 
data_cancr_x1_p15
 
_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                    12.240(4)
_cell_length_b                    12.240(4)
_cell_length_c                    4.843(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 120.00
_cell_volume                      628.3(4)
_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     2.766
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              517
_exptl_absorpt_coefficient_mu     0.974
_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             1945
_diffrn_reflns_av_R_equivalents   0.0995
_diffrn_reflns_av_sigmaI/netI     0.0762
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -7
_diffrn_reflns_limit_l_max        7
_diffrn_reflns_theta_min          3.33
_diffrn_reflns_theta_max          31.92
_reflns_number_total              704
_reflns_number_gt                 327
_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    0.1(5)
_refine_ls_number_reflns          704
_refine_ls_number_parameters      45
_refine_ls_number_restraints      3
_refine_ls_R_factor_all           0.1500
_refine_ls_R_factor_gt            0.0694
_refine_ls_wR_factor_ref          0.0881
_refine_ls_wR_factor_gt           0.0790
_refine_ls_goodness_of_fit_ref    1.024
_refine_ls_restrained_S_all       1.026
_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 0.0841(2) 0.4123(3) 0.7392(8) 0.0126(6) Uiso 1 1 d . . .
Al Al 0.3373(2) 0.4142(3) 0.7424(9) 0.0137(7) Uiso 1 1 d . . .
O1 O 0.1959(6) 0.3910(7) 0.6262(12) 0.0215(17) Uiso 1 1 d . . .
O2 O 0.1302(6) 0.5576(6) 0.6868(12) 0.027(2) Uiso 1 1 d . . .
O3 O 0.0572(7) 0.3721(6) 0.0606(14) 0.018(2) Uiso 1 1 d . . .
O4 O 0.3199(6) 0.3620(6) 0.0729(14) 0.019(2) Uiso 1 1 d . . .
Na1 Na 0.6667 0.3333 0.0774(16) 0.065(3) Uiso 0.96 3 d SP . .
Na2 Na 0.8762(3) 0.7527(3) 0.7758(7) 0.0337(10) Uiso 0.854 1 d P . .
Ca2 Ca 0.8762(3) 0.7527(3) 0.7758(7) 0.0337(10) Uiso 0.146 1 d P . .
C1 C 0.0000 0.0000 0.898(12) 0.031(8) Uiso 0.421 3 d SPD . .
OC1 O 0.061(4) 0.1212(10) 0.854(5) 0.055(4) Uiso 0.421 1 d PD . .
C2 C 0.0000 0.0000 0.684(8) 0.031(8) Uiso 0.459 3 d SPD . .
OC2 O 0.062(3) 0.1225(6) 0.661(4) 0.055(4) Uiso 0.459 1 d PD . .
OW O 0.308(3) 0.6150(19) 0.141(3) 0.045(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 O4 1.603(8) 6 ?
Si O2 1.595(7) . ?
Si O1 1.610(7) . ?
Si O3 1.616(8) 1_556 ?
Si Ca2 3.160(5) 5_565 ?
Si Na2 3.160(5) 5_565 ?
Si Na1 3.181(4) 2_665 ?
Si Ca2 3.213(5) 2_664 ?
Si Na2 3.213(5) 2_664 ?
Si Na2 3.471(5) 2_665 ?
Si Ca2 3.471(5) 2_665 ?
Al O1 1.703(7) . ?
Al O3 1.718(8) 4 ?
Al O4 1.697(9) 1_556 ?
Al O2 1.730(7) 3_665 ?
Al Ca2 3.158(5) 3_655 ?
Al Na2 3.158(5) 3_655 ?
Al Na1 3.216(4) 2_665 ?
Al Ca2 3.282(5) 2_664 ?
Al Na2 3.282(5) 2_664 ?
Al Na2 3.512(6) 2_665 ?
Al Ca2 3.512(6) 2_665 ?
O1 Ca2 2.280(7) 2_664 ?
O1 Na2 2.280(7) 2_664 ?
O1 Na1 2.932(7) 2_665 ?
O2 Al 1.730(6) 5_565 ?
O2 Na1 2.219(6) 2_665 ?
O3 Si 1.616(8) 1_554 ?
O3 Al 1.718(8) 6_554 ?
O3 Ca2 2.308(7) 2_664 ?
O3 Na2 2.308(7) 2_664 ?
O3 Ca2 3.051(8) 5_564 ?
O4 Si 1.603(8) 4_554 ?
O4 Al 1.697(9) 1_554 ?
O4 Ca2 2.308(7) 2_664 ?
O4 Na2 2.308(7) 2_664 ?
O4 Ca2 2.964(7) 3_654 ?
O4 Na2 2.964(7) 3_654 ?
Na1 OW 2.182(15) 6_654 ?
Na1 OW 2.182(15) 4_554 ?
Na1 OW 2.182(15) 2_664 ?
Na1 O2 2.219(6) 2_664 ?
Na1 O2 2.219(6) 6_654 ?
Na1 O2 2.219(6) 4_554 ?
Na1 OW 2.785(15) 6_655 ?
Na1 OW 2.785(15) 2_665 ?
Na1 OW 2.785(15) 4 ?
Na1 O1 2.932(7) 6_654 ?
Na1 O1 2.932(7) 2_664 ?
Na1 O1 2.932(7) 4_554 ?
Na1 Si 3.181(4) 6_654 ?
Na1 Si 3.181(4) 2_664 ?
Na1 Si 3.181(4) 4_554 ?
Na1 Al 3.216(4) 6_654 ?
Na1 Al 3.216(4) 4_554 ?
Na1 Al 3.216(4) 2_664 ?
Na2 OC2 2.288(17) 2_665 ?
Na2 OC1 2.29(4) 5_665 ?
Na2 O1 2.280(7) 2_665 ?
Na2 O4 2.308(7) 2_665 ?
Na2 O3 2.308(7) 2_665 ?
Na2 OC1 2.31(5) 3_665 ?
Na2 OC2 2.33(4) 5_665 ?
Na2 OC2 2.34(4) 3_665 ?
Na2 OC1 2.44(3) 2_664 ?
Na2 C2 2.659(8) 1_665 ?
Na2 C1 2.687(13) 1_665 ?
Na2 O4 2.964(7) 5_666 ?
Na2 Al 3.158(5) 5_665 ?
Na2 Si 3.160(5) 3_665 ?
Na2 Si 3.213(5) 2_665 ?
Na2 Al 3.282(5) 2_665 ?
Na2 Si 3.471(5) 2_664 ?
Na2 Al 3.512(6) 2_664 ?
Na2 Na2 3.569(3) 6_655 ?
Na2 Ca2 3.569(3) 6_655 ?
C1 C2 1.03(6) . ?
C1 OC1 1.303(5) . ?
C1 OC1 1.303(5) 3 ?
C1 OC1 1.303(5) 5 ?
C1 C2 1.39(6) 2 ?
C1 OC2 1.73(4) 3 ?
C1 OC2 1.73(4) 5 ?
C1 OC2 1.73(4) . ?
C1 OC2 1.82(4) 4 ?
C1 OC2 1.82(4) 6 ?
C1 OC2 1.82(4) 2 ?
C1 Ca2 2.687(13) 1_445 ?
C1 Na2 2.687(13) 1_445 ?
C1 Ca2 2.687(13) 3_655 ?
C1 Na2 2.687(13) 3_655 ?
C1 Na2 2.687(13) 5_565 ?
C1 Ca2 2.687(13) 5_565 ?
OC1 OC2 0.933(18) . ?
OC1 C2 1.52(3) . ?
OC1 Ca2 2.29(4) 3_655 ?
OC1 Na2 2.29(4) 3_655 ?
OC1 Ca2 2.31(5) 5_565 ?
OC1 Na2 2.31(5) 5_565 ?
OC1 Na2 2.44(2) 2_665 ?
OC1 Ca2 2.44(2) 2_665 ?
OC1 Ca2 3.10(2) 2_664 ?
C2 OC2 1.303(5) 3 ?
C2 OC2 1.303(5) . ?
