 
data_cancr_x1_p26d
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C1.76 H0 Al6 Ca0.87 Na7.05 O31.28 Si6'
_chemical_formula_weight          1046.70
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Si'  'Si'   0.0817   0.0704
 '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'
 'O'  'O'   0.0106   0.0060
 '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'
 'Ca'  'Ca'   0.2262   0.3064
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 '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, -y, z+1/2'
 '-y, x-y, z'
 'y, -x+y, z+1/2'
 '-x+y, -x, z'
 'x-y, x, z+1/2'
 
_cell_length_a                    12.580(9)
_cell_length_b                    12.580(9)
_cell_length_c                    5.058(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 120.00
_cell_volume                      692.9(6)
_cell_formula_units_Z             1
_cell_measurement_temperature     296(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     2.509
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              517
_exptl_absorpt_coefficient_mu     0.884
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       296(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             1858
_diffrn_reflns_av_R_equivalents   0.0958
_diffrn_reflns_av_sigmaI/netI     0.0723
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        8
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -6
_diffrn_reflns_limit_l_max        6
_diffrn_reflns_theta_min          3.24
_diffrn_reflns_theta_max          32.01
_reflns_number_total              789
_reflns_number_gt                 374
_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^)+(0.0100P)^2^+0.0000P] 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_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.2(6)
_refine_ls_number_reflns          789
_refine_ls_number_parameters      45
_refine_ls_number_restraints      3
_refine_ls_R_factor_all           0.1844
_refine_ls_R_factor_gt            0.0888
_refine_ls_wR_factor_ref          0.1025
_refine_ls_wR_factor_gt           0.0866
_refine_ls_goodness_of_fit_ref    1.036
_refine_ls_restrained_S_all       1.038
_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
Si Si 0.0828(3) 0.4112(3) 0.7347(7) 0.0095(7) Uiso 1 1 d . . .
Al Al 0.3373(3) 0.4126(3) 0.7348(9) 0.0111(8) Uiso 1 1 d . . .
O1 O 0.2009(7) 0.4022(7) 0.6389(12) 0.0149(19) Uiso 1 1 d . . .
O2 O 0.1175(6) 0.5542(6) 0.7043(14) 0.019(2) Uiso 1 1 d . . .
O3 O 0.0491(7) 0.3632(7) 0.0335(16) 0.014(2) Uiso 1 1 d . . .
O4 O 0.3212(7) 0.3540(7) 0.0484(15) 0.010(2) Uiso 1 1 d . . .
Na1 Na 0.6667 0.3333 0.1122(14) 0.041(3) Uiso 0.96 3 d SP . .
Na2 Na 0.8754(4) 0.7517(4) 0.7779(6) 0.0324(12) Uiso 0.854 1 d P . .
Ca2 Ca 0.8754(4) 0.7517(4) 0.7779(6) 0.0324(12) Uiso 0.146 1 d P . .
C1 C 0.0000 0.0000 0.904(15) 0.039(12) Uiso 0.421 3 d SPD . .
OC1 O 0.061(2) 0.1190(8) 0.883(6) 0.048(5) Uiso 0.421 1 d PD . .
C2 C 0.0000 0.0000 0.661(12) 0.039(12) Uiso 0.459 3 d SPD . .
OC2 O 0.0622(18) 0.1193(5) 0.672(4) 0.048(5) Uiso 0.459 1 d PD . .
OW O 0.306(4) 0.613(2) 0.181(4) 0.054(9) Uiso 0.33 1 d P . .
 
_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
Si O3 1.604(8) 1_556 ?
Si O1 1.620(8) . ?
Si O4 1.624(9) 6 ?
Si O2 1.631(8) . ?
Si Ca2 3.229(6) 5_565 ?
Si Na2 3.229(6) 5_565 ?
Si Na1 3.242(4) 2_665 ?
Si Na2 3.300(6) 2_664 ?
Si Ca2 3.300(6) 2_664 ?
Si Ca2 3.619(5) 2_665 ?
Al O2 1.701(8) 3_665 ?
Al O4 1.718(8) 1_556 ?
Al O1 1.723(8) . ?
Al O3 1.755(9) 4 ?
Al Ca2 3.229(6) 3_655 ?
Al Na2 3.229(6) 3_655 ?
Al Na1 3.280(4) 2_665 ?
Al Na2 3.352(6) 2_664 ?
Al Ca2 3.352(6) 2_664 ?
Al Ca2 3.667(6) 2_665 ?
O1 Ca2 2.479(8) 2_664 ?
O1 Na2 2.479(8) 2_664 ?
O1 Na1 2.883(8) 2_665 ?
O2 Al 1.701(8) 5_565 ?
O2 Na1 2.397(6) 2_665 ?
O3 Si 1.604(8) 1_554 ?
O3 Al 1.755(9) 6_554 ?
O3 Ca2 2.426(9) 2_664 ?
O3 Na2 2.426(9) 2_664 ?
O3 Ca2 2.980(9) 5_564 ?
O3 Na2 2.980(9) 5_564 ?
O4 Si 1.624(9) 4_554 ?
O4 Al 1.718(8) 1_554 ?
O4 Ca2 2.437(8) 2_664 ?
O4 Na2 2.437(8) 2_664 ?
O4 Ca2 2.905(9) 3_654 ?
O4 Na2 2.905(9) 3_654 ?
Na1 OW 2.26(2) 6_654 ?
Na1 OW 2.26(2) 4_554 ?
Na1 OW 2.26(2) 2_664 ?
Na1 O2 2.397(6) 2_664 ?
Na1 O2 2.397(6) 6_654 ?
Na1 O2 2.397(6) 4_554 ?
Na1 O1 2.883(8) 6_654 ?
Na1 O1 2.883(8) 2_664 ?
Na1 O1 2.883(8) 4_554 ?
Na1 OW 2.94(2) 6_655 ?
Na1 OW 2.94(2) 2_665 ?
Na1 OW 2.94(2) 4 ?
Na1 Si 3.242(4) 6_654 ?
Na1 Si 3.242(4) 2_664 ?
Na1 Si 3.242(4) 4_554 ?
Na1 Al 3.280(4) 6_654 ?
Na1 Al 3.280(4) 4_554 ?
Na1 Al 3.280(4) 2_664 ?
Na2 OC2 2.37(2) 5_665 ?
Na2 OC1 2.38(3) 5_665 ?
Na2 OC1 2.42(3) 3_665 ?
Na2 O3 2.426(9) 2_665 ?
Na2 OC2 2.439(19) 2_665 ?
Na2 O4 2.437(8) 2_665 ?
Na2 OC2 2.43(2) 3_665 ?
Na2 OC1 2.44(3) 2_664 ?
Na2 O1 2.479(8) 2_665 ?
Na2 C2 2.768(13) 1_665 ?
Na2 C1 2.779(18) 1_665 ?
Na2 O4 2.905(9) 5_666 ?
Na2 O3 2.980(9) 3_666 ?
Na2 Al 3.229(6) 5_665 ?
Na2 Si 3.229(6) 3_665 ?
Na2 Si 3.300(6) 2_665 ?
Na2 Al 3.352(6) 2_665 ?
Na2 Na2 3.703(4) 6_655 ?
Na2 Ca2 3.703(4) 6_655 ?
Na2 Na2 3.703(4) 4_565 ?
C1 C2 1.23(8) . ?
C1 OC1 1.300(5) 3 ?
C1 OC1 1.300(5) . ?
C1 OC1 1.300(5) 5 ?
C1 C2 1.30(8) 2 ?
C1 OC2 1.75(6) 3 ?
C1 OC2 1.75(6) . ?
C1 OC2 1.75(6) 5 ?
C1 OC2 1.88(6) 4 ?
C1 OC2 1.88(6) 6 ?
C1 OC2 1.88(6) 2 ?
C1 Ca2 2.779(18) 1_445 ?
C1 Na2 2.779(18) 1_445 ?
