 
data_cancr_x1_p24d
 
_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                    12.530(9)
_cell_length_b                    12.530(9)
_cell_length_c                    5.072(5)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 120.00
_cell_volume                      690.0(9)
_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     2.518
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              517
_exptl_absorpt_coefficient_mu     0.887
_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             1932
_diffrn_reflns_av_R_equivalents   0.1177
_diffrn_reflns_av_sigmaI/netI     0.1055
_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          3.25
_diffrn_reflns_theta_max          32.03
_reflns_number_total              769
_reflns_number_gt                 396
_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(6)
_refine_ls_number_reflns          769
_refine_ls_number_parameters      45
_refine_ls_number_restraints      3
_refine_ls_R_factor_all           0.1565
_refine_ls_R_factor_gt            0.0777
_refine_ls_wR_factor_ref          0.1192
_refine_ls_wR_factor_gt           0.1081
_refine_ls_goodness_of_fit_ref    1.117
_refine_ls_restrained_S_all       1.115
_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 0.0826(3) 0.4108(3) 0.7376(6) 0.0139(7) Uiso 1 1 d . . .
Al Al 0.3374(2) 0.4121(3) 0.7389(7) 0.0133(8) Uiso 1 1 d . . .
O1 O 0.2000(7) 0.4017(7) 0.6443(13) 0.0197(18) Uiso 1 1 d . . .
O2 O 0.1163(6) 0.5513(6) 0.7070(12) 0.020(2) Uiso 1 1 d . . .
O3 O 0.0457(7) 0.3588(7) 0.0336(13) 0.015(2) Uiso 1 1 d . . .
O4 O 0.3191(7) 0.3512(7) 0.0532(13) 0.017(2) Uiso 1 1 d . . .
Na1 Na 0.6667 0.3333 0.1153(13) 0.036(2) Uiso 0.96 3 d SP . .
Na2 Na 0.8733(3) 0.7497(4) 0.7820(6) 0.0320(12) Uiso 0.854 1 d P . .
Ca2 Ca 0.8733(3) 0.7497(4) 0.7820(6) 0.0320(12) Uiso 0.146 1 d P . .
C1 C 0.0000 0.0000 0.906(13) 0.047(11) Uiso 0.421 3 d SPD . .
OC1 O 0.056(3) 0.1185(12) 0.864(7) 0.069(6) Uiso 0.421 1 d PD . .
C2 C 0.0000 0.0000 0.656(11) 0.047(11) Uiso 0.459 3 d SPD . .
OC2 O 0.063(2) 0.1200(5) 0.657(5) 0.069(6) Uiso 0.459 1 d PD . .
OW O 0.309(3) 0.6080(18) 0.173(4) 0.050(11) 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 O2 1.600(7) . ?
Si O1 1.603(8) . ?
Si O4 1.615(8) 6 ?
Si O3 1.611(7) 1_556 ?
Si Ca2 3.194(6) 5_565 ?
Si Na2 3.194(6) 5_565 ?
Si Na1 3.235(5) 2_665 ?
Si Na2 3.289(5) 2_664 ?
Si Ca2 3.289(5) 2_664 ?
Si Ca2 3.620(5) 2_665 ?
Al O2 1.723(7) 3_665 ?
Al O1 1.728(8) . ?
Al O3 1.741(8) 4 ?
Al O4 1.734(7) 1_556 ?
Al Ca2 3.220(6) 3_655 ?
Al Na2 3.220(6) 3_655 ?
Al Na1 3.276(5) 2_665 ?
Al Na2 3.333(5) 2_664 ?
Al Ca2 3.333(5) 2_664 ?
Al Ca2 3.650(6) 2_665 ?
O1 Ca2 2.467(8) 2_664 ?
O1 Na2 2.467(8) 2_664 ?
O1 Na1 2.879(8) 2_665 ?
O2 Al 1.723(7) 5_565 ?
O2 Na1 2.403(6) 2_665 ?
O3 Si 1.611(7) 1_554 ?
O3 Al 1.741(8) 6_554 ?
O3 Ca2 2.419(8) 2_664 ?
O3 Na2 2.419(8) 2_664 ?
O3 Ca2 2.902(8) 5_564 ?
O3 Na2 2.902(8) 5_564 ?
O4 Si 1.615(8) 4_554 ?
O4 Al 1.734(7) 1_554 ?
O4 Ca2 2.390(8) 2_664 ?
O4 Na2 2.390(8) 2_664 ?
O4 Ca2 2.884(9) 3_654 ?
O4 Na2 2.884(9) 3_654 ?
Na1 OW 2.337(19) 6_654 ?
Na1 OW 2.337(19) 4_554 ?
Na1 OW 2.337(19) 2_664 ?
Na1 O2 2.403(6) 2_664 ?
Na1 O2 2.403(6) 6_654 ?
Na1 O2 2.403(6) 4_554 ?
Na1 O1 2.879(8) 6_654 ?
Na1 O1 2.879(8) 2_664 ?
Na1 O1 2.879(8) 4_554 ?
Na1 OW 2.900(19) 6_655 ?
Na1 OW 2.900(19) 2_665 ?
Na1 OW 2.900(19) 4 ?
Na1 Si 3.235(5) 6_654 ?
Na1 Si 3.235(5) 2_664 ?
Na1 Si 3.235(5) 4_554 ?
Na1 Al 3.276(5) 6_654 ?
Na1 Al 3.276(5) 4_554 ?
Na1 Al 3.276(5) 2_664 ?