C2 OC2 1.303(5) 5 ?
C2 C1 1.39(6) 2_554 ?
C2 OC1 1.52(3) 5 ?
C2 OC1 1.52(3) 3 ?
C2 Ca2 2.659(8) 3_655 ?
C2 Na2 2.659(8) 3_655 ?
C2 Na2 2.659(8) 1_445 ?
C2 Ca2 2.659(8) 1_445 ?
C2 Ca2 2.659(8) 5_565 ?
C2 Na2 2.659(8) 5_565 ?
OC2 C1 1.82(4) 2_554 ?
OC2 Na2 2.288(16) 2_664 ?
OC2 Ca2 2.288(16) 2_664 ?
OC2 Na2 2.33(4) 3_655 ?
OC2 Ca2 2.33(4) 3_655 ?
OC2 Na2 2.34(4) 5_565 ?
OC2 Ca2 2.34(4) 5_565 ?
OW OW 0.95(4) 3_665 ?
OW OW 0.95(4) 5_565 ?
OW Na1 2.182(15) 2_665 ?
OW Na1 2.785(15) 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
O4 Si O2 112.7(3) 6 . ?
O4 Si O1 108.2(3) 6 . ?
O2 Si O1 105.7(4) . . ?
O4 Si O3 106.9(4) 6 1_556 ?
O2 Si O3 113.4(4) . 1_556 ?
O1 Si O3 109.8(4) . 1_556 ?
O4 Si Ca2 44.5(2) 6 5_565 ?
O2 Si Ca2 153.3(3) . 5_565 ?
O1 Si Ca2 96.4(3) . 5_565 ?
O3 Si Ca2 71.2(3) 1_556 5_565 ?
O4 Si Na2 44.5(2) 6 5_565 ?
O2 Si Na2 153.3(3) . 5_565 ?
O1 Si Na2 96.4(3) . 5_565 ?
O3 Si Na2 71.2(3) 1_556 5_565 ?
Ca2 Si Na2 0.00(13) 5_565 5_565 ?
O4 Si Na1 133.0(3) 6 2_665 ?
O2 Si Na1 40.3(2) . 2_665 ?
O1 Si Na1 66.3(3) . 2_665 ?
O3 Si Na1 119.0(3) 1_556 2_665 ?
Ca2 Si Na1 161.75(16) 5_565 2_665 ?
Na2 Si Na1 161.75(16) 5_565 2_665 ?
O4 Si Ca2 66.5(3) 6 2_664 ?
O2 Si Ca2 120.6(3) . 2_664 ?
O1 Si Ca2 41.8(2) . 2_664 ?
O3 Si Ca2 123.6(3) 1_556 2_664 ?
Ca2 Si Ca2 68.10(11) 5_565 2_664 ?
Na2 Si Ca2 68.10(11) 5_565 2_664 ?
Na1 Si Ca2 94.07(15) 2_665 2_664 ?
O4 Si Na2 66.5(3) 6 2_664 ?
O2 Si Na2 120.6(3) . 2_664 ?
O1 Si Na2 41.8(2) . 2_664 ?
O3 Si Na2 123.6(3) 1_556 2_664 ?
Ca2 Si Na2 68.10(11) 5_565 2_664 ?
Na2 Si Na2 68.10(11) 5_565 2_664 ?
Na1 Si Na2 94.07(15) 2_665 2_664 ?
Ca2 Si Na2 0.00(13) 2_664 2_664 ?
O4 Si Na2 109.4(3) 6 2_665 ?
O2 Si Na2 133.9(3) . 2_665 ?
O1 Si Na2 77.5(3) . 2_665 ?
O3 Si Na2 33.7(2) 1_556 2_665 ?
Ca2 Si Na2 64.93(10) 5_565 2_665 ?
Na2 Si Na2 64.93(10) 5_565 2_665 ?
Na1 Si Na2 114.17(16) 2_665 2_665 ?
Ca2 Si Na2 92.78(11) 2_664 2_665 ?
Na2 Si Na2 92.78(11) 2_664 2_665 ?
O4 Si Ca2 109.4(3) 6 2_665 ?
O2 Si Ca2 133.9(3) . 2_665 ?
O1 Si Ca2 77.5(3) . 2_665 ?
O3 Si Ca2 33.7(2) 1_556 2_665 ?
Ca2 Si Ca2 64.93(10) 5_565 2_665 ?
Na2 Si Ca2 64.93(10) 5_565 2_665 ?
Na1 Si Ca2 114.17(16) 2_665 2_665 ?
Ca2 Si Ca2 92.78(11) 2_664 2_665 ?
Na2 Si Ca2 92.78(11) 2_664 2_665 ?
Na2 Si Ca2 0.00(9) 2_665 2_665 ?
O1 Al O3 107.7(3) . 4 ?
O1 Al O4 108.9(4) . 1_556 ?
O3 Al O4 104.3(4) 4 1_556 ?
O1 Al O2 105.0(3) . 3_665 ?
O3 Al O2 113.8(3) 4 3_665 ?
O4 Al O2 116.8(3) 1_556 3_665 ?
O1 Al Ca2 94.4(3) . 3_655 ?
O3 Al Ca2 45.6(2) 4 3_655 ?
O4 Al Ca2 67.7(2) 1_556 3_655 ?
O2 Al Ca2 156.3(3) 3_665 3_655 ?
O1 Al Na2 94.4(3) . 3_655 ?
O3 Al Na2 45.6(2) 4 3_655 ?
O4 Al Na2 67.7(2) 1_556 3_655 ?
O2 Al Na2 156.3(3) 3_665 3_655 ?
Ca2 Al Na2 0.0 3_655 3_655 ?
O1 Al Na1 64.9(3) . 2_665 ?
O3 Al Na1 132.9(3) 4 2_665 ?
O4 Al Na1 122.5(3) 1_556 2_665 ?
O2 Al Na1 40.9(2) 3_665 2_665 ?
Ca2 Al Na1 158.57(15) 3_655 2_665 ?
Na2 Al Na1 158.57(15) 3_655 2_665 ?
O1 Al Ca2 40.7(2) . 2_664 ?
O3 Al Ca2 67.0(3) 4 2_664 ?
O4 Al Ca2 120.3(3) 1_556 2_664 ?
O2 Al Ca2 120.3(3) 3_665 2_664 ?
Ca2 Al Ca2 67.27(11) 3_655 2_664 ?
Na2 Al Ca2 67.27(11) 3_655 2_664 ?
Na1 Al Ca2 92.12(15) 2_665 2_664 ?
O1 Al Na2 40.7(2) . 2_664 ?
O3 Al Na2 67.0(3) 4 2_664 ?
O4 Al Na2 120.3(3) 1_556 2_664 ?
O2 Al Na2 120.3(3) 3_665 2_664 ?
Ca2 Al Na2 67.27(11) 3_655 2_664 ?
Na2 Al Na2 67.27(11) 3_655 2_664 ?
Na1 Al Na2 92.12(15) 2_665 2_664 ?
Ca2 Al Na2 0.0(2) 2_664 2_664 ?
O1 Al Na2 75.4(2) . 2_665 ?
O3 Al Na2 110.0(3) 4 2_665 ?
O4 Al Na2 34.0(2) 1_556 2_665 ?
O2 Al Na2 133.3(3) 3_665 2_665 ?
Ca2 Al Na2 64.43(10) 3_655 2_665 ?
Na2 Al Na2 64.43(10) 3_655 2_665 ?
Na1 Al Na2 112.17(17) 2_665 2_665 ?
Ca2 Al Na2 90.87(11) 2_664 2_665 ?
Na2 Al Na2 90.87(11) 2_664 2_665 ?
O1 Al Ca2 75.4(2) . 2_665 ?
O3 Al Ca2 110.0(3) 4 2_665 ?
O4 Al Ca2 34.0(2) 1_556 2_665 ?
O2 Al Ca2 133.3(3) 3_665 2_665 ?
Ca2 Al Ca2 64.43(10) 3_655 2_665 ?
Na2 Al Ca2 64.43(10) 3_655 2_665 ?
