 
data_cancr_x1_p16d
 
_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                    12.266(3)
_cell_length_b                    12.266(3)
_cell_length_c                    4.864(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 120.00
_cell_volume                      633.7(3)
_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     2.742
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              517
_exptl_absorpt_coefficient_mu     0.966
_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             2111
_diffrn_reflns_av_R_equivalents   0.0884
_diffrn_reflns_av_sigmaI/netI     0.0734
_diffrn_reflns_limit_h_min        -9
_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        7
_diffrn_reflns_theta_min          3.32
_diffrn_reflns_theta_max          32.00
_reflns_number_total              799
_reflns_number_gt                 373
_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    0.3(5)
_refine_ls_number_reflns          799
_refine_ls_number_parameters      45
_refine_ls_number_restraints      3
_refine_ls_R_factor_all           0.1729
_refine_ls_R_factor_gt            0.0830
_refine_ls_wR_factor_ref          0.0958
_refine_ls_wR_factor_gt           0.0845
_refine_ls_goodness_of_fit_ref    1.029
_refine_ls_restrained_S_all       1.028
_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 0.0842(3) 0.4119(3) 0.7387(8) 0.0130(6) Uiso 1 1 d . . .
Al Al 0.3375(2) 0.4139(3) 0.7405(9) 0.0125(7) Uiso 1 1 d . . .
O1 O 0.1960(7) 0.3931(7) 0.6267(12) 0.0203(17) Uiso 1 1 d . . .
O2 O 0.1267(6) 0.5590(6) 0.6858(12) 0.027(2) Uiso 1 1 d . . .
O3 O 0.0578(7) 0.3721(6) 0.0548(14) 0.0140(19) Uiso 1 1 d . . .
O4 O 0.3193(6) 0.3613(6) 0.0703(14) 0.017(2) Uiso 1 1 d . . .
Na1 Na 0.6667 0.3333 0.0835(14) 0.047(2) Uiso 0.96 3 d SP . .
Na2 Na 0.8761(3) 0.7530(3) 0.7774(7) 0.0307(10) Uiso 0.854 1 d P . .
Ca2 Ca 0.8761(3) 0.7530(3) 0.7774(7) 0.0307(10) Uiso 0.146 1 d P . .
C1 C 0.0000 0.0000 0.916(9) 0.016(8) Uiso 0.421 3 d SPD . .
OC1 O 0.060(2) 0.1194(11) 0.853(5) 0.045(4) Uiso 0.421 1 d PD . .
C2 C 0.0000 0.0000 0.676(7) 0.016(8) Uiso 0.459 3 d SPD . .
OC2 O 0.062(2) 0.1228(5) 0.666(4) 0.045(4) Uiso 0.459 1 d PD . .
OW O 0.311(3) 0.6140(19) 0.146(3) 0.048(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 O1 1.596(7) . ?
Si O3 1.597(8) 1_556 ?
Si O4 1.612(8) 6 ?
Si O2 1.629(7) . ?
Si Ca2 3.162(5) 5_565 ?
Si Na2 3.162(5) 5_565 ?
Si Na1 3.182(3) 2_665 ?
Si Ca2 3.217(5) 2_664 ?
Si Na2 3.217(5) 2_664 ?
Si Na2 3.490(5) 2_665 ?
Si Ca2 3.490(5) 2_665 ?
Al O2 1.687(8) 3_665 ?
Al O4 1.702(8) 1_556 ?
Al O1 1.716(8) . ?
Al O3 1.734(8) 4 ?
Al Ca2 3.166(5) 3_655 ?
Al Na2 3.166(5) 3_655 ?
Al Na1 3.219(3) 2_665 ?
Al Ca2 3.281(5) 2_664 ?
Al Na2 3.281(5) 2_664 ?
Al Na2 3.537(6) 2_665 ?
Al Ca2 3.537(6) 2_665 ?
O1 Ca2 2.301(7) 2_664 ?
O1 Na2 2.301(7) 2_664 ?
O1 Na1 2.914(7) 2_665 ?
O2 Al 1.687(8) 5_565 ?
O2 Na1 2.251(6) 2_665 ?
O3 Si 1.597(8) 1_554 ?
O3 Al 1.734(8) 6_554 ?
O3 Ca2 2.329(7) 2_664 ?
O3 Na2 2.329(7) 2_664 ?
O3 Ca2 3.042(8) 5_564 ?
O4 Si 1.612(8) 4_554 ?
O4 Al 1.702(8) 1_554 ?
O4 Ca2 2.316(7) 2_664 ?
O4 Na2 2.316(7) 2_664 ?
O4 Ca2 2.960(8) 3_654 ?
O4 Na2 2.960(8) 3_654 ?
Na1 OW 2.203(15) 6_654 ?
Na1 OW 2.203(15) 4_554 ?
Na1 OW 2.203(15) 2_664 ?
Na1 O2 2.251(6) 2_664 ?
Na1 O2 2.251(6) 6_654 ?
Na1 O2 2.251(6) 4_554 ?
Na1 OW 2.791(15) 6_655 ?
Na1 OW 2.791(15) 2_665 ?
Na1 OW 2.791(15) 4 ?
Na1 O1 2.914(7) 6_654 ?
Na1 O1 2.914(7) 2_664 ?
Na1 O1 2.914(7) 4_554 ?
Na1 Si 3.182(3) 6_654 ?
Na1 Si 3.182(3) 2_664 ?
Na1 Si 3.182(3) 4_554 ?
Na1 Al 3.219(3) 6_654 ?
Na1 Al 3.219(3) 4_554 ?
Na1 Al 3.219(3) 2_664 ?
Na2 OC1 2.30(3) 3_665 ?
Na2 O1 2.301(7) 2_665 ?
Na2 OC1 2.31(3) 5_665 ?
Na2 OC2 2.307(16) 2_665 ?
Na2 O4 2.316(7) 2_665 ?
Na2 OC2 2.33(2) 5_665 ?
Na2 O3 2.329(7) 2_665 ?
Na2 OC2 2.34(2) 3_665 ?
Na2 OC1 2.47(2) 2_664 ?
Na2 C2 2.670(7) 1_665 ?
Na2 C1 2.709(11) 1_665 ?
Na2 O4 2.960(8) 5_666 ?
Na2 Si 3.162(5) 3_665 ?
Na2 Al 3.166(5) 5_665 ?
Na2 Si 3.217(5) 2_665 ?
Na2 Al 3.281(5) 2_665 ?
Na2 Si 3.490(5) 2_664 ?
Na2 Al 3.537(6) 2_664 ?
Na2 Na2 3.578(3) 6_655 ?
Na2 Ca2 3.578(3) 6_655 ?
C1 C2 1.17(5) . ?
C1 C2 1.26(5) 2 ?
C1 OC1 1.305(5) 3 ?
C1 OC1 1.305(5) . ?
C1 OC1 1.305(5) 5 ?
C1 OC2 1.78(3) 5 ?
C1 OC2 1.78(3) 3 ?
C1 OC2 1.78(3) . ?
C1 OC2 1.78(3) 4 ?
C1 OC2 1.78(3) 6 ?
C1 OC2 1.78(3) 2 ?
C1 Na2 2.709(11) 5_565 ?
C1 Ca2 2.709(11) 5_565 ?
C1 Ca2 2.709(11) 1_445 ?
C1 Na2 2.709(11) 1_445 ?
C1 Ca2 2.709(11) 3_655 ?
C1 Na2 2.709(11) 3_655 ?
C1 Ca2 3.16(2) 2_665 ?
C1 Ca2 3.16(2) 6_545 ?
C1 Ca2 3.16(2) 4_455 ?
OC1 OC2 0.909(17) . ?
OC1 C2 1.53(3) . ?
OC1 Ca2 2.30(3) 5_565 ?
OC1 Na2 2.30(3) 5_565 ?
OC1 Ca2 2.31(3) 3_655 ?
OC1 Na2 2.31(3) 3_655 ?
OC1 Na2 2.47(2) 2_665 ?
OC1 Ca2 2.47(2) 2_665 ?
OC1 Ca2 3.11(2) 2_664 ?
C2 C1 1.26(5) 2_554 ?
C2 OC2 1.305(5) 5 ?
C2 OC2 1.305(5) . ?
C2 OC2 1.305(5) 3 ?
C2 OC1 1.53(3) 3 ?
C2 OC1 1.53(3) 5 ?
C2 Na2 2.670(7) 5_565 ?
