 
data_cancr_x1_p25d-3
 
_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                    12.514(9)
_cell_length_b                    12.514(9)
_cell_length_c                    5.034(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 120.00
_cell_volume                      682.7(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     2.546
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              517
_exptl_absorpt_coefficient_mu     0.897
_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             2034
_diffrn_reflns_av_R_equivalents   0.0936
_diffrn_reflns_av_sigmaI/netI     0.0757
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        9
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -7
_diffrn_reflns_limit_l_max        6
_diffrn_reflns_theta_min          3.76
_diffrn_reflns_theta_max          32.03
_reflns_number_total              771
_reflns_number_gt                 356
_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(5)
_refine_ls_number_reflns          771
_refine_ls_number_parameters      45
_refine_ls_number_restraints      3
_refine_ls_R_factor_all           0.1696
_refine_ls_R_factor_gt            0.0656
_refine_ls_wR_factor_ref          0.0946
_refine_ls_wR_factor_gt           0.0809
_refine_ls_goodness_of_fit_ref    1.095
_refine_ls_restrained_S_all       1.096
_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 0.0829(2) 0.4109(2) 0.7342(6) 0.0105(7) Uiso 1 1 d . . .
Al Al 0.3372(2) 0.4121(3) 0.7356(7) 0.0112(7) Uiso 1 1 d . . .
O1 O 0.2004(6) 0.4006(7) 0.6350(11) 0.0170(17) Uiso 1 1 d . . .
O2 O 0.1180(5) 0.5533(6) 0.7015(12) 0.0215(19) Uiso 1 1 d . . .
O3 O 0.0484(6) 0.3620(6) 0.0352(12) 0.013(2) Uiso 1 1 d . . .
O4 O 0.3183(6) 0.3535(6) 0.0543(13) 0.015(2) Uiso 1 1 d . . .
Na1 Na 0.6667 0.3333 0.1102(12) 0.040(2) Uiso 0.96 3 d SP . .
Na2 Na 0.8743(3) 0.7508(3) 0.7784(5) 0.0316(11) Uiso 0.854 1 d P . .
Ca2 Ca 0.8743(3) 0.7508(3) 0.7784(5) 0.0316(11) Uiso 0.146 1 d P . .
C1 C 0.0000 0.0000 0.899(12) 0.028(9) Uiso 0.421 3 d SPD . .
OC1 O 0.058(2) 0.1200(6) 0.886(6) 0.052(5) Uiso 0.421 1 d PD . .
C2 C 0.0000 0.0000 0.677(8) 0.028(9) Uiso 0.459 3 d SPD . .
OC2 O 0.0626(17) 0.1203(5) 0.671(4) 0.052(5) Uiso 0.459 1 d PD . .
OW O 0.305(3) 0.6140(18) 0.178(4) 0.056(8) 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 1.610(6) 1_556 ?
Si O1 1.618(7) . ?
Si O2 1.617(7) . ?
Si O4 1.622(7) 6 ?
Si Ca2 3.200(5) 5_565 ?
Si Na2 3.200(5) 5_565 ?
Si Na1 3.229(4) 2_665 ?
Si Na2 3.275(5) 2_664 ?
Si Ca2 3.275(5) 2_664 ?
Si Ca2 3.601(4) 2_665 ?
Al O2 1.713(7) 3_665 ?
Al O1 1.721(7) . ?
Al O4 1.731(7) 1_556 ?
Al O3 1.736(8) 4 ?
Al Ca2 3.212(5) 3_655 ?
Al Na2 3.212(5) 3_655 ?
Al Na1 3.272(4) 2_665 ?
Al Na2 3.326(5) 2_664 ?
Al Ca2 3.326(5) 2_664 ?
Al Ca2 3.638(5) 2_665 ?
O1 Ca2 2.432(7) 2_664 ?
O1 Na2 2.432(7) 2_664 ?
O1 Na1 2.886(7) 2_665 ?
O2 Al 1.713(7) 5_565 ?
O2 Na1 2.380(6) 2_665 ?
O3 Si 1.610(6) 1_554 ?
O3 Al 1.736(8) 6_554 ?
O3 Ca2 2.406(7) 2_664 ?
O3 Na2 2.406(7) 2_664 ?
O3 Ca2 2.947(8) 5_564 ?
O3 Na2 2.947(8) 5_564 ?
O4 Si 1.622(7) 4_554 ?
O4 Al 1.731(7) 1_554 ?
O4 Ca2 2.375(7) 2_664 ?
O4 Na2 2.375(7) 2_664 ?
O4 Ca2 2.910(7) 3_654 ?
O4 Na2 2.910(7) 3_654 ?
Na1 OW 2.250(19) 6_654 ?
Na1 OW 2.250(19) 4_554 ?
Na1 OW 2.250(19) 2_664 ?
Na1 O2 2.380(6) 2_664 ?
Na1 O2 2.380(6) 6_654 ?
Na1 O2 2.380(6) 4_554 ?
Na1 O1 2.886(7) 6_654 ?
Na1 O1 2.886(7) 2_664 ?
Na1 O1 2.886(7) 4_554 ?
Na1 OW 2.915(19) 6_655 ?
Na1 OW 2.915(19) 2_665 ?
Na1 OW 2.915(19) 4 ?
Na1 Si 3.229(4) 6_654 ?
Na1 Si 3.229(4) 2_664 ?
Na1 Si 3.229(4) 4_554 ?
Na1 Al 3.272(4) 6_654 ?
Na1 Al 3.272(4) 4_554 ?
Na1 Al 3.272(4) 2_664 ?
Na2 OC2 2.38(2) 5_665 ?
Na2 O4 2.375(7) 2_665 ?
Na2 OC1 2.38(3) 3_665 ?
Na2 O3 2.406(7) 2_665 ?
Na2 OC1 2.42(3) 2_664 ?
Na2 OC2 2.422(16) 2_665 ?
Na2 OC1 2.43(3) 5_665 ?
Na2 OC2 2.42(2) 3_665 ?
Na2 O1 2.432(7) 2_665 ?
Na2 C2 2.749(9) 1_665 ?
Na2 C1 2.769(14) 1_665 ?
Na2 O4 2.910(8) 5_666 ?
Na2 O3 2.947(8) 3_666 ?
Na2 Si 3.200(5) 3_665 ?
Na2 Al 3.212(5) 5_665 ?
Na2 Si 3.275(5) 2_665 ?
Na2 Al 3.326(5) 2_665 ?
Na2 Na2 3.692(3) 6_655 ?
Na2 Ca2 3.692(3) 6_655 ?
Na2 Ca2 3.692(3) 4_564 ?
C1 C2 1.12(6) . ?
C1 OC1 1.302(5) . ?
C1 OC1 1.302(5) 3 ?
C1 OC1 1.302(5) 5 ?
C1 C2 1.40(6) 2 ?
C1 OC2 1.74(4) 3 ?
C1 OC2 1.74(4) 5 ?
C1 OC2 1.74(4) . ?
C1 OC2 1.89(5) 4 ?
C1 OC2 1.89(5) 6 ?
C1 OC2 1.89(5) 2 ?
C1 Ca2 2.769(13) 1_445 ?
C1 Na2 2.769(13) 1_445 ?
C1 Ca2 2.769(13) 3_655 ?
C1 Na2 2.769(13) 3_655 ?
C1 Na2 2.769(13) 5_565 ?
C1 Ca2 2.769(13) 5_565 ?
OC1 OC2 1.08(2) . ?
OC1 C2 1.67(3) . ?
OC1 Ca2 2.38(3) 5_565 ?
OC1 Na2 2.38(3) 5_565 ?
OC1 Na2 2.42(3) 2_665 ?
OC1 Ca2 2.42(3) 2_665 ?
OC1 Na2 2.43(3) 3_655 ?