Na2 OC1 2.34(4) 3_665 ?
Na2 OC2 2.37(2) 2_665 ?
Na2 O4 2.390(8) 2_665 ?
Na2 OC2 2.41(3) 5_665 ?
Na2 O3 2.419(8) 2_665 ?
Na2 OC1 2.44(4) 5_665 ?
Na2 OC2 2.46(3) 3_665 ?
Na2 O1 2.467(8) 2_665 ?
Na2 OC1 2.56(3) 2_664 ?
Na2 C1 2.788(16) 1_665 ?
Na2 C2 2.790(14) 1_665 ?
Na2 O4 2.884(9) 5_666 ?
Na2 O3 2.902(8) 3_666 ?
Na2 Si 3.194(6) 3_665 ?
Na2 Al 3.220(6) 5_665 ?
Na2 Si 3.289(5) 2_665 ?
Na2 Al 3.333(5) 2_665 ?
Na2 Na2 3.717(4) 6_655 ?
Na2 Ca2 3.717(4) 6_655 ?
Na2 Na2 3.717(4) 6_654 ?
C1 C2 1.27(6) . ?
C1 OC1 1.304(5) 3 ?
C1 OC1 1.304(5) 5 ?
C1 OC1 1.304(5) . ?
C1 C2 1.27(6) 2 ?
C1 OC2 1.81(5) 3 ?
C1 OC2 1.81(5) 5 ?
C1 OC2 1.81(5) . ?
C1 OC2 1.83(5) 4 ?
C1 OC2 1.83(5) 6 ?
C1 OC2 1.83(5) 2 ?
C1 Na2 2.788(15) 1_445 ?
C1 Na2 2.788(15) 3_655 ?
C1 Ca2 2.788(15) 3_655 ?
C1 Ca2 2.788(15) 1_445 ?
C1 Na2 2.788(15) 5_565 ?
C1 Ca2 2.788(15) 5_565 ?
OC1 OC2 1.05(2) . ?
OC1 C2 1.67(5) . ?
OC1 Ca2 2.34(4) 5_565 ?
OC1 Na2 2.34(4) 5_565 ?
OC1 Ca2 2.44(4) 3_655 ?
OC1 Na2 2.44(4) 3_655 ?
OC1 Na2 2.56(3) 2_665 ?
OC1 Ca2 2.56(3) 2_665 ?
C2 OC2 1.302(5) . ?
C2 OC2 1.302(5) 3 ?
C2 OC2 1.302(5) 5 ?
C2 C1 1.27(6) 2_554 ?
C2 OC1 1.67(5) 5 ?
C2 OC1 1.67(5) 3 ?
C2 Ca2 2.790(14) 3_655 ?
C2 Na2 2.790(14) 3_655 ?
C2 Na2 2.790(14) 5_565 ?
C2 Ca2 2.790(14) 5_565 ?
C2 Na2 2.790(14) 1_445 ?
C2 Ca2 2.790(14) 1_445 ?
OC2 C1 1.83(5) 2_554 ?
OC2 Na2 2.37(2) 2_664 ?
OC2 Ca2 2.37(2) 2_664 ?
OC2 Na2 2.41(3) 3_655 ?
OC2 Ca2 2.41(3) 3_655 ?
OC2 Na2 2.46(3) 5_565 ?
OC2 Ca2 2.46(3) 5_565 ?
OW OW 1.11(3) 3_665 ?
OW OW 1.11(3) 5_565 ?
OW Na1 2.337(19) 2_665 ?
OW Na1 2.900(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
O2 Si O1 107.6(4) . . ?
O2 Si O4 112.2(4) . 6 ?
O1 Si O4 107.5(4) . 6 ?
O2 Si O3 113.6(4) . 1_556 ?
O1 Si O3 109.5(4) . 1_556 ?
O4 Si O3 106.2(4) 6 1_556 ?
O2 Si Ca2 148.8(3) . 5_565 ?
O1 Si Ca2 101.6(3) . 5_565 ?
O4 Si Ca2 46.5(3) 6 5_565 ?
O3 Si Ca2 64.8(3) 1_556 5_565 ?
O2 Si Na2 148.8(3) . 5_565 ?
O1 Si Na2 101.6(3) . 5_565 ?
O4 Si Na2 46.5(3) 6 5_565 ?
O3 Si Na2 64.8(3) 1_556 5_565 ?
Ca2 Si Na2 0.00(19) 5_565 5_565 ?
O2 Si Na1 45.5(2) . 2_665 ?
O1 Si Na1 62.8(3) . 2_665 ?
O4 Si Na1 132.2(3) 6 2_665 ?
O3 Si Na1 121.3(3) 1_556 2_665 ?
Ca2 Si Na1 164.10(13) 5_565 2_665 ?
Na2 Si Na1 164.10(13) 5_565 2_665 ?
O2 Si Na2 124.9(3) . 2_664 ?
O1 Si Na2 46.2(3) . 2_664 ?
O4 Si Na2 61.3(3) 6 2_664 ?
O3 Si Na2 120.7(3) 1_556 2_664 ?
Ca2 Si Na2 69.96(13) 5_565 2_664 ?
Na2 Si Na2 69.96(13) 5_565 2_664 ?
Na1 Si Na2 95.40(14) 2_665 2_664 ?
O2 Si Ca2 124.9(3) . 2_664 ?
O1 Si Ca2 46.2(3) . 2_664 ?
O4 Si Ca2 61.3(3) 6 2_664 ?