Na1 Al Ca2 112.17(17) 2_665 2_665 ?
Ca2 Al Ca2 90.87(11) 2_664 2_665 ?
Na2 Al Ca2 90.87(11) 2_664 2_665 ?
Na2 Al Ca2 0.0(2) 2_665 2_665 ?
Si O1 Al 137.3(3) . . ?
Si O1 Ca2 110.2(4) . 2_664 ?
Al O1 Ca2 110.1(3) . 2_664 ?
Si O1 Na2 110.2(4) . 2_664 ?
Al O1 Na2 110.1(3) . 2_664 ?
Ca2 O1 Na2 0.0(3) 2_664 2_664 ?
Si O1 Na1 83.5(3) . 2_665 ?
Al O1 Na1 83.4(3) . 2_665 ?
Ca2 O1 Na1 127.3(3) 2_664 2_665 ?
Na2 O1 Na1 127.3(3) 2_664 2_665 ?
Si O2 Al 138.6(4) . 5_565 ?
Si O2 Na1 111.9(3) . 2_665 ?
Al O2 Na1 108.4(3) 5_565 2_665 ?
Si O3 Al 126.4(4) 1_554 6_554 ?
Si O3 Ca2 123.4(4) 1_554 2_664 ?
Al O3 Ca2 102.3(3) 6_554 2_664 ?
Si O3 Na2 123.4(4) 1_554 2_664 ?
Al O3 Na2 102.3(3) 6_554 2_664 ?
Ca2 O3 Na2 0.00(17) 2_664 2_664 ?
Si O3 Ca2 78.7(3) 1_554 5_564 ?
Al O3 Ca2 81.8(3) 6_554 5_564 ?
Ca2 O3 Ca2 82.2(2) 2_664 5_564 ?
Na2 O3 Ca2 82.2(2) 2_664 5_564 ?
Si O4 Al 126.8(4) 4_554 1_554 ?
Si O4 Ca2 106.4(3) 4_554 2_664 ?
Al O4 Ca2 121.8(4) 1_554 2_664 ?
Si O4 Na2 106.4(3) 4_554 2_664 ?
Al O4 Na2 121.8(4) 1_554 2_664 ?
Ca2 O4 Na2 0.0(3) 2_664 2_664 ?
Si O4 Ca2 83.8(3) 4_554 3_654 ?
Al O4 Ca2 80.3(3) 1_554 3_654 ?
Ca2 O4 Ca2 84.2(2) 2_664 3_654 ?
Na2 O4 Ca2 84.2(2) 2_664 3_654 ?
Si O4 Na2 83.8(3) 4_554 3_654 ?
Al O4 Na2 80.3(3) 1_554 3_654 ?
Ca2 O4 Na2 84.2(2) 2_664 3_654 ?
Na2 O4 Na2 84.2(2) 2_664 3_654 ?
Ca2 O4 Na2 0.00(17) 3_654 3_654 ?
OW Na1 OW 25.1(9) 6_654 4_554 ?
OW Na1 OW 25.1(9) 6_654 2_664 ?
OW Na1 OW 25.1(9) 4_554 2_664 ?
OW Na1 O2 96.7(9) 6_654 2_664 ?
OW Na1 O2 118.4(6) 4_554 2_664 ?
OW Na1 O2 95.8(9) 2_664 2_664 ?
OW Na1 O2 95.8(9) 6_654 6_654 ?
OW Na1 O2 96.7(9) 4_554 6_654 ?
OW Na1 O2 118.4(6) 2_664 6_654 ?
O2 Na1 O2 114.5(2) 2_664 6_654 ?
OW Na1 O2 118.4(6) 6_654 4_554 ?
OW Na1 O2 95.8(9) 4_554 4_554 ?
OW Na1 O2 96.7(9) 2_664 4_554 ?
O2 Na1 O2 114.5(2) 2_664 4_554 ?
O2 Na1 O2 114.5(2) 6_654 4_554 ?
OW Na1 OW 154.1(9) 6_654 6_655 ?
OW Na1 OW 166.8(5) 4_554 6_655 ?
OW Na1 OW 166.8(5) 2_664 6_655 ?
O2 Na1 OW 71.1(8) 2_664 6_655 ?
O2 Na1 OW 70.4(8) 6_654 6_655 ?
O2 Na1 OW 87.5(5) 4_554 6_655 ?
OW Na1 OW 166.8(5) 6_654 2_665 ?
OW Na1 OW 166.8(5) 4_554 2_665 ?
OW Na1 OW 154.1(9) 2_664 2_665 ?
O2 Na1 OW 70.4(8) 2_664 2_665 ?
O2 Na1 OW 87.5(5) 6_654 2_665 ?
O2 Na1 OW 71.1(8) 4_554 2_665 ?
OW Na1 OW 19.6(7) 6_655 2_665 ?
OW Na1 OW 166.8(5) 6_654 4 ?
OW Na1 OW 154.1(9) 4_554 4 ?
OW Na1 OW 166.8(5) 2_664 4 ?
O2 Na1 OW 87.5(5) 2_664 4 ?
O2 Na1 OW 71.1(8) 6_654 4 ?
O2 Na1 OW 70.4(8) 4_554 4 ?
OW Na1 OW 19.6(7) 6_655 4 ?
OW Na1 OW 19.6(7) 2_665 4 ?
OW Na1 O1 80.1(5) 6_654 6_654 ?
OW Na1 O1 101.7(10) 4_554 6_654 ?
OW Na1 O1 101.8(9) 2_664 6_654 ?
O2 Na1 O1 62.1(2) 2_664 6_654 ?
O2 Na1 O1 57.5(2) 6_654 6_654 ?
O2 Na1 O1 161.4(4) 4_554 6_654 ?
OW Na1 O1 74.0(5) 6_655 6_654 ?
OW Na1 O1 91.1(7) 2_665 6_654 ?
OW Na1 O1 91.0(7) 4 6_654 ?
OW Na1 O1 101.7(10) 6_654 2_664 ?
OW Na1 O1 101.8(9) 4_554 2_664 ?
OW Na1 O1 80.1(5) 2_664 2_664 ?
O2 Na1 O1 57.5(2) 2_664 2_664 ?
O2 Na1 O1 161.4(4) 6_654 2_664 ?
O2 Na1 O1 62.1(2) 4_554 2_664 ?
OW Na1 O1 91.0(7) 6_655 2_664 ?
OW Na1 O1 74.0(5) 2_665 2_664 ?
OW Na1 O1 91.1(7) 4 2_664 ?
O1 Na1 O1 119.36(6) 6_654 2_664 ?
OW Na1 O1 101.8(9) 6_654 4_554 ?
OW Na1 O1 80.1(5) 4_554 4_554 ?
OW Na1 O1 101.7(10) 2_664 4_554 ?
O2 Na1 O1 161.4(4) 2_664 4_554 ?
O2 Na1 O1 62.1(2) 6_654 4_554 ?
O2 Na1 O1 57.5(2) 4_554 4_554 ?
OW Na1 O1 91.1(7) 6_655 4_554 ?
OW Na1 O1 91.0(7) 2_665 4_554 ?
OW Na1 O1 74.0(5) 4 4_554 ?
O1 Na1 O1 119.36(6) 6_654 4_554 ?
O1 Na1 O1 119.36(6) 2_664 4_554 ?
OW Na1 Si 91.5(7) 6_654 6_654 ?
OW Na1 Si 103.9(10) 4_554 6_654 ?
OW Na1 Si 116.6(7) 2_664 6_654 ?
O2 Na1 Si 87.95(19) 2_664 6_654 ?
O2 Na1 Si 27.72(17) 6_654 6_654 ?
O2 Na1 Si 138.1(3) 4_554 6_654 ?
OW Na1 Si 65.9(6) 6_655 6_654 ?
OW Na1 Si 85.6(5) 2_665 6_654 ?
OW Na1 Si 76.1(8) 4 6_654 ?
O1 Na1 Si 30.20(14) 6_654 6_654 ?