OC1 Ca2 2.43(3) 3_655 ?
C2 OC2 1.304(5) . ?
C2 OC2 1.304(5) 5 ?
C2 OC2 1.304(5) 3 ?
C2 C1 1.40(6) 2_554 ?
C2 OC1 1.67(3) 5 ?
C2 OC1 1.67(3) 3 ?
C2 Ca2 2.749(8) 3_655 ?
C2 Na2 2.749(8) 3_655 ?
C2 Na2 2.749(8) 1_445 ?
C2 Ca2 2.749(8) 1_445 ?
C2 Na2 2.749(8) 5_565 ?
C2 Ca2 2.749(8) 5_565 ?
OC2 C1 1.89(5) 2_554 ?
OC2 Ca2 2.38(2) 3_655 ?
OC2 Na2 2.38(2) 3_655 ?
OC2 Na2 2.422(16) 2_664 ?
OC2 Ca2 2.422(16) 2_664 ?
OC2 Na2 2.42(2) 5_565 ?
OC2 Ca2 2.42(2) 5_565 ?
OW OW 0.99(3) 3_665 ?
OW OW 0.99(3) 5_565 ?
OW Na1 2.250(19) 2_665 ?
OW Na1 2.915(19) 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 110.0(4) 1_556 . ?
O3 Si O2 112.8(4) 1_556 . ?
O1 Si O2 107.4(4) . . ?
O3 Si O4 106.2(4) 1_556 6 ?
O1 Si O4 108.1(3) . 6 ?
O2 Si O4 112.2(3) . 6 ?
O3 Si Ca2 66.3(3) 1_556 5_565 ?
O1 Si Ca2 101.1(3) . 5_565 ?
O2 Si Ca2 149.2(3) . 5_565 ?
O4 Si Ca2 45.9(3) 6 5_565 ?
O3 Si Na2 66.3(3) 1_556 5_565 ?
O1 Si Na2 101.1(3) . 5_565 ?
O2 Si Na2 149.2(3) . 5_565 ?
O4 Si Na2 45.9(3) 6 5_565 ?
Ca2 Si Na2 0.00(17) 5_565 5_565 ?
O3 Si Na1 120.1(3) 1_556 2_665 ?
O1 Si Na1 63.2(3) . 2_665 ?
O2 Si Na1 45.1(2) . 2_665 ?
O4 Si Na1 133.3(3) 6 2_665 ?
Ca2 Si Na1 163.99(12) 5_565 2_665 ?
Na2 Si Na1 163.99(12) 5_565 2_665 ?
O3 Si Na2 121.4(3) 1_556 2_664 ?
O1 Si Na2 45.5(2) . 2_664 ?
O2 Si Na2 124.8(3) . 2_664 ?
O4 Si Na2 62.6(3) 6 2_664 ?
Ca2 Si Na2 69.52(12) 5_565 2_664 ?
Na2 Si Na2 69.52(12) 5_565 2_664 ?
Na1 Si Na2 95.70(13) 2_665 2_664 ?
O3 Si Ca2 121.4(3) 1_556 2_664 ?
O1 Si Ca2 45.5(2) . 2_664 ?
O2 Si Ca2 124.8(3) . 2_664 ?
O4 Si Ca2 62.6(3) 6 2_664 ?
Ca2 Si Ca2 69.52(12) 5_565 2_664 ?
Na2 Si Ca2 69.52(12) 5_565 2_664 ?
Na1 Si Ca2 95.70(13) 2_665 2_664 ?
Na2 Si Ca2 0.00(11) 2_664 2_664 ?
O3 Si Ca2 32.6(3) 1_556 2_665 ?
O1 Si Ca2 78.1(2) . 2_665 ?
O2 Si Ca2 131.4(3) . 2_665 ?
O4 Si Ca2 111.2(3) 6 2_665 ?
Ca2 Si Ca2 65.46(10) 5_565 2_665 ?
Na2 Si Ca2 65.46(10) 5_565 2_665 ?
Na1 Si Ca2 111.14(14) 2_665 2_665 ?
Na2 Si Ca2 94.02(12) 2_664 2_665 ?
Ca2 Si Ca2 94.02(12) 2_664 2_665 ?
O2 Al O1 105.7(3) 3_665 . ?
O2 Al O4 115.4(4) 3_665 1_556 ?
O1 Al O4 108.6(4) . 1_556 ?
O2 Al O3 113.9(3) 3_665 4 ?
O1 Al O3 107.0(3) . 4 ?
O4 Al O3 105.8(4) 1_556 4 ?
O2 Al Ca2 153.2(2) 3_665 3_655 ?
O1 Al Ca2 99.1(3) . 3_655 ?
O4 Al Ca2 64.2(2) 1_556 3_655 ?
O3 Al Ca2 47.4(2) 4 3_655 ?
O2 Al Na2 153.2(2) 3_665 3_655 ?
O1 Al Na2 99.1(3) . 3_655 ?
O4 Al Na2 64.2(2) 1_556 3_655 ?
O3 Al Na2 47.4(2) 4 3_655 ?
Ca2 Al Na2 0.00(10) 3_655 3_655 ?
O2 Al Na1 44.7(2) 3_665 2_665 ?
O1 Al Na1 61.7(2) . 2_665 ?
O4 Al Na1 121.8(3) 1_556 2_665 ?
O3 Al Na1 132.4(3) 4 2_665 ?
Ca2 Al Na1 160.69(12) 3_655 2_665 ?
Na2 Al Na1 160.69(12) 3_655 2_665 ?
O2 Al Na2 124.2(3) 3_665 2_664 ?
O1 Al Na2 44.9(2) . 2_664 ?
O4 Al Na2 118.9(3) 1_556 2_664 ?
O3 Al Na2 62.2(2) 4 2_664 ?
Ca2 Al Na2 68.74(12) 3_655 2_664 ?
Na2 Al Na2 68.74(12) 3_655 2_664 ?
Na1 Al Na2 93.92(12) 2_665 2_664 ?
O2 Al Ca2 124.2(3) 3_665 2_664 ?
O1 Al Ca2 44.9(2) . 2_664 ?
O4 Al Ca2 118.9(3) 1_556 2_664 ?
O3 Al Ca2 62.2(2) 4 2_664 ?
Ca2 Al Ca2 68.74(12) 3_655 2_664 ?
Na2 Al Ca2 68.74(12) 3_655 2_664 ?
Na1 Al Ca2 93.92(12) 2_665 2_664 ?
Na2 Al Ca2 0.0(2) 2_664 2_664 ?
O2 Al Ca2 130.7(3) 3_665 2_665 ?
O1 Al Ca2 76.1(2) . 2_665 ?
O4 Al Ca2 32.8(2) 1_556 2_665 ?
O3 Al Ca2 112.2(3) 4 2_665 ?
Ca2 Al Ca2 64.89(10) 3_655 2_665 ?
Na2 Al Ca2 64.89(10) 3_655 2_665 ?
Na1 Al Ca2 109.24(14) 2_665 2_665 ?
Na2 Al Ca2 92.48(11) 2_664 2_665 ?
Ca2 Al Ca2 92.48(11) 2_664 2_665 ?
Si O1 Al 143.9(3) . . ?
Si O1 Ca2 106.2(3) . 2_664 ?
Al O1 Ca2 105.1(3) . 2_664 ?
Si O1 Na2 106.2(3) . 2_664 ?
Al O1 Na2 105.1(3) . 2_664 ?
Ca2 O1 Na2 0.00(16) 2_664 2_664 ?
Si O1 Na1 86.8(3) . 2_665 ?
Al O1 Na1 86.6(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 148.3(4) . 5_565 ?
Si O2 Na1 106.2(3) . 2_665 ?
Al O2 Na1 105.0(3) 5_565 2_665 ?
Si O3 Al 131.3(5) 1_554 6_554 ?