O3 Si Ca2 120.7(3) 1_556 2_664 ?
Ca2 Si Ca2 69.96(13) 5_565 2_664 ?
Na2 Si Ca2 69.96(13) 5_565 2_664 ?
Na1 Si Ca2 95.40(14) 2_665 2_664 ?
Na2 Si Ca2 0.00(14) 2_664 2_664 ?
O2 Si Ca2 131.0(3) . 2_665 ?
O1 Si Ca2 77.6(3) . 2_665 ?
O4 Si Ca2 112.1(3) 6 2_665 ?
O3 Si Ca2 32.4(3) 1_556 2_665 ?
Ca2 Si Ca2 65.78(11) 5_565 2_665 ?
Na2 Si Ca2 65.78(11) 5_565 2_665 ?
Na1 Si Ca2 110.77(14) 2_665 2_665 ?
Na2 Si Ca2 94.45(14) 2_664 2_665 ?
Ca2 Si Ca2 94.45(14) 2_664 2_665 ?
O2 Al O1 106.3(3) 3_665 . ?
O2 Al O3 114.1(3) 3_665 4 ?
O1 Al O3 106.4(4) . 4 ?
O2 Al O4 115.5(4) 3_665 1_556 ?
O1 Al O4 108.4(4) . 1_556 ?
O3 Al O4 105.7(4) 4 1_556 ?
O2 Al Ca2 152.4(3) 3_665 3_655 ?
O1 Al Ca2 99.7(3) . 3_655 ?
O3 Al Ca2 47.7(2) 4 3_655 ?
O4 Al Ca2 63.1(3) 1_556 3_655 ?
O2 Al Na2 152.4(3) 3_665 3_655 ?
O1 Al Na2 99.7(3) . 3_655 ?
O3 Al Na2 47.7(2) 4 3_655 ?
O4 Al Na2 63.1(3) 1_556 3_655 ?
Ca2 Al Na2 0.00(11) 3_655 3_655 ?
O2 Al Na1 45.4(2) 3_665 2_665 ?
O1 Al Na1 61.3(3) . 2_665 ?
O3 Al Na1 131.5(3) 4 2_665 ?
O4 Al Na1 122.8(3) 1_556 2_665 ?
Ca2 Al Na1 160.89(13) 3_655 2_665 ?
Na2 Al Na1 160.89(13) 3_655 2_665 ?
O2 Al Na2 124.5(3) 3_665 2_664 ?
O1 Al Na2 46.0(3) . 2_664 ?
O3 Al Na2 60.5(3) 4 2_664 ?
O4 Al Na2 118.9(3) 1_556 2_664 ?
Ca2 Al Na2 69.09(12) 3_655 2_664 ?
Na2 Al Na2 69.09(12) 3_655 2_664 ?
Na1 Al Na2 93.79(13) 2_665 2_664 ?
O2 Al Ca2 124.5(3) 3_665 2_664 ?
O1 Al Ca2 46.0(3) . 2_664 ?
O3 Al Ca2 60.5(3) 4 2_664 ?
O4 Al Ca2 118.9(3) 1_556 2_664 ?
Ca2 Al Ca2 69.09(12) 3_655 2_664 ?
Na2 Al Ca2 69.09(12) 3_655 2_664 ?
Na1 Al Ca2 93.79(13) 2_665 2_664 ?
Na2 Al Ca2 0.0(3) 2_664 2_664 ?
O2 Al Ca2 130.3(3) 3_665 2_665 ?
O1 Al Ca2 75.6(3) . 2_665 ?
O3 Al Ca2 112.5(3) 4 2_665 ?
O4 Al Ca2 33.0(3) 1_556 2_665 ?
Ca2 Al Ca2 65.16(11) 3_655 2_665 ?
Na2 Al Ca2 65.16(11) 3_655 2_665 ?
Na1 Al Ca2 109.08(15) 2_665 2_665 ?
Na2 Al Ca2 93.14(14) 2_664 2_665 ?
Ca2 Al Ca2 93.14(14) 2_664 2_665 ?
Si O1 Al 145.9(5) . . ?
Si O1 Ca2 105.8(4) . 2_664 ?
Al O1 Ca2 103.8(4) . 2_664 ?
Si O1 Na2 105.8(4) . 2_664 ?
Al O1 Na2 103.8(4) . 2_664 ?
Ca2 O1 Na2 0.00(18) 2_664 2_664 ?
Si O1 Na1 87.6(3) . 2_665 ?
Al O1 Na1 86.9(3) . 2_665 ?
Ca2 O1 Na1 128.9(3) 2_664 2_665 ?
Na2 O1 Na1 128.9(3) 2_664 2_665 ?
Si O2 Al 149.5(4) . 5_565 ?
Si O2 Na1 106.1(3) . 2_665 ?
Al O2 Na1 103.9(3) 5_565 2_665 ?
Si O3 Al 132.2(5) 1_554 6_554 ?
Si O3 Ca2 126.7(4) 1_554 2_664 ?
Al O3 Ca2 100.2(3) 6_554 2_664 ?
Si O3 Na2 126.7(4) 1_554 2_664 ?
Al O3 Na2 100.2(3) 6_554 2_664 ?
Ca2 O3 Na2 0.00(18) 2_664 2_664 ?
Si O3 Ca2 85.0(3) 1_554 5_564 ?
Al O3 Ca2 88.1(3) 6_554 5_564 ?
Ca2 O3 Ca2 88.2(3) 2_664 5_564 ?
Na2 O3 Ca2 88.2(3) 2_664 5_564 ?