C2 Ca2 2.670(7) 5_565 ?
C2 Na2 2.670(7) 3_655 ?
C2 Ca2 2.670(7) 3_655 ?
C2 Na2 2.670(7) 1_445 ?
C2 Ca2 2.670(7) 1_445 ?
OC2 C1 1.78(3) 2_554 ?
OC2 Na2 2.307(16) 2_664 ?
OC2 Ca2 2.307(16) 2_664 ?
OC2 Na2 2.33(2) 3_655 ?
OC2 Ca2 2.33(2) 3_655 ?
OC2 Na2 2.34(2) 5_565 ?
OC2 Ca2 2.34(2) 5_565 ?
OW OW 0.97(4) 3_665 ?
OW OW 0.97(3) 5_565 ?
OW Na1 2.203(15) 2_665 ?
OW Na1 2.791(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
O1 Si O3 110.0(4) . 1_556 ?
O1 Si O4 108.4(4) . 6 ?
O3 Si O4 107.3(4) 1_556 6 ?
O1 Si O2 106.5(4) . . ?
O3 Si O2 113.3(4) 1_556 . ?
O4 Si O2 111.3(3) 6 . ?
O1 Si Ca2 97.3(3) . 5_565 ?
O3 Si Ca2 71.0(3) 1_556 5_565 ?
O4 Si Ca2 44.8(3) 6 5_565 ?
O2 Si Ca2 151.7(3) . 5_565 ?
O1 Si Na2 97.3(3) . 5_565 ?
O3 Si Na2 71.0(3) 1_556 5_565 ?
O4 Si Na2 44.8(3) 6 5_565 ?
O2 Si Na2 151.7(3) . 5_565 ?
Ca2 Si Na2 0.00(14) 5_565 5_565 ?
O1 Si Na1 65.7(3) . 2_665 ?
O3 Si Na1 118.5(3) 1_556 2_665 ?
O4 Si Na1 133.1(3) 6 2_665 ?
O2 Si Na1 42.0(2) . 2_665 ?
Ca2 Si Na1 162.23(14) 5_565 2_665 ?
Na2 Si Na1 162.23(14) 5_565 2_665 ?
O1 Si Ca2 42.2(2) . 2_664 ?
O3 Si Ca2 123.4(3) 1_556 2_664 ?
O4 Si Ca2 66.2(3) 6 2_664 ?
O2 Si Ca2 121.4(3) . 2_664 ?
Ca2 Si Ca2 68.23(11) 5_565 2_664 ?
Na2 Si Ca2 68.23(11) 5_565 2_664 ?
Na1 Si Ca2 94.53(14) 2_665 2_664 ?
O1 Si Na2 42.2(2) . 2_664 ?
O3 Si Na2 123.4(3) 1_556 2_664 ?
O4 Si Na2 66.2(3) 6 2_664 ?
O2 Si Na2 121.4(3) . 2_664 ?
Ca2 Si Na2 68.23(11) 5_565 2_664 ?
Na2 Si Na2 68.23(11) 5_565 2_664 ?
Na1 Si Na2 94.53(14) 2_665 2_664 ?
Ca2 Si Na2 0.00(13) 2_664 2_664 ?
O1 Si Na2 78.1(3) . 2_665 ?
O3 Si Na2 33.4(3) 1_556 2_665 ?
O4 Si Na2 109.6(3) 6 2_665 ?
O2 Si Na2 134.5(3) . 2_665 ?
Ca2 Si Na2 64.86(11) 5_565 2_665 ?
Na2 Si Na2 64.86(11) 5_565 2_665 ?
Na1 Si Na2 113.80(15) 2_665 2_665 ?
Ca2 Si Na2 92.89(11) 2_664 2_665 ?
Na2 Si Na2 92.89(11) 2_664 2_665 ?
O1 Si Ca2 78.1(3) . 2_665 ?
O3 Si Ca2 33.4(3) 1_556 2_665 ?
O4 Si Ca2 109.6(3) 6 2_665 ?
O2 Si Ca2 134.5(3) . 2_665 ?
Ca2 Si Ca2 64.86(11) 5_565 2_665 ?
Na2 Si Ca2 64.86(11) 5_565 2_665 ?
Na1 Si Ca2 113.80(15) 2_665 2_665 ?
Ca2 Si Ca2 92.89(11) 2_664 2_665 ?
Na2 Si Ca2 92.89(11) 2_664 2_665 ?
Na2 Si Ca2 0.00(10) 2_665 2_665 ?
O2 Al O4 117.1(4) 3_665 1_556 ?
O2 Al O1 104.8(3) 3_665 . ?
O4 Al O1 108.4(4) 1_556 . ?
O2 Al O3 113.2(3) 3_665 4 ?
O4 Al O3 104.8(4) 1_556 4 ?
O1 Al O3 108.2(3) . 4 ?
O2 Al Ca2 155.9(3) 3_665 3_655 ?
O4 Al Ca2 67.3(2) 1_556 3_655 ?
O1 Al Ca2 95.3(3) . 3_655 ?
O3 Al Ca2 46.2(2) 4 3_655 ?
O2 Al Na2 155.9(3) 3_665 3_655 ?
O4 Al Na2 67.3(2) 1_556 3_655 ?
O1 Al Na2 95.3(3) . 3_655 ?
O3 Al Na2 46.2(2) 4 3_655 ?
Ca2 Al Na2 0.0 3_655 3_655 ?
O2 Al Na1 41.5(2) 3_665 2_665 ?
O4 Al Na1 121.8(3) 1_556 2_665 ?
O1 Al Na1 64.2(2) . 2_665 ?
O3 Al Na1 133.1(3) 4 2_665 ?
Ca2 Al Na1 158.92(13) 3_655 2_665 ?
Na2 Al Na1 158.92(13) 3_655 2_665 ?
O2 Al Ca2 120.6(3) 3_665 2_664 ?
O4 Al Ca2 119.9(3) 1_556 2_664 ?
O1 Al Ca2 41.6(2) . 2_664 ?
O3 Al Ca2 66.6(3) 4 2_664 ?
Ca2 Al Ca2 67.38(11) 3_655 2_664 ?
Na2 Al Ca2 67.38(11) 3_655 2_664 ?
Na1 Al Ca2 92.62(13) 2_665 2_664 ?
O2 Al Na2 120.6(3) 3_665 2_664 ?
O4 Al Na2 119.9(3) 1_556 2_664 ?
O1 Al Na2 41.6(2) . 2_664 ?
O3 Al Na2 66.6(3) 4 2_664 ?
Ca2 Al Na2 67.38(11) 3_655 2_664 ?
Na2 Al Na2 67.38(11) 3_655 2_664 ?
Na1 Al Na2 92.62(13) 2_665 2_664 ?
Ca2 Al Na2 0.0(2) 2_664 2_664 ?
O2 Al Na2 133.5(3) 3_665 2_665 ?
O4 Al Na2 33.5(2) 1_556 2_665 ?
O1 Al Na2 75.5(2) . 2_665 ?
O3 Al Na2 110.4(2) 4 2_665 ?
Ca2 Al Na2 64.23(11) 3_655 2_665 ?
Na2 Al Na2 64.23(11) 3_655 2_665 ?
Na1 Al Na2 111.63(16) 2_665 2_665 ?
Ca2 Al Na2 90.94(12) 2_664 2_665 ?
Na2 Al Na2 90.94(12) 2_664 2_665 ?
O2 Al Ca2 133.5(3) 3_665 2_665 ?
O4 Al Ca2 33.5(2) 1_556 2_665 ?
O1 Al Ca2 75.5(2) . 2_665 ?
O3 Al Ca2 110.4(2) 4 2_665 ?
Ca2 Al Ca2 64.23(11) 3_655 2_665 ?
Na2 Al Ca2 64.23(11) 3_655 2_665 ?
Na1 Al Ca2 111.63(16) 2_665 2_665 ?
Ca2 Al Ca2 90.94(12) 2_664 2_665 ?
Na2 Al Ca2 90.94(12) 2_664 2_665 ?
Na2 Al Ca2 0.0(2) 2_665 2_665 ?
Si O1 Al 138.3(3) . . ?
Si O1 Ca2 110.0(4) . 2_664 ?
Al O1 Ca2 108.7(3) . 2_664 ?
Si O1 Na2 110.0(4) . 2_664 ?
Al O1 Na2 108.7(3) . 2_664 ?