Si O3 Ca2 126.3(4) 1_554 2_664 ?
Al O3 Ca2 100.4(3) 6_554 2_664 ?
Si O3 Na2 126.3(4) 1_554 2_664 ?
Al O3 Na2 100.4(3) 6_554 2_664 ?
Ca2 O3 Na2 0.00(16) 2_664 2_664 ?
Si O3 Ca2 83.7(3) 1_554 5_564 ?
Al O3 Ca2 86.4(3) 6_554 5_564 ?
Ca2 O3 Ca2 86.6(2) 2_664 5_564 ?
Na2 O3 Ca2 86.6(2) 2_664 5_564 ?
Si O3 Na2 83.7(3) 1_554 5_564 ?
Al O3 Na2 86.4(3) 6_554 5_564 ?
Ca2 O3 Na2 86.6(2) 2_664 5_564 ?
Na2 O3 Na2 86.6(2) 2_664 5_564 ?
Ca2 O3 Na2 0.0(2) 5_564 5_564 ?
Si O4 Al 129.9(5) 4_554 1_554 ?
Si O4 Ca2 104.8(3) 4_554 2_664 ?
Al O4 Ca2 124.0(4) 1_554 2_664 ?
Si O4 Na2 104.8(3) 4_554 2_664 ?
Al O4 Na2 124.0(4) 1_554 2_664 ?
Ca2 O4 Na2 0.0(3) 2_664 2_664 ?
Si O4 Ca2 87.7(3) 4_554 3_654 ?
Al O4 Ca2 83.5(3) 1_554 3_654 ?
Ca2 O4 Ca2 88.0(2) 2_664 3_654 ?
Na2 O4 Ca2 88.0(2) 2_664 3_654 ?
Si O4 Na2 87.7(3) 4_554 3_654 ?
Al O4 Na2 83.5(3) 1_554 3_654 ?
Ca2 O4 Na2 88.0(2) 2_664 3_654 ?
Na2 O4 Na2 88.0(2) 2_664 3_654 ?
Ca2 O4 Na2 0.00(16) 3_654 3_654 ?
OW Na1 OW 25.4(9) 6_654 4_554 ?
OW Na1 OW 25.4(9) 6_654 2_664 ?
OW Na1 OW 25.4(9) 4_554 2_664 ?
OW Na1 O2 94.4(10) 6_654 2_664 ?
OW Na1 O2 115.8(5) 4_554 2_664 ?
OW Na1 O2 92.7(9) 2_664 2_664 ?
OW Na1 O2 92.7(9) 6_654 6_654 ?
OW Na1 O2 94.4(10) 4_554 6_654 ?
OW Na1 O2 115.8(5) 2_664 6_654 ?
O2 Na1 O2 116.36(12) 2_664 6_654 ?
OW Na1 O2 115.8(5) 6_654 4_554 ?
OW Na1 O2 92.7(9) 4_554 4_554 ?
OW Na1 O2 94.4(10) 2_664 4_554 ?
O2 Na1 O2 116.36(12) 2_664 4_554 ?
O2 Na1 O2 116.36(13) 6_654 4_554 ?
OW Na1 O1 77.8(5) 6_654 6_654 ?
OW Na1 O1 100.2(10) 4_554 6_654 ?
OW Na1 O1 99.2(10) 2_664 6_654 ?
O2 Na1 O1 61.8(2) 2_664 6_654 ?
O2 Na1 O1 58.4(2) 6_654 6_654 ?
O2 Na1 O1 166.3(3) 4_554 6_654 ?
OW Na1 O1 100.2(10) 6_654 2_664 ?
OW Na1 O1 99.2(10) 4_554 2_664 ?
OW Na1 O1 77.8(5) 2_664 2_664 ?
O2 Na1 O1 58.4(2) 2_664 2_664 ?
O2 Na1 O1 166.3(3) 6_654 2_664 ?
O2 Na1 O1 61.8(2) 4_554 2_664 ?
O1 Na1 O1 119.81(3) 6_654 2_664 ?
OW Na1 O1 99.2(10) 6_654 4_554 ?
OW Na1 O1 77.8(5) 4_554 4_554 ?
OW Na1 O1 100.2(10) 2_664 4_554 ?
O2 Na1 O1 166.3(3) 2_664 4_554 ?
O2 Na1 O1 61.8(2) 6_654 4_554 ?
O2 Na1 O1 58.4(2) 4_554 4_554 ?
O1 Na1 O1 119.81(3) 6_654 4_554 ?
O1 Na1 O1 119.81(3) 2_664 4_554 ?
OW Na1 OW 154.0(9) 6_654 6_655 ?
OW Na1 OW 166.7(4) 4_554 6_655 ?
OW Na1 OW 166.7(4) 2_664 6_655 ?
O2 Na1 OW 74.1(8) 2_664 6_655 ?
O2 Na1 OW 72.7(7) 6_654 6_655 ?
O2 Na1 OW 90.1(4) 4_554 6_655 ?
O1 Na1 OW 76.2(4) 6_654 6_655 ?
O1 Na1 OW 93.5(7) 2_664 6_655 ?
O1 Na1 OW 92.8(8) 4_554 6_655 ?
OW Na1 OW 166.7(4) 6_654 2_665 ?
OW Na1 OW 166.7(4) 4_554 2_665 ?
OW Na1 OW 154.0(9) 2_664 2_665 ?
O2 Na1 OW 72.7(7) 2_664 2_665 ?
O2 Na1 OW 90.1(4) 6_654 2_665 ?
O2 Na1 OW 74.1(8) 4_554 2_665 ?
O1 Na1 OW 92.8(8) 6_654 2_665 ?
O1 Na1 OW 76.2(4) 2_664 2_665 ?
O1 Na1 OW 93.5(7) 4_554 2_665 ?
OW Na1 OW 19.5(7) 6_655 2_665 ?
OW Na1 OW 166.7(4) 6_654 4 ?
OW Na1 OW 154.0(9) 4_554 4 ?
OW Na1 OW 166.7(4) 2_664 4 ?
O2 Na1 OW 90.1(4) 2_664 4 ?
O2 Na1 OW 74.1(8) 6_654 4 ?
O2 Na1 OW 72.7(7) 4_554 4 ?
O1 Na1 OW 93.5(7) 6_654 4 ?
O1 Na1 OW 92.8(8) 2_664 4 ?
O1 Na1 OW 76.2(4) 4_554 4 ?
OW Na1 OW 19.5(7) 6_655 4 ?
OW Na1 OW 19.5(7) 2_665 4 ?
OW Na1 Si 88.0(7) 6_654 6_654 ?
OW Na1 Si 101.6(11) 4_554 6_654 ?
OW Na1 Si 113.3(8) 2_664 6_654 ?
O2 Na1 Si 88.52(16) 2_664 6_654 ?
O2 Na1 Si 28.75(15) 6_654 6_654 ?
O2 Na1 Si 142.2(2) 4_554 6_654 ?
O1 Na1 Si 30.02(14) 6_654 6_654 ?
O1 Na1 Si 146.27(18) 2_664 6_654 ?
O1 Na1 Si 90.52(14) 4_554 6_654 ?
OW Na1 Si 68.8(5) 6_655 6_654 ?
OW Na1 Si 88.4(6) 2_665 6_654 ?
OW Na1 Si 79.7(8) 4 6_654 ?
OW Na1 Si 101.6(11) 6_654 2_664 ?
OW Na1 Si 113.3(8) 4_554 2_664 ?
OW Na1 Si 88.0(7) 2_664 2_664 ?
O2 Na1 Si 28.75(15) 2_664 2_664 ?
O2 Na1 Si 142.2(2) 6_654 2_664 ?
O2 Na1 Si 88.52(16) 4_554 2_664 ?
O1 Na1 Si 90.52(14) 6_654 2_664 ?