Si O3 Na2 85.0(3) 1_554 5_564 ?
Al O3 Na2 88.1(3) 6_554 5_564 ?
Ca2 O3 Na2 88.2(3) 2_664 5_564 ?
Na2 O3 Na2 88.2(3) 2_664 5_564 ?
Ca2 O3 Na2 0.0(3) 5_564 5_564 ?
Si O4 Al 131.5(5) 4_554 1_554 ?
Si O4 Ca2 104.1(4) 4_554 2_664 ?
Al O4 Ca2 123.8(4) 1_554 2_664 ?
Si O4 Na2 104.1(4) 4_554 2_664 ?
Al O4 Na2 123.8(4) 1_554 2_664 ?
Ca2 O4 Na2 0.00(14) 2_664 2_664 ?
Si O4 Ca2 89.3(3) 4_554 3_654 ?
Al O4 Ca2 84.5(3) 1_554 3_654 ?
Ca2 O4 Ca2 89.1(3) 2_664 3_654 ?
Na2 O4 Ca2 89.1(3) 2_664 3_654 ?
Si O4 Na2 89.3(3) 4_554 3_654 ?
Al O4 Na2 84.5(3) 1_554 3_654 ?
Ca2 O4 Na2 89.1(3) 2_664 3_654 ?
Na2 O4 Na2 89.1(3) 2_664 3_654 ?
Ca2 O4 Na2 0.00(19) 3_654 3_654 ?
OW Na1 OW 27.4(8) 6_654 4_554 ?
OW Na1 OW 27.4(8) 6_654 2_664 ?
OW Na1 OW 27.4(8) 4_554 2_664 ?
OW Na1 O2 92.3(8) 6_654 2_664 ?
OW Na1 O2 117.0(5) 4_554 2_664 ?
OW Na1 O2 93.7(8) 2_664 2_664 ?
OW Na1 O2 93.7(8) 6_654 6_654 ?
OW Na1 O2 92.3(8) 4_554 6_654 ?
OW Na1 O2 117.0(5) 2_664 6_654 ?
O2 Na1 O2 116.34(13) 2_664 6_654 ?
OW Na1 O2 117.0(5) 6_654 4_554 ?
OW Na1 O2 93.7(8) 4_554 4_554 ?
OW Na1 O2 92.3(8) 2_664 4_554 ?
O2 Na1 O2 116.34(13) 2_664 4_554 ?
O2 Na1 O2 116.34(13) 6_654 4_554 ?
OW Na1 O1 77.1(5) 6_654 6_654 ?
OW Na1 O1 99.4(9) 4_554 6_654 ?
OW Na1 O1 102.0(8) 2_664 6_654 ?
O2 Na1 O1 62.3(2) 2_664 6_654 ?
O2 Na1 O1 57.8(2) 6_654 6_654 ?
O2 Na1 O1 165.7(3) 4_554 6_654 ?
OW Na1 O1 99.4(9) 6_654 2_664 ?
OW Na1 O1 102.0(8) 4_554 2_664 ?
OW Na1 O1 77.1(5) 2_664 2_664 ?
O2 Na1 O1 57.8(2) 2_664 2_664 ?
O2 Na1 O1 165.7(3) 6_654 2_664 ?
O2 Na1 O1 62.3(2) 4_554 2_664 ?
O1 Na1 O1 119.74(4) 6_654 2_664 ?
OW Na1 O1 102.0(8) 6_654 4_554 ?
OW Na1 O1 77.1(5) 4_554 4_554 ?
OW Na1 O1 99.4(9) 2_664 4_554 ?
O2 Na1 O1 165.7(3) 2_664 4_554 ?
O2 Na1 O1 62.3(2) 6_654 4_554 ?
O2 Na1 O1 57.8(2) 4_554 4_554 ?
O1 Na1 O1 119.74(4) 6_654 4_554 ?
O1 Na1 O1 119.74(3) 2_664 4_554 ?
OW Na1 OW 151.4(8) 6_654 6_655 ?
OW Na1 OW 165.5(4) 4_554 6_655 ?
OW Na1 OW 165.5(4) 2_664 6_655 ?
O2 Na1 OW 72.1(7) 2_664 6_655 ?
O2 Na1 OW 73.3(7) 6_654 6_655 ?
O2 Na1 OW 91.6(4) 4_554 6_655 ?
O1 Na1 OW 74.4(4) 6_654 6_655 ?
O1 Na1 OW 92.4(7) 2_664 6_655 ?
O1 Na1 OW 94.5(6) 4_554 6_655 ?
OW Na1 OW 165.5(4) 6_654 2_665 ?
OW Na1 OW 165.5(4) 4_554 2_665 ?
OW Na1 OW 151.4(8) 2_664 2_665 ?
O2 Na1 OW 73.3(7) 2_664 2_665 ?
O2 Na1 OW 91.6(4) 6_654 2_665 ?
O2 Na1 OW 72.1(7) 4_554 2_665 ?
O1 Na1 OW 94.5(6) 6_654 2_665 ?
O1 Na1 OW 74.4(4) 2_664 2_665 ?
O1 Na1 OW 92.4(7) 4_554 2_665 ?
OW Na1 OW 22.0(7) 6_655 2_665 ?
OW Na1 OW 165.5(4) 6_654 4 ?
OW Na1 OW 151.4(8) 4_554 4 ?
OW Na1 OW 165.5(4) 2_664 4 ?
O2 Na1 OW 91.6(4) 2_664 4 ?