C1 Na2 2.779(18) 3_655 ?
C1 Ca2 2.779(18) 3_655 ?
C1 Na2 2.779(18) 5_565 ?
C1 Ca2 2.779(18) 5_565 ?
OC1 OC2 1.07(3) . ?
OC1 C2 1.71(5) . ?
OC1 Ca2 2.38(3) 3_655 ?
OC1 Na2 2.38(3) 3_655 ?
OC1 Ca2 2.42(3) 5_565 ?
OC1 Na2 2.42(3) 5_565 ?
OC1 Ca2 2.44(3) 2_665 ?
OC1 Na2 2.44(3) 2_665 ?
C2 OC2 1.301(5) 3 ?
C2 OC2 1.301(5) . ?
C2 OC2 1.301(5) 5 ?
C2 C1 1.30(8) 2_554 ?
C2 OC1 1.71(5) 5 ?
C2 OC1 1.71(5) 3 ?
C2 Ca2 2.768(13) 3_655 ?
C2 Na2 2.768(13) 3_655 ?
C2 Na2 2.768(13) 1_445 ?
C2 Ca2 2.768(13) 1_445 ?
C2 Ca2 2.768(13) 5_565 ?
C2 Na2 2.768(13) 5_565 ?
OC2 C1 1.88(6) 2_554 ?
OC2 Ca2 2.37(2) 3_655 ?
OC2 Na2 2.37(2) 3_655 ?
OC2 Na2 2.439(19) 2_664 ?
OC2 Ca2 2.439(19) 2_664 ?
OC2 Na2 2.43(2) 5_565 ?
OC2 Ca2 2.43(2) 5_565 ?
OW OW 1.01(4) 3_665 ?
OW OW 1.01(4) 5_565 ?
OW Na1 2.26(2) 2_665 ?
OW Na1 2.94(2) 2_664 ?
 
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
O3 Si O1 109.5(4) 1_556 . ?
O3 Si O4 107.9(5) 1_556 6 ?
O1 Si O4 108.1(4) . 6 ?
O3 Si O2 112.3(5) 1_556 . ?
O1 Si O2 107.4(4) . . ?
O4 Si O2 111.5(4) 6 . ?
O3 Si Ca2 66.5(3) 1_556 5_565 ?
O1 Si Ca2 101.3(3) . 5_565 ?
O4 Si Ca2 47.2(3) 6 5_565 ?
O2 Si Ca2 149.3(3) . 5_565 ?
O3 Si Na2 66.5(3) 1_556 5_565 ?
O1 Si Na2 101.3(3) . 5_565 ?
O4 Si Na2 47.2(3) 6 5_565 ?
O2 Si Na2 149.3(3) . 5_565 ?
Ca2 Si Na2 0.00(17) 5_565 5_565 ?
O3 Si Na1 119.8(3) 1_556 2_665 ?
O1 Si Na1 62.7(3) . 2_665 ?
O4 Si Na1 131.9(4) 6 2_665 ?
O2 Si Na1 45.4(2) . 2_665 ?
Ca2 Si Na1 163.72(14) 5_565 2_665 ?
Na2 Si Na1 163.72(14) 5_565 2_665 ?
O3 Si Na2 121.3(3) 1_556 2_664 ?
O1 Si Na2 46.4(3) . 2_664 ?
O4 Si Na2 61.7(3) 6 2_664 ?
O2 Si Na2 125.5(3) . 2_664 ?
Ca2 Si Na2 69.08(14) 5_565 2_664 ?
Na2 Si Na2 69.08(14) 5_565 2_664 ?
Na1 Si Na2 95.96(15) 2_665 2_664 ?
O3 Si Ca2 121.3(3) 1_556 2_664 ?
O1 Si Ca2 46.4(3) . 2_664 ?
O4 Si Ca2 61.7(3) 6 2_664 ?
O2 Si Ca2 125.5(3) . 2_664 ?
Ca2 Si Ca2 69.08(14) 5_565 2_664 ?
Na2 Si Ca2 69.08(14) 5_565 2_664 ?
Na1 Si Ca2 95.96(15) 2_665 2_664 ?
Na2 Si Ca2 0.00(15) 2_664 2_664 ?
O3 Si Ca2 32.6(3) 1_556 2_665 ?
O1 Si Ca2 77.9(3) . 2_665 ?
O4 Si Ca2 112.2(4) 6 2_665 ?
O2 Si Ca2 131.4(3) . 2_665 ?
Ca2 Si Ca2 65.16(12) 5_565 2_665 ?
Na2 Si Ca2 65.16(12) 5_565 2_665 ?
Na1 Si Ca2 111.21(15) 2_665 2_665 ?
Na2 Si Ca2 93.83(14) 2_664 2_665 ?
Ca2 Si Ca2 93.83(14) 2_664 2_665 ?
O2 Al O4 114.8(4) 3_665 1_556 ?
O2 Al O1 105.8(4) 3_665 . ?
O4 Al O1 109.1(4) 1_556 . ?
O2 Al O3 113.9(4) 3_665 4 ?
O4 Al O3 104.9(4) 1_556 4 ?
O1 Al O3 108.2(4) . 4 ?
O2 Al Ca2 153.3(3) 3_665 3_655 ?
O4 Al Ca2 63.6(3) 1_556 3_655 ?
O1 Al Ca2 99.3(3) . 3_655 ?
O3 Al Ca2 47.7(3) 4 3_655 ?
O2 Al Na2 153.3(3) 3_665 3_655 ?
O4 Al Na2 63.6(3) 1_556 3_655 ?
O1 Al Na2 99.3(3) . 3_655 ?
O3 Al Na2 47.7(3) 4 3_655 ?
Ca2 Al Na2 0.0 3_655 3_655 ?
O2 Al Na1 44.9(2) 3_665 2_665 ?
O4 Al Na1 122.4(3) 1_556 2_665 ?
O1 Al Na1 61.4(3) . 2_665 ?
O3 Al Na1 132.6(4) 4 2_665 ?
Ca2 Al Na1 160.58(14) 3_655 2_665 ?
Na2 Al Na1 160.58(14) 3_655 2_665 ?
O2 Al Na2 124.9(3) 3_665 2_664 ?
O4 Al Na2 119.0(3) 1_556 2_664 ?
O1 Al Na2 45.7(3) . 2_664 ?
O3 Al Na2 62.5(3) 4 2_664 ?
Ca2 Al Na2 68.44(14) 3_655 2_664 ?
Na2 Al Na2 68.44(14) 3_655 2_664 ?
Na1 Al Na2 94.24(15) 2_665 2_664 ?
O2 Al Ca2 124.9(3) 3_665 2_664 ?
O4 Al Ca2 119.0(3) 1_556 2_664 ?
O1 Al Ca2 45.7(3) . 2_664 ?
O3 Al Ca2 62.5(3) 4 2_664 ?
Ca2 Al Ca2 68.44(14) 3_655 2_664 ?
Na2 Al Ca2 68.44(14) 3_655 2_664 ?
Na1 Al Ca2 94.24(15) 2_665 2_664 ?
Na2 Al Ca2 0.0(3) 2_664 2_664 ?
O2 Al Ca2 130.4(3) 3_665 2_665 ?
O4 Al Ca2 33.9(3) 1_556 2_665 ?
O1 Al Ca2 75.5(3) . 2_665 ?
O3 Al Ca2 112.2(3) 4 2_665 ?
Ca2 Al Ca2 64.59(13) 3_655 2_665 ?
Na2 Al Ca2 64.59(13) 3_655 2_665 ?
Na1 Al Ca2 109.17(16) 2_665 2_665 ?
Na2 Al Ca2 92.10(14) 2_664 2_665 ?
Ca2 Al Ca2 92.10(14) 2_664 2_665 ?
Si O1 Al 145.4(4) . . ?
Si O1 Ca2 105.3(4) . 2_664 ?
Al O1 Ca2 104.4(4) . 2_664 ?