Ca2 O1 Na2 0.00(16) 2_664 2_664 ?
Si O1 Na1 84.4(3) . 2_665 ?
Al O1 Na1 83.8(3) . 2_665 ?
Ca2 O1 Na1 128.3(3) 2_664 2_665 ?
Na2 O1 Na1 128.3(3) 2_664 2_665 ?
Si O2 Al 140.7(4) . 5_565 ?
Si O2 Na1 109.1(4) . 2_665 ?
Al O2 Na1 108.8(3) 5_565 2_665 ?
Si O3 Al 126.8(4) 1_554 6_554 ?
Si O3 Ca2 124.4(4) 1_554 2_664 ?
Al O3 Ca2 101.4(3) 6_554 2_664 ?
Si O3 Na2 124.4(4) 1_554 2_664 ?
Al O3 Na2 101.4(3) 6_554 2_664 ?
Ca2 O3 Na2 0.00(18) 2_664 2_664 ?
Si O3 Ca2 79.3(3) 1_554 5_564 ?
Al O3 Ca2 81.8(3) 6_554 5_564 ?
Ca2 O3 Ca2 82.4(2) 2_664 5_564 ?
Na2 O3 Ca2 82.4(2) 2_664 5_564 ?
Si O4 Al 126.9(5) 4_554 1_554 ?
Si O4 Ca2 105.8(3) 4_554 2_664 ?
Al O4 Ca2 122.6(4) 1_554 2_664 ?
Si O4 Na2 105.8(3) 4_554 2_664 ?
Al O4 Na2 122.6(4) 1_554 2_664 ?
Ca2 O4 Na2 0.0(3) 2_664 2_664 ?
Si O4 Ca2 83.9(3) 4_554 3_654 ?
Al O4 Ca2 80.7(3) 1_554 3_654 ?
Ca2 O4 Ca2 84.5(2) 2_664 3_654 ?
Na2 O4 Ca2 84.5(2) 2_664 3_654 ?
Si O4 Na2 83.9(3) 4_554 3_654 ?
Al O4 Na2 80.7(3) 1_554 3_654 ?
Ca2 O4 Na2 84.5(2) 2_664 3_654 ?
Na2 O4 Na2 84.5(2) 2_664 3_654 ?
Ca2 O4 Na2 0.00(18) 3_654 3_654 ?
OW Na1 OW 25.5(9) 6_654 4_554 ?
OW Na1 OW 25.5(9) 6_654 2_664 ?
OW Na1 OW 25.5(9) 4_554 2_664 ?
OW Na1 O2 94.5(9) 6_654 2_664 ?
OW Na1 O2 117.5(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 94.5(9) 4_554 6_654 ?
OW Na1 O2 117.5(6) 2_664 6_654 ?
O2 Na1 O2 115.26(16) 2_664 6_654 ?
OW Na1 O2 117.5(6) 6_654 4_554 ?
OW Na1 O2 95.8(9) 4_554 4_554 ?
OW Na1 O2 94.5(9) 2_664 4_554 ?
O2 Na1 O2 115.26(16) 2_664 4_554 ?
O2 Na1 O2 115.26(16) 6_654 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 71.1(7) 2_664 6_655 ?
O2 Na1 OW 72.2(8) 6_654 6_655 ?
O2 Na1 OW 88.8(4) 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 72.2(8) 2_664 2_665 ?
O2 Na1 OW 88.8(4) 6_654 2_665 ?
O2 Na1 OW 71.1(7) 4_554 2_665 ?
OW Na1 OW 20.0(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 88.8(4) 2_664 4 ?
O2 Na1 OW 71.1(7) 6_654 4 ?
O2 Na1 OW 72.2(8) 4_554 4 ?
OW Na1 OW 20.0(7) 6_655 4 ?
OW Na1 OW 20.0(7) 2_665 4 ?
OW Na1 O1 79.4(5) 6_654 6_654 ?
OW Na1 O1 100.3(10) 4_554 6_654 ?
OW Na1 O1 102.3(9) 2_664 6_654 ?
O2 Na1 O1 61.3(2) 2_664 6_654 ?
O2 Na1 O1 58.4(2) 6_654 6_654 ?
O2 Na1 O1 163.0(4) 4_554 6_654 ?
OW Na1 O1 74.3(5) 6_655 6_654 ?
OW Na1 O1 92.5(7) 2_665 6_654 ?
OW Na1 O1 90.9(7) 4 6_654 ?
OW Na1 O1 100.3(10) 6_654 2_664 ?
OW Na1 O1 102.3(9) 4_554 2_664 ?
OW Na1 O1 79.4(5) 2_664 2_664 ?
O2 Na1 O1 58.4(2) 2_664 2_664 ?
O2 Na1 O1 163.0(4) 6_654 2_664 ?
O2 Na1 O1 61.3(2) 4_554 2_664 ?
OW Na1 O1 90.9(7) 6_655 2_664 ?
OW Na1 O1 74.3(5) 2_665 2_664 ?
OW Na1 O1 92.5(7) 4 2_664 ?
O1 Na1 O1 119.49(5) 6_654 2_664 ?
OW Na1 O1 102.3(9) 6_654 4_554 ?
OW Na1 O1 79.4(5) 4_554 4_554 ?
OW Na1 O1 100.3(10) 2_664 4_554 ?
O2 Na1 O1 163.0(4) 2_664 4_554 ?
O2 Na1 O1 61.3(2) 6_654 4_554 ?
O2 Na1 O1 58.4(2) 4_554 4_554 ?
OW Na1 O1 92.5(7) 6_655 4_554 ?
OW Na1 O1 90.9(7) 2_665 4_554 ?
OW Na1 O1 74.3(5) 4 4_554 ?
O1 Na1 O1 119.49(5) 6_654 4_554 ?
O1 Na1 O1 119.49(5) 2_664 4_554 ?
OW Na1 Si 91.3(7) 6_654 6_654 ?
OW Na1 Si 102.4(10) 4_554 6_654 ?
OW Na1 Si 116.8(7) 2_664 6_654 ?
O2 Na1 Si 87.26(19) 2_664 6_654 ?
O2 Na1 Si 28.92(19) 6_654 6_654 ?
O2 Na1 Si 140.0(3) 4_554 6_654 ?
OW Na1 Si 66.7(6) 6_655 6_654 ?
OW Na1 Si 86.7(5) 2_665 6_654 ?
OW Na1 Si 75.9(8) 4 6_654 ?
O1 Na1 Si 29.94(14) 6_654 6_654 ?
O1 Na1 Si 144.2(2) 2_664 6_654 ?
O1 Na1 Si 90.23(15) 4_554 6_654 ?
OW Na1 Si 102.4(10) 6_654 2_664 ?
OW Na1 Si 116.8(7) 4_554 2_664 ?
OW Na1 Si 91.3(7) 2_664 2_664 ?
O2 Na1 Si 28.92(19) 2_664 2_664 ?
O2 Na1 Si 140.0(3) 6_654 2_664 ?
O2 Na1 Si 87.26(19) 4_554 2_664 ?
OW Na1 Si 75.9(8) 6_655 2_664 ?
OW Na1 Si 66.7(6) 2_665 2_664 ?
OW Na1 Si 86.7(5) 4 2_664 ?
O1 Na1 Si 90.23(15) 6_654 2_664 ?
O1 Na1 Si 29.94(14) 2_664 2_664 ?
O1 Na1 Si 144.2(2) 4_554 2_664 ?
Si Na1 Si 114.55(11) 6_654 2_664 ?
OW Na1 Si 116.8(7) 6_654 4_554 ?
OW Na1 Si 91.3(7) 4_554 4_554 ?
OW Na1 Si 102.4(10) 2_664 4_554 ?
O2 Na1 Si 140.0(3) 2_664 4_554 ?
O2 Na1 Si 87.26(19) 6_654 4_554 ?
O2 Na1 Si 28.92(19) 4_554 4_554 ?
OW Na1 Si 86.7(5) 6_655 4_554 ?
OW Na1 Si 75.9(8) 2_665 4_554 ?
OW Na1 Si 66.7(6) 4 4_554 ?
O1 Na1 Si 144.2(2) 6_654 4_554 ?
O1 Na1 Si 90.23(15) 2_664 4_554 ?
O1 Na1 Si 29.94(14) 4_554 4_554 ?
Si Na1 Si 114.55(11) 6_654 4_554 ?
Si Na1 Si 114.55(11) 2_664 4_554 ?