O1 Na1 Si 144.0(2) 2_664 6_654 ?
O1 Na1 Si 89.77(14) 4_554 6_654 ?
OW Na1 Si 103.9(10) 6_654 2_664 ?
OW Na1 Si 116.6(7) 4_554 2_664 ?
OW Na1 Si 91.5(7) 2_664 2_664 ?
O2 Na1 Si 27.72(17) 2_664 2_664 ?
O2 Na1 Si 138.1(3) 6_654 2_664 ?
O2 Na1 Si 87.95(19) 4_554 2_664 ?
OW Na1 Si 76.1(8) 6_655 2_664 ?
OW Na1 Si 65.9(6) 2_665 2_664 ?
OW Na1 Si 85.6(5) 4 2_664 ?
O1 Na1 Si 89.77(14) 6_654 2_664 ?
O1 Na1 Si 30.20(14) 2_664 2_664 ?
O1 Na1 Si 144.0(2) 4_554 2_664 ?
Si Na1 Si 114.14(13) 6_654 2_664 ?
OW Na1 Si 116.6(7) 6_654 4_554 ?
OW Na1 Si 91.5(7) 4_554 4_554 ?
OW Na1 Si 103.9(10) 2_664 4_554 ?
O2 Na1 Si 138.1(3) 2_664 4_554 ?
O2 Na1 Si 87.95(19) 6_654 4_554 ?
O2 Na1 Si 27.72(17) 4_554 4_554 ?
OW Na1 Si 85.6(5) 6_655 4_554 ?
OW Na1 Si 76.1(8) 2_665 4_554 ?
OW Na1 Si 65.9(6) 4 4_554 ?
O1 Na1 Si 144.0(2) 6_654 4_554 ?
O1 Na1 Si 89.77(14) 2_664 4_554 ?
O1 Na1 Si 30.20(14) 4_554 4_554 ?
Si Na1 Si 114.14(13) 6_654 4_554 ?
Si Na1 Si 114.14(13) 2_664 4_554 ?
OW Na1 Al 91.8(7) 6_654 6_654 ?
OW Na1 Al 116.9(8) 4_554 6_654 ?
OW Na1 Al 103.8(10) 2_664 6_654 ?
O2 Na1 Al 30.70(17) 2_664 6_654 ?
O2 Na1 Al 85.02(19) 6_654 6_654 ?
O2 Na1 Al 140.2(3) 4_554 6_654 ?
OW Na1 Al 65.9(6) 6_655 6_654 ?
OW Na1 Al 75.8(8) 2_665 6_654 ?
OW Na1 Al 85.5(5) 4 6_654 ?
O1 Na1 Al 31.74(14) 6_654 6_654 ?
O1 Na1 Al 88.20(15) 2_664 6_654 ?
O1 Na1 Al 145.3(2) 4_554 6_654 ?
Si Na1 Al 57.70(9) 6_654 6_654 ?
Si Na1 Al 58.21(8) 2_664 6_654 ?
Si Na1 Al 151.3(3) 4_554 6_654 ?
OW Na1 Al 103.8(10) 6_654 4_554 ?
OW Na1 Al 91.8(7) 4_554 4_554 ?
OW Na1 Al 116.9(8) 2_664 4_554 ?
O2 Na1 Al 140.2(3) 2_664 4_554 ?
O2 Na1 Al 30.70(17) 6_654 4_554 ?
O2 Na1 Al 85.02(19) 4_554 4_554 ?
OW Na1 Al 75.8(8) 6_655 4_554 ?
OW Na1 Al 85.5(5) 2_665 4_554 ?
OW Na1 Al 65.9(6) 4 4_554 ?
O1 Na1 Al 88.20(15) 6_654 4_554 ?
O1 Na1 Al 145.3(2) 2_664 4_554 ?
O1 Na1 Al 31.74(14) 4_554 4_554 ?
Si Na1 Al 58.21(8) 6_654 4_554 ?
Si Na1 Al 151.3(3) 2_664 4_554 ?
Si Na1 Al 57.70(9) 4_554 4_554 ?
Al Na1 Al 114.04(14) 6_654 4_554 ?
OW Na1 Al 116.9(7) 6_654 2_664 ?
OW Na1 Al 103.8(10) 4_554 2_664 ?
OW Na1 Al 91.8(6) 2_664 2_664 ?
O2 Na1 Al 85.02(19) 2_664 2_664 ?
O2 Na1 Al 140.2(3) 6_654 2_664 ?
O2 Na1 Al 30.70(17) 4_554 2_664 ?
OW Na1 Al 85.5(5) 6_655 2_664 ?
OW Na1 Al 65.9(6) 2_665 2_664 ?
OW Na1 Al 75.8(8) 4 2_664 ?
O1 Na1 Al 145.3(2) 6_654 2_664 ?
O1 Na1 Al 31.74(14) 2_664 2_664 ?
O1 Na1 Al 88.20(15) 4_554 2_664 ?
Si Na1 Al 151.3(3) 6_654 2_664 ?
Si Na1 Al 57.70(9) 2_664 2_664 ?
Si Na1 Al 58.21(8) 4_554 2_664 ?
Al Na1 Al 114.04(14) 6_654 2_664 ?
Al Na1 Al 114.04(14) 4_554 2_664 ?
OC2 Na2 OC1 50.9(9) 2_665 5_665 ?
OC2 Na2 O1 77.2(4) 2_665 2_665 ?
OC1 Na2 O1 116.9(7) 5_665 2_665 ?
OC2 Na2 O4 130.6(10) 2_665 2_665 ?
OC1 Na2 O4 151.5(6) 5_665 2_665 ?
O1 Na2 O4 87.9(3) 2_665 2_665 ?
OC2 Na2 O3 134.5(10) 2_665 2_665 ?
OC1 Na2 O3 103.6(4) 5_665 2_665 ?
O1 Na2 O3 87.4(2) 2_665 2_665 ?
O4 Na2 O3 90.5(2) 2_665 2_665 ?
OC2 Na2 OC1 50.8(9) 2_665 3_665 ?
OC1 Na2 OC1 57.8(5) 5_665 3_665 ?
O1 Na2 OC1 116.9(7) 2_665 3_665 ?
O4 Na2 OC1 99.6(4) 2_665 3_665 ?
O3 Na2 OC1 153.8(6) 2_665 3_665 ?
OC2 Na2 OC2 73.0(8) 2_665 5_665 ?
OC1 Na2 OC2 23.3(5) 5_665 5_665 ?
O1 Na2 OC2 137.8(6) 2_665 5_665 ?
O4 Na2 OC2 134.2(5) 2_665 5_665 ?
O3 Na2 OC2 92.7(4) 2_665 5_665 ?
OC1 Na2 OC2 63.0(4) 3_665 5_665 ?
OC2 Na2 OC2 72.8(8) 2_665 3_665 ?
OC1 Na2 OC2 63.0(4) 5_665 3_665 ?
O1 Na2 OC2 137.7(6) 2_665 3_665 ?
O4 Na2 OC2 89.4(3) 2_665 3_665 ?
O3 Na2 OC2 134.9(6) 2_665 3_665 ?
OC1 Na2 OC2 23.1(5) 3_665 3_665 ?
OC2 Na2 OC2 57.5(4) 5_665 3_665 ?
OC2 Na2 OC1 111.5(3) 2_665 2_664 ?
OC1 Na2 OC1 70.7(9) 5_665 2_664 ?
O1 Na2 OC1 171.3(4) 2_665 2_664 ?
O4 Na2 OC1 86.0(8) 2_665 2_664 ?
O3 Na2 OC1 86.4(8) 2_665 2_664 ?
OC1 Na2 OC1 70.4(9) 3_665 2_664 ?
OC2 Na2 OC1 48.7(9) 5_665 2_664 ?
OC2 Na2 OC1 48.6(10) 3_665 2_664 ?
OC2 Na2 C2 64.3(10) 2_665 1_665 ?
OC1 Na2 C2 34.9(7) 5_665 1_665 ?
O1 Na2 C2 141.5(10) 2_665 1_665 ?