Si O1 Na2 105.3(4) . 2_664 ?
Al O1 Na2 104.4(4) . 2_664 ?
Ca2 O1 Na2 0.00(19) 2_664 2_664 ?
Si O1 Na1 87.4(3) . 2_665 ?
Al O1 Na1 87.0(3) . 2_665 ?
Ca2 O1 Na1 129.9(3) 2_664 2_665 ?
Na2 O1 Na1 129.9(3) 2_664 2_665 ?
Si O2 Al 148.9(4) . 5_565 ?
Si O2 Na1 105.6(4) . 2_665 ?
Al O2 Na1 105.1(3) 5_565 2_665 ?
Si O3 Al 131.3(6) 1_554 6_554 ?
Si O3 Ca2 126.6(5) 1_554 2_664 ?
Al O3 Ca2 99.9(4) 6_554 2_664 ?
Si O3 Na2 126.6(5) 1_554 2_664 ?
Al O3 Na2 99.9(4) 6_554 2_664 ?
Ca2 O3 Na2 0.00(18) 2_664 2_664 ?
Si O3 Ca2 83.9(3) 1_554 5_564 ?
Al O3 Ca2 86.1(3) 6_554 5_564 ?
Ca2 O3 Ca2 85.8(3) 2_664 5_564 ?
Na2 O3 Ca2 85.8(3) 2_664 5_564 ?
Si O3 Na2 83.9(3) 1_554 5_564 ?
Al O3 Na2 86.1(3) 6_554 5_564 ?
Ca2 O3 Na2 85.8(3) 2_664 5_564 ?
Na2 O3 Na2 85.8(3) 2_664 5_564 ?
Ca2 O3 Na2 0.0(3) 5_564 5_564 ?
Si O4 Al 132.5(5) 4_554 1_554 ?
Si O4 Ca2 103.5(4) 4_554 2_664 ?
Al O4 Ca2 122.9(4) 1_554 2_664 ?
Si O4 Na2 103.5(4) 4_554 2_664 ?
Al O4 Na2 122.9(4) 1_554 2_664 ?
Ca2 O4 Na2 0.0(3) 2_664 2_664 ?
Si O4 Ca2 88.9(3) 4_554 3_654 ?
Al O4 Ca2 84.5(3) 1_554 3_654 ?
Ca2 O4 Ca2 87.3(3) 2_664 3_654 ?
Na2 O4 Ca2 87.3(3) 2_664 3_654 ?
Si O4 Na2 88.9(3) 4_554 3_654 ?
Al O4 Na2 84.5(3) 1_554 3_654 ?
Ca2 O4 Na2 87.3(3) 2_664 3_654 ?
Na2 O4 Na2 87.3(3) 2_664 3_654 ?
Ca2 O4 Na2 0.00(19) 3_654 3_654 ?
OW Na1 OW 25.8(10) 6_654 4_554 ?
OW Na1 OW 25.8(10) 6_654 2_664 ?
OW Na1 OW 25.8(10) 4_554 2_664 ?
OW Na1 O2 93.9(11) 6_654 2_664 ?
OW Na1 O2 116.1(6) 4_554 2_664 ?
OW Na1 O2 93.1(11) 2_664 2_664 ?
OW Na1 O2 93.1(11) 6_654 6_654 ?
OW Na1 O2 93.9(11) 4_554 6_654 ?
OW Na1 O2 116.1(6) 2_664 6_654 ?
O2 Na1 O2 116.32(14) 2_664 6_654 ?
OW Na1 O2 116.1(6) 6_654 4_554 ?
OW Na1 O2 93.1(11) 4_554 4_554 ?
OW Na1 O2 93.9(11) 2_664 4_554 ?
O2 Na1 O2 116.32(14) 2_664 4_554 ?
O2 Na1 O2 116.32(14) 6_654 4_554 ?
OW Na1 O1 77.8(6) 6_654 6_654 ?
OW Na1 O1 100.1(11) 4_554 6_654 ?
OW Na1 O1 99.9(11) 2_664 6_654 ?
O2 Na1 O1 61.5(2) 2_664 6_654 ?
O2 Na1 O1 58.6(2) 6_654 6_654 ?
O2 Na1 O1 166.0(4) 4_554 6_654 ?
OW Na1 O1 100.1(11) 6_654 2_664 ?
OW Na1 O1 99.9(11) 4_554 2_664 ?
OW Na1 O1 77.8(6) 2_664 2_664 ?
O2 Na1 O1 58.6(2) 2_664 2_664 ?
O2 Na1 O1 166.0(4) 6_654 2_664 ?
O2 Na1 O1 61.5(2) 4_554 2_664 ?
O1 Na1 O1 119.78(3) 6_654 2_664 ?
OW Na1 O1 99.9(11) 6_654 4_554 ?
OW Na1 O1 77.8(6) 4_554 4_554 ?
OW Na1 O1 100.1(11) 2_664 4_554 ?
O2 Na1 O1 166.0(4) 2_664 4_554 ?
O2 Na1 O1 61.5(2) 6_654 4_554 ?
O2 Na1 O1 58.6(2) 4_554 4_554 ?
O1 Na1 O1 119.78(3) 6_654 4_554 ?
O1 Na1 O1 119.78(3) 2_664 4_554 ?
OW Na1 OW 153.7(9) 6_654 6_655 ?
OW Na1 OW 166.6(5) 4_554 6_655 ?
OW Na1 OW 166.6(5) 2_664 6_655 ?
O2 Na1 OW 73.6(9) 2_664 6_655 ?
O2 Na1 OW 73.0(8) 6_654 6_655 ?
O2 Na1 OW 90.2(5) 4_554 6_655 ?
O1 Na1 OW 75.9(5) 6_654 6_655 ?
O1 Na1 OW 93.1(8) 2_664 6_655 ?
O1 Na1 OW 93.0(9) 4_554 6_655 ?
OW Na1 OW 166.6(5) 6_654 2_665 ?
OW Na1 OW 166.6(5) 4_554 2_665 ?
OW Na1 OW 153.7(9) 2_664 2_665 ?
O2 Na1 OW 73.0(8) 2_664 2_665 ?
O2 Na1 OW 90.2(5) 6_654 2_665 ?
O2 Na1 OW 73.6(9) 4_554 2_665 ?
O1 Na1 OW 93.0(9) 6_654 2_665 ?
O1 Na1 OW 75.9(5) 2_664 2_665 ?
O1 Na1 OW 93.1(8) 4_554 2_665 ?
OW Na1 OW 19.7(7) 6_655 2_665 ?
OW Na1 OW 166.6(5) 6_654 4 ?
OW Na1 OW 153.7(9) 4_554 4 ?
OW Na1 OW 166.6(5) 2_664 4 ?
O2 Na1 OW 90.2(5) 2_664 4 ?
O2 Na1 OW 73.6(9) 6_654 4 ?
O2 Na1 OW 73.0(8) 4_554 4 ?
O1 Na1 OW 93.1(8) 6_654 4 ?
O1 Na1 OW 93.0(9) 2_664 4 ?
O1 Na1 OW 75.9(5) 4_554 4 ?
OW Na1 OW 19.7(7) 6_655 4 ?
OW Na1 OW 19.7(7) 2_665 4 ?
OW Na1 Si 87.9(8) 6_654 6_654 ?
OW Na1 Si 101.0(12) 4_554 6_654 ?
OW Na1 Si 113.6(8) 2_664 6_654 ?
O2 Na1 Si 88.30(19) 2_664 6_654 ?
O2 Na1 Si 28.98(18) 6_654 6_654 ?
O2 Na1 Si 142.5(2) 4_554 6_654 ?
O1 Na1 Si 29.95(17) 6_654 6_654 ?
O1 Na1 Si 146.3(2) 2_664 6_654 ?
O1 Na1 Si 90.47(17) 4_554 6_654 ?
OW Na1 Si 69.0(6) 6_655 6_654 ?