O1 Na1 Si 30.02(14) 2_664 2_664 ?
O1 Na1 Si 146.27(18) 4_554 2_664 ?
OW Na1 Si 79.7(8) 6_655 2_664 ?
OW Na1 Si 68.8(5) 2_665 2_664 ?
OW Na1 Si 88.4(6) 4 2_664 ?
Si Na1 Si 116.36(8) 6_654 2_664 ?
OW Na1 Si 113.3(8) 6_654 4_554 ?
OW Na1 Si 88.0(7) 4_554 4_554 ?
OW Na1 Si 101.6(11) 2_664 4_554 ?
O2 Na1 Si 142.2(2) 2_664 4_554 ?
O2 Na1 Si 88.52(16) 6_654 4_554 ?
O2 Na1 Si 28.75(15) 4_554 4_554 ?
O1 Na1 Si 146.27(18) 6_654 4_554 ?
O1 Na1 Si 90.52(14) 2_664 4_554 ?
O1 Na1 Si 30.02(14) 4_554 4_554 ?
OW Na1 Si 88.4(6) 6_655 4_554 ?
OW Na1 Si 79.7(8) 2_665 4_554 ?
OW Na1 Si 68.8(5) 4 4_554 ?
Si Na1 Si 116.36(8) 6_654 4_554 ?
Si Na1 Si 116.36(8) 2_664 4_554 ?
OW Na1 Al 88.7(7) 6_654 6_654 ?
OW Na1 Al 114.1(7) 4_554 6_654 ?
OW Na1 Al 100.0(11) 2_664 6_654 ?
O2 Na1 Al 30.39(15) 2_664 6_654 ?
O2 Na1 Al 86.92(16) 6_654 6_654 ?
O2 Na1 Al 143.6(2) 4_554 6_654 ?
O1 Na1 Al 31.67(14) 6_654 6_654 ?
O1 Na1 Al 88.81(15) 2_664 6_654 ?
O1 Na1 Al 147.86(18) 4_554 6_654 ?
OW Na1 Al 69.5(6) 6_655 6_654 ?
OW Na1 Al 78.5(8) 2_665 6_654 ?
OW Na1 Al 89.0(5) 4 6_654 ?
Si Na1 Al 58.47(8) 6_654 6_654 ?
Si Na1 Al 59.05(8) 2_664 6_654 ?
Si Na1 Al 157.7(2) 4_554 6_654 ?
OW Na1 Al 100.0(11) 6_654 4_554 ?
OW Na1 Al 88.7(7) 4_554 4_554 ?
OW Na1 Al 114.1(7) 2_664 4_554 ?
O2 Na1 Al 143.6(2) 2_664 4_554 ?
O2 Na1 Al 30.39(15) 6_654 4_554 ?
O2 Na1 Al 86.92(16) 4_554 4_554 ?
O1 Na1 Al 88.81(15) 6_654 4_554 ?
O1 Na1 Al 147.86(18) 2_664 4_554 ?
O1 Na1 Al 31.67(14) 4_554 4_554 ?
OW Na1 Al 78.5(8) 6_655 4_554 ?
OW Na1 Al 89.0(5) 2_665 4_554 ?
OW Na1 Al 69.5(6) 4 4_554 ?
Si Na1 Al 59.05(8) 6_654 4_554 ?
Si Na1 Al 157.7(2) 2_664 4_554 ?
Si Na1 Al 58.47(8) 4_554 4_554 ?
Al Na1 Al 116.37(8) 6_654 4_554 ?
OW Na1 Al 114.1(7) 6_654 2_664 ?
OW Na1 Al 100.0(10) 4_554 2_664 ?
OW Na1 Al 88.7(7) 2_664 2_664 ?
O2 Na1 Al 86.92(16) 2_664 2_664 ?
O2 Na1 Al 143.6(2) 6_654 2_664 ?
O2 Na1 Al 30.39(15) 4_554 2_664 ?
O1 Na1 Al 147.86(18) 6_654 2_664 ?
O1 Na1 Al 31.67(14) 2_664 2_664 ?
O1 Na1 Al 88.81(15) 4_554 2_664 ?
OW Na1 Al 89.0(5) 6_655 2_664 ?
OW Na1 Al 69.5(6) 2_665 2_664 ?
OW Na1 Al 78.5(8) 4 2_664 ?
Si Na1 Al 157.7(2) 6_654 2_664 ?
Si Na1 Al 58.47(8) 2_664 2_664 ?
Si Na1 Al 59.05(8) 4_554 2_664 ?
Al Na1 Al 116.37(8) 6_654 2_664 ?
Al Na1 Al 116.37(8) 4_554 2_664 ?
OC2 Na2 O4 130.4(5) 5_665 2_665 ?
OC2 Na2 OC1 62.8(3) 5_665 3_665 ?
O4 Na2 OC1 99.9(4) 2_665 3_665 ?
OC2 Na2 O3 89.3(3) 5_665 2_665 ?
O4 Na2 O3 91.8(2) 2_665 2_665 ?
OC1 Na2 O3 150.8(6) 3_665 2_665 ?
OC2 Na2 OC1 46.9(6) 5_665 2_664 ?
O4 Na2 OC1 84.1(6) 2_665 2_664 ?
OC1 Na2 OC1 72.4(6) 3_665 2_664 ?
O3 Na2 OC1 82.5(6) 2_665 2_664 ?
OC2 Na2 OC2 72.4(4) 5_665 2_665 ?
O4 Na2 OC2 131.1(5) 2_665 2_665 ?
OC1 Na2 OC2 46.9(7) 3_665 2_665 ?
O3 Na2 OC2 135.5(5) 2_665 2_665 ?
OC1 Na2 OC2 109.4(4) 2_664 2_665 ?
OC2 Na2 OC1 26.0(6) 5_665 5_665 ?
O4 Na2 OC1 149.5(5) 2_665 5_665 ?
OC1 Na2 OC1 55.9(3) 3_665 5_665 ?
O3 Na2 OC1 102.6(4) 2_665 5_665 ?
OC1 Na2 OC1 71.5(6) 2_664 5_665 ?
OC2 Na2 OC1 47.9(7) 2_665 5_665 ?
OC2 Na2 OC2 56.1(3) 5_665 3_665 ?
O4 Na2 OC2 87.5(3) 2_665 3_665 ?
OC1 Na2 OC2 26.0(6) 3_665 3_665 ?
O3 Na2 OC2 130.3(5) 2_665 3_665 ?
OC1 Na2 OC2 47.9(6) 2_664 3_665 ?
OC2 Na2 OC2 71.6(4) 2_665 3_665 ?
OC1 Na2 OC2 62.7(3) 5_665 3_665 ?
OC2 Na2 O1 137.6(5) 5_665 2_665 ?
O4 Na2 O1 91.9(2) 2_665 2_665 ?
OC1 Na2 O1 114.3(7) 3_665 2_665 ?
O3 Na2 O1 91.7(2) 2_665 2_665 ?
OC1 Na2 O1 172.9(5) 2_664 2_665 ?
OC2 Na2 O1 77.7(4) 2_665 2_665 ?
OC1 Na2 O1 114.0(7) 5_665 2_665 ?
OC2 Na2 O1 138.0(5) 3_665 2_665 ?
OC2 Na2 C2 28.31(16) 5_665 1_665 ?
O4 Na2 C2 112.5(5) 2_665 1_665 ?
OC1 Na2 C2 37.2(7) 3_665 1_665 ?
O3 Na2 C2 113.6(6) 2_665 1_665 ?
OC1 Na2 C2 43.9(9) 2_664 1_665 ?
OC2 Na2 C2 65.5(10) 2_665 1_665 ?
OC1 Na2 C2 37.1(7) 5_665 1_665 ?