O4 Na2 C2 116.7(5) 2_665 1_665 ?
O3 Na2 C2 119.3(6) 2_665 1_665 ?
OC1 Na2 C2 34.9(7) 3_665 1_665 ?
OC2 Na2 C2 29.34(16) 5_665 1_665 ?
OC2 Na2 C2 29.34(16) 3_665 1_665 ?
OC1 Na2 C2 47.2(9) 2_664 1_665 ?
OC2 Na2 C1 42.0(12) 2_665 1_665 ?
OC1 Na2 C1 29.0(2) 5_665 1_665 ?
O1 Na2 C1 119.2(12) 2_665 1_665 ?
O4 Na2 C1 127.4(5) 2_665 1_665 ?
O3 Na2 C1 131.1(6) 2_665 1_665 ?
OC1 Na2 C1 28.98(19) 3_665 1_665 ?
OC2 Na2 C1 39.6(8) 5_665 1_665 ?
OC2 Na2 C1 39.5(8) 3_665 1_665 ?
OC1 Na2 C1 69.5(11) 2_664 1_665 ?
C2 Na2 C1 22.3(12) 1_665 1_665 ?
OC2 Na2 O4 75.9(9) 2_665 5_666 ?
OC1 Na2 O4 74.9(5) 5_665 5_666 ?
O1 Na2 O4 57.8(2) 2_665 5_666 ?
O4 Na2 O4 133.2(2) 2_665 5_666 ?
O3 Na2 O4 60.0(3) 2_665 5_666 ?
OC1 Na2 O4 123.2(5) 3_665 5_666 ?
OC2 Na2 O4 86.1(4) 5_665 5_666 ?
OC2 Na2 O4 137.3(3) 3_665 5_666 ?
OC1 Na2 O4 123.4(11) 2_664 5_666 ?
C2 Na2 O4 109.7(4) 1_665 5_666 ?
C1 Na2 O4 98.4(7) 1_665 5_666 ?
OC2 Na2 Al 102.6(10) 2_665 5_665 ?
OC1 Na2 Al 78.9(3) 5_665 5_665 ?
O1 Na2 Al 80.7(2) 2_665 5_665 ?
O4 Na2 Al 121.3(2) 2_665 5_665 ?
O3 Na2 Al 32.1(2) 2_665 5_665 ?
OC1 Na2 Al 136.7(3) 3_665 5_665 ?
OC2 Na2 Al 77.54(18) 5_665 5_665 ?
OC2 Na2 Al 134.4(3) 3_665 5_665 ?
OC1 Na2 Al 97.2(10) 2_664 5_665 ?
C2 Na2 Al 106.77(16) 1_665 5_665 ?
C1 Na2 Al 107.77(12) 1_665 5_665 ?
O4 Na2 Al 31.97(18) 5_666 5_665 ?
OC2 Na2 Si 101.6(10) 2_665 3_665 ?
OC1 Na2 Si 135.0(3) 5_665 3_665 ?
O1 Na2 Si 81.9(2) 2_665 3_665 ?
O4 Na2 Si 29.11(19) 2_665 3_665 ?
O3 Na2 Si 118.4(2) 2_665 3_665 ?
OC1 Na2 Si 77.2(3) 3_665 3_665 ?
OC2 Na2 Si 132.7(3) 5_665 3_665 ?
OC2 Na2 Si 75.74(18) 3_665 3_665 ?
OC1 Na2 Si 95.6(10) 2_664 3_665 ?
C2 Na2 Si 104.98(15) 1_665 3_665 ?
C1 Na2 Si 106.10(12) 1_665 3_665 ?
O4 Na2 Si 139.40(18) 5_666 3_665 ?
Al Na2 Si 146.11(14) 5_665 3_665 ?
OC2 Na2 Si 75.3(6) 2_665 2_665 ?
OC1 Na2 Si 97.3(6) 5_665 2_665 ?
O1 Na2 Si 28.06(19) 2_665 2_665 ?
O4 Na2 Si 110.7(2) 2_665 2_665 ?
O3 Na2 Si 71.67(19) 2_665 2_665 ?
OC1 Na2 Si 125.4(7) 3_665 2_665 ?
OC2 Na2 Si 113.7(4) 5_665 2_665 ?
OC2 Na2 Si 148.0(5) 3_665 2_665 ?
OC1 Na2 Si 152.1(11) 2_664 2_665 ?
C2 Na2 Si 130.7(7) 1_665 2_665 ?
C1 Na2 Si 112.2(10) 1_665 2_665 ?
O4 Na2 Si 29.72(15) 5_666 2_665 ?
Al Na2 Si 55.16(12) 5_665 2_665 ?
Si Na2 Si 109.80(13) 3_665 2_665 ?
OC2 Na2 Al 75.5(6) 2_665 2_665 ?
OC1 Na2 Al 125.8(7) 5_665 2_665 ?
O1 Na2 Al 29.18(19) 2_665 2_665 ?
O4 Na2 Al 69.7(2) 2_665 2_665 ?
O3 Na2 Al 109.5(2) 2_665 2_665 ?
OC1 Na2 Al 96.7(6) 3_665 2_665 ?
OC2 Na2 Al 148.4(5) 5_665 2_665 ?
OC2 Na2 Al 112.6(4) 3_665 2_665 ?
OC1 Na2 Al 150.4(10) 2_664 2_665 ?
C2 Na2 Al 130.3(7) 1_665 2_665 ?
C1 Na2 Al 112.0(10) 1_665 2_665 ?
O4 Na2 Al 86.04(16) 5_666 2_665 ?
Al Na2 Al 109.54(14) 5_665 2_665 ?
Si Na2 Al 55.00(12) 3_665 2_665 ?
Si Na2 Al 56.74(10) 2_665 2_665 ?
OC2 Na2 Si 154.6(10) 2_665 2_664 ?
OC1 Na2 Si 110.4(5) 5_665 2_664 ?
O1 Na2 Si 102.8(2) 2_665 2_664 ?
O4 Na2 Si 74.49(19) 2_665 2_664 ?
O3 Na2 Si 22.87(18) 2_665 2_664 ?
OC1 Na2 Si 139.8(7) 3_665 2_664 ?
OC2 Na2 Si 92.3(4) 5_665 2_664 ?
OC2 Na2 Si 117.1(6) 3_665 2_664 ?
OC1 Na2 Si 69.5(6) 2_664 2_664 ?
C2 Na2 Si 111.8(8) 1_665 2_664 ?
C1 Na2 Si 131.0(10) 1_665 2_664 ?
O4 Na2 Si 82.72(16) 5_666 2_664 ?
Al Na2 Si 53.10(11) 5_665 2_664 ?
Si Na2 Si 103.60(12) 3_665 2_664 ?
Si Na2 Si 92.78(11) 2_665 2_664 ?
Al Na2 Si 116.94(12) 2_665 2_664 ?
OC2 Na2 Al 152.9(10) 2_665 2_664 ?
OC1 Na2 Al 140.6(7) 5_665 2_664 ?
O1 Na2 Al 102.1(2) 2_665 2_664 ?
O4 Na2 Al 24.24(19) 2_665 2_664 ?
O3 Na2 Al 71.9(2) 2_665 2_664 ?
OC1 Na2 Al 109.5(5) 3_665 2_664 ?
OC2 Na2 Al 117.9(6) 5_665 2_664 ?
OC2 Na2 Al 91.9(4) 3_665 2_664 ?
OC1 Na2 Al 70.0(6) 2_664 2_664 ?
C2 Na2 Al 112.0(8) 1_665 2_664 ?
C1 Na2 Al 130.8(10) 1_665 2_664 ?
O4 Na2 Al 127.21(17) 5_666 2_664 ?
Al Na2 Al 103.99(12) 5_665 2_664 ?
Si Na2 Al 52.17(10) 3_665 2_664 ?
Si Na2 Al 116.77(12) 2_665 2_664 ?
Al Na2 Al 90.87(11) 2_665 2_664 ?
Si Na2 Al 52.46(8) 2_664 2_664 ?