OW Na1 Si 88.8(6) 2_665 6_654 ?
OW Na1 Si 79.5(9) 4 6_654 ?
OW Na1 Si 101.0(12) 6_654 2_664 ?
OW Na1 Si 113.6(8) 4_554 2_664 ?
OW Na1 Si 87.9(8) 2_664 2_664 ?
O2 Na1 Si 28.98(18) 2_664 2_664 ?
O2 Na1 Si 142.5(2) 6_654 2_664 ?
O2 Na1 Si 88.30(19) 4_554 2_664 ?
O1 Na1 Si 90.47(17) 6_654 2_664 ?
O1 Na1 Si 29.95(17) 2_664 2_664 ?
O1 Na1 Si 146.3(2) 4_554 2_664 ?
OW Na1 Si 79.5(9) 6_655 2_664 ?
OW Na1 Si 69.0(6) 2_665 2_664 ?
OW Na1 Si 88.8(6) 4 2_664 ?
Si Na1 Si 116.43(9) 6_654 2_664 ?
OW Na1 Si 113.6(8) 6_654 4_554 ?
OW Na1 Si 87.9(8) 4_554 4_554 ?
OW Na1 Si 101.0(12) 2_664 4_554 ?
O2 Na1 Si 142.5(2) 2_664 4_554 ?
O2 Na1 Si 88.30(19) 6_654 4_554 ?
O2 Na1 Si 28.98(18) 4_554 4_554 ?
O1 Na1 Si 146.3(2) 6_654 4_554 ?
O1 Na1 Si 90.47(17) 2_664 4_554 ?
O1 Na1 Si 29.95(17) 4_554 4_554 ?
OW Na1 Si 88.8(6) 6_655 4_554 ?
OW Na1 Si 79.5(9) 2_665 4_554 ?
OW Na1 Si 69.0(6) 4 4_554 ?
Si Na1 Si 116.43(9) 6_654 4_554 ?
Si Na1 Si 116.43(9) 2_664 4_554 ?
OW Na1 Al 88.1(8) 6_654 6_654 ?
OW Na1 Al 113.8(8) 4_554 6_654 ?
OW Na1 Al 100.2(12) 2_664 6_654 ?
O2 Na1 Al 30.06(18) 2_664 6_654 ?
O2 Na1 Al 87.27(19) 6_654 6_654 ?
O2 Na1 Al 143.4(2) 4_554 6_654 ?
O1 Na1 Al 31.64(17) 6_654 6_654 ?
O1 Na1 Al 88.70(17) 2_664 6_654 ?
O1 Na1 Al 147.9(2) 4_554 6_654 ?
OW Na1 Al 69.4(6) 6_655 6_654 ?
OW Na1 Al 79.1(9) 2_665 6_654 ?
OW Na1 Al 89.1(6) 4 6_654 ?
Si Na1 Al 58.61(9) 6_654 6_654 ?
Si Na1 Al 58.98(8) 2_664 6_654 ?
Si Na1 Al 158.1(3) 4_554 6_654 ?
OW Na1 Al 100.2(12) 6_654 4_554 ?
OW Na1 Al 88.1(8) 4_554 4_554 ?
OW Na1 Al 113.8(8) 2_664 4_554 ?
O2 Na1 Al 143.4(2) 2_664 4_554 ?
O2 Na1 Al 30.06(18) 6_654 4_554 ?
O2 Na1 Al 87.27(19) 4_554 4_554 ?
O1 Na1 Al 88.70(17) 6_654 4_554 ?
O1 Na1 Al 147.9(2) 2_664 4_554 ?
O1 Na1 Al 31.64(16) 4_554 4_554 ?
OW Na1 Al 79.1(9) 6_655 4_554 ?
OW Na1 Al 89.1(6) 2_665 4_554 ?
OW Na1 Al 69.4(6) 4 4_554 ?
Si Na1 Al 58.98(8) 6_654 4_554 ?
Si Na1 Al 158.1(3) 2_664 4_554 ?
Si Na1 Al 58.61(9) 4_554 4_554 ?
Al Na1 Al 116.51(9) 6_654 4_554 ?
OW Na1 Al 113.8(8) 6_654 2_664 ?
OW Na1 Al 100.2(12) 4_554 2_664 ?
OW Na1 Al 88.1(8) 2_664 2_664 ?
O2 Na1 Al 87.27(19) 2_664 2_664 ?
O2 Na1 Al 143.4(2) 6_654 2_664 ?
O2 Na1 Al 30.06(18) 4_554 2_664 ?
O1 Na1 Al 147.9(2) 6_654 2_664 ?
O1 Na1 Al 31.64(17) 2_664 2_664 ?
O1 Na1 Al 88.70(17) 4_554 2_664 ?
OW Na1 Al 89.1(6) 6_655 2_664 ?
OW Na1 Al 69.4(6) 2_665 2_664 ?
OW Na1 Al 79.1(9) 4 2_664 ?
Si Na1 Al 158.1(3) 6_654 2_664 ?
Si Na1 Al 58.61(9) 2_664 2_664 ?
Si Na1 Al 58.98(8) 4_554 2_664 ?
Al Na1 Al 116.51(9) 6_654 2_664 ?
Al Na1 Al 116.51(9) 4_554 2_664 ?
OC2 Na2 OC1 25.9(7) 5_665 5_665 ?
OC2 Na2 OC1 62.4(4) 5_665 3_665 ?
OC1 Na2 OC1 55.7(4) 5_665 3_665 ?
OC2 Na2 O3 90.1(4) 5_665 2_665 ?
OC1 Na2 O3 103.4(4) 5_665 2_665 ?
OC1 Na2 O3 151.0(7) 3_665 2_665 ?
OC2 Na2 OC2 72.4(5) 5_665 2_665 ?
OC1 Na2 OC2 48.0(7) 5_665 2_665 ?
OC1 Na2 OC2 47.3(7) 3_665 2_665 ?
O3 Na2 OC2 136.1(6) 2_665 2_665 ?
OC2 Na2 O4 130.1(5) 5_665 2_665 ?
OC1 Na2 O4 149.0(6) 5_665 2_665 ?
OC1 Na2 O4 99.4(4) 3_665 2_665 ?
O3 Na2 O4 91.4(2) 2_665 2_665 ?
OC2 Na2 O4 130.8(5) 2_665 2_665 ?
OC2 Na2 OC2 55.9(3) 5_665 3_665 ?
OC1 Na2 OC2 62.3(4) 5_665 3_665 ?
OC1 Na2 OC2 25.4(6) 3_665 3_665 ?
O3 Na2 OC2 130.6(5) 2_665 3_665 ?
OC2 Na2 OC2 71.4(5) 2_665 3_665 ?
O4 Na2 OC2 87.3(4) 2_665 3_665 ?
OC2 Na2 OC1 47.7(6) 5_665 2_664 ?
OC1 Na2 OC1 72.1(7) 5_665 2_664 ?
OC1 Na2 OC1 71.5(7) 3_665 2_664 ?
O3 Na2 OC1 83.4(6) 2_665 2_664 ?
OC2 Na2 OC1 109.6(4) 2_665 2_664 ?
O4 Na2 OC1 83.0(6) 2_665 2_664 ?
OC2 Na2 OC1 47.4(6) 3_665 2_664 ?
OC2 Na2 O1 137.9(5) 5_665 2_665 ?
OC1 Na2 O1 114.4(8) 5_665 2_665 ?
OC1 Na2 O1 114.8(8) 3_665 2_665 ?
O3 Na2 O1 91.4(3) 2_665 2_665 ?
OC2 Na2 O1 77.7(4) 2_665 2_665 ?
O4 Na2 O1 91.9(3) 2_665 2_665 ?
OC2 Na2 O1 138.0(5) 3_665 2_665 ?
OC1 Na2 O1 172.6(5) 2_664 2_665 ?
OC2 Na2 C2 28.0(2) 5_665 1_665 ?