OW Na1 Al 90.5(6) 6_654 6_654 ?
OW Na1 Al 115.8(8) 4_554 6_654 ?
OW Na1 Al 104.2(10) 2_664 6_654 ?
O2 Na1 Al 29.76(18) 2_664 6_654 ?
O2 Na1 Al 86.4(2) 6_654 6_654 ?
O2 Na1 Al 140.6(2) 4_554 6_654 ?
OW Na1 Al 66.0(5) 6_655 6_654 ?
OW Na1 Al 77.3(8) 2_665 6_654 ?
OW Na1 Al 86.0(5) 4 6_654 ?
O1 Na1 Al 32.00(14) 6_654 6_654 ?
O1 Na1 Al 88.10(15) 2_664 6_654 ?
O1 Na1 Al 146.1(2) 4_554 6_654 ?
Si Na1 Al 57.84(8) 6_654 6_654 ?
Si Na1 Al 58.40(8) 2_664 6_654 ?
Si Na1 Al 152.5(3) 4_554 6_654 ?
OW Na1 Al 104.2(10) 6_654 4_554 ?
OW Na1 Al 90.5(6) 4_554 4_554 ?
OW Na1 Al 115.8(8) 2_664 4_554 ?
O2 Na1 Al 140.6(2) 2_664 4_554 ?
O2 Na1 Al 29.76(18) 6_654 4_554 ?
O2 Na1 Al 86.4(2) 4_554 4_554 ?
OW Na1 Al 77.3(8) 6_655 4_554 ?
OW Na1 Al 86.0(5) 2_665 4_554 ?
OW Na1 Al 66.0(5) 4 4_554 ?
O1 Na1 Al 88.10(15) 6_654 4_554 ?
O1 Na1 Al 146.1(2) 2_664 4_554 ?
O1 Na1 Al 32.00(14) 4_554 4_554 ?
Si Na1 Al 58.40(8) 6_654 4_554 ?
Si Na1 Al 152.5(3) 2_664 4_554 ?
Si Na1 Al 57.84(8) 4_554 4_554 ?
Al Na1 Al 114.56(12) 6_654 4_554 ?
OW Na1 Al 115.8(8) 6_654 2_664 ?
OW Na1 Al 104.2(10) 4_554 2_664 ?
OW Na1 Al 90.5(6) 2_664 2_664 ?
O2 Na1 Al 86.4(2) 2_664 2_664 ?
O2 Na1 Al 140.6(2) 6_654 2_664 ?
O2 Na1 Al 29.76(18) 4_554 2_664 ?
OW Na1 Al 86.0(5) 6_655 2_664 ?
OW Na1 Al 66.0(5) 2_665 2_664 ?
OW Na1 Al 77.3(8) 4 2_664 ?
O1 Na1 Al 146.1(2) 6_654 2_664 ?
O1 Na1 Al 32.00(14) 2_664 2_664 ?
O1 Na1 Al 88.10(15) 4_554 2_664 ?
Si Na1 Al 152.5(3) 6_654 2_664 ?
Si Na1 Al 57.84(8) 2_664 2_664 ?
Si Na1 Al 58.40(8) 4_554 2_664 ?
Al Na1 Al 114.56(12) 6_654 2_664 ?
Al Na1 Al 114.56(12) 4_554 2_664 ?
OC1 Na2 O1 117.9(7) 3_665 2_665 ?
OC1 Na2 OC1 57.0(5) 3_665 5_665 ?
O1 Na2 OC1 117.5(7) 2_665 5_665 ?
OC1 Na2 OC2 51.2(6) 3_665 2_665 ?
O1 Na2 OC2 77.3(4) 2_665 2_665 ?
OC1 Na2 OC2 51.4(6) 5_665 2_665 ?
OC1 Na2 O4 100.1(4) 3_665 2_665 ?
O1 Na2 O4 88.4(3) 2_665 2_665 ?
OC1 Na2 O4 150.8(6) 5_665 2_665 ?
OC2 Na2 O4 130.9(6) 2_665 2_665 ?
OC1 Na2 OC2 62.5(4) 3_665 5_665 ?
O1 Na2 OC2 137.5(5) 2_665 5_665 ?
OC1 Na2 OC2 22.6(4) 5_665 5_665 ?
OC2 Na2 OC2 73.1(5) 2_665 5_665 ?
O4 Na2 OC2 134.1(5) 2_665 5_665 ?
OC1 Na2 O3 152.8(6) 3_665 2_665 ?
O1 Na2 O3 87.4(3) 2_665 2_665 ?
OC1 Na2 O3 104.0(4) 5_665 2_665 ?
OC2 Na2 O3 135.1(6) 2_665 2_665 ?
O4 Na2 O3 89.7(2) 2_665 2_665 ?
OC2 Na2 O3 92.5(3) 5_665 2_665 ?
OC1 Na2 OC2 22.6(4) 3_665 3_665 ?
O1 Na2 OC2 138.0(5) 2_665 3_665 ?
OC1 Na2 OC2 62.5(4) 5_665 3_665 ?
OC2 Na2 OC2 72.8(5) 2_665 3_665 ?
O4 Na2 OC2 89.4(3) 2_665 3_665 ?
OC2 Na2 OC2 57.9(3) 5_665 3_665 ?
O3 Na2 OC2 134.5(5) 2_665 3_665 ?
OC1 Na2 OC1 70.1(6) 3_665 2_664 ?
O1 Na2 OC1 170.9(4) 2_665 2_664 ?
OC1 Na2 OC1 70.0(7) 5_665 2_664 ?
OC2 Na2 OC1 111.8(3) 2_665 2_664 ?
O4 Na2 OC1 85.8(6) 2_665 2_664 ?
OC2 Na2 OC1 48.9(6) 5_665 2_664 ?
O3 Na2 OC1 85.6(5) 2_665 2_664 ?
OC2 Na2 OC1 49.0(6) 3_665 2_664 ?
OC1 Na2 C2 35.0(6) 3_665 1_665 ?
O1 Na2 C2 143.1(8) 2_665 1_665 ?
OC1 Na2 C2 34.9(6) 5_665 1_665 ?
OC2 Na2 C2 65.8(9) 2_665 1_665 ?
O4 Na2 C2 115.8(5) 2_665 1_665 ?
OC2 Na2 C2 29.26(15) 5_665 1_665 ?
O3 Na2 C2 118.2(5) 2_665 1_665 ?
OC2 Na2 C2 29.26(15) 3_665 1_665 ?
OC1 Na2 C2 46.0(7) 2_664 1_665 ?
OC1 Na2 C1 28.73(18) 3_665 1_665 ?
O1 Na2 C1 118.0(9) 2_665 1_665 ?
OC1 Na2 C1 28.74(18) 5_665 1_665 ?
OC2 Na2 C1 40.7(8) 2_665 1_665 ?
O4 Na2 C1 128.1(4) 2_665 1_665 ?
OC2 Na2 C1 40.6(6) 5_665 1_665 ?
O3 Na2 C1 131.8(4) 2_665 1_665 ?
OC2 Na2 C1 40.5(6) 3_665 1_665 ?
OC1 Na2 C1 71.1(7) 2_664 1_665 ?
C2 Na2 C1 25.1(10) 1_665 1_665 ?
OC1 Na2 O4 123.0(5) 3_665 5_666 ?
O1 Na2 O4 57.7(2) 2_665 5_666 ?
OC1 Na2 O4 75.3(5) 5_665 5_666 ?
OC2 Na2 O4 75.8(6) 2_665 5_666 ?
O4 Na2 O4 133.3(2) 2_665 5_666 ?
OC2 Na2 O4 85.6(3) 5_665 5_666 ?
O3 Na2 O4 60.6(3) 2_665 5_666 ?
OC2 Na2 O4 137.2(3) 3_665 5_666 ?
OC1 Na2 O4 122.9(7) 2_664 5_666 ?
C2 Na2 O4 110.0(4) 1_665 5_666 ?
C1 Na2 O4 97.5(5) 1_665 5_666 ?
OC1 Na2 Si 77.7(3) 3_665 3_665 ?
O1 Na2 Si 82.3(2) 2_665 3_665 ?
OC1 Na2 Si 134.7(3) 5_665 3_665 ?
OC2 Na2 Si 101.7(6) 2_665 3_665 ?
O4 Na2 Si 29.4(2) 2_665 3_665 ?
OC2 Na2 Si 132.9(2) 5_665 3_665 ?