O2 Na1 OW 72.1(7) 6_654 4 ?
O2 Na1 OW 73.3(7) 4_554 4 ?
O1 Na1 OW 92.4(7) 6_654 4 ?
O1 Na1 OW 94.5(6) 2_664 4 ?
O1 Na1 OW 74.4(4) 4_554 4 ?
OW Na1 OW 22.0(7) 6_655 4 ?
OW Na1 OW 22.0(7) 2_665 4 ?
OW Na1 Si 87.8(6) 6_654 6_654 ?
OW Na1 Si 99.5(9) 4_554 6_654 ?
OW Na1 Si 115.2(6) 2_664 6_654 ?
O2 Na1 Si 88.91(17) 2_664 6_654 ?
O2 Na1 Si 28.37(16) 6_654 6_654 ?
O2 Na1 Si 141.9(2) 4_554 6_654 ?
O1 Na1 Si 29.68(15) 6_654 6_654 ?
O1 Na1 Si 145.94(19) 2_664 6_654 ?
O1 Na1 Si 90.63(15) 4_554 6_654 ?
OW Na1 Si 68.5(5) 6_655 6_654 ?
OW Na1 Si 90.4(5) 2_665 6_654 ?
OW Na1 Si 78.3(7) 4 6_654 ?
OW Na1 Si 99.5(9) 6_654 2_664 ?
OW Na1 Si 115.2(6) 4_554 2_664 ?
OW Na1 Si 87.8(6) 2_664 2_664 ?
O2 Na1 Si 28.37(16) 2_664 2_664 ?
O2 Na1 Si 141.9(2) 6_654 2_664 ?
O2 Na1 Si 88.91(17) 4_554 2_664 ?
O1 Na1 Si 90.63(15) 6_654 2_664 ?
O1 Na1 Si 29.68(15) 2_664 2_664 ?
O1 Na1 Si 145.94(19) 4_554 2_664 ?
OW Na1 Si 78.3(7) 6_655 2_664 ?
OW Na1 Si 68.5(5) 2_665 2_664 ?
OW Na1 Si 90.4(5) 4 2_664 ?
Si Na1 Si 116.41(9) 6_654 2_664 ?
OW Na1 Si 115.2(6) 6_654 4_554 ?
OW Na1 Si 87.8(6) 4_554 4_554 ?
OW Na1 Si 99.5(9) 2_664 4_554 ?
O2 Na1 Si 141.9(2) 2_664 4_554 ?
O2 Na1 Si 88.91(17) 6_654 4_554 ?
O2 Na1 Si 28.37(16) 4_554 4_554 ?
O1 Na1 Si 145.94(19) 6_654 4_554 ?
O1 Na1 Si 90.63(15) 2_664 4_554 ?
O1 Na1 Si 29.68(15) 4_554 4_554 ?
OW Na1 Si 90.4(5) 6_655 4_554 ?
OW Na1 Si 78.3(7) 2_665 4_554 ?
OW Na1 Si 68.5(5) 4 4_554 ?
Si Na1 Si 116.41(9) 6_654 4_554 ?
Si Na1 Si 116.41(9) 2_664 4_554 ?
OW Na1 Al 86.7(6) 6_654 6_654 ?
OW Na1 Al 113.9(7) 4_554 6_654 ?
OW Na1 Al 101.8(9) 2_664 6_654 ?
O2 Na1 Al 30.70(16) 2_664 6_654 ?
O2 Na1 Al 86.62(17) 6_654 6_654 ?
O2 Na1 Al 143.8(2) 4_554 6_654 ?
O1 Na1 Al 31.78(15) 6_654 6_654 ?
O1 Na1 Al 88.47(16) 2_664 6_654 ?
O1 Na1 Al 147.93(19) 4_554 6_654 ?
OW Na1 Al 67.5(5) 6_655 6_654 ?
OW Na1 Al 80.2(7) 2_665 6_654 ?
OW Na1 Al 89.5(5) 4 6_654 ?
Si Na1 Al 58.56(8) 6_654 6_654 ?
Si Na1 Al 58.99(8) 2_664 6_654 ?
Si Na1 Al 157.9(3) 4_554 6_654 ?
OW Na1 Al 101.8(9) 6_654 4_554 ?
OW Na1 Al 86.7(6) 4_554 4_554 ?
OW Na1 Al 113.9(7) 2_664 4_554 ?
O2 Na1 Al 143.8(2) 2_664 4_554 ?
O2 Na1 Al 30.70(16) 6_654 4_554 ?
O2 Na1 Al 86.62(17) 4_554 4_554 ?
O1 Na1 Al 88.47(16) 6_654 4_554 ?
O1 Na1 Al 147.93(19) 2_664 4_554 ?
O1 Na1 Al 31.78(15) 4_554 4_554 ?
OW Na1 Al 80.2(7) 6_655 4_554 ?
OW Na1 Al 89.5(5) 2_665 4_554 ?
OW Na1 Al 67.5(5) 4 4_554 ?
Si Na1 Al 58.99(8) 6_654 4_554 ?
Si Na1 Al 157.9(3) 2_664 4_554 ?
Si Na1 Al 58.56(8) 4_554 4_554 ?
Al Na1 Al 116.42(9) 6_654 4_554 ?
OW Na1 Al 113.9(7) 6_654 2_664 ?
OW Na1 Al 101.8(9) 4_554 2_664 ?
OW Na1 Al 86.7(6) 2_664 2_664 ?
O2 Na1 Al 86.62(17) 2_664 2_664 ?