OC2 Na2 Na2 40.2(10) 2_665 6_655 ?
OC1 Na2 Na2 42.7(6) 5_665 6_655 ?
O1 Na2 Na2 75.0(2) 2_665 6_655 ?
O4 Na2 Na2 161.87(19) 2_665 6_655 ?
O3 Na2 Na2 94.7(2) 2_665 6_655 ?
OC1 Na2 Na2 83.2(4) 3_665 6_655 ?
OC2 Na2 Na2 63.0(5) 5_665 6_655 ?
OC2 Na2 Na2 99.0(4) 3_665 6_655 ?
OC1 Na2 Na2 111.7(8) 2_664 6_655 ?
C2 Na2 Na2 75.6(7) 1_665 6_655 ?
C1 Na2 Na2 59.5(8) 1_665 6_655 ?
O4 Na2 Na2 40.06(14) 5_666 6_655 ?
Al Na2 Na2 62.60(13) 5_665 6_655 ?
Si Na2 Na2 138.51(10) 3_665 6_655 ?
Si Na2 Na2 55.24(10) 2_665 6_655 ?
Al Na2 Na2 92.25(11) 2_665 6_655 ?
Si Na2 Na2 114.77(11) 2_664 6_655 ?
Al Na2 Na2 166.48(11) 2_664 6_655 ?
OC2 Na2 Ca2 40.2(10) 2_665 6_655 ?
OC1 Na2 Ca2 42.7(6) 5_665 6_655 ?
O1 Na2 Ca2 75.0(2) 2_665 6_655 ?
O4 Na2 Ca2 161.87(19) 2_665 6_655 ?
O3 Na2 Ca2 94.7(2) 2_665 6_655 ?
OC1 Na2 Ca2 83.2(4) 3_665 6_655 ?
OC2 Na2 Ca2 63.0(5) 5_665 6_655 ?
OC2 Na2 Ca2 99.0(4) 3_665 6_655 ?
OC1 Na2 Ca2 111.7(8) 2_664 6_655 ?
C2 Na2 Ca2 75.6(7) 1_665 6_655 ?
C1 Na2 Ca2 59.5(8) 1_665 6_655 ?
O4 Na2 Ca2 40.06(14) 5_666 6_655 ?
Al Na2 Ca2 62.60(13) 5_665 6_655 ?
Si Na2 Ca2 138.51(10) 3_665 6_655 ?
Si Na2 Ca2 55.24(10) 2_665 6_655 ?
Al Na2 Ca2 92.25(11) 2_665 6_655 ?
Si Na2 Ca2 114.77(11) 2_664 6_655 ?
Al Na2 Ca2 166.48(11) 2_664 6_655 ?
Na2 Na2 Ca2 0.00(8) 6_655 6_655 ?
C2 C1 OC1 81(3) . . ?
C2 C1 OC1 81(3) . 3 ?
OC1 C1 OC1 117.4(15) . 3 ?
C2 C1 OC1 81(3) . 5 ?
OC1 C1 OC1 117.4(15) . 5 ?
OC1 C1 OC1 117.4(15) 3 5 ?
C2 C1 C2 180.00(3) . 2 ?
OC1 C1 C2 99(3) . 2 ?
OC1 C1 C2 99(3) 3 2 ?
OC1 C1 C2 99(3) 5 2 ?
C2 C1 OC2 48.6(14) . 3 ?
OC1 C1 OC2 105(4) . 3 ?
OC1 C1 OC2 32.0(14) 3 3 ?
OC1 C1 OC2 105(4) 5 3 ?
C2 C1 OC2 131.4(14) 2 3 ?
C2 C1 OC2 48.6(14) . 5 ?
OC1 C1 OC2 105(4) . 5 ?
OC1 C1 OC2 105(4) 3 5 ?
OC1 C1 OC2 32.0(14) 5 5 ?
C2 C1 OC2 131.4(14) 2 5 ?
OC2 C1 OC2 81(2) 3 5 ?
C2 C1 OC2 48.6(14) . . ?
OC1 C1 OC2 32.0(14) . . ?
OC1 C1 OC2 105(4) 3 . ?
OC1 C1 OC2 105(4) 5 . ?
C2 C1 OC2 131.4(14) 2 . ?
OC2 C1 OC2 81(2) 3 . ?
OC2 C1 OC2 81(2) 5 . ?
C2 C1 OC2 134.5(13) . 4 ?
OC1 C1 OC2 76(3) . 4 ?
OC1 C1 OC2 145(4) 3 4 ?
OC1 C1 OC2 76(3) 5 4 ?
C2 C1 OC2 45.5(13) 2 4 ?
OC2 C1 OC2 177(3) 3 4 ?
OC2 C1 OC2 101.3(3) 5 4 ?
OC2 C1 OC2 101.3(3) . 4 ?
C2 C1 OC2 134.5(13) . 6 ?
OC1 C1 OC2 76(3) . 6 ?
OC1 C1 OC2 76(3) 3 6 ?
OC1 C1 OC2 145(4) 5 6 ?
C2 C1 OC2 45.5(13) 2 6 ?
OC2 C1 OC2 101.3(3) 3 6 ?
OC2 C1 OC2 177(3) 5 6 ?
OC2 C1 OC2 101.3(3) . 6 ?
OC2 C1 OC2 76(2) 4 6 ?
C2 C1 OC2 134.5(13) . 2 ?
OC1 C1 OC2 145(4) . 2 ?
OC1 C1 OC2 76(3) 3 2 ?
OC1 C1 OC2 76(3) 5 2 ?
C2 C1 OC2 45.5(13) 2 2 ?
OC2 C1 OC2 101.3(3) 3 2 ?
OC2 C1 OC2 101.3(3) 5 2 ?
OC2 C1 OC2 177(3) . 2 ?
OC2 C1 OC2 76(2) 4 2 ?
OC2 C1 OC2 76(2) 6 2 ?
C2 C1 Ca2 77.3(12) . 1_445 ?
OC1 C1 Ca2 158(4) . 1_445 ?
OC1 C1 Ca2 59(2) 3 1_445 ?
OC1 C1 Ca2 59(2) 5 1_445 ?
C2 C1 Ca2 102.7(12) 2 1_445 ?
OC2 C1 Ca2 59.5(14) 3 1_445 ?
OC2 C1 Ca2 59.1(14) 5 1_445 ?
OC2 C1 Ca2 126(3) . 1_445 ?
OC2 C1 Ca2 119.9(17) 4 1_445 ?
OC2 C1 Ca2 120.3(17) 6 1_445 ?
OC2 C1 Ca2 57.2(5) 2 1_445 ?
C2 C1 Na2 77.3(12) . 1_445 ?
OC1 C1 Na2 158(4) . 1_445 ?
OC1 C1 Na2 59(2) 3 1_445 ?
OC1 C1 Na2 59(2) 5 1_445 ?
C2 C1 Na2 102.7(12) 2 1_445 ?
OC2 C1 Na2 59.5(14) 3 1_445 ?
OC2 C1 Na2 59.1(14) 5 1_445 ?
OC2 C1 Na2 126(3) . 1_445 ?
OC2 C1 Na2 119.9(17) 4 1_445 ?
OC2 C1 Na2 120.3(17) 6 1_445 ?
OC2 C1 Na2 57.2(5) 2 1_445 ?
Ca2 C1 Na2 0.0(3) 1_445 1_445 ?
C2 C1 Ca2 77.3(12) . 3_655 ?
OC1 C1 Ca2 59(2) . 3_655 ?
OC1 C1 Ca2 158(4) 3 3_655 ?
OC1 C1 Ca2 59(2) 5 3_655 ?
C2 C1 Ca2 102.7(12) 2 3_655 ?
OC2 C1 Ca2 126(3) 3 3_655 ?
OC2 C1 Ca2 59.5(15) 5 3_655 ?
OC2 C1 Ca2 59.1(14) . 3_655 ?
OC2 C1 Ca2 57.2(5) 4 3_655 ?
OC2 C1 Ca2 119.9(17) 6 3_655 ?