OC1 Na2 C2 37.9(10) 5_665 1_665 ?
OC1 Na2 C2 37.8(10) 3_665 1_665 ?
O3 Na2 C2 113.2(8) 2_665 1_665 ?
OC2 Na2 C2 67.1(13) 2_665 1_665 ?
O4 Na2 C2 111.2(7) 2_665 1_665 ?
OC2 Na2 C2 28.04(19) 3_665 1_665 ?
OC1 Na2 C2 42.5(12) 2_664 1_665 ?
O1 Na2 C2 144.8(12) 2_665 1_665 ?
OC2 Na2 C1 38.8(11) 5_665 1_665 ?
OC1 Na2 C1 27.8(3) 5_665 1_665 ?
OC1 Na2 C1 27.9(2) 3_665 1_665 ?
O3 Na2 C1 128.2(8) 2_665 1_665 ?
OC2 Na2 C1 41.5(16) 2_665 1_665 ?
O4 Na2 C1 124.8(7) 2_665 1_665 ?
OC2 Na2 C1 38.6(11) 3_665 1_665 ?
OC1 Na2 C1 68.1(16) 2_664 1_665 ?
O1 Na2 C1 119.2(15) 2_665 1_665 ?
C2 Na2 C1 25.6(16) 1_665 1_665 ?
OC2 Na2 O4 86.9(3) 5_665 5_666 ?
OC1 Na2 O4 74.7(5) 5_665 5_666 ?
OC1 Na2 O4 121.4(6) 3_665 5_666 ?
O3 Na2 O4 61.4(3) 2_665 5_666 ?
OC2 Na2 O4 77.4(5) 2_665 5_666 ?
O4 Na2 O4 135.9(3) 2_665 5_666 ?
OC2 Na2 O4 136.8(4) 3_665 5_666 ?
OC1 Na2 O4 123.2(7) 2_664 5_666 ?
O1 Na2 O4 57.7(2) 2_665 5_666 ?
C2 Na2 O4 111.4(6) 1_665 5_666 ?
C1 Na2 O4 99.0(8) 1_665 5_666 ?
OC2 Na2 O3 135.3(3) 5_665 3_666 ?
OC1 Na2 O3 121.0(5) 5_665 3_666 ?
OC1 Na2 O3 72.9(5) 3_665 3_666 ?
O3 Na2 O3 134.1(3) 2_665 3_666 ?
OC2 Na2 O3 77.0(5) 2_665 3_666 ?
O4 Na2 O3 56.6(3) 2_665 3_666 ?
OC2 Na2 O3 84.0(3) 3_665 3_666 ?
OC1 Na2 O3 119.1(7) 2_664 3_666 ?
O1 Na2 O3 61.3(2) 2_665 3_666 ?
C2 Na2 O3 109.2(5) 1_665 3_666 ?
C1 Na2 O3 97.8(8) 1_665 3_666 ?
O4 Na2 O3 117.3(2) 5_666 3_666 ?
OC2 Na2 Al 78.13(19) 5_665 5_665 ?
OC1 Na2 Al 80.0(2) 5_665 5_665 ?
OC1 Na2 Al 135.7(2) 3_665 5_665 ?
O3 Na2 Al 32.4(2) 2_665 5_665 ?
OC2 Na2 Al 103.8(5) 2_665 5_665 ?
O4 Na2 Al 122.1(2) 2_665 5_665 ?
OC2 Na2 Al 133.4(3) 3_665 5_665 ?
OC1 Na2 Al 97.2(7) 2_664 5_665 ?
O1 Na2 Al 81.0(2) 2_665 5_665 ?
C2 Na2 Al 106.1(2) 1_665 5_665 ?
C1 Na2 Al 107.81(15) 1_665 5_665 ?
O4 Na2 Al 31.97(18) 5_666 5_665 ?
O3 Na2 Al 141.6(2) 3_666 5_665 ?
OC2 Na2 Si 131.8(3) 5_665 3_665 ?
OC1 Na2 Si 134.1(2) 5_665 3_665 ?
OC1 Na2 Si 78.4(2) 3_665 3_665 ?
O3 Na2 Si 119.2(2) 2_665 3_665 ?
OC2 Na2 Si 101.6(5) 2_665 3_665 ?
O4 Na2 Si 29.3(2) 2_665 3_665 ?
OC2 Na2 Si 76.57(19) 3_665 3_665 ?
OC1 Na2 Si 95.4(7) 2_664 3_665 ?
O1 Na2 Si 82.5(2) 2_665 3_665 ?
C2 Na2 Si 104.6(2) 1_665 3_665 ?
C1 Na2 Si 106.28(14) 1_665 3_665 ?
O4 Na2 Si 139.8(2) 5_666 3_665 ?
O3 Na2 Si 29.60(17) 3_666 3_665 ?
Al Na2 Si 145.91(17) 5_665 3_665 ?
OC2 Na2 Si 113.4(4) 5_665 2_665 ?
OC1 Na2 Si 94.8(7) 5_665 2_665 ?
OC1 Na2 Si 121.7(8) 3_665 2_665 ?
O3 Na2 Si 75.9(2) 2_665 2_665 ?
OC2 Na2 Si 75.1(4) 2_665 2_665 ?
O4 Na2 Si 115.3(2) 2_665 2_665 ?
OC2 Na2 Si 146.5(5) 3_665 2_665 ?
OC1 Na2 Si 152.3(7) 2_664 2_665 ?
O1 Na2 Si 28.3(2) 2_665 2_665 ?
C2 Na2 Si 132.3(9) 1_665 2_665 ?
C1 Na2 Si 111.2(13) 1_665 2_665 ?
O4 Na2 Si 29.48(16) 5_666 2_665 ?
O3 Na2 Si 88.5(2) 3_666 2_665 ?
Al Na2 Si 55.88(12) 5_665 2_665 ?
Si Na2 Si 110.67(14) 3_665 2_665 ?
OC2 Na2 Al 147.2(5) 5_665 2_665 ?
OC1 Na2 Al 122.1(8) 5_665 2_665 ?
OC1 Na2 Al 94.5(7) 3_665 2_665 ?
O3 Na2 Al 114.4(2) 2_665 2_665 ?
OC2 Na2 Al 74.8(4) 2_665 2_665 ?
O4 Na2 Al 73.3(2) 2_665 2_665 ?
OC2 Na2 Al 112.3(4) 3_665 2_665 ?
OC1 Na2 Al 150.2(7) 2_664 2_665 ?
O1 Na2 Al 29.9(2) 2_665 2_665 ?
C2 Na2 Al 132.0(9) 1_665 2_665 ?
C1 Na2 Al 111.2(13) 1_665 2_665 ?
O4 Na2 Al 86.59(19) 5_666 2_665 ?
O3 Na2 Al 31.48(17) 3_666 2_665 ?
Al Na2 Al 110.64(14) 5_665 2_665 ?
Si Na2 Al 55.38(12) 3_665 2_665 ?
Si Na2 Al 57.35(10) 2_665 2_665 ?
OC2 Na2 Na2 63.0(5) 5_665 6_655 ?
OC1 Na2 Na2 40.5(7) 5_665 6_655 ?
OC1 Na2 Na2 80.4(5) 3_665 6_655 ?
O3 Na2 Na2 95.7(2) 2_665 6_655 ?
OC2 Na2 Na2 40.4(5) 2_665 6_655 ?
O4 Na2 Na2 165.2(2) 2_665 6_655 ?
OC2 Na2 Na2 97.7(4) 3_665 6_655 ?
OC1 Na2 Na2 110.7(5) 2_664 6_655 ?
O1 Na2 Na2 75.0(2) 2_665 6_655 ?
C2 Na2 Na2 77.8(9) 1_665 6_655 ?
C1 Na2 Na2 59.2(10) 1_665 6_655 ?
O4 Na2 Na2 41.11(17) 5_666 6_655 ?
O3 Na2 Na2 109.93(18) 3_666 6_655 ?