O2 Na1 Al 143.8(2) 6_654 2_664 ?
O2 Na1 Al 30.70(16) 4_554 2_664 ?
O1 Na1 Al 147.93(19) 6_654 2_664 ?
O1 Na1 Al 31.78(15) 2_664 2_664 ?
O1 Na1 Al 88.47(16) 4_554 2_664 ?
OW Na1 Al 89.5(5) 6_655 2_664 ?
OW Na1 Al 67.5(5) 2_665 2_664 ?
OW Na1 Al 80.2(7) 4 2_664 ?
Si Na1 Al 157.9(3) 6_654 2_664 ?
Si Na1 Al 58.56(8) 2_664 2_664 ?
Si Na1 Al 58.99(8) 4_554 2_664 ?
Al Na1 Al 116.42(9) 6_654 2_664 ?
Al Na1 Al 116.42(9) 4_554 2_664 ?
OC1 Na2 OC2 48.3(8) 3_665 2_665 ?
OC1 Na2 O4 98.3(5) 3_665 2_665 ?
OC2 Na2 O4 131.2(7) 2_665 2_665 ?
OC1 Na2 OC2 61.8(4) 3_665 5_665 ?
OC2 Na2 OC2 73.2(6) 2_665 5_665 ?
O4 Na2 OC2 127.5(6) 2_665 5_665 ?
OC1 Na2 O3 147.0(7) 3_665 2_665 ?
OC2 Na2 O3 135.5(7) 2_665 2_665 ?
O4 Na2 O3 92.6(2) 2_665 2_665 ?
OC2 Na2 O3 86.9(4) 5_665 2_665 ?
OC1 Na2 OC1 55.6(6) 3_665 5_665 ?
OC2 Na2 OC1 49.5(8) 2_665 5_665 ?
O4 Na2 OC1 146.3(7) 2_665 5_665 ?
OC2 Na2 OC1 25.0(6) 5_665 5_665 ?
O3 Na2 OC1 100.3(5) 2_665 5_665 ?
OC1 Na2 OC2 25.2(6) 3_665 3_665 ?
OC2 Na2 OC2 72.3(6) 2_665 3_665 ?
O4 Na2 OC2 85.7(4) 2_665 3_665 ?
OC2 Na2 OC2 55.1(3) 5_665 3_665 ?
O3 Na2 OC2 126.9(6) 2_665 3_665 ?
OC1 Na2 OC2 61.6(4) 5_665 3_665 ?
OC1 Na2 O1 116.9(9) 3_665 2_665 ?
OC2 Na2 O1 78.4(5) 2_665 2_665 ?
O4 Na2 O1 93.8(3) 2_665 2_665 ?
OC2 Na2 O1 138.7(6) 5_665 2_665 ?
O3 Na2 O1 93.2(3) 2_665 2_665 ?
OC1 Na2 O1 116.3(8) 5_665 2_665 ?
OC2 Na2 O1 139.9(6) 3_665 2_665 ?
OC1 Na2 OC1 70.9(8) 3_665 2_664 ?
OC2 Na2 OC1 109.4(4) 2_665 2_664 ?
O4 Na2 OC1 82.6(7) 2_665 2_664 ?
OC2 Na2 OC1 45.6(8) 5_665 2_664 ?
O3 Na2 OC1 79.8(7) 2_665 2_664 ?
OC1 Na2 OC1 69.3(8) 5_665 2_664 ?
OC2 Na2 OC1 47.3(8) 3_665 2_664 ?
O1 Na2 OC1 171.9(5) 2_665 2_664 ?
OC1 Na2 C1 27.7(2) 3_665 1_665 ?
OC2 Na2 C1 40.4(14) 2_665 1_665 ?
O4 Na2 C1 124.1(6) 2_665 1_665 ?
OC2 Na2 C1 40.0(11) 5_665 1_665 ?
O3 Na2 C1 125.9(7) 2_665 1_665 ?
OC1 Na2 C1 27.89(19) 5_665 1_665 ?
OC2 Na2 C1 39.8(11) 3_665 1_665 ?
O1 Na2 C1 118.8(13) 2_665 1_665 ?
OC1 Na2 C1 69.0(12) 2_664 1_665 ?
OC1 Na2 C2 36.6(10) 3_665 1_665 ?
OC2 Na2 C2 66.7(12) 2_665 1_665 ?
O4 Na2 C2 109.9(7) 2_665 1_665 ?
OC2 Na2 C2 27.8(2) 5_665 1_665 ?
O3 Na2 C2 110.5(8) 2_665 1_665 ?
OC1 Na2 C2 36.4(10) 5_665 1_665 ?
OC2 Na2 C2 27.83(19) 3_665 1_665 ?
O1 Na2 C2 145.0(11) 2_665 1_665 ?
OC1 Na2 C2 42.8(11) 2_664 1_665 ?
C1 Na2 C2 26.2(12) 1_665 1_665 ?
OC1 Na2 O4 121.7(6) 3_665 5_666 ?
OC2 Na2 O4 77.1(7) 2_665 5_666 ?
O4 Na2 O4 137.6(3) 2_665 5_666 ?
OC2 Na2 O4 87.2(4) 5_665 5_666 ?
O3 Na2 O4 62.2(3) 2_665 5_666 ?
OC1 Na2 O4 75.2(6) 5_665 5_666 ?
OC2 Na2 O4 136.6(4) 3_665 5_666 ?
O1 Na2 O4 57.4(2) 2_665 5_666 ?