OC2 Na2 C2 28.32(15) 3_665 1_665 ?
O1 Na2 C2 143.1(9) 2_665 1_665 ?
OC2 Na2 C1 38.5(9) 5_665 1_665 ?
O4 Na2 C1 124.9(6) 2_665 1_665 ?
OC1 Na2 C1 28.0(2) 3_665 1_665 ?
O3 Na2 C1 127.1(6) 2_665 1_665 ?
OC1 Na2 C1 67.3(13) 2_664 1_665 ?
OC2 Na2 C1 42.1(12) 2_665 1_665 ?
OC1 Na2 C1 28.04(19) 5_665 1_665 ?
OC2 Na2 C1 38.3(9) 3_665 1_665 ?
O1 Na2 C1 119.7(12) 2_665 1_665 ?
C2 Na2 C1 23.4(12) 1_665 1_665 ?
OC2 Na2 O4 85.9(3) 5_665 5_666 ?
O4 Na2 O4 136.6(2) 2_665 5_666 ?
OC1 Na2 O4 120.1(5) 3_665 5_666 ?
O3 Na2 O4 61.8(2) 2_665 5_666 ?
OC1 Na2 O4 121.8(7) 2_664 5_666 ?
OC2 Na2 O4 76.4(5) 2_665 5_666 ?
OC1 Na2 O4 73.4(4) 5_665 5_666 ?
OC2 Na2 O4 135.9(3) 3_665 5_666 ?
O1 Na2 O4 57.99(19) 2_665 5_666 ?
C2 Na2 O4 109.7(4) 1_665 5_666 ?
C1 Na2 O4 98.2(6) 1_665 5_666 ?
OC2 Na2 O3 135.4(3) 5_665 3_666 ?
O4 Na2 O3 56.9(2) 2_665 3_666 ?
OC1 Na2 O3 72.6(4) 3_665 3_666 ?
O3 Na2 O3 134.9(2) 2_665 3_666 ?
OC1 Na2 O3 120.4(7) 2_664 3_666 ?
OC2 Na2 O3 76.8(5) 2_665 3_666 ?
OC1 Na2 O3 120.9(5) 5_665 3_666 ?
OC2 Na2 O3 84.0(3) 3_665 3_666 ?
O1 Na2 O3 61.36(19) 2_665 3_666 ?
C2 Na2 O3 108.6(4) 1_665 3_666 ?
C1 Na2 O3 98.0(6) 1_665 3_666 ?
O4 Na2 O3 117.25(17) 5_666 3_666 ?
OC2 Na2 Si 131.8(3) 5_665 3_665 ?
O4 Na2 Si 29.35(17) 2_665 3_665 ?
OC1 Na2 Si 78.35(19) 3_665 3_665 ?
O3 Na2 Si 119.8(2) 2_665 3_665 ?
OC1 Na2 Si 96.4(6) 2_664 3_665 ?
OC2 Na2 Si 101.7(5) 2_665 3_665 ?
OC1 Na2 Si 134.24(19) 5_665 3_665 ?
OC2 Na2 Si 76.37(16) 3_665 3_665 ?
O1 Na2 Si 82.88(19) 2_665 3_665 ?
C2 Na2 Si 104.69(16) 1_665 3_665 ?
C1 Na2 Si 106.26(12) 1_665 3_665 ?
O4 Na2 Si 140.55(18) 5_666 3_665 ?
O3 Na2 Si 30.01(14) 3_666 3_665 ?
OC2 Na2 Al 77.63(16) 5_665 5_665 ?
O4 Na2 Al 122.2(2) 2_665 5_665 ?
OC1 Na2 Al 135.3(2) 3_665 5_665 ?
O3 Na2 Al 32.11(18) 2_665 5_665 ?
OC1 Na2 Al 96.0(6) 2_664 5_665 ?
OC2 Na2 Al 103.5(5) 2_665 5_665 ?
OC1 Na2 Al 79.46(18) 5_665 5_665 ?
OC2 Na2 Al 133.1(2) 3_665 5_665 ?
O1 Na2 Al 81.07(19) 2_665 5_665 ?
C2 Na2 Al 105.94(15) 1_665 5_665 ?
C1 Na2 Al 107.44(12) 1_665 5_665 ?
O4 Na2 Al 32.36(15) 5_666 5_665 ?
O3 Na2 Al 141.72(19) 3_666 5_665 ?
Si Na2 Al 146.30(14) 3_665 5_665 ?
OC2 Na2 Si 112.9(4) 5_665 2_665 ?
O4 Na2 Si 115.3(2) 2_665 2_665 ?
OC1 Na2 Si 121.1(7) 3_665 2_665 ?
O3 Na2 Si 75.91(18) 2_665 2_665 ?
OC1 Na2 Si 151.0(6) 2_664 2_665 ?
OC2 Na2 Si 74.9(4) 2_665 2_665 ?
OC1 Na2 Si 94.3(6) 5_665 2_665 ?
OC2 Na2 Si 146.5(5) 3_665 2_665 ?
O1 Na2 Si 28.33(17) 2_665 2_665 ?
C2 Na2 Si 130.8(7) 1_665 2_665 ?
C1 Na2 Si 111.5(10) 1_665 2_665 ?
O4 Na2 Si 29.66(14) 5_666 2_665 ?
O3 Na2 Si 88.59(17) 3_666 2_665 ?
Si Na2 Si 111.11(12) 3_665 2_665 ?
Al Na2 Si 55.83(11) 5_665 2_665 ?
OC2 Na2 Al 147.2(5) 5_665 2_665 ?
O4 Na2 Al 73.36(18) 2_665 2_665 ?
OC1 Na2 Al 94.0(6) 3_665 2_665 ?
O3 Na2 Al 115.0(2) 2_665 2_665 ?
OC1 Na2 Al 151.4(6) 2_664 2_665 ?
OC2 Na2 Al 74.8(4) 2_665 2_665 ?
OC1 Na2 Al 121.9(7) 5_665 2_665 ?
OC2 Na2 Al 112.3(4) 3_665 2_665 ?
O1 Na2 Al 29.96(18) 2_665 2_665 ?
C2 Na2 Al 130.7(7) 1_665 2_665 ?
C1 Na2 Al 111.6(10) 1_665 2_665 ?
O4 Na2 Al 86.81(16) 5_666 2_665 ?
O3 Na2 Al 31.40(15) 3_666 2_665 ?
Si Na2 Al 55.67(10) 3_665 2_665 ?
Al Na2 Al 110.81(13) 5_665 2_665 ?
Si Na2 Al 57.50(10) 2_665 2_665 ?
OC2 Na2 Na2 62.9(5) 5_665 6_655 ?
O4 Na2 Na2 165.17(18) 2_665 6_655 ?
OC1 Na2 Na2 80.1(5) 3_665 6_655 ?
O3 Na2 Na2 95.1(2) 2_665 6_655 ?
OC1 Na2 Na2 109.7(5) 2_664 6_655 ?
OC2 Na2 Na2 40.4(5) 2_665 6_655 ?
OC1 Na2 Na2 40.3(6) 5_665 6_655 ?
OC2 Na2 Na2 97.9(3) 3_665 6_655 ?
O1 Na2 Na2 74.83(19) 2_665 6_655 ?
C2 Na2 Na2 76.5(6) 1_665 6_655 ?
C1 Na2 Na2 59.6(8) 1_665 6_655 ?
O4 Na2 Na2 40.01(15) 5_666 6_655 ?
O3 Na2 Na2 109.73(14) 3_666 6_655 ?
Si Na2 Na2 139.01(8) 3_665 6_655 ?
Al Na2 Na2 63.13(11) 5_665 6_655 ?
Si Na2 Na2 54.28(10) 2_665 6_655 ?
Al Na2 Na2 91.82(10) 2_665 6_655 ?