Al Na2 Na2 63.44(13) 5_665 6_655 ?
Si Na2 Na2 138.83(10) 3_665 6_655 ?
Si Na2 Na2 54.56(12) 2_665 6_655 ?
Al Na2 Na2 91.93(11) 2_665 6_655 ?
OC2 Na2 Ca2 63.0(5) 5_665 6_655 ?
OC1 Na2 Ca2 40.5(7) 5_665 6_655 ?
OC1 Na2 Ca2 80.4(5) 3_665 6_655 ?
O3 Na2 Ca2 95.7(2) 2_665 6_655 ?
OC2 Na2 Ca2 40.4(5) 2_665 6_655 ?
O4 Na2 Ca2 165.2(2) 2_665 6_655 ?
OC2 Na2 Ca2 97.7(4) 3_665 6_655 ?
OC1 Na2 Ca2 110.7(5) 2_664 6_655 ?
O1 Na2 Ca2 75.0(2) 2_665 6_655 ?
C2 Na2 Ca2 77.8(9) 1_665 6_655 ?
C1 Na2 Ca2 59.2(10) 1_665 6_655 ?
O4 Na2 Ca2 41.11(17) 5_666 6_655 ?
O3 Na2 Ca2 109.93(18) 3_666 6_655 ?
Al Na2 Ca2 63.44(13) 5_665 6_655 ?
Si Na2 Ca2 138.83(10) 3_665 6_655 ?
Si Na2 Ca2 54.56(12) 2_665 6_655 ?
Al Na2 Ca2 91.93(11) 2_665 6_655 ?
Na2 Na2 Ca2 0.00(7) 6_655 6_655 ?
OC2 Na2 Na2 97.9(4) 5_665 4_565 ?
OC1 Na2 Na2 80.2(5) 5_665 4_565 ?
OC1 Na2 Na2 40.7(7) 3_665 4_565 ?
O3 Na2 Na2 166.5(2) 2_665 4_565 ?
OC2 Na2 Na2 39.1(5) 2_665 4_565 ?
O4 Na2 Na2 91.7(2) 2_665 4_565 ?
OC2 Na2 Na2 62.7(5) 3_665 4_565 ?
OC1 Na2 Na2 110.0(5) 2_664 4_565 ?
O1 Na2 Na2 75.3(2) 2_665 4_565 ?
C2 Na2 Na2 77.8(9) 1_665 4_565 ?
C1 Na2 Na2 59.2(11) 1_665 4_565 ?
O4 Na2 Na2 107.96(18) 5_666 4_565 ?
O3 Na2 Na2 40.81(18) 3_666 4_565 ?
Al Na2 Na2 139.22(11) 5_665 4_565 ?
Si Na2 Na2 62.51(12) 3_665 4_565 ?
Si Na2 Na2 90.89(11) 2_665 4_565 ?
Al Na2 Na2 54.20(12) 2_665 4_565 ?
Na2 Na2 Na2 78.47(9) 6_655 4_565 ?
Ca2 Na2 Na2 78.47(9) 6_655 4_565 ?
C2 C1 OC1 85(4) . 3 ?
C2 C1 OC1 85(4) . . ?
OC1 C1 OC1 119.3(12) 3 . ?
C2 C1 OC1 85(4) . 5 ?
OC1 C1 OC1 119.3(12) 3 5 ?
OC1 C1 OC1 119.3(12) . 5 ?
C2 C1 C2 180.00(4) . 2 ?
OC1 C1 C2 95(4) 3 2 ?
OC1 C1 C2 95(4) . 2 ?
OC1 C1 C2 95(4) 5 2 ?
C2 C1 OC2 47.9(19) . 3 ?
OC1 C1 OC2 37(2) 3 3 ?
OC1 C1 OC2 108(4) . 3 ?
OC1 C1 OC2 109(4) 5 3 ?
C2 C1 OC2 132.1(19) 2 3 ?
C2 C1 OC2 47.9(19) . . ?
OC1 C1 OC2 109(4) 3 . ?
OC1 C1 OC2 37(2) . . ?
OC1 C1 OC2 108(4) 5 . ?
C2 C1 OC2 132.1(19) 2 . ?
OC2 C1 OC2 80(3) 3 . ?
C2 C1 OC2 47.9(19) . 5 ?
OC1 C1 OC2 108(4) 3 5 ?
OC1 C1 OC2 109(4) . 5 ?
OC1 C1 OC2 37(2) 5 5 ?
C2 C1 OC2 132.1(19) 2 5 ?
OC2 C1 OC2 80(3) 3 5 ?
OC2 C1 OC2 80(3) . 5 ?
C2 C1 OC2 136.2(18) . 4 ?
OC1 C1 OC2 139(6) 3 4 ?
OC1 C1 OC2 74(3) . 4 ?
OC1 C1 OC2 73(3) 5 4 ?
C2 C1 OC2 43.8(17) 2 4 ?
OC2 C1 OC2 176(4) 3 4 ?
OC2 C1 OC2 103.1(3) . 4 ?
OC2 C1 OC2 103.1(3) 5 4 ?
C2 C1 OC2 136.2(17) . 6 ?
OC1 C1 OC2 74(3) 3 6 ?
OC1 C1 OC2 73(3) . 6 ?
OC1 C1 OC2 139(6) 5 6 ?
C2 C1 OC2 43.8(17) 2 6 ?
OC2 C1 OC2 103.1(3) 3 6 ?
OC2 C1 OC2 103.1(3) . 6 ?
OC2 C1 OC2 176(4) 5 6 ?
OC2 C1 OC2 74(3) 4 6 ?
C2 C1 OC2 136.2(17) . 2 ?
OC1 C1 OC2 73(3) 3 2 ?
OC1 C1 OC2 139(6) . 2 ?
OC1 C1 OC2 74(3) 5 2 ?
C2 C1 OC2 43.8(18) 2 2 ?
OC2 C1 OC2 103.1(3) 3 2 ?
OC2 C1 OC2 176(4) . 2 ?
OC2 C1 OC2 103.1(3) 5 2 ?
OC2 C1 OC2 74(3) 4 2 ?
OC2 C1 OC2 74(3) 6 2 ?
C2 C1 Ca2 76.7(15) . 1_445 ?
OC1 C1 Ca2 60.6(14) 3 1_445 ?
OC1 C1 Ca2 162(5) . 1_445 ?
OC1 C1 Ca2 58.9(15) 5 1_445 ?
C2 C1 Ca2 103.3(15) 2 1_445 ?
OC2 C1 Ca2 59.9(10) 3 1_445 ?
OC2 C1 Ca2 125(3) . 1_445 ?
OC2 C1 Ca2 58.0(10) 5 1_445 ?
OC2 C1 Ca2 119.3(16) 4 1_445 ?
OC2 C1 Ca2 121.1(16) 6 1_445 ?
OC2 C1 Ca2 59.5(5) 2 1_445 ?
C2 C1 Na2 76.7(15) . 1_445 ?
OC1 C1 Na2 60.6(14) 3 1_445 ?
OC1 C1 Na2 162(5) . 1_445 ?
OC1 C1 Na2 58.9(15) 5 1_445 ?
C2 C1 Na2 103.3(15) 2 1_445 ?
OC2 C1 Na2 59.9(10) 3 1_445 ?
OC2 C1 Na2 125(3) . 1_445 ?
OC2 C1 Na2 58.0(10) 5 1_445 ?
OC2 C1 Na2 119.3(16) 4 1_445 ?
OC2 C1 Na2 121.1(16) 6 1_445 ?
OC2 C1 Na2 59.5(5) 2 1_445 ?
Ca2 C1 Na2 0.0(3) 1_445 1_445 ?
C2 C1 Na2 76.7(15) . 3_655 ?
OC1 C1 Na2 162(5) 3 3_655 ?
OC1 C1 Na2 58.9(15) . 3_655 ?
OC1 C1 Na2 60.6(14) 5 3_655 ?