OC2 C1 Ca2 120.3(17) 2 3_655 ?
Ca2 C1 Ca2 115.3(9) 1_445 3_655 ?
Na2 C1 Ca2 115.3(9) 1_445 3_655 ?
C2 C1 Na2 77.3(12) . 3_655 ?
OC1 C1 Na2 59(2) . 3_655 ?
OC1 C1 Na2 158(4) 3 3_655 ?
OC1 C1 Na2 59(2) 5 3_655 ?
C2 C1 Na2 102.7(12) 2 3_655 ?
OC2 C1 Na2 126(3) 3 3_655 ?
OC2 C1 Na2 59.5(15) 5 3_655 ?
OC2 C1 Na2 59.1(14) . 3_655 ?
OC2 C1 Na2 57.2(5) 4 3_655 ?
OC2 C1 Na2 119.9(17) 6 3_655 ?
OC2 C1 Na2 120.3(17) 2 3_655 ?
Ca2 C1 Na2 115.3(9) 1_445 3_655 ?
Na2 C1 Na2 115.3(9) 1_445 3_655 ?
Ca2 C1 Na2 0.00(14) 3_655 3_655 ?
C2 C1 Na2 77.3(12) . 5_565 ?
OC1 C1 Na2 59(2) . 5_565 ?
OC1 C1 Na2 59(2) 3 5_565 ?
OC1 C1 Na2 158(4) 5 5_565 ?
C2 C1 Na2 102.7(12) 2 5_565 ?
OC2 C1 Na2 59.1(14) 3 5_565 ?
OC2 C1 Na2 126(3) 5 5_565 ?
OC2 C1 Na2 59.5(14) . 5_565 ?
OC2 C1 Na2 120.3(17) 4 5_565 ?
OC2 C1 Na2 57.2(4) 6 5_565 ?
OC2 C1 Na2 119.9(17) 2 5_565 ?
Ca2 C1 Na2 115.3(9) 1_445 5_565 ?
Na2 C1 Na2 115.3(9) 1_445 5_565 ?
Ca2 C1 Na2 115.3(9) 3_655 5_565 ?
Na2 C1 Na2 115.3(9) 3_655 5_565 ?
C2 C1 Ca2 77.3(12) . 5_565 ?
OC1 C1 Ca2 59(2) . 5_565 ?
OC1 C1 Ca2 59(2) 3 5_565 ?
OC1 C1 Ca2 158(4) 5 5_565 ?
C2 C1 Ca2 102.7(12) 2 5_565 ?
OC2 C1 Ca2 59.1(14) 3 5_565 ?
OC2 C1 Ca2 126(3) 5 5_565 ?
OC2 C1 Ca2 59.5(14) . 5_565 ?
OC2 C1 Ca2 120.3(17) 4 5_565 ?
OC2 C1 Ca2 57.2(4) 6 5_565 ?
OC2 C1 Ca2 119.9(17) 2 5_565 ?
Ca2 C1 Ca2 115.3(9) 1_445 5_565 ?
Na2 C1 Ca2 115.3(9) 1_445 5_565 ?
Ca2 C1 Ca2 115.3(9) 3_655 5_565 ?
Na2 C1 Ca2 115.3(9) 3_655 5_565 ?
Na2 C1 Ca2 0.00(17) 5_565 5_565 ?
OC2 OC1 C1 100(3) . . ?
OC2 OC1 C2 58.2(16) . . ?
C1 OC1 C2 42(3) . . ?
OC2 OC1 Ca2 81(5) . 3_655 ?
C1 OC1 Ca2 93(2) . 3_655 ?
C2 OC1 Ca2 85.8(17) . 3_655 ?
OC2 OC1 Na2 81(5) . 3_655 ?
C1 OC1 Na2 93(2) . 3_655 ?
C2 OC1 Na2 85.8(17) . 3_655 ?
Ca2 OC1 Na2 0.00(16) 3_655 3_655 ?
OC2 OC1 Ca2 80(5) . 5_565 ?
C1 OC1 Ca2 92(2) . 5_565 ?
C2 OC1 Ca2 85.2(17) . 5_565 ?
Ca2 OC1 Ca2 161.1(13) 3_655 5_565 ?
Na2 OC1 Ca2 161.1(13) 3_655 5_565 ?
OC2 OC1 Na2 80(5) . 5_565 ?
C1 OC1 Na2 92(2) . 5_565 ?
C2 OC1 Na2 85.2(17) . 5_565 ?
Ca2 OC1 Na2 161.1(13) 3_655 5_565 ?
Na2 OC1 Na2 161.1(13) 3_655 5_565 ?
Ca2 OC1 Na2 0.00(17) 5_565 5_565 ?
OC2 OC1 Na2 146.0(9) . 2_665 ?
C1 OC1 Na2 114(3) . 2_665 ?
C2 OC1 Na2 155.7(15) . 2_665 ?
Ca2 OC1 Na2 97.8(14) 3_655 2_665 ?
Na2 OC1 Na2 97.8(14) 3_655 2_665 ?
Ca2 OC1 Na2 97.3(13) 5_565 2_665 ?
Na2 OC1 Na2 97.3(13) 5_565 2_665 ?
OC2 OC1 Ca2 146.0(9) . 2_665 ?
C1 OC1 Ca2 114(3) . 2_665 ?
C2 OC1 Ca2 155.7(15) . 2_665 ?
Ca2 OC1 Ca2 97.8(14) 3_655 2_665 ?
Na2 OC1 Ca2 97.8(14) 3_655 2_665 ?
Ca2 OC1 Ca2 97.3(13) 5_565 2_665 ?
Na2 OC1 Ca2 97.3(13) 5_565 2_665 ?
Na2 OC1 Ca2 0.0(2) 2_665 2_665 ?
OC2 OC1 Ca2 24.7(6) . 2_664 ?
C1 OC1 Ca2 125(3) . 2_664 ?
C2 OC1 Ca2 83.0(16) . 2_664 ?
Ca2 OC1 Ca2 81.3(9) 3_655 2_664 ?
Na2 OC1 Ca2 81.3(9) 3_655 2_664 ?
Ca2 OC1 Ca2 81.1(9) 5_565 2_664 ?
Na2 OC1 Ca2 81.1(9) 5_565 2_664 ?
Na2 OC1 Ca2 121.3(4) 2_665 2_664 ?
Ca2 OC1 Ca2 121.3(4) 2_665 2_664 ?
C1 C2 OC2 95(2) . 3 ?
C1 C2 OC2 95(2) . . ?
OC2 C2 OC2 119.3(6) 3 . ?
C1 C2 OC2 95(2) . 5 ?
OC2 C2 OC2 119.3(6) 3 5 ?
OC2 C2 OC2 119.3(6) . 5 ?
C1 C2 C1 180.00(5) . 2_554 ?
OC2 C2 C1 85(2) 3 2_554 ?
OC2 C2 C1 85(2) . 2_554 ?
OC2 C2 C1 85(2) 5 2_554 ?
C1 C2 OC1 57.4(14) . . ?
OC2 C2 OC1 118(3) 3 . ?
OC2 C2 OC1 37.5(9) . . ?
OC2 C2 OC1 118(3) 5 . ?
C1 C2 OC1 122.6(14) 2_554 . ?
C1 C2 OC1 57.4(14) . 5 ?
OC2 C2 OC1 118(3) 3 5 ?
OC2 C2 OC1 118(3) . 5 ?
OC2 C2 OC1 37.5(9) 5 5 ?
C1 C2 OC1 122.6(14) 2_554 5 ?
OC1 C2 OC1 93.8(19) . 5 ?
C1 C2 OC1 57.4(14) . 3 ?
OC2 C2 OC1 37.5(9) 3 3 ?
OC2 C2 OC1 118(3) . 3 ?
OC2 C2 OC1 118(3) 5 3 ?
C1 C2 OC1 122.6(14) 2_554 3 ?
OC1 C2 OC1 93.8(19) . 3 ?
OC1 C2 OC1 93.8(19) 5 3 ?
C1 C2 Ca2 80.4(9) . 3_655 ?