OC2 Na2 Ca2 62.9(5) 5_665 6_655 ?
O4 Na2 Ca2 165.17(18) 2_665 6_655 ?
OC1 Na2 Ca2 80.1(5) 3_665 6_655 ?
O3 Na2 Ca2 95.1(2) 2_665 6_655 ?
OC1 Na2 Ca2 109.7(5) 2_664 6_655 ?
OC2 Na2 Ca2 40.4(5) 2_665 6_655 ?
OC1 Na2 Ca2 40.3(6) 5_665 6_655 ?
OC2 Na2 Ca2 97.9(3) 3_665 6_655 ?
O1 Na2 Ca2 74.83(19) 2_665 6_655 ?
C2 Na2 Ca2 76.5(6) 1_665 6_655 ?
C1 Na2 Ca2 59.6(8) 1_665 6_655 ?
O4 Na2 Ca2 40.01(15) 5_666 6_655 ?
O3 Na2 Ca2 109.73(14) 3_666 6_655 ?
Si Na2 Ca2 139.01(8) 3_665 6_655 ?
Al Na2 Ca2 63.13(11) 5_665 6_655 ?
Si Na2 Ca2 54.28(10) 2_665 6_655 ?
Al Na2 Ca2 91.82(10) 2_665 6_655 ?
Na2 Na2 Ca2 0.00(6) 6_655 6_655 ?
OC2 Na2 Ca2 80.3(4) 5_665 4_564 ?
O4 Na2 Ca2 51.97(19) 2_665 4_564 ?
OC1 Na2 Ca2 63.0(7) 3_665 4_564 ?
O3 Na2 Ca2 106.24(17) 2_665 4_564 ?
OC1 Na2 Ca2 40.5(6) 2_664 4_564 ?
OC2 Na2 Ca2 109.8(4) 2_665 4_564 ?
OC1 Na2 Ca2 97.9(5) 5_665 4_564 ?
OC2 Na2 Ca2 40.4(4) 3_665 4_564 ?
O1 Na2 Ca2 139.0(2) 2_665 4_564 ?
C2 Na2 Ca2 60.9(6) 1_665 4_564 ?
C1 Na2 Ca2 78.0(9) 1_665 4_564 ?
O4 Na2 Ca2 162.03(14) 5_666 4_564 ?
O3 Na2 Ca2 80.72(17) 3_666 4_564 ?
Si Na2 Ca2 56.20(11) 3_665 4_564 ?
Al Na2 Ca2 131.73(9) 5_665 4_564 ?
Si Na2 Ca2 166.74(12) 2_665 4_564 ?
Al Na2 Ca2 110.99(12) 2_665 4_564 ?
Na2 Na2 Ca2 137.09(3) 6_655 4_564 ?
Ca2 Na2 Ca2 137.09(3) 6_655 4_564 ?
C2 C1 OC1 87(3) . . ?
C2 C1 OC1 87(3) . 3 ?
OC1 C1 OC1 119.8(6) . 3 ?
C2 C1 OC1 87(3) . 5 ?
OC1 C1 OC1 119.8(6) . 5 ?
OC1 C1 OC1 119.8(6) 3 5 ?
C2 C1 C2 180.000(13) . 2 ?
OC1 C1 C2 93(3) . 2 ?
OC1 C1 C2 93(3) 3 2 ?
OC1 C1 C2 93(3) 5 2 ?
C2 C1 OC2 48.7(16) . 3 ?
OC1 C1 OC2 108(3) . 3 ?
OC1 C1 OC2 38.5(18) 3 3 ?
OC1 C1 OC2 112(3) 5 3 ?
C2 C1 OC2 131.3(16) 2 3 ?
C2 C1 OC2 48.7(16) . 5 ?
OC1 C1 OC2 112(3) . 5 ?
OC1 C1 OC2 108(3) 3 5 ?
OC1 C1 OC2 38.5(18) 5 5 ?
C2 C1 OC2 131.3(16) 2 5 ?
OC2 C1 OC2 81(2) 3 5 ?
C2 C1 OC2 48.7(16) . . ?
OC1 C1 OC2 38.5(18) . . ?
OC1 C1 OC2 112(3) 3 . ?
OC1 C1 OC2 108(3) 5 . ?
C2 C1 OC2 131.3(16) 2 . ?
OC2 C1 OC2 81(2) 3 . ?
OC2 C1 OC2 81(2) 5 . ?
C2 C1 OC2 136.4(13) . 4 ?
OC1 C1 OC2 73(2) . 4 ?
OC1 C1 OC2 136(4) 3 4 ?
OC1 C1 OC2 71(2) 5 4 ?
C2 C1 OC2 43.6(13) 2 4 ?
OC2 C1 OC2 175(3) 3 4 ?
OC2 C1 OC2 102.7(3) 5 4 ?
OC2 C1 OC2 102.7(3) . 4 ?
C2 C1 OC2 136.4(13) . 6 ?
OC1 C1 OC2 71(2) . 6 ?
OC1 C1 OC2 73(2) 3 6 ?
OC1 C1 OC2 136(4) 5 6 ?
C2 C1 OC2 43.6(13) 2 6 ?
OC2 C1 OC2 102.7(3) 3 6 ?
OC2 C1 OC2 175(3) 5 6 ?
OC2 C1 OC2 102.7(3) . 6 ?
OC2 C1 OC2 73(2) 4 6 ?
C2 C1 OC2 136.4(13) . 2 ?
OC1 C1 OC2 136(4) . 2 ?
OC1 C1 OC2 71(2) 3 2 ?
OC1 C1 OC2 73(2) 5 2 ?
C2 C1 OC2 43.6(13) 2 2 ?
OC2 C1 OC2 102.7(3) 3 2 ?
OC2 C1 OC2 102.7(3) 5 2 ?
OC2 C1 OC2 175(3) . 2 ?
OC2 C1 OC2 73(2) 4 2 ?
OC2 C1 OC2 73(2) 6 2 ?
C2 C1 Ca2 77.3(12) . 1_445 ?
OC1 C1 Ca2 164(4) . 1_445 ?
OC1 C1 Ca2 59.0(13) 3 1_445 ?
OC1 C1 Ca2 61.2(13) 5 1_445 ?
C2 C1 Ca2 102.7(12) 2 1_445 ?
OC2 C1 Ca2 60.0(9) 3 1_445 ?
OC2 C1 Ca2 58.5(8) 5 1_445 ?
OC2 C1 Ca2 126(3) . 1_445 ?
OC2 C1 Ca2 119.0(13) 4 1_445 ?
OC2 C1 Ca2 120.4(13) 6 1_445 ?
OC2 C1 Ca2 59.1(4) 2 1_445 ?
C2 C1 Na2 77.3(12) . 1_445 ?
OC1 C1 Na2 164(4) . 1_445 ?
OC1 C1 Na2 59.0(13) 3 1_445 ?
OC1 C1 Na2 61.2(13) 5 1_445 ?
C2 C1 Na2 102.7(12) 2 1_445 ?
OC2 C1 Na2 60.0(9) 3 1_445 ?
OC2 C1 Na2 58.5(8) 5 1_445 ?
OC2 C1 Na2 126(3) . 1_445 ?
OC2 C1 Na2 119.0(13) 4 1_445 ?
OC2 C1 Na2 120.4(13) 6 1_445 ?
OC2 C1 Na2 59.1(4) 2 1_445 ?
Ca2 C1 Na2 0.0(2) 1_445 1_445 ?
C2 C1 Ca2 77.3(12) . 3_655 ?
OC1 C1 Ca2 61.2(13) . 3_655 ?
OC1 C1 Ca2 164(4) 3 3_655 ?
OC1 C1 Ca2 59.0(13) 5 3_655 ?
C2 C1 Ca2 102.7(12) 2 3_655 ?
OC2 C1 Ca2 126(3) 3 3_655 ?