O3 Na2 Si 117.9(2) 2_665 3_665 ?
OC2 Na2 Si 75.66(17) 3_665 3_665 ?
OC1 Na2 Si 95.8(6) 2_664 3_665 ?
C2 Na2 Si 104.91(15) 1_665 3_665 ?
C1 Na2 Si 106.21(12) 1_665 3_665 ?
O4 Na2 Si 139.70(19) 5_666 3_665 ?
OC1 Na2 Al 136.4(3) 3_665 5_665 ?
O1 Na2 Al 80.3(2) 2_665 5_665 ?
OC1 Na2 Al 79.4(3) 5_665 5_665 ?
OC2 Na2 Al 102.8(6) 2_665 5_665 ?
O4 Na2 Al 120.8(2) 2_665 5_665 ?
OC2 Na2 Al 77.37(17) 5_665 5_665 ?
O3 Na2 Al 32.5(2) 2_665 5_665 ?
OC2 Na2 Al 134.6(3) 3_665 5_665 ?
OC1 Na2 Al 96.7(6) 2_664 5_665 ?
C2 Na2 Al 106.63(15) 1_665 5_665 ?
C1 Na2 Al 107.85(14) 1_665 5_665 ?
O4 Na2 Al 32.03(18) 5_666 5_665 ?
Si Na2 Al 145.89(14) 3_665 5_665 ?
OC1 Na2 Si 125.5(6) 3_665 2_665 ?
O1 Na2 Si 27.8(2) 2_665 2_665 ?
OC1 Na2 Si 97.8(6) 5_665 2_665 ?
OC2 Na2 Si 74.9(4) 2_665 2_665 ?
O4 Na2 Si 111.0(2) 2_665 2_665 ?
OC2 Na2 Si 113.2(4) 5_665 2_665 ?
O3 Na2 Si 72.43(19) 2_665 2_665 ?
OC2 Na2 Si 147.7(5) 3_665 2_665 ?
OC1 Na2 Si 151.7(7) 2_664 2_665 ?
C2 Na2 Si 131.6(6) 1_665 2_665 ?
C1 Na2 Si 110.7(8) 1_665 2_665 ?
O4 Na2 Si 29.88(16) 5_666 2_665 ?
Si Na2 Si 109.96(13) 3_665 2_665 ?
Al Na2 Si 55.33(12) 5_665 2_665 ?
OC1 Na2 Al 97.2(6) 3_665 2_665 ?
O1 Na2 Al 29.69(19) 2_665 2_665 ?
OC1 Na2 Al 126.1(6) 5_665 2_665 ?
OC2 Na2 Al 75.2(4) 2_665 2_665 ?
O4 Na2 Al 70.1(2) 2_665 2_665 ?
OC2 Na2 Al 148.3(5) 5_665 2_665 ?
O3 Na2 Al 109.9(2) 2_665 2_665 ?
OC2 Na2 Al 112.3(4) 3_665 2_665 ?
OC1 Na2 Al 150.6(7) 2_664 2_665 ?
C2 Na2 Al 131.2(6) 1_665 2_665 ?
C1 Na2 Al 110.7(8) 1_665 2_665 ?
O4 Na2 Al 86.38(17) 5_666 2_665 ?
Si Na2 Al 55.03(12) 3_665 2_665 ?
Al Na2 Al 109.74(13) 5_665 2_665 ?
Si Na2 Al 56.88(10) 2_665 2_665 ?
OC1 Na2 Si 139.3(6) 3_665 2_664 ?
O1 Na2 Si 102.3(2) 2_665 2_664 ?
OC1 Na2 Si 110.4(5) 5_665 2_664 ?
OC2 Na2 Si 154.6(6) 2_665 2_664 ?
O4 Na2 Si 74.03(19) 2_665 2_664 ?
OC2 Na2 Si 92.3(4) 5_665 2_664 ?
O3 Na2 Si 22.18(18) 2_665 2_664 ?
OC2 Na2 Si 117.3(5) 3_665 2_664 ?
OC1 Na2 Si 69.3(4) 2_664 2_664 ?
C2 Na2 Si 110.7(7) 1_665 2_664 ?
C1 Na2 Si 132.2(7) 1_665 2_664 ?
O4 Na2 Si 82.63(16) 5_666 2_664 ?
Si Na2 Si 103.40(12) 3_665 2_664 ?
Al Na2 Si 52.89(10) 5_665 2_664 ?
Si Na2 Si 92.89(11) 2_665 2_664 ?
Al Na2 Si 116.95(13) 2_665 2_664 ?
OC1 Na2 Al 109.7(4) 3_665 2_664 ?
O1 Na2 Al 102.1(2) 2_665 2_664 ?
OC1 Na2 Al 140.1(6) 5_665 2_664 ?
OC2 Na2 Al 153.1(6) 2_665 2_664 ?
O4 Na2 Al 23.90(18) 2_665 2_664 ?
OC2 Na2 Al 118.1(5) 5_665 2_664 ?
O3 Na2 Al 71.1(2) 2_665 2_664 ?
OC2 Na2 Al 92.1(4) 3_665 2_664 ?
OC1 Na2 Al 70.1(4) 2_664 2_664 ?
C2 Na2 Al 110.9(7) 1_665 2_664 ?
C1 Na2 Al 132.1(7) 1_665 2_664 ?
O4 Na2 Al 127.11(18) 5_666 2_664 ?
Si Na2 Al 52.16(10) 3_665 2_664 ?
Al Na2 Al 103.61(12) 5_665 2_664 ?
Si Na2 Al 116.90(12) 2_665 2_664 ?
Al Na2 Al 90.94(12) 2_665 2_664 ?
Si Na2 Al 52.27(8) 2_664 2_664 ?
OC1 Na2 Na2 82.9(4) 3_665 6_655 ?
O1 Na2 Na2 75.0(2) 2_665 6_655 ?
OC1 Na2 Na2 43.2(6) 5_665 6_655 ?
OC2 Na2 Na2 40.0(6) 2_665 6_655 ?
O4 Na2 Na2 162.32(19) 2_665 6_655 ?
OC2 Na2 Na2 62.7(4) 5_665 6_655 ?
O3 Na2 Na2 95.4(2) 2_665 6_655 ?
OC2 Na2 Na2 98.9(3) 3_665 6_655 ?
OC1 Na2 Na2 111.5(5) 2_664 6_655 ?
C2 Na2 Na2 76.4(6) 1_665 6_655 ?
C1 Na2 Na2 58.4(6) 1_665 6_655 ?
O4 Na2 Na2 40.11(15) 5_666 6_655 ?
Si Na2 Na2 138.62(10) 3_665 6_655 ?
Al Na2 Na2 62.92(14) 5_665 6_655 ?
Si Na2 Na2 55.15(10) 2_665 6_655 ?
Al Na2 Na2 92.31(11) 2_665 6_655 ?
Si Na2 Na2 114.88(12) 2_664 6_655 ?
Al Na2 Na2 166.43(11) 2_664 6_655 ?
OC1 Na2 Ca2 82.9(4) 3_665 6_655 ?
O1 Na2 Ca2 75.0(2) 2_665 6_655 ?
OC1 Na2 Ca2 43.2(6) 5_665 6_655 ?
OC2 Na2 Ca2 40.0(6) 2_665 6_655 ?
O4 Na2 Ca2 162.32(19) 2_665 6_655 ?
OC2 Na2 Ca2 62.7(4) 5_665 6_655 ?
O3 Na2 Ca2 95.4(2) 2_665 6_655 ?
OC2 Na2 Ca2 98.9(3) 3_665 6_655 ?
OC1 Na2 Ca2 111.5(5) 2_664 6_655 ?
C2 Na2 Ca2 76.4(6) 1_665 6_655 ?
C1 Na2 Ca2 58.4(6) 1_665 6_655 ?
O4 Na2 Ca2 40.11(15) 5_666 6_655 ?
Si Na2 Ca2 138.62(10) 3_665 6_655 ?
Al Na2 Ca2 62.92(14) 5_665 6_655 ?
Si Na2 Ca2 55.15(10) 2_665 6_655 ?
Al Na2 Ca2 92.31(11) 2_665 6_655 ?
Si Na2 Ca2 114.88(12) 2_664 6_655 ?
Al Na2 Ca2 166.43(11) 2_664 6_655 ?
Na2 Na2 Ca2 0.00(15) 6_655 6_655 ?