OC1 Na2 O4 121.3(9) 2_664 5_666 ?
C1 Na2 O4 98.0(7) 1_665 5_666 ?
C2 Na2 O4 110.8(5) 1_665 5_666 ?
OC1 Na2 O3 74.2(6) 3_665 3_666 ?
OC2 Na2 O3 77.4(7) 2_665 3_666 ?
O4 Na2 O3 57.4(3) 2_665 3_666 ?
OC2 Na2 O3 136.0(3) 5_665 3_666 ?
O3 Na2 O3 136.2(3) 2_665 3_666 ?
OC1 Na2 O3 122.5(5) 5_665 3_666 ?
OC2 Na2 O3 85.2(4) 3_665 3_666 ?
O1 Na2 O3 61.7(2) 2_665 3_666 ?
OC1 Na2 O3 121.2(9) 2_664 3_666 ?
C1 Na2 O3 97.8(7) 1_665 3_666 ?
C2 Na2 O3 109.6(5) 1_665 3_666 ?
O4 Na2 O3 117.2(2) 5_666 3_666 ?
OC1 Na2 Si 78.6(3) 3_665 3_665 ?
OC2 Na2 Si 102.1(7) 2_665 3_665 ?
O4 Na2 Si 29.37(18) 2_665 3_665 ?
OC2 Na2 Si 131.0(3) 5_665 3_665 ?
O3 Na2 Si 120.5(2) 2_665 3_665 ?
OC1 Na2 Si 134.1(3) 5_665 3_665 ?
OC2 Na2 Si 76.58(16) 3_665 3_665 ?
O1 Na2 Si 83.6(2) 2_665 3_665 ?
OC1 Na2 Si 96.5(8) 2_664 3_665 ?
C1 Na2 Si 106.32(13) 1_665 3_665 ?
C2 Na2 Si 104.4(2) 1_665 3_665 ?
O4 Na2 Si 140.6(2) 5_666 3_665 ?
O3 Na2 Si 30.16(15) 3_666 3_665 ?
OC1 Na2 Al 134.8(3) 3_665 5_665 ?
OC2 Na2 Al 103.6(7) 2_665 5_665 ?
O4 Na2 Al 122.8(2) 2_665 5_665 ?
OC2 Na2 Al 77.47(17) 5_665 5_665 ?
O3 Na2 Al 32.15(19) 2_665 5_665 ?
OC1 Na2 Al 79.3(3) 5_665 5_665 ?
OC2 Na2 Al 131.9(3) 3_665 5_665 ?
O1 Na2 Al 81.0(2) 2_665 5_665 ?
OC1 Na2 Al 94.8(8) 2_664 5_665 ?
C1 Na2 Al 107.12(13) 1_665 5_665 ?
C2 Na2 Al 105.3(2) 1_665 5_665 ?
O4 Na2 Al 32.41(16) 5_666 5_665 ?
O3 Na2 Al 141.9(2) 3_666 5_665 ?
Si Na2 Al 146.55(16) 3_665 5_665 ?
OC1 Na2 Si 123.6(8) 3_665 2_665 ?
OC2 Na2 Si 75.7(5) 2_665 2_665 ?
O4 Na2 Si 116.9(2) 2_665 2_665 ?
OC2 Na2 Si 114.1(5) 5_665 2_665 ?
O3 Na2 Si 77.1(2) 2_665 2_665 ?
OC1 Na2 Si 96.5(7) 5_665 2_665 ?
OC2 Na2 Si 148.1(6) 3_665 2_665 ?
O1 Na2 Si 27.97(19) 2_665 2_665 ?
OC1 Na2 Si 150.1(8) 2_664 2_665 ?
C1 Na2 Si 110.8(11) 1_665 2_665 ?
C2 Na2 Si 132.3(9) 1_665 2_665 ?
O4 Na2 Si 29.41(15) 5_666 2_665 ?
O3 Na2 Si 88.68(19) 3_666 2_665 ?
Si Na2 Si 111.42(13) 3_665 2_665 ?
Al Na2 Si 55.95(11) 5_665 2_665 ?
OC1 Na2 Al 96.4(8) 3_665 2_665 ?
OC2 Na2 Al 75.7(5) 2_665 2_665 ?
O4 Na2 Al 74.5(2) 2_665 2_665 ?
OC2 Na2 Al 148.8(6) 5_665 2_665 ?
O3 Na2 Al 116.6(2) 2_665 2_665 ?
OC1 Na2 Al 124.6(8) 5_665 2_665 ?
OC2 Na2 Al 113.9(4) 3_665 2_665 ?
O1 Na2 Al 30.23(18) 2_665 2_665 ?
OC1 Na2 Al 152.1(8) 2_664 2_665 ?
C1 Na2 Al 111.1(11) 1_665 2_665 ?
C2 Na2 Al 132.5(8) 1_665 2_665 ?
O4 Na2 Al 86.59(17) 5_666 2_665 ?
O3 Na2 Al 31.48(16) 3_666 2_665 ?
Si Na2 Al 55.98(11) 3_665 2_665 ?
Al Na2 Al 110.95(13) 5_665 2_665 ?
Si Na2 Al 57.49(10) 2_665 2_665 ?
OC1 Na2 Na2 81.7(5) 3_665 6_655 ?
OC2 Na2 Na2 40.6(7) 2_665 6_655 ?
O4 Na2 Na2 165.91(19) 2_665 6_655 ?
OC2 Na2 Na2 65.0(6) 5_665 6_655 ?
