorpt_coefficient_mu     1.025
_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             911
_diffrn_reflns_av_R_equivalents   0.0972
_diffrn_reflns_av_sigmaI/netI     0.0647
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -7
_diffrn_reflns_limit_k_max        7
_diffrn_reflns_limit_l_min        -6
_diffrn_reflns_limit_l_max        9
_diffrn_reflns_theta_min          3.30
_diffrn_reflns_theta_max          28.93
_reflns_number_total              396
_reflns_number_gt                 302
_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^)+(0.0905P)^2^+11.3239P] 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          396
_refine_ls_number_parameters      58
_refine_ls_number_restraints      16
_refine_ls_R_factor_all           0.0928
_refine_ls_R_factor_gt            0.0725
_refine_ls_wR_factor_ref          0.1834
_refine_ls_wR_factor_gt           0.1739
_refine_ls_goodness_of_fit_ref    1.050
_refine_ls_restrained_S_all       1.036
_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 0.2581(11) 1.006(2) 0.1313(15) 0.104(18) Uani 1 1 d . . .
T1O Si 0.0047(5) 0.1586(9) 0.2128(6) 0.0171(8) Uiso 1 1 d D . .
T1M Si -0.0008(5) 0.8134(9) 0.2285(6) 0.0156(8) Uiso 1 1 d D . .
T2O Si 0.6807(6) 0.1018(9) 0.3136(6) 0.0189(9) Uiso 1 1 d D . .
T2M Si 0.6604(5) 0.8731(8) 0.3513(6) 0.0179(8) Uiso 1 1 d D . .
OA1 O 0.0046(14) 0.129(2) 0.9777(15) 0.024(2) Uiso 1 1 d . . .
OA2 O 0.5628(13) 0.9851(13) 0.2742(15) 0.024(2) Uiso 1 1 d D . .
OBO O 0.8181(14) 0.083(2) 0.1920(16) 0.036(3) Uiso 1 1 d D . .
OBM O 0.8020(15) 0.841(3) 0.2417(16) 0.030(2) Uiso 1 1 d D . .
OCO O -0.0171(12) 0.2845(14) 0.2734(13) 0.024(2) Uiso 1 1 d D . .
OCM O 0.0143(14) 0.6851(14) 0.2031(15) 0.028(2) Uiso 1 1 d D . .
ODO O 0.2102(15) 0.114(2) 0.3865(15) 0.031(2) Uiso 1 1 d D . .
ODM O 0.1879(13) 0.871(2) 0.4321(14) 0.032(2) 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 0.020(4) 0.18(6) 0.083(6) -0.048(15) 0.001(4) 0.033(15)
 
_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 2.138(10) . ?
Na OBO 2.26(2) 3_665 ?
Na ODO 2.32(2) 1_565 ?
Na OA1 2.41(2) 1_564 ?
Na OA1 2.44(3) 3_566 ?
Na OCM 2.84(3) 2 ?
Na T1O 2.962(17) 1_565 ?
Na ODM 2.99(3) . ?
Na T1O 3.01(2) 3_565 ?
Na T2O 3.117(16) 1_565 ?
Na OBM 3.18(3) 3_675 ?
Na OCO 3.27(3) 2 ?
Na T2M 3.323(12) . ?
Na T1M 3.40(2) . ?
Na T1M 3.419(17) 3_575 ?
Na T2O 3.511(14) 3_665 ?
Na Na 3.566(15) 3_575 ?
Na T2M 3.574(14) 3_676 ?
Na T2O 3.978(14) 3_666 ?
Na Na 4.807(16) 3_676 ?
Na Na 4.830(16) 3_675 ?
T1O OCO 1.642(16) . ?
T1O ODO 1.642(10) . ?
T1O OA1 1.643(11) 1_554 ?
T1O OBO 1.658(17) 1_455 ?
T1O Na 2.962(17) 1_545 ?
T1O Na 3.01(2) 3_565 ?
T1M OBM 1.608(8) 1_455 ?
T1M OA1 1.624(13) 3_566 ?
T1M ODM 1.624(15) . ?
T1M OCM 1.623(18) . ?
T1M Na 3.419(17) 3_575 ?
T2O ODM 1.601(10) 3_666 ?