C2 C1 C2 180.00(3) . 2 ?
C2 C1 OC1 76(2) . 3 ?
C2 C1 OC1 104(2) 2 3 ?
C2 C1 OC1 76(2) . . ?
C2 C1 OC1 104(2) 2 . ?
OC1 C1 OC1 114.7(16) 3 . ?
C2 C1 OC1 76(2) . 5 ?
C2 C1 OC1 104(2) 2 5 ?
OC1 C1 OC1 114.7(16) 3 5 ?
OC1 C1 OC1 114.7(16) . 5 ?
C2 C1 OC2 47.1(10) . 5 ?
C2 C1 OC2 132.9(10) 2 5 ?
OC1 C1 OC2 101(2) 3 5 ?
OC1 C1 OC2 102(2) . 5 ?
OC1 C1 OC2 29.4(12) 5 5 ?
C2 C1 OC2 47.1(10) . 3 ?
C2 C1 OC2 132.9(10) 2 3 ?
OC1 C1 OC2 29.4(12) 3 3 ?
OC1 C1 OC2 101(2) . 3 ?
OC1 C1 OC2 102(2) 5 3 ?
OC2 C1 OC2 78.7(15) 5 3 ?
C2 C1 OC2 47.1(10) . . ?
C2 C1 OC2 132.9(10) 2 . ?
OC1 C1 OC2 102(2) 3 . ?
OC1 C1 OC2 29.4(12) . . ?
OC1 C1 OC2 101(2) 5 . ?
OC2 C1 OC2 78.7(15) 5 . ?
OC2 C1 OC2 78.7(15) 3 . ?
C2 C1 OC2 133.0(10) . 4 ?
C2 C1 OC2 47.0(10) 2 4 ?
OC1 C1 OC2 151(3) 3 4 ?
OC1 C1 OC2 79.0(17) . 4 ?
OC1 C1 OC2 78.5(17) 5 4 ?
OC2 C1 OC2 101.39(17) 5 4 ?
OC2 C1 OC2 180(2) 3 4 ?
OC2 C1 OC2 101.39(17) . 4 ?
C2 C1 OC2 133.0(10) . 6 ?
C2 C1 OC2 47.0(10) 2 6 ?
OC1 C1 OC2 79.0(17) 3 6 ?
OC1 C1 OC2 78.5(17) . 6 ?
OC1 C1 OC2 151(3) 5 6 ?
OC2 C1 OC2 180(2) 5 6 ?
OC2 C1 OC2 101.39(17) 3 6 ?
OC2 C1 OC2 101.39(17) . 6 ?
OC2 C1 OC2 78.5(15) 4 6 ?
C2 C1 OC2 133.0(10) . 2 ?
C2 C1 OC2 47.0(10) 2 2 ?
OC1 C1 OC2 78.5(17) 3 2 ?
OC1 C1 OC2 151(3) . 2 ?
OC1 C1 OC2 79.0(17) 5 2 ?
OC2 C1 OC2 101.39(17) 5 2 ?
OC2 C1 OC2 101.39(17) 3 2 ?
OC2 C1 OC2 180(2) . 2 ?
OC2 C1 OC2 78.5(15) 4 2 ?
OC2 C1 OC2 78.5(15) 6 2 ?
C2 C1 Na2 75.6(9) . 5_565 ?
C2 C1 Na2 104.4(9) 2 5_565 ?
OC1 C1 Na2 58.2(13) 3 5_565 ?
OC1 C1 Na2 57.9(13) . 5_565 ?
OC1 C1 Na2 152(3) 5 5_565 ?
OC2 C1 Na2 122.6(18) 5 5_565 ?
OC2 C1 Na2 58.2(9) 3 5_565 ?
OC2 C1 Na2 58.6(9) . 5_565 ?
OC2 C1 Na2 121.8(11) 4 5_565 ?
OC2 C1 Na2 57.5(4) 6 5_565 ?
OC2 C1 Na2 121.4(11) 2 5_565 ?
C2 C1 Ca2 75.6(9) . 5_565 ?
C2 C1 Ca2 104.4(9) 2 5_565 ?
OC1 C1 Ca2 58.2(13) 3 5_565 ?
OC1 C1 Ca2 57.9(13) . 5_565 ?
OC1 C1 Ca2 152(3) 5 5_565 ?
OC2 C1 Ca2 122.6(18) 5 5_565 ?
OC2 C1 Ca2 58.2(9) 3 5_565 ?
OC2 C1 Ca2 58.6(9) . 5_565 ?
OC2 C1 Ca2 121.8(11) 4 5_565 ?
OC2 C1 Ca2 57.5(4) 6 5_565 ?
OC2 C1 Ca2 121.4(11) 2 5_565 ?
Na2 C1 Ca2 0.00(9) 5_565 5_565 ?
C2 C1 Ca2 75.6(9) . 1_445 ?
C2 C1 Ca2 104.4(9) 2 1_445 ?
OC1 C1 Ca2 57.9(13) 3 1_445 ?
OC1 C1 Ca2 152(3) . 1_445 ?
OC1 C1 Ca2 58.2(13) 5 1_445 ?
OC2 C1 Ca2 58.2(9) 5 1_445 ?
OC2 C1 Ca2 58.6(9) 3 1_445 ?
OC2 C1 Ca2 122.6(18) . 1_445 ?
OC2 C1 Ca2 121.4(11) 4 1_445 ?
OC2 C1 Ca2 121.8(11) 6 1_445 ?
OC2 C1 Ca2 57.5(4) 2 1_445 ?
Na2 C1 Ca2 114.0(7) 5_565 1_445 ?
Ca2 C1 Ca2 114.0(7) 5_565 1_445 ?
C2 C1 Na2 75.6(9) . 1_445 ?
C2 C1 Na2 104.4(9) 2 1_445 ?
OC1 C1 Na2 57.9(13) 3 1_445 ?
OC1 C1 Na2 152(3) . 1_445 ?
OC1 C1 Na2 58.2(13) 5 1_445 ?
OC2 C1 Na2 58.2(9) 5 1_445 ?
OC2 C1 Na2 58.6(9) 3 1_445 ?
OC2 C1 Na2 122.6(18) . 1_445 ?
OC2 C1 Na2 121.4(11) 4 1_445 ?
OC2 C1 Na2 121.8(11) 6 1_445 ?
OC2 C1 Na2 57.5(4) 2 1_445 ?
Na2 C1 Na2 114.0(7) 5_565 1_445 ?
Ca2 C1 Na2 114.0(7) 5_565 1_445 ?
Ca2 C1 Na2 0.0(2) 1_445 1_445 ?
C2 C1 Ca2 75.6(9) . 3_655 ?
C2 C1 Ca2 104.4(9) 2 3_655 ?
OC1 C1 Ca2 152(3) 3 3_655 ?
OC1 C1 Ca2 58.2(13) . 3_655 ?
OC1 C1 Ca2 57.9(13) 5 3_655 ?
OC2 C1 Ca2 58.6(9) 5 3_655 ?
OC2 C1 Ca2 122.6(18) 3 3_655 ?
OC2 C1 Ca2 58.2(9) . 3_655 ?
OC2 C1 Ca2 57.5(4) 4 3_655 ?
OC2 C1 Ca2 121.4(11) 6 3_655 ?
OC2 C1 Ca2 121.8(11) 2 3_655 ?
Na2 C1 Ca2 114.0(7) 5_565 3_655 ?
Ca2 C1 Ca2 114.0(7) 5_565 3_655 ?
Ca2 C1 Ca2 114.0(7) 1_445 3_655 ?
Na2 C1 Ca2 114.0(7) 1_445 3_655 ?
C2 C1 Na2 75.6(9) . 3_655 ?
C2 C1 Na2 104.4(9) 2 3_655 ?
OC1 C1 Na2 152(3) 3 3_655 ?
OC1 C1 Na2 58.2(13) . 3_655 ?
OC1 C1 Na2 57.9(13) 5 3_655 ?
OC2 C1 Na2 58.6(9) 5 3_655 ?
OC2 C1 Na2 122.6(18) 3 3_655 ?
OC2 C1 Na2 58.2(9) . 3_655 ?
OC2 C1 Na2 57.5(4) 4 3_655 ?
OC2 C1 Na2 121.4(11) 6 3_655 ?
OC2 C1 Na2 121.8(11) 2 3_655 ?
Na2 C1 Na2 114.0(7) 5_565 3_655 ?