OC2 C1 Ca2 60.0(9) 5 3_655 ?
OC2 C1 Ca2 58.5(8) . 3_655 ?
OC2 C1 Ca2 59.1(4) 4 3_655 ?
OC2 C1 Ca2 119.0(13) 6 3_655 ?
OC2 C1 Ca2 120.4(13) 2 3_655 ?
Ca2 C1 Ca2 115.3(8) 1_445 3_655 ?
Na2 C1 Ca2 115.3(8) 1_445 3_655 ?
C2 C1 Na2 77.3(12) . 3_655 ?
OC1 C1 Na2 61.2(13) . 3_655 ?
OC1 C1 Na2 164(4) 3 3_655 ?
OC1 C1 Na2 59.0(13) 5 3_655 ?
C2 C1 Na2 102.7(12) 2 3_655 ?
OC2 C1 Na2 126(3) 3 3_655 ?
OC2 C1 Na2 60.0(9) 5 3_655 ?
OC2 C1 Na2 58.5(8) . 3_655 ?
OC2 C1 Na2 59.1(4) 4 3_655 ?
OC2 C1 Na2 119.0(13) 6 3_655 ?
OC2 C1 Na2 120.4(13) 2 3_655 ?
Ca2 C1 Na2 115.3(8) 1_445 3_655 ?
Na2 C1 Na2 115.3(8) 1_445 3_655 ?
Ca2 C1 Na2 0.00(18) 3_655 3_655 ?
C2 C1 Na2 77.3(12) . 5_565 ?
OC1 C1 Na2 59.0(13) . 5_565 ?
OC1 C1 Na2 61.2(13) 3 5_565 ?
OC1 C1 Na2 164(4) 5 5_565 ?
C2 C1 Na2 102.7(12) 2 5_565 ?
OC2 C1 Na2 58.5(8) 3 5_565 ?
OC2 C1 Na2 126(3) 5 5_565 ?
OC2 C1 Na2 60.0(9) . 5_565 ?
OC2 C1 Na2 120.4(13) 4 5_565 ?
OC2 C1 Na2 59.1(4) 6 5_565 ?
OC2 C1 Na2 119.0(13) 2 5_565 ?
Ca2 C1 Na2 115.3(8) 1_445 5_565 ?
Na2 C1 Na2 115.3(8) 1_445 5_565 ?
Ca2 C1 Na2 115.3(8) 3_655 5_565 ?
Na2 C1 Na2 115.3(8) 3_655 5_565 ?
C2 C1 Ca2 77.3(12) . 5_565 ?
OC1 C1 Ca2 59.0(13) . 5_565 ?
OC1 C1 Ca2 61.2(13) 3 5_565 ?
OC1 C1 Ca2 164(4) 5 5_565 ?
C2 C1 Ca2 102.7(12) 2 5_565 ?
OC2 C1 Ca2 58.5(8) 3 5_565 ?
OC2 C1 Ca2 126(3) 5 5_565 ?
OC2 C1 Ca2 60.0(9) . 5_565 ?
OC2 C1 Ca2 120.4(13) 4 5_565 ?
OC2 C1 Ca2 59.1(4) 6 5_565 ?
OC2 C1 Ca2 119.0(13) 2 5_565 ?
Ca2 C1 Ca2 115.3(8) 1_445 5_565 ?
Na2 C1 Ca2 115.3(8) 1_445 5_565 ?
Ca2 C1 Ca2 115.3(8) 3_655 5_565 ?
Na2 C1 Ca2 115.3(8) 3_655 5_565 ?
Na2 C1 Ca2 0.00(14) 5_565 5_565 ?
OC2 OC1 C1 93(3) . . ?
OC2 OC1 C2 51.2(14) . . ?
C1 OC1 C2 42(3) . . ?
OC2 OC1 Ca2 79(2) . 5_565 ?
C1 OC1 Ca2 93.0(14) . 5_565 ?
C2 OC1 Ca2 83.6(11) . 5_565 ?
OC2 OC1 Na2 79(2) . 5_565 ?
C1 OC1 Na2 93.0(14) . 5_565 ?
C2 OC1 Na2 83.6(11) . 5_565 ?
Ca2 OC1 Na2 0.00(4) 5_565 5_565 ?
OC2 OC1 Na2 144.3(6) . 2_665 ?
C1 OC1 Na2 122(3) . 2_665 ?
C2 OC1 Na2 164.3(16) . 2_665 ?
Ca2 OC1 Na2 100.6(9) 5_565 2_665 ?
Na2 OC1 Na2 100.6(9) 5_565 2_665 ?
OC2 OC1 Ca2 144.3(6) . 2_665 ?
C1 OC1 Ca2 122(3) . 2_665 ?
C2 OC1 Ca2 164.3(16) . 2_665 ?
Ca2 OC1 Ca2 100.6(9) 5_565 2_665 ?
Na2 OC1 Ca2 100.6(9) 5_565 2_665 ?
Na2 OC1 Ca2 0.00(7) 2_665 2_665 ?
OC2 OC1 Na2 74(2) . 3_655 ?
C1 OC1 Na2 90.7(14) . 3_655 ?
C2 OC1 Na2 82.0(10) . 3_655 ?
Ca2 OC1 Na2 153.8(14) 5_565 3_655 ?
Na2 OC1 Na2 153.8(14) 5_565 3_655 ?
Na2 OC1 Na2 99.2(9) 2_665 3_655 ?
Ca2 OC1 Na2 99.2(9) 2_665 3_655 ?
OC2 OC1 Ca2 74(2) . 3_655 ?
C1 OC1 Ca2 90.7(14) . 3_655 ?
C2 OC1 Ca2 82.0(10) . 3_655 ?
Ca2 OC1 Ca2 153.8(14) 5_565 3_655 ?
Na2 OC1 Ca2 153.8(14) 5_565 3_655 ?
Na2 OC1 Ca2 99.2(9) 2_665 3_655 ?
Ca2 OC1 Ca2 99.2(9) 2_665 3_655 ?
Na2 OC1 Ca2 0.0(2) 3_655 3_655 ?
C1 C2 OC2 91(2) . . ?
C1 C2 OC2 91(2) . 5 ?
OC2 C2 OC2 119.96(16) . 5 ?
C1 C2 OC2 91(2) . 3 ?
OC2 C2 OC2 119.96(15) . 3 ?
OC2 C2 OC2 119.96(16) 5 3 ?
C1 C2 C1 180.00(4) . 2_554 ?
OC2 C2 C1 89(2) . 2_554 ?
OC2 C2 C1 89(2) 5 2_554 ?
OC2 C2 C1 89(2) 3 2_554 ?
C1 C2 OC1 51.0(13) . . ?
OC2 C2 OC1 40.3(11) . . ?
OC2 C2 OC1 115(2) 5 . ?
OC2 C2 OC1 112(2) 3 . ?
C1 C2 OC1 129.0(13) 2_554 . ?
C1 C2 OC1 51.0(13) . 5 ?
OC2 C2 OC1 112(2) . 5 ?
OC2 C2 OC1 40.3(11) 5 5 ?
OC2 C2 OC1 115(2) 3 5 ?
C1 C2 OC1 129.0(13) 2_554 5 ?
OC1 C2 OC1 84.6(19) . 5 ?
C1 C2 OC1 51.0(13) . 3 ?
OC2 C2 OC1 115(2) . 3 ?
OC2 C2 OC1 112(2) 5 3 ?
OC2 C2 OC1 40.3(11) 3 3 ?
C1 C2 OC1 129.0(13) 2_554 3 ?
OC1 C2 OC1 84.6(19) . 3 ?
OC1 C2 OC1 84.6(19) 5 3 ?
C1 C2 Ca2 79.3(8) . 3_655 ?
OC2 C2 Ca2 59.8(10) . 3_655 ?