T2O OCM 1.611(12) 2_545 ?
T2O OBO 1.632(10) . ?
T2O OA2 1.657(16) 1_545 ?
T2O Na 3.117(16) 1_545 ?
T2O Na 3.511(13) 3_665 ?
T2O Na 3.978(14) 3_666 ?
T2M OA2 1.612(15) . ?
T2M OCO 1.623(14) 2 ?
T2M OBM 1.628(9) . ?
T2M ODO 1.629(10) 3_666 ?
T2M Na 3.574(14) 3_676 ?
OA1 T1M 1.624(13) 3_566 ?
OA1 T1O 1.643(11) 1_556 ?
OA1 Na 2.41(2) 1_546 ?
OA1 Na 2.44(3) 3_566 ?
OA2 T2O 1.657(16) 1_565 ?
OBO T1O 1.658(17) 1_655 ?
OBO Na 2.26(2) 3_665 ?
OBM T1M 1.608(8) 1_655 ?
OBM Na 3.18(3) 3_675 ?
OCO T2M 1.623(14) 2_445 ?
OCO Na 3.27(3) 2_445 ?
OCM T2O 1.611(12) 2_455 ?
OCM Na 2.84(3) 2_445 ?
ODO T2M 1.629(10) 3_666 ?
ODO Na 2.32(2) 1_545 ?
ODM T2O 1.601(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 97.3(6) . 3_665 ?
OA2 Na ODO 105.0(7) . 1_565 ?
OBO Na ODO 157.4(4) 3_665 1_565 ?
OA2 Na OA1 146.1(14) . 1_564 ?
OBO Na OA1 93.5(6) 3_665 1_564 ?
ODO Na OA1 66.0(6) 1_565 1_564 ?
OA2 Na OA1 128.3(12) . 3_566 ?
OBO Na OA1 66.0(7) 3_665 3_566 ?
ODO Na OA1 101.5(7) 1_565 3_566 ?
OA1 Na OA1 85.3(9) 1_564 3_566 ?
OA2 Na OCM 60.8(7) . 2 ?
OBO Na OCM 111.1(7) 3_665 2 ?
ODO Na OCM 77.9(10) 1_565 2 ?
OA1 Na OCM 85.3(10) 1_564 2 ?
OA1 Na OCM 170.0(7) 3_566 2 ?
OA2 Na T1O 135.0(10) . 1_565 ?
OBO Na T1O 124.4(4) 3_665 1_565 ?
ODO Na T1O 33.5(3) 1_565 1_565 ?
OA1 Na T1O 33.7(3) 1_564 1_565 ?
OA1 Na T1O 87.7(5) 3_566 1_565 ?
OCM Na T1O 86.5(8) 2 1_565 ?
OA2 Na ODM 94.6(6) . . ?
OBO Na ODM 111.8(13) 3_665 . ?
ODO Na ODM 70.2(8) 1_565 . ?
OA1 Na ODM 111.0(5) 1_564 . ?
OA1 Na ODM 54.8(6) 3_566 . ?
OCM Na ODM 132.7(6) 2 . ?
T1O Na ODM 85.5(4) 1_565 . ?
OA2 Na T1O 118.2(9) . 3_565 ?
OBO Na T1O 33.0(5) 3_665 3_565 ?
ODO Na T1O 131.1(6) 1_565 3_565 ?
OA1 Na T1O 87.3(6) 1_564 3_565 ?
OA1 Na T1O 33.1(3) 3_566 3_565 ?
OCM Na T1O 142.6(5) 2 3_565 ?
T1O Na T1O 106.6(3) 1_565 3_565 ?
ODM Na T1O 84.0(8) . 3_565 ?
OA2 Na T2O 30.0(5) . 1_565 ?
OBO Na T2O 108.1(4) 3_665 1_565 ?
ODO Na T2O 90.2(7) 1_565 1_565 ?
OA1 Na T2O 116.2(11) 1_564 1_565 ?
OA1 Na T2O 158.3(9) 3_566 1_565 ?
OCM Na T2O 30.9(3) 2 1_565 ?
T1O Na T2O 111.3(8) 1_565 1_565 ?
ODM Na T2O 114.4(3) . 1_565 ?