Ca2 C1 Na2 114.0(7) 5_565 3_655 ?
Ca2 C1 Na2 114.0(7) 1_445 3_655 ?
Na2 C1 Na2 114.0(7) 1_445 3_655 ?
Ca2 C1 Na2 0.00(16) 3_655 3_655 ?
C2 C1 Ca2 123.8(6) . 2_665 ?
C2 C1 Ca2 56.2(6) 2 2_665 ?
OC1 C1 Ca2 122.4(16) 3 2_665 ?
OC1 C1 Ca2 47.4(16) . 2_665 ?
OC1 C1 Ca2 122.2(15) 5 2_665 ?
OC2 C1 Ca2 133.3(8) 5 2_665 ?
OC2 C1 Ca2 132.9(8) 3 2_665 ?
OC2 C1 Ca2 76.8(5) . 2_665 ?
OC2 C1 Ca2 47.1(9) 4 2_665 ?
OC2 C1 Ca2 46.7(9) 6 2_665 ?
OC2 C1 Ca2 103.1(16) 2 2_665 ?
Na2 C1 Ca2 74.7(3) 5_565 2_665 ?
Ca2 C1 Ca2 74.7(3) 5_565 2_665 ?
Ca2 C1 Ca2 160.6(15) 1_445 2_665 ?
Na2 C1 Ca2 160.6(15) 1_445 2_665 ?
Ca2 C1 Ca2 74.7(3) 3_655 2_665 ?
Na2 C1 Ca2 74.7(3) 3_655 2_665 ?
C2 C1 Ca2 123.8(6) . 6_545 ?
C2 C1 Ca2 56.2(6) 2 6_545 ?
OC1 C1 Ca2 122.2(15) 3 6_545 ?
OC1 C1 Ca2 122.4(16) . 6_545 ?
OC1 C1 Ca2 47.4(16) 5 6_545 ?
OC2 C1 Ca2 76.8(5) 5 6_545 ?
OC2 C1 Ca2 133.3(8) 3 6_545 ?
OC2 C1 Ca2 132.9(8) . 6_545 ?
OC2 C1 Ca2 46.7(9) 4 6_545 ?
OC2 C1 Ca2 103.1(16) 6 6_545 ?
OC2 C1 Ca2 47.1(9) 2 6_545 ?
Na2 C1 Ca2 160.6(15) 5_565 6_545 ?
Ca2 C1 Ca2 160.6(15) 5_565 6_545 ?
Ca2 C1 Ca2 74.7(3) 1_445 6_545 ?
Na2 C1 Ca2 74.7(3) 1_445 6_545 ?
Ca2 C1 Ca2 74.7(3) 3_655 6_545 ?
Na2 C1 Ca2 74.7(3) 3_655 6_545 ?
Ca2 C1 Ca2 92.0(9) 2_665 6_545 ?
C2 C1 Ca2 123.8(6) . 4_455 ?
C2 C1 Ca2 56.2(6) 2 4_455 ?
OC1 C1 Ca2 47.4(16) 3 4_455 ?
OC1 C1 Ca2 122.2(15) . 4_455 ?
OC1 C1 Ca2 122.4(16) 5 4_455 ?
OC2 C1 Ca2 132.9(8) 5 4_455 ?
OC2 C1 Ca2 76.8(5) 3 4_455 ?
OC2 C1 Ca2 133.3(8) . 4_455 ?
OC2 C1 Ca2 103.1(16) 4 4_455 ?
OC2 C1 Ca2 47.1(9) 6 4_455 ?
OC2 C1 Ca2 46.7(9) 2 4_455 ?
Na2 C1 Ca2 74.7(3) 5_565 4_455 ?
Ca2 C1 Ca2 74.7(3) 5_565 4_455 ?
Ca2 C1 Ca2 74.7(3) 1_445 4_455 ?
Na2 C1 Ca2 74.7(3) 1_445 4_455 ?
Ca2 C1 Ca2 160.6(15) 3_655 4_455 ?
Na2 C1 Ca2 160.6(15) 3_655 4_455 ?
Ca2 C1 Ca2 92.0(9) 2_665 4_455 ?
Ca2 C1 Ca2 92.0(9) 6_545 4_455 ?
OC2 OC1 C1 106(3) . . ?
OC2 OC1 C2 58.1(15) . . ?
C1 OC1 C2 48(2) . . ?
OC2 OC1 Ca2 81(3) . 5_565 ?
C1 OC1 Ca2 93.4(14) . 5_565 ?
C2 OC1 Ca2 85.9(11) . 5_565 ?
OC2 OC1 Na2 81(3) . 5_565 ?
C1 OC1 Na2 93.4(14) . 5_565 ?
C2 OC1 Na2 85.9(11) . 5_565 ?
Ca2 OC1 Na2 0.00(3) 5_565 5_565 ?
OC2 OC1 Ca2 80(3) . 3_655 ?
C1 OC1 Ca2 93.1(14) . 3_655 ?
C2 OC1 Ca2 85.6(11) . 3_655 ?
Ca2 OC1 Ca2 161.4(12) 5_565 3_655 ?
Na2 OC1 Ca2 161.4(12) 5_565 3_655 ?
OC2 OC1 Na2 80(3) . 3_655 ?
C1 OC1 Na2 93.1(14) . 3_655 ?
C2 OC1 Na2 85.6(11) . 3_655 ?
Ca2 OC1 Na2 161.4(12) 5_565 3_655 ?
Na2 OC1 Na2 161.4(12) 5_565 3_655 ?
Ca2 OC1 Na2 0.0(2) 3_655 3_655 ?
OC2 OC1 Na2 144.4(10) . 2_665 ?
C1 OC1 Na2 110(2) . 2_665 ?
C2 OC1 Na2 157.5(13) . 2_665 ?
Ca2 OC1 Na2 97.2(9) 5_565 2_665 ?
Na2 OC1 Na2 97.2(9) 5_565 2_665 ?
Ca2 OC1 Na2 97.0(9) 3_655 2_665 ?
Na2 OC1 Na2 97.0(9) 3_655 2_665 ?
OC2 OC1 Ca2 144.4(10) . 2_665 ?
C1 OC1 Ca2 110(2) . 2_665 ?
C2 OC1 Ca2 157.5(13) . 2_665 ?
Ca2 OC1 Ca2 97.2(9) 5_565 2_665 ?
Na2 OC1 Ca2 97.2(9) 5_565 2_665 ?
Ca2 OC1 Ca2 97.0(9) 3_655 2_665 ?
Na2 OC1 Ca2 97.0(9) 3_655 2_665 ?
Na2 OC1 Ca2 0.00(8) 2_665 2_665 ?
OC2 OC1 Ca2 23.6(7) . 2_664 ?
C1 OC1 Ca2 129(2) . 2_664 ?
C2 OC1 Ca2 81.6(14) . 2_664 ?
Ca2 OC1 Ca2 81.3(7) 5_565 2_664 ?
Na2 OC1 Ca2 81.3(7) 5_565 2_664 ?
Ca2 OC1 Ca2 81.2(7) 3_655 2_664 ?
Na2 OC1 Ca2 81.2(7) 3_655 2_664 ?
Na2 OC1 Ca2 120.9(4) 2_665 2_664 ?
Ca2 OC1 Ca2 120.9(4) 2_665 2_664 ?
C1 C2 C1 180.00(3) . 2_554 ?
C1 C2 OC2 92.0(18) . 5 ?
C1 C2 OC2 88.0(18) 2_554 5 ?
C1 C2 OC2 92.0(18) . . ?
C1 C2 OC2 88.0(18) 2_554 . ?
OC2 C2 OC2 119.9(2) 5 . ?
C1 C2 OC2 92.0(18) . 3 ?
C1 C2 OC2 88.0(18) 2_554 3 ?
OC2 C2 OC2 119.9(2) 5 3 ?
OC2 C2 OC2 119.9(2) . 3 ?
C1 C2 OC1 55.8(12) . . ?
C1 C2 OC1 124.2(12) 2_554 . ?
OC2 C2 OC1 116(2) 5 . ?
OC2 C2 OC1 36.2(8) . . ?
OC2 C2 OC1 115(2) 3 . ?
C1 C2 OC1 55.8(12) . 3 ?
C1 C2 OC1 124.2(12) 2_554 3 ?
OC2 C2 OC1 115(2) 5 3 ?
OC2 C2 OC1 116(2) . 3 ?
OC2 C2 OC1 36.2(8) 3 3 ?