OC2 C2 Ca2 61.9(10) 5 3_655 ?
OC2 C2 Ca2 170(3) 3 3_655 ?
C1 C2 Ca2 100.7(8) 2_554 3_655 ?
OC1 C2 Ca2 61.0(10) . 3_655 ?
OC1 C2 Ca2 59.2(10) 5 3_655 ?
OC1 C2 Ca2 130(2) 3 3_655 ?
C1 C2 Na2 79.3(8) . 3_655 ?
OC2 C2 Na2 59.8(10) . 3_655 ?
OC2 C2 Na2 61.9(10) 5 3_655 ?
OC2 C2 Na2 170(3) 3 3_655 ?
C1 C2 Na2 100.7(8) 2_554 3_655 ?
OC1 C2 Na2 61.0(10) . 3_655 ?
OC1 C2 Na2 59.2(10) 5 3_655 ?
OC1 C2 Na2 130(2) 3 3_655 ?
Ca2 C2 Na2 0.00(14) 3_655 3_655 ?
C1 C2 Na2 79.3(8) . 1_445 ?
OC2 C2 Na2 170(3) . 1_445 ?
OC2 C2 Na2 59.8(10) 5 1_445 ?
OC2 C2 Na2 61.9(10) 3 1_445 ?
C1 C2 Na2 100.7(8) 2_554 1_445 ?
OC1 C2 Na2 130(2) . 1_445 ?
OC1 C2 Na2 61.0(10) 5 1_445 ?
OC1 C2 Na2 59.2(10) 3 1_445 ?
Ca2 C2 Na2 116.6(5) 3_655 1_445 ?
Na2 C2 Na2 116.6(5) 3_655 1_445 ?
C1 C2 Ca2 79.3(8) . 1_445 ?
OC2 C2 Ca2 170(3) . 1_445 ?
OC2 C2 Ca2 59.8(10) 5 1_445 ?
OC2 C2 Ca2 61.9(10) 3 1_445 ?
C1 C2 Ca2 100.7(8) 2_554 1_445 ?
OC1 C2 Ca2 130(2) . 1_445 ?
OC1 C2 Ca2 61.0(10) 5 1_445 ?
OC1 C2 Ca2 59.2(10) 3 1_445 ?
Ca2 C2 Ca2 116.6(5) 3_655 1_445 ?
Na2 C2 Ca2 116.6(5) 3_655 1_445 ?
Na2 C2 Ca2 0.0(2) 1_445 1_445 ?
C1 C2 Na2 79.3(8) . 5_565 ?
OC2 C2 Na2 61.9(10) . 5_565 ?
OC2 C2 Na2 170(3) 5 5_565 ?
OC2 C2 Na2 59.8(10) 3 5_565 ?
C1 C2 Na2 100.7(8) 2_554 5_565 ?
OC1 C2 Na2 59.2(10) . 5_565 ?
OC1 C2 Na2 130(2) 5 5_565 ?
OC1 C2 Na2 61.0(10) 3 5_565 ?
Ca2 C2 Na2 116.6(5) 3_655 5_565 ?
Na2 C2 Na2 116.6(5) 3_655 5_565 ?
Na2 C2 Na2 116.6(5) 1_445 5_565 ?
Ca2 C2 Na2 116.6(5) 1_445 5_565 ?
C1 C2 Ca2 79.3(8) . 5_565 ?
OC2 C2 Ca2 61.9(10) . 5_565 ?
OC2 C2 Ca2 170(3) 5 5_565 ?
OC2 C2 Ca2 59.8(10) 3 5_565 ?
C1 C2 Ca2 100.7(8) 2_554 5_565 ?
OC1 C2 Ca2 59.2(10) . 5_565 ?
OC1 C2 Ca2 130(2) 5 5_565 ?
OC1 C2 Ca2 61.0(10) 3 5_565 ?
Ca2 C2 Ca2 116.6(5) 3_655 5_565 ?
Na2 C2 Ca2 116.6(5) 3_655 5_565 ?
Na2 C2 Ca2 116.6(5) 1_445 5_565 ?
Ca2 C2 Ca2 116.6(5) 1_445 5_565 ?
Na2 C2 Ca2 0.00(14) 5_565 5_565 ?
OC1 OC2 C2 89(2) . . ?
OC1 OC2 C1 48.5(18) . . ?
C2 OC2 C1 40(2) . . ?
OC1 OC2 C1 136.1(16) . 2_554 ?
C2 OC2 C1 48(2) . 2_554 ?
C1 OC2 C1 87.7(3) . 2_554 ?
OC1 OC2 Ca2 80(2) . 3_655 ?
C2 OC2 Ca2 91.9(10) . 3_655 ?
C1 OC2 Ca2 83.0(8) . 3_655 ?
C1 OC2 Ca2 101.0(8) 2_554 3_655 ?
OC1 OC2 Na2 80(2) . 3_655 ?
C2 OC2 Na2 91.9(10) . 3_655 ?
C1 OC2 Na2 83.0(8) . 3_655 ?
C1 OC2 Na2 101.0(8) 2_554 3_655 ?
Ca2 OC2 Na2 0.0(2) 3_655 3_655 ?
OC1 OC2 Na2 144.8(6) . 2_664 ?
C2 OC2 Na2 126(2) . 2_664 ?
C1 OC2 Na2 166.5(17) . 2_664 ?
C1 OC2 Na2 78.8(14) 2_554 2_664 ?
Ca2 OC2 Na2 100.6(7) 3_655 2_664 ?
Na2 OC2 Na2 100.6(7) 3_655 2_664 ?
OC1 OC2 Ca2 144.8(6) . 2_664 ?
C2 OC2 Ca2 126(2) . 2_664 ?
C1 OC2 Ca2 166.5(17) . 2_664 ?
C1 OC2 Ca2 78.8(14) 2_554 2_664 ?
Ca2 OC2 Ca2 100.6(7) 3_655 2_664 ?
Na2 OC2 Ca2 100.6(7) 3_655 2_664 ?
Na2 OC2 Ca2 0.00(19) 2_664 2_664 ?
OC1 OC2 Na2 75(2) . 5_565 ?
C2 OC2 Na2 89.8(11) . 5_565 ?
C1 OC2 Na2 81.6(8) . 5_565 ?
C1 OC2 Na2 99.3(8) 2_554 5_565 ?
Ca2 OC2 Na2 154.0(9) 3_655 5_565 ?
Na2 OC2 Na2 154.0(9) 3_655 5_565 ?
Na2 OC2 Na2 99.2(7) 2_664 5_565 ?
Ca2 OC2 Na2 99.2(7) 2_664 5_565 ?
OC1 OC2 Ca2 75(2) . 5_565 ?
C2 OC2 Ca2 89.8(11) . 5_565 ?
C1 OC2 Ca2 81.6(8) . 5_565 ?
C1 OC2 Ca2 99.3(8) 2_554 5_565 ?
Ca2 OC2 Ca2 154.0(9) 3_655 5_565 ?
Na2 OC2 Ca2 154.0(9) 3_655 5_565 ?
Na2 OC2 Ca2 99.2(7) 2_664 5_565 ?
Ca2 OC2 Ca2 99.2(7) 2_664 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 77.3(4) 3_665 2_665 ?
OW OW Na1 77.3(4) 5_565 2_665 ?
OW OW Na1 80.2(3) 3_665 2_664 ?
OW OW Na1 80.2(3) 5_565 2_664 ?
Na1 OW Na1 154.0(9) 2_665 2_664 ?
 
_diffrn_measured_fraction_theta_max    0.574
_diffrn_reflns_theta_full              32.03
_diffrn_measured_fraction_theta_full   0.574
_refine_diff_density_max    0.697
_refine_diff_density_min   -0.728
_refine_diff_density_rms    0.141