T1O Na T2O 138.6(4) 3_565 1_565 ?
OA2 Na OBM 102.5(7) . 3_675 ?
OBO Na OBM 66.9(8) 3_665 3_675 ?
ODO Na OBM 104.3(11) 1_565 3_675 ?
OA1 Na OBM 53.2(5) 1_564 3_675 ?
OA1 Na OBM 112.8(5) 3_566 3_675 ?
OCM Na OBM 58.3(6) 2 3_675 ?
T1O Na OBM 82.0(6) 1_565 3_675 ?
ODM Na OBM 162.9(3) . 3_675 ?
T1O Na OBM 88.4(6) 3_565 3_675 ?
T2O Na OBM 81.3(6) 1_565 3_675 ?
OA2 Na OCO 52.0(6) . 2 ?
OBO Na OCO 77.5(8) 3_665 2 ?
ODO Na OCO 119.2(6) 1_565 2 ?
OA1 Na OCO 161.6(11) 1_564 2 ?
OA1 Na OCO 76.3(8) 3_566 2 ?
OCM Na OCO 112.8(3) 2 2 ?
T1O Na OCO 144.7(5) 1_565 2 ?
ODM Na OCO 59.5(6) . 2 ?
T1O Na OCO 76.3(6) 3_565 2 ?
T2O Na OCO 82.0(3) 1_565 2 ?
OBM Na OCO 133.1(5) 3_675 2 ?
OA2 Na T2M 23.7(5) . . ?
OBO Na T2M 89.4(6) 3_665 . ?
ODO Na T2M 112.4(4) 1_565 . ?
OA1 Na T2M 169.8(11) 1_564 . ?
OA1 Na T2M 104.8(9) 3_566 . ?
OCM Na T2M 84.5(3) 2 . ?
T1O Na T2M 145.9(4) 1_565 . ?
ODM Na T2M 76.9(5) . . ?
T1O Na T2M 100.3(7) 3_565 . ?
T2O Na T2M 53.6(3) 1_565 . ?
OBM Na T2M 119.7(3) 3_675 . ?
OCO Na T2M 28.5(3) 2 . ?
OA2 Na T1M 114.2(9) . . ?
OBO Na T1M 88.1(9) 3_665 . ?
ODO Na T1M 85.8(7) 1_565 . ?
OA1 Na T1M 98.1(6) 1_564 . ?
OA1 Na T1M 26.3(3) 3_566 . ?
OCM Na T1M 160.3(5) 2 . ?
T1O Na T1M 85.8(3) 1_565 . ?
ODM Na T1M 28.5(4) . . ?
T1O Na T1M 57.0(4) 3_565 . ?
T2O Na T1M 140.2(5) 1_565 . ?
OBM Na T1M 138.0(5) 3_675 . ?
OCO Na T1M 66.0(5) 2 . ?
T2M Na T1M 91.8(6) . . ?
OA2 Na T1M 128.3(9) . 3_575 ?
OBO Na T1M 77.6(6) 3_665 3_575 ?
ODO Na T1M 85.9(7) 1_565 3_575 ?
OA1 Na T1M 25.6(3) 1_564 3_575 ?
OA1 Na T1M 96.9(4) 3_566 3_575 ?
OCM Na T1M 73.1(6) 2 3_575 ?
T1O Na T1M 57.1(3) 1_565 3_575 ?
ODM Na T1M 135.6(3) . 3_575 ?
T1O Na T1M 84.9(3) 3_565 3_575 ?
T2O Na T1M 102.2(7) 1_565 3_575 ?
OBM Na T1M 27.9(2) 3_675 3_575 ?
OCO Na T1M 154.7(5) 2 3_575 ?
T2M Na T1M 147.6(4) . 3_575 ?
T1M Na T1M 117.0(2) . 3_575 ?
OA2 Na T2O 78.1(4) . 3_665 ?
OBO Na T2O 21.5(3) 3_665 3_665 ?
ODO Na T2O 166.9(11) 1_565 3_665 ?
OA1 Na T2O 104.2(4) 1_564 3_665 ?
OA1 Na T2O 85.7(6) 3_566 3_665 ?
OCM Na T2O 93.1(4) 2 3_665 ?