OC1 C2 OC1 91.5(17) . 3 ?
C1 C2 OC1 55.8(12) . 5 ?
C1 C2 OC1 124.2(12) 2_554 5 ?
OC2 C2 OC1 36.2(8) 5 5 ?
OC2 C2 OC1 115(2) . 5 ?
OC2 C2 OC1 116(2) 3 5 ?
OC1 C2 OC1 91.5(17) . 5 ?
OC1 C2 OC1 91.5(17) 3 5 ?
C1 C2 Na2 79.3(7) . 5_565 ?
C1 C2 Na2 100.7(7) 2_554 5_565 ?
OC2 C2 Na2 171(2) 5 5_565 ?
OC2 C2 Na2 61.3(11) . 5_565 ?
OC2 C2 Na2 60.7(11) 3 5_565 ?
OC1 C2 Na2 59.2(11) . 5_565 ?
OC1 C2 Na2 59.4(11) 3 5_565 ?
OC1 C2 Na2 135.1(19) 5 5_565 ?
C1 C2 Ca2 79.3(7) . 5_565 ?
C1 C2 Ca2 100.7(7) 2_554 5_565 ?
OC2 C2 Ca2 171(2) 5 5_565 ?
OC2 C2 Ca2 61.3(11) . 5_565 ?
OC2 C2 Ca2 60.7(11) 3 5_565 ?
OC1 C2 Ca2 59.2(11) . 5_565 ?
OC1 C2 Ca2 59.4(11) 3 5_565 ?
OC1 C2 Ca2 135.1(19) 5 5_565 ?
Na2 C2 Ca2 0.00(9) 5_565 5_565 ?
C1 C2 Na2 79.3(7) . 3_655 ?
C1 C2 Na2 100.7(7) 2_554 3_655 ?
OC2 C2 Na2 61.3(11) 5 3_655 ?
OC2 C2 Na2 60.7(11) . 3_655 ?
OC2 C2 Na2 171(2) 3 3_655 ?
OC1 C2 Na2 59.4(11) . 3_655 ?
OC1 C2 Na2 135.1(19) 3 3_655 ?
OC1 C2 Na2 59.2(11) 5 3_655 ?
Na2 C2 Na2 116.7(5) 5_565 3_655 ?
Ca2 C2 Na2 116.7(5) 5_565 3_655 ?
C1 C2 Ca2 79.3(7) . 3_655 ?
C1 C2 Ca2 100.7(7) 2_554 3_655 ?
OC2 C2 Ca2 61.3(11) 5 3_655 ?
OC2 C2 Ca2 60.7(11) . 3_655 ?
OC2 C2 Ca2 171(2) 3 3_655 ?
OC1 C2 Ca2 59.4(11) . 3_655 ?
OC1 C2 Ca2 135.1(19) 3 3_655 ?
OC1 C2 Ca2 59.2(11) 5 3_655 ?
Na2 C2 Ca2 116.7(5) 5_565 3_655 ?
Ca2 C2 Ca2 116.7(5) 5_565 3_655 ?
Na2 C2 Ca2 0.00(16) 3_655 3_655 ?
C1 C2 Na2 79.3(7) . 1_445 ?
C1 C2 Na2 100.7(7) 2_554 1_445 ?
OC2 C2 Na2 60.7(11) 5 1_445 ?
OC2 C2 Na2 171(2) . 1_445 ?
OC2 C2 Na2 61.3(11) 3 1_445 ?
OC1 C2 Na2 135.1(19) . 1_445 ?
OC1 C2 Na2 59.2(11) 3 1_445 ?
OC1 C2 Na2 59.4(11) 5 1_445 ?
Na2 C2 Na2 116.7(5) 5_565 1_445 ?
Ca2 C2 Na2 116.7(5) 5_565 1_445 ?
Na2 C2 Na2 116.7(5) 3_655 1_445 ?
Ca2 C2 Na2 116.7(5) 3_655 1_445 ?
C1 C2 Ca2 79.3(7) . 1_445 ?
C1 C2 Ca2 100.7(7) 2_554 1_445 ?
OC2 C2 Ca2 60.7(11) 5 1_445 ?
OC2 C2 Ca2 171(2) . 1_445 ?
OC2 C2 Ca2 61.3(11) 3 1_445 ?
OC1 C2 Ca2 135.1(19) . 1_445 ?
OC1 C2 Ca2 59.2(11) 3 1_445 ?
OC1 C2 Ca2 59.4(11) 5 1_445 ?
Na2 C2 Ca2 116.7(5) 5_565 1_445 ?
Ca2 C2 Ca2 116.7(5) 5_565 1_445 ?
Na2 C2 Ca2 116.7(5) 3_655 1_445 ?
Ca2 C2 Ca2 116.7(5) 3_655 1_445 ?
Na2 C2 Ca2 0.0(2) 1_445 1_445 ?
OC1 OC2 C2 86(2) . . ?
OC1 OC2 C1 44.8(17) . . ?
C2 OC2 C1 40.9(17) . . ?
OC1 OC2 C1 130.7(18) . 2_554 ?
C2 OC2 C1 45.0(18) . 2_554 ?
C1 OC2 C1 86.0(2) . 2_554 ?
OC1 OC2 Na2 147.4(9) . 2_664 ?
C2 OC2 Na2 127(2) . 2_664 ?
C1 OC2 Na2 167.8(11) . 2_664 ?
C1 OC2 Na2 81.8(11) 2_554 2_664 ?
OC1 OC2 Ca2 147.4(9) . 2_664 ?
C2 OC2 Ca2 127(2) . 2_664 ?
C1 OC2 Ca2 167.8(11) . 2_664 ?
C1 OC2 Ca2 81.8(11) 2_554 2_664 ?
Na2 OC2 Ca2 0.0(2) 2_664 2_664 ?
OC1 OC2 Na2 77(3) . 3_655 ?
C2 OC2 Na2 90.0(11) . 3_655 ?
C1 OC2 Na2 81.3(8) . 3_655 ?
C1 OC2 Na2 99.4(9) 2_554 3_655 ?
Na2 OC2 Na2 101.0(8) 2_664 3_655 ?
Ca2 OC2 Na2 101.0(8) 2_664 3_655 ?
OC1 OC2 Ca2 77(3) . 3_655 ?
C2 OC2 Ca2 90.0(11) . 3_655 ?
C1 OC2 Ca2 81.3(8) . 3_655 ?
C1 OC2 Ca2 99.4(9) 2_554 3_655 ?
Na2 OC2 Ca2 101.0(8) 2_664 3_655 ?
Ca2 OC2 Ca2 101.0(8) 2_664 3_655 ?
Na2 OC2 Ca2 0.0(2) 3_655 3_655 ?
OC1 OC2 Na2 76(3) . 5_565 ?
C2 OC2 Na2 89.4(11) . 5_565 ?
C1 OC2 Na2 80.9(8) . 5_565 ?
C1 OC2 Na2 99.0(9) 2_554 5_565 ?
Na2 OC2 Na2 100.6(8) 2_664 5_565 ?
Ca2 OC2 Na2 100.6(8) 2_664 5_565 ?
Na2 OC2 Na2 153.3(9) 3_655 5_565 ?
Ca2 OC2 Na2 153.3(9) 3_655 5_565 ?
OC1 OC2 Ca2 76(3) . 5_565 ?
C2 OC2 Ca2 89.4(11) . 5_565 ?
C1 OC2 Ca2 80.9(8) . 5_565 ?
C1 OC2 Ca2 99.0(9) 2_554 5_565 ?
Na2 OC2 Ca2 100.6(8) 2_664 5_565 ?
Ca2 OC2 Ca2 100.6(8) 2_664 5_565 ?
Na2 OC2 Ca2 153.3(9) 3_655 5_565 ?
Ca2 OC2 Ca2 153.3(9) 3_655 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 77.3(4) 3_665 2_665 ?
OW OW Na1 77.3(4) 5_565 2_665 ?
OW OW Na1 80.0(4) 3_665 2_664 ?
OW OW Na1 80.0(4) 5_565 2_664 ?
Na1 OW Na1 153.7(9) 2_665 2_664 ?
 
_diffrn_measured_fraction_theta_max    0.613
_diffrn_reflns_theta_full              32.00
_diffrn_measured_fraction_theta_full   0.613
_refine_diff_density_max    0.755
_refine_diff_density_min   -0.795
_refine_diff_density_rms    0.163