C2 C1 Na2 103.3(15) 2 3_655 ?
OC2 C1 Na2 125(3) 3 3_655 ?
OC2 C1 Na2 58.0(10) . 3_655 ?
OC2 C1 Na2 59.9(10) 5 3_655 ?
OC2 C1 Na2 59.5(5) 4 3_655 ?
OC2 C1 Na2 119.3(16) 6 3_655 ?
OC2 C1 Na2 121.1(16) 2 3_655 ?
Ca2 C1 Na2 114.9(11) 1_445 3_655 ?
Na2 C1 Na2 114.9(11) 1_445 3_655 ?
C2 C1 Ca2 76.7(15) . 3_655 ?
OC1 C1 Ca2 162(5) 3 3_655 ?
OC1 C1 Ca2 58.9(15) . 3_655 ?
OC1 C1 Ca2 60.6(14) 5 3_655 ?
C2 C1 Ca2 103.3(15) 2 3_655 ?
OC2 C1 Ca2 125(3) 3 3_655 ?
OC2 C1 Ca2 58.0(10) . 3_655 ?
OC2 C1 Ca2 59.9(10) 5 3_655 ?
OC2 C1 Ca2 59.5(5) 4 3_655 ?
OC2 C1 Ca2 119.3(16) 6 3_655 ?
OC2 C1 Ca2 121.1(16) 2 3_655 ?
Ca2 C1 Ca2 114.9(11) 1_445 3_655 ?
Na2 C1 Ca2 114.9(11) 1_445 3_655 ?
Na2 C1 Ca2 0.0(2) 3_655 3_655 ?
C2 C1 Na2 76.7(15) . 5_565 ?
OC1 C1 Na2 58.9(15) 3 5_565 ?
OC1 C1 Na2 60.6(14) . 5_565 ?
OC1 C1 Na2 162(5) 5 5_565 ?
C2 C1 Na2 103.3(15) 2 5_565 ?
OC2 C1 Na2 58.0(10) 3 5_565 ?
OC2 C1 Na2 59.9(10) . 5_565 ?
OC2 C1 Na2 125(3) 5 5_565 ?
OC2 C1 Na2 121.1(16) 4 5_565 ?
OC2 C1 Na2 59.5(5) 6 5_565 ?
OC2 C1 Na2 119.3(16) 2 5_565 ?
Ca2 C1 Na2 114.9(11) 1_445 5_565 ?
Na2 C1 Na2 114.9(11) 1_445 5_565 ?
Na2 C1 Na2 114.9(11) 3_655 5_565 ?
Ca2 C1 Na2 114.9(11) 3_655 5_565 ?
C2 C1 Ca2 76.7(15) . 5_565 ?
OC1 C1 Ca2 58.9(15) 3 5_565 ?
OC1 C1 Ca2 60.6(14) . 5_565 ?
OC1 C1 Ca2 162(5) 5 5_565 ?
C2 C1 Ca2 103.3(15) 2 5_565 ?
OC2 C1 Ca2 58.0(10) 3 5_565 ?
OC2 C1 Ca2 59.9(10) . 5_565 ?
OC2 C1 Ca2 125(3) 5 5_565 ?
OC2 C1 Ca2 121.1(16) 4 5_565 ?
OC2 C1 Ca2 59.5(5) 6 5_565 ?
OC2 C1 Ca2 119.3(16) 2 5_565 ?
Ca2 C1 Ca2 114.9(11) 1_445 5_565 ?
Na2 C1 Ca2 114.9(11) 1_445 5_565 ?
Na2 C1 Ca2 114.9(11) 3_655 5_565 ?
Ca2 C1 Ca2 114.9(11) 3_655 5_565 ?
Na2 C1 Ca2 0.00(11) 5_565 5_565 ?
OC2 OC1 C1 95(5) . . ?
OC2 OC1 C2 49(2) . . ?
C1 OC1 C2 46(4) . . ?
OC2 OC1 Ca2 77(2) . 3_655 ?
C1 OC1 Ca2 93.3(16) . 3_655 ?
C2 OC1 Ca2 83.3(12) . 3_655 ?
OC2 OC1 Na2 77(2) . 3_655 ?
C1 OC1 Na2 93.3(16) . 3_655 ?
C2 OC1 Na2 83.3(12) . 3_655 ?
Ca2 OC1 Na2 0.0(2) 3_655 3_655 ?
OC2 OC1 Ca2 78(2) . 5_565 ?
C1 OC1 Ca2 91.5(16) . 5_565 ?
C2 OC1 Ca2 82.1(11) . 5_565 ?
Ca2 OC1 Ca2 154.3(15) 3_655 5_565 ?
Na2 OC1 Ca2 154.3(15) 3_655 5_565 ?
OC2 OC1 Na2 78(2) . 5_565 ?
C1 OC1 Na2 91.5(16) . 5_565 ?
C2 OC1 Na2 82.1(11) . 5_565 ?
Ca2 OC1 Na2 154.3(15) 3_655 5_565 ?
Na2 OC1 Na2 154.3(15) 3_655 5_565 ?
Ca2 OC1 Na2 0.00(5) 5_565 5_565 ?
OC2 OC1 Ca2 144.6(7) . 2_665 ?
C1 OC1 Ca2 120(4) . 2_665 ?
C2 OC1 Ca2 166.0(18) . 2_665 ?
Ca2 OC1 Ca2 100.2(10) 3_655 2_665 ?
Na2 OC1 Ca2 100.2(10) 3_655 2_665 ?
Ca2 OC1 Ca2 99.1(10) 5_565 2_665 ?
Na2 OC1 Ca2 99.1(10) 5_565 2_665 ?
OC2 OC1 Na2 144.6(7) . 2_665 ?
C1 OC1 Na2 120(4) . 2_665 ?
C2 OC1 Na2 166.0(18) . 2_665 ?
Ca2 OC1 Na2 100.2(10) 3_655 2_665 ?
Na2 OC1 Na2 100.2(10) 3_655 2_665 ?
Ca2 OC1 Na2 99.1(10) 5_565 2_665 ?
Na2 OC1 Na2 99.1(10) 5_565 2_665 ?
Ca2 OC1 Na2 0.0(2) 2_665 2_665 ?
C1 C2 OC2 88(3) . 3 ?
C1 C2 OC2 88(3) . . ?
OC2 C2 OC2 119.8(4) 3 . ?
C1 C2 OC2 88(3) . 5 ?
OC2 C2 OC2 119.8(4) 3 5 ?
OC2 C2 OC2 119.8(4) . 5 ?
C1 C2 C1 180.00(5) . 2_554 ?
OC2 C2 C1 92(3) 3 2_554 ?
OC2 C2 C1 92(3) . 2_554 ?
OC2 C2 C1 92(3) 5 2_554 ?
C1 C2 OC1 49.1(16) . . ?
OC2 C2 OC1 110(3) 3 . ?
OC2 C2 OC1 38.5(16) . . ?
OC2 C2 OC1 111(3) 5 . ?
C1 C2 OC1 130.9(17) 2_554 . ?
C1 C2 OC1 49.1(17) . 5 ?
OC2 C2 OC1 111(3) 3 5 ?
OC2 C2 OC1 110(3) . 5 ?
OC2 C2 OC1 38.5(16) 5 5 ?
C1 C2 OC1 130.9(17) 2_554 5 ?
OC1 C2 OC1 82(2) . 5 ?
C1 C2 OC1 49.1(16) . 3 ?
OC2 C2 OC1 38.5(16) 3 3 ?
OC2 C2 OC1 111(3) . 3 ?
OC2 C2 OC1 110(3) 5 3 ?
C1 C2 OC1 130.9(17) 2_554 3 ?
OC1 C2 OC1 82(2) . 3 ?
OC1 C2 OC1 82(2) 5 3 ?
C1 C2 Ca2 77.7(12) . 3_655 ?
OC2 C2 Ca2 165(4) 3 3_655 ?