T1O Na T2O 137.8(4) 1_565 3_665 ?
ODM Na T2O 122.6(10) . 3_665 ?
T1O Na T2O 53.5(3) 3_565 3_665 ?
T2O Na T2O 86.6(3) 1_565 3_665 ?
OBM Na T2O 62.7(5) 3_675 3_665 ?
OCO Na T2O 72.9(4) 2 3_665 ?
T2M Na T2O 75.6(3) . 3_665 ?
T1M Na T2O 104.7(7) . 3_665 ?
T1M Na T2O 82.4(3) 3_575 3_665 ?
OA2 Na Na 170.1(16) . 3_575 ?
OBO Na Na 76.2(5) 3_665 3_575 ?
ODO Na Na 82.0(5) 1_565 3_575 ?
OA1 Na Na 43.0(6) 1_564 3_575 ?
OA1 Na Na 42.3(6) 3_566 3_575 ?
OCM Na Na 128.3(11) 2 3_575 ?
T1O Na Na 53.9(4) 1_565 3_575 ?
ODM Na Na 81.2(6) . 3_575 ?
T1O Na Na 52.7(5) 3_565 3_575 ?
T2O Na Na 159.2(12) 1_565 3_575 ?
OBM Na Na 82.0(5) 3_675 3_575 ?
OCO Na Na 118.6(12) 2 3_575 ?
T2M Na Na 147.0(13) . 3_575 ?
T1M Na Na 58.7(6) . 3_575 ?
T1M Na Na 58.2(5) 3_575 3_575 ?
T2O Na Na 96.6(5) 3_665 3_575 ?
OA2 Na T2M 86.3(5) . 3_676 ?
OBO Na T2M 173.3(10) 3_665 3_676 ?
ODO Na T2M 20.7(3) 1_565 3_676 ?
OA1 Na T2M 86.5(6) 1_564 3_676 ?
OA1 Na T2M 107.3(5) 3_566 3_676 ?
OCM Na T2M 75.6(5) 2 3_676 ?
T1O Na T2M 54.2(3) 1_565 3_676 ?
ODM Na T2M 62.1(5) . 3_676 ?
T1O Na T2M 140.4(5) 3_565 3_676 ?
T2O Na T2M 77.8(4) 1_565 3_676 ?
OBM Na T2M 117.9(9) 3_675 3_676 ?
OCO Na T2M 100.6(4) 2 3_676 ?
T2M Na T2M 91.7(2) . 3_676 ?
T1M Na T2M 85.2(3) . 3_676 ?
T1M Na T2M 104.7(6) 3_575 3_676 ?
T2O Na T2M 163.9(3) 3_665 3_676 ?
Na Na T2M 99.4(4) 3_575 3_676 ?
OA2 Na T2O 81.7(4) . 3_666 ?
OBO Na T2O 129.9(11) 3_665 3_666 ?
ODO Na T2O 58.4(6) 1_565 3_666 ?
OA1 Na T2O 114.9(3) 1_564 3_666 ?
OA1 Na T2O 75.7(5) 3_566 3_666 ?
OCM Na T2O 111.6(4) 2 3_666 ?
T1O Na T2O 83.2(3) 1_565 3_666 ?
ODM Na T2O 21.0(3) . 3_666 ?
T1O Na T2O 104.7(7) 3_565 3_666 ?
T2O Na T2O 95.6(2) 1_565 3_666 ?
OBM Na T2O 162.5(9) 3_675 3_666 ?
OCO Na T2O 62.6(3) 2 3_666 ?
T2M Na T2O 69.9(3) . 3_666 ?
T1M Na T2O 49.4(3) . 3_666 ?
T1M Na T2O 140.1(3) 3_575 3_666 ?
T2O Na T2O 134.6(7) 3_665 3_666 ?
Na Na T2O 96.6(5) 3_575 3_666 ?
T2M Na T2O 44.9(3) 3_676 3_666 ?
OA2 Na Na 47.1(3) . 3_676 ?
OBO Na Na 137.0(9) 3_665 3_676 ?
ODO Na Na 64.4(4) 1_565 3_676 ?
OA1 Na Na 129.4(9) 1_564 3_676 ?