OC2 C2 Ca2 175(3) 3 3_655 ?
OC2 C2 Ca2 61.3(18) . 3_655 ?
OC2 C2 Ca2 61.8(18) 5 3_655 ?
C1 C2 Ca2 99.6(9) 2_554 3_655 ?
OC1 C2 Ca2 59.4(17) . 3_655 ?
OC1 C2 Ca2 60.0(17) 5 3_655 ?
OC1 C2 Ca2 138(2) 3 3_655 ?
C1 C2 Na2 80.4(9) . 3_655 ?
OC2 C2 Na2 175(3) 3 3_655 ?
OC2 C2 Na2 61.3(18) . 3_655 ?
OC2 C2 Na2 61.8(18) 5 3_655 ?
C1 C2 Na2 99.6(9) 2_554 3_655 ?
OC1 C2 Na2 59.4(17) . 3_655 ?
OC1 C2 Na2 60.0(17) 5 3_655 ?
OC1 C2 Na2 138(2) 3 3_655 ?
Ca2 C2 Na2 0.0(2) 3_655 3_655 ?
C1 C2 Na2 80.4(9) . 1_445 ?
OC2 C2 Na2 61.8(18) 3 1_445 ?
OC2 C2 Na2 175(3) . 1_445 ?
OC2 C2 Na2 61.3(18) 5 1_445 ?
C1 C2 Na2 99.6(9) 2_554 1_445 ?
OC1 C2 Na2 138(2) . 1_445 ?
OC1 C2 Na2 59.4(17) 5 1_445 ?
OC1 C2 Na2 60.0(17) 3 1_445 ?
Ca2 C2 Na2 117.3(5) 3_655 1_445 ?
Na2 C2 Na2 117.3(5) 3_655 1_445 ?
C1 C2 Ca2 80.4(9) . 1_445 ?
OC2 C2 Ca2 61.8(18) 3 1_445 ?
OC2 C2 Ca2 175(3) . 1_445 ?
OC2 C2 Ca2 61.3(18) 5 1_445 ?
C1 C2 Ca2 99.6(9) 2_554 1_445 ?
OC1 C2 Ca2 138(2) . 1_445 ?
OC1 C2 Ca2 59.4(17) 5 1_445 ?
OC1 C2 Ca2 60.0(17) 3 1_445 ?
Ca2 C2 Ca2 117.3(5) 3_655 1_445 ?
Na2 C2 Ca2 117.3(5) 3_655 1_445 ?
Na2 C2 Ca2 0.0(2) 1_445 1_445 ?
C1 C2 Ca2 80.4(9) . 5_565 ?
OC2 C2 Ca2 61.3(18) 3 5_565 ?
OC2 C2 Ca2 61.8(18) . 5_565 ?
OC2 C2 Ca2 175(3) 5 5_565 ?
C1 C2 Ca2 99.6(9) 2_554 5_565 ?
OC1 C2 Ca2 60.0(17) . 5_565 ?
OC1 C2 Ca2 138(2) 5 5_565 ?
OC1 C2 Ca2 59.4(17) 3 5_565 ?
Ca2 C2 Ca2 117.3(5) 3_655 5_565 ?
Na2 C2 Ca2 117.3(5) 3_655 5_565 ?
Na2 C2 Ca2 117.3(5) 1_445 5_565 ?
Ca2 C2 Ca2 117.3(5) 1_445 5_565 ?
C1 C2 Na2 80.4(9) . 5_565 ?
OC2 C2 Na2 61.3(18) 3 5_565 ?
OC2 C2 Na2 61.8(18) . 5_565 ?
OC2 C2 Na2 175(3) 5 5_565 ?
C1 C2 Na2 99.6(9) 2_554 5_565 ?
OC1 C2 Na2 60.0(17) . 5_565 ?
OC1 C2 Na2 138(2) 5 5_565 ?
OC1 C2 Na2 59.4(17) 3 5_565 ?
Ca2 C2 Na2 117.3(5) 3_655 5_565 ?
Na2 C2 Na2 117.3(5) 3_655 5_565 ?
Na2 C2 Na2 117.3(5) 1_445 5_565 ?
Ca2 C2 Na2 117.3(5) 1_445 5_565 ?
Ca2 C2 Na2 0.00(17) 5_565 5_565 ?
OC1 OC2 C2 84(2) . . ?
OC1 OC2 C1 48(2) . . ?
C2 OC2 C1 36.5(18) . . ?
OC1 OC2 C1 133.7(19) . 2_554 ?
C2 OC2 C1 49.5(19) . 2_554 ?
C1 OC2 C1 85.9(3) . 2_554 ?
OC1 OC2 Na2 145.5(9) . 2_664 ?
C2 OC2 Na2 130(2) . 2_664 ?
C1 OC2 Na2 166.7(15) . 2_664 ?
C1 OC2 Na2 80.8(13) 2_554 2_664 ?
OC1 OC2 Ca2 145.5(9) . 2_664 ?
C2 OC2 Ca2 130(2) . 2_664 ?
C1 OC2 Ca2 166.7(15) . 2_664 ?
C1 OC2 Ca2 80.8(13) 2_554 2_664 ?
Na2 OC2 Ca2 0.0(2) 2_664 2_664 ?
OC1 OC2 Na2 76(5) . 3_655 ?
C2 OC2 Na2 89.4(18) . 3_655 ?
C1 OC2 Na2 81.4(13) . 3_655 ?
C1 OC2 Na2 100.0(15) 2_554 3_655 ?
Na2 OC2 Na2 101.2(12) 2_664 3_655 ?
Ca2 OC2 Na2 101.2(12) 2_664 3_655 ?
OC1 OC2 Ca2 76(5) . 3_655 ?
C2 OC2 Ca2 89.4(18) . 3_655 ?
C1 OC2 Ca2 81.4(13) . 3_655 ?
C1 OC2 Ca2 100.0(15) 2_554 3_655 ?
Na2 OC2 Ca2 101.2(12) 2_664 3_655 ?
Ca2 OC2 Ca2 101.2(12) 2_664 3_655 ?
Na2 OC2 Ca2 0.0(2) 3_655 3_655 ?
OC1 OC2 Na2 76(5) . 5_565 ?
C2 OC2 Na2 88.9(18) . 5_565 ?
C1 OC2 Na2 81.0(12) . 5_565 ?
C1 OC2 Na2 99.6(15) 2_554 5_565 ?
Na2 OC2 Na2 100.8(12) 2_664 5_565 ?
Ca2 OC2 Na2 100.8(12) 2_664 5_565 ?
Na2 OC2 Na2 152.5(10) 3_655 5_565 ?
Ca2 OC2 Na2 152.5(10) 3_655 5_565 ?
OC1 OC2 Ca2 76(5) . 5_565 ?
C2 OC2 Ca2 88.9(18) . 5_565 ?
C1 OC2 Ca2 81.0(12) . 5_565 ?
C1 OC2 Ca2 99.6(15) 2_554 5_565 ?
Na2 OC2 Ca2 100.8(12) 2_664 5_565 ?
Ca2 OC2 Ca2 100.8(12) 2_664 5_565 ?
Na2 OC2 Ca2 152.5(10) 3_655 5_565 ?
Ca2 OC2 Ca2 152.5(10) 3_655 5_565 ?
Na2 OC2 Ca2 0.00(4) 5_565 5_565 ?
OW OW OW 60.000(3) 3_665 5_565 ?
OW OW Na1 77.4(5) 3_665 2_665 ?
OW OW Na1 77.4(5) 5_565 2_665 ?
OW OW Na1 80.2(4) 3_665 2_664 ?
OW OW Na1 80.2(4) 5_565 2_664 ?
Na1 OW Na1 154.1(9) 2_665 2_664 ?
 
_diffrn_measured_fraction_theta_max    0.538
_diffrn_reflns_theta_full              31.92
_diffrn_measured_fraction_theta_full   0.538
_refine_diff_density_max    0.885
_refine_diff_density_min   -0.718
_refine_diff_density_rms    0.134