OC2 C2 Ca2 59.0(11) . 3_655 ?
OC2 C2 Ca2 61.4(12) 5 3_655 ?
C1 C2 Ca2 102.3(12) 2_554 3_655 ?
OC1 C2 Ca2 58.8(10) . 3_655 ?
OC1 C2 Ca2 60.1(11) 5 3_655 ?
OC1 C2 Ca2 127(3) 3 3_655 ?
C1 C2 Na2 77.7(12) . 3_655 ?
OC2 C2 Na2 165(4) 3 3_655 ?
OC2 C2 Na2 59.0(11) . 3_655 ?
OC2 C2 Na2 61.4(12) 5 3_655 ?
C1 C2 Na2 102.3(12) 2_554 3_655 ?
OC1 C2 Na2 58.8(10) . 3_655 ?
OC1 C2 Na2 60.1(11) 5 3_655 ?
OC1 C2 Na2 127(3) 3 3_655 ?
Ca2 C2 Na2 0.0(2) 3_655 3_655 ?
C1 C2 Na2 77.7(12) . 1_445 ?
OC2 C2 Na2 61.4(12) 3 1_445 ?
OC2 C2 Na2 165(4) . 1_445 ?
OC2 C2 Na2 59.0(11) 5 1_445 ?
C1 C2 Na2 102.3(12) 2_554 1_445 ?
OC1 C2 Na2 127(3) . 1_445 ?
OC1 C2 Na2 58.8(10) 5 1_445 ?
OC1 C2 Na2 60.1(11) 3 1_445 ?
Ca2 C2 Na2 115.6(8) 3_655 1_445 ?
Na2 C2 Na2 115.6(8) 3_655 1_445 ?
C1 C2 Ca2 77.7(12) . 1_445 ?
OC2 C2 Ca2 61.4(12) 3 1_445 ?
OC2 C2 Ca2 165(4) . 1_445 ?
OC2 C2 Ca2 59.0(11) 5 1_445 ?
C1 C2 Ca2 102.3(12) 2_554 1_445 ?
OC1 C2 Ca2 127(3) . 1_445 ?
OC1 C2 Ca2 58.8(10) 5 1_445 ?
OC1 C2 Ca2 60.1(11) 3 1_445 ?
Ca2 C2 Ca2 115.6(8) 3_655 1_445 ?
Na2 C2 Ca2 115.6(8) 3_655 1_445 ?
Na2 C2 Ca2 0.0(3) 1_445 1_445 ?
C1 C2 Ca2 77.7(12) . 5_565 ?
OC2 C2 Ca2 59.0(11) 3 5_565 ?
OC2 C2 Ca2 61.4(12) . 5_565 ?
OC2 C2 Ca2 165(4) 5 5_565 ?
C1 C2 Ca2 102.3(12) 2_554 5_565 ?
OC1 C2 Ca2 60.1(11) . 5_565 ?
OC1 C2 Ca2 127(3) 5 5_565 ?
OC1 C2 Ca2 58.8(10) 3 5_565 ?
Ca2 C2 Ca2 115.6(8) 3_655 5_565 ?
Na2 C2 Ca2 115.6(8) 3_655 5_565 ?
Na2 C2 Ca2 115.6(8) 1_445 5_565 ?
Ca2 C2 Ca2 115.6(8) 1_445 5_565 ?
C1 C2 Na2 77.7(12) . 5_565 ?
OC2 C2 Na2 59.0(11) 3 5_565 ?
OC2 C2 Na2 61.4(12) . 5_565 ?
OC2 C2 Na2 165(4) 5 5_565 ?
C1 C2 Na2 102.3(12) 2_554 5_565 ?
OC1 C2 Na2 60.1(11) . 5_565 ?
OC1 C2 Na2 127(3) 5 5_565 ?
OC1 C2 Na2 58.8(10) 3 5_565 ?
Ca2 C2 Na2 115.6(8) 3_655 5_565 ?
Na2 C2 Na2 115.6(8) 3_655 5_565 ?
Na2 C2 Na2 115.6(8) 1_445 5_565 ?
Ca2 C2 Na2 115.6(8) 1_445 5_565 ?
Ca2 C2 Na2 0.00(16) 5_565 5_565 ?
OC1 OC2 C2 92(3) . . ?
OC1 OC2 C1 48(2) . . ?
C2 OC2 C1 44(3) . . ?
OC1 OC2 C1 136(2) . 2_554 ?
C2 OC2 C1 44(3) . 2_554 ?
C1 OC2 C1 88.3(3) . 2_554 ?
OC1 OC2 Ca2 77(2) . 3_655 ?
C2 OC2 Ca2 93.1(12) . 3_655 ?
C1 OC2 Ca2 83.2(9) . 3_655 ?
C1 OC2 Ca2 101.1(9) 2_554 3_655 ?
OC1 OC2 Na2 77(2) . 3_655 ?
C2 OC2 Na2 93.1(12) . 3_655 ?
C1 OC2 Na2 83.2(9) . 3_655 ?
C1 OC2 Na2 101.1(9) 2_554 3_655 ?
Ca2 OC2 Na2 0.0(2) 3_655 3_655 ?
OC1 OC2 Na2 145.0(7) . 2_664 ?
C2 OC2 Na2 123(3) . 2_664 ?
C1 OC2 Na2 167(2) . 2_664 ?
C1 OC2 Na2 79.0(18) 2_554 2_664 ?
Ca2 OC2 Na2 100.5(8) 3_655 2_664 ?
Na2 OC2 Na2 100.5(8) 3_655 2_664 ?
OC1 OC2 Ca2 145.0(7) . 2_664 ?
C2 OC2 Ca2 123(3) . 2_664 ?
C1 OC2 Ca2 167(2) . 2_664 ?
C1 OC2 Ca2 79.0(18) 2_554 2_664 ?
Ca2 OC2 Ca2 100.5(8) 3_655 2_664 ?
Na2 OC2 Ca2 100.5(8) 3_655 2_664 ?
Na2 OC2 Ca2 0.0(2) 2_664 2_664 ?
OC1 OC2 Na2 77(2) . 5_565 ?
C2 OC2 Na2 90.5(13) . 5_565 ?
C1 OC2 Na2 81.5(9) . 5_565 ?
C1 OC2 Na2 99.1(8) 2_554 5_565 ?
Ca2 OC2 Na2 154.1(10) 3_655 5_565 ?
Na2 OC2 Na2 154.1(10) 3_655 5_565 ?
Na2 OC2 Na2 99.0(7) 2_664 5_565 ?
Ca2 OC2 Na2 99.0(7) 2_664 5_565 ?
OC1 OC2 Ca2 77(2) . 5_565 ?
C2 OC2 Ca2 90.5(13) . 5_565 ?
C1 OC2 Ca2 81.5(9) . 5_565 ?
C1 OC2 Ca2 99.1(8) 2_554 5_565 ?
Ca2 OC2 Ca2 154.1(10) 3_655 5_565 ?
Na2 OC2 Ca2 154.1(10) 3_655 5_565 ?
Na2 OC2 Ca2 99.0(7) 2_664 5_565 ?
Ca2 OC2 Ca2 99.0(7) 2_664 5_565 ?
Na2 OC2 Ca2 0.00(5) 5_565 5_565 ?
OW OW OW 60.000(4) 3_665 5_565 ?
OW OW Na1 77.1(5) 3_665 2_665 ?
OW OW Na1 77.1(5) 5_565 2_665 ?
OW OW Na1 80.1(4) 3_665 2_664 ?
OW OW Na1 80.1(4) 5_565 2_664 ?
Na1 OW Na1 153.7(9) 2_665 2_664 ?
 
_diffrn_measured_fraction_theta_max    0.565
_diffrn_reflns_theta_full              32.01
_diffrn_measured_fraction_theta_full   0.565
_refine_diff_density_max    0.652
_refine_diff_density_min   -0.740
_refine_diff_density_rms    0.166