OA1 Na Na 113.5(8) 3_566 3_676 ?
OCM Na Na 75.5(5) 2 3_676 ?
T1O Na Na 97.9(5) 1_565 3_676 ?
ODM Na Na 59.7(4) . 3_676 ?
T1O Na Na 134.2(10) 3_565 3_676 ?
T2O Na Na 55.4(3) 1_565 3_676 ?
OBM Na Na 133.7(10) 3_675 3_676 ?
OCO Na Na 61.9(4) 2 3_676 ?
T2M Na Na 48.0(2) . 3_676 ?
T1M Na Na 87.7(5) . 3_676 ?
T1M Na Na 140.5(10) 3_575 3_676 ?
T2O Na Na 122.9(3) 3_665 3_676 ?
Na Na Na 134.5(5) 3_575 3_676 ?
T2M Na Na 43.7(2) 3_676 3_676 ?
T2O Na Na 40.2(3) 3_666 3_676 ?
OA2 Na Na 44.9(3) . 3_675 ?
OBO Na Na 61.6(4) 3_665 3_675 ?
ODO Na Na 135.3(11) 1_565 3_675 ?
OA1 Na Na 117.6(8) 1_564 3_675 ?
OA1 Na Na 123.1(9) 3_566 3_675 ?
OCM Na Na 59.1(5) 2 3_675 ?
T1O Na Na 140.6(10) 1_565 3_675 ?
ODM Na Na 131.1(8) . 3_675 ?
T1O Na Na 93.0(5) 3_565 3_675 ?
T2O Na Na 46.5(3) 1_565 3_675 ?
OBM Na Na 64.4(4) 3_675 3_675 ?
OCO Na Na 72.4(4) 2 3_675 ?
T2M Na Na 55.7(2) . 3_675 ?
T1M Na Na 132.8(9) . 3_675 ?
T1M Na Na 92.3(5) 3_575 3_675 ?
T2O Na Na 40.1(2) 3_665 3_675 ?
Na Na Na 133.4(5) 3_575 3_675 ?
T2M Na Na 124.2(6) 3_676 3_675 ?
T2O Na Na 125.0(3) 3_666 3_675 ?
Na Na Na 91.6(2) 3_676 3_675 ?
OCO T1O ODO 112.0(11) . . ?
OCO T1O OA1 116.8(10) . 1_554 ?
ODO T1O OA1 103.1(6) . 1_554 ?
OCO T1O OBO 111.1(8) . 1_455 ?
ODO T1O OBO 111.1(11) . 1_455 ?
OA1 T1O OBO 102.1(9) 1_554 1_455 ?
OCO T1O Na 144.3(7) . 1_545 ?
ODO T1O Na 51.1(7) . 1_545 ?
OA1 T1O Na 54.3(6) 1_554 1_545 ?
OBO T1O Na 104.6(9) 1_455 1_545 ?
OCO T1O Na 133.6(4) . 3_565 ?
ODO T1O Na 114.3(11) . 3_565 ?
OA1 T1O Na 54.3(8) 1_554 3_565 ?
OBO T1O Na 48.0(6) 1_455 3_565 ?
Na T1O Na 73.4(3) 1_545 3_565 ?
OBM T1M OA1 106.9(8) 1_455 3_566 ?
OBM T1M ODM 111.9(10) 1_455 . ?
OA1 T1M ODM 103.2(10) 3_566 . ?
OBM T1M OCM 110.1(13) 1_455 . ?
OA1 T1M OCM 111.8(10) 3_566 . ?
ODM T1M OCM 112.6(9) . . ?
OBM T1M Na 120.4(12) 1_455 . ?
OA1 T1M Na 41.7(8) 3_566 . ?
ODM T1M Na 61.5(7) . . ?
OCM T1M Na 127.5(5) . . ?
OBM T1M Na 67.8(8) 1_455 3_575 ?
OA1 T1M Na 39.8(5) 3_566 3_575 ?
ODM T1M Na 111.4(10) . 3_575 ?
OCM T1M Na 132.5(5) . 3_575 ?
Na T1M Na 63.0(2) . 3_575 ?
ODM T2O OCM 113.7(10) 3_666 2_545 ?
ODM T2O OBO 109.9(5) 3_666 . ?
OCM T2O OBO 113.8(7) 2_545 . ?
ODM T2O OA2 109.5(10) 3_666 1_545 ?
OCM T2O OA2 104.9(7) 2_545 1_545 ?
OBO T2O OA2 104.4(11) . 1_545 ?
ODM T2O Na 121.7(5) 3_666 1_545 ?
OCM T2O Na 65.0(8) 2_545 1_545 ?
OBO T2O Na 123.8(8) . 1_545 ?
OA2 T2O Na 40.2(5) 1_545 1_545 ?
ODM T2O Na 137.5(4) 3_666 3_665 ?
OCM T2O Na 102.1(4) 2_545 3_665 ?
OBO T2O Na 30.5(7) . 3_665 ?
OA2 T2O Na 81.1(6) 1_545 3_665 ?
Na T2O Na 93.4(3) 1_545 3_665 ?
ODM T2O Na 42.1(9) 3_666 3_666 ?
OCM T2O Na 117.4(4) 2_545 3_666 ?
OBO T2O Na 128.5(6) . 3_666 ?
OA2 T2O Na 68.2(5) 1_545 3_666 ?
Na T2O Na 84.4(2) 1_545 3_666 ?
Na T2O Na 134.6(7) 3_665 3_666 ?
OA2 T2M OCO 106.1(6) . 2 ?
OA2 T2M OBM 111.6(11) . . ?
OCO T2M OBM 109.8(12) 2 . ?
OA2 T2M ODO 107.9(11) . 3_666 ?
OCO T2M ODO 113.1(10) 2 3_666 ?
OBM T2M ODO 108.4(5) . 3_666 ?
OA2 T2M Na 32.2(6) . . ?
OCO T2M Na 74.1(6) 2 . ?
OBM T2M Na 126.9(5) . . ?
ODO T2M Na 118.5(7) 3_666 . ?
OA2 T2M Na 81.6(6) . 3_676 ?
OCO T2M Na 108.1(5) 2 3_676 ?
OBM T2M Na 133.8(7) . 3_676 ?
ODO T2M Na 30.2(7) 3_666 3_676 ?
Na T2M Na 88.3(2) . 3_676 ?
T1M OA1 T1O 140.8(18) 3_566 1_556 ?
T1M OA1 Na 114.6(5) 3_566 1_546 ?
T1O OA1 Na 92.0(5) 1_556 1_546 ?
T1M OA1 Na 112.0(8) 3_566 3_566 ?
T1O OA1 Na 92.6(7) 1_556 3_566 ?
Na OA1 Na 94.7(9) 1_546 3_566 ?
T2M OA2 T2O 125.7(7) . 1_565 ?
T2M OA2 Na 124.2(11) . . ?
T2O OA2 Na 109.8(9) 1_565 . ?
T2O OBO T1O 129.1(14) . 1_655 ?
T2O OBO Na 128.1(9) . 3_665 ?
T1O OBO Na 99.0(7) 1_655 3_665 ?
T1M OBM T2M 158.3(8) 1_655 . ?
T1M OBM Na 84.3(7) 1_655 3_675 ?
T2M OBM Na 109.8(10) . 3_675 ?
T2M OCO T1O 122.4(6) 2_445 . ?
T2M OCO Na 77.4(6) 2_445 2_445 ?
T1O OCO Na 149.2(5) . 2_445 ?
T2O OCM T1M 135.4(9) 2_455 . ?
T2O OCM Na 84.1(8) 2_455 2_445 ?
T1M OCM Na 134.5(6) . 2_445 ?
T2M ODO T1O 135.5(11) 3_666 . ?
T2M ODO Na 129.0(9) 3_666 1_545 ?
T1O ODO Na 95.4(7) . 1_545 ?
T2O ODM T1M 152.1(11) 3_666 . ?
T2O ODM Na 116.9(12) 3_666 . ?
T1M ODM Na 90.0(6) . . ?
 
_diffrn_measured_fraction_theta_max    0.250
_diffrn_reflns_theta_full              28.93
_diffrn_measured_fraction_theta_full   0.250
_refine_diff_density_max    0.440
_refine_diff_density_min   -0.440
_refine_diff_density_rms    0.111