O3 Na2 Na2 94.9(2) 2_665 6_655 ?
OC1 Na2 Na2 43.2(8) 5_665 6_655 ?
OC2 Na2 Na2 99.1(4) 3_665 6_655 ?
O1 Na2 Na2 73.9(2) 2_665 6_655 ?
OC1 Na2 Na2 110.4(6) 2_664 6_655 ?
C1 Na2 Na2 59.4(9) 1_665 6_655 ?
C2 Na2 Na2 78.5(8) 1_665 6_655 ?
O4 Na2 Na2 40.00(16) 5_666 6_655 ?
O3 Na2 Na2 109.57(16) 3_666 6_655 ?
Si Na2 Na2 139.01(9) 3_665 6_655 ?
Al Na2 Na2 63.01(12) 5_665 6_655 ?
Si Na2 Na2 53.82(11) 2_665 6_655 ?
Al Na2 Na2 91.42(12) 2_665 6_655 ?
OC1 Na2 Ca2 81.7(5) 3_665 6_655 ?
OC2 Na2 Ca2 40.6(7) 2_665 6_655 ?
O4 Na2 Ca2 165.91(19) 2_665 6_655 ?
OC2 Na2 Ca2 65.0(6) 5_665 6_655 ?
O3 Na2 Ca2 94.9(2) 2_665 6_655 ?
OC1 Na2 Ca2 43.2(8) 5_665 6_655 ?
OC2 Na2 Ca2 99.1(4) 3_665 6_655 ?
O1 Na2 Ca2 73.9(2) 2_665 6_655 ?
OC1 Na2 Ca2 110.4(6) 2_664 6_655 ?
C1 Na2 Ca2 59.4(9) 1_665 6_655 ?
C2 Na2 Ca2 78.5(8) 1_665 6_655 ?
O4 Na2 Ca2 40.00(16) 5_666 6_655 ?
O3 Na2 Ca2 109.57(16) 3_666 6_655 ?
Si Na2 Ca2 139.01(9) 3_665 6_655 ?
Al Na2 Ca2 63.01(12) 5_665 6_655 ?
Si Na2 Ca2 53.82(11) 2_665 6_655 ?
Al Na2 Ca2 91.42(12) 2_665 6_655 ?
Na2 Na2 Ca2 0.00(15) 6_655 6_655 ?
OC1 Na2 Na2 95.7(7) 3_665 6_654 ?
OC2 Na2 Na2 109.7(5) 2_665 6_654 ?
O4 Na2 Na2 107.85(19) 2_665 6_654 ?
OC2 Na2 Na2 38.7(5) 5_665 6_654 ?
O3 Na2 Na2 51.3(2) 2_665 6_654 ?
OC1 Na2 Na2 60.3(7) 5_665 6_654 ?
OC2 Na2 Na2 78.9(4) 3_665 6_654 ?
O1 Na2 Na2 137.8(2) 2_665 6_654 ?
OC1 Na2 Na2 38.5(8) 2_664 6_654 ?
C1 Na2 Na2 78.3(10) 1_665 6_654 ?
C2 Na2 Na2 59.2(7) 1_665 6_654 ?
O4 Na2 Na2 83.45(18) 5_666 6_654 ?
O3 Na2 Na2 159.39(17) 3_666 6_654 ?
Si Na2 Na2 131.18(9) 3_665 6_654 ?
Al Na2 Na2 56.88(12) 5_665 6_654 ?
Si Na2 Na2 111.70(13) 2_665 6_654 ?
Al Na2 Na2 167.20(12) 2_665 6_654 ?
Na2 Na2 Na2 86.12(12) 6_655 6_654 ?
Ca2 Na2 Na2 86.12(12) 6_655 6_654 ?
C2 C1 OC1 81(3) . 3 ?
C2 C1 OC1 81(3) . 5 ?
OC1 C1 OC1 117.5(19) 3 5 ?
C2 C1 OC1 81(3) . . ?
OC1 C1 OC1 117.5(18) 3 . ?
OC1 C1 OC1 117.5(19) 5 . ?
C2 C1 C2 180.00(4) . 2 ?
OC1 C1 C2 99(3) 3 2 ?
OC1 C1 C2 99(3) 5 2 ?
OC1 C1 C2 99(3) . 2 ?
C2 C1 OC2 46.0(16) . 3 ?
OC1 C1 OC2 35(2) 3 3 ?
OC1 C1 OC2 106(4) 5 3 ?
OC1 C1 OC2 102(4) . 3 ?
C2 C1 OC2 134.0(16) 2 3 ?
C2 C1 OC2 46.0(16) . 5 ?
OC1 C1 OC2 102(4) 3 5 ?
OC1 C1 OC2 35(2) 5 5 ?
OC1 C1 OC2 106(4) . 5 ?
C2 C1 OC2 134.0(16) 2 5 ?
OC2 C1 OC2 77(3) 3 5 ?
C2 C1 OC2 46.0(16) . . ?
OC1 C1 OC2 106(4) 3 . ?
OC1 C1 OC2 102(4) 5 . ?
OC1 C1 OC2 35(2) . . ?
C2 C1 OC2 134.0(16) 2 . ?
OC2 C1 OC2 77(3) 3 . ?
OC2 C1 OC2 77(3) 5 . ?
C2 C1 OC2 134.5(16) . 4 ?
OC1 C1 OC2 145(5) 3 4 ?
OC1 C1 OC2 74(2) 5 4 ?
OC1 C1 OC2 78(3) . 4 ?
C2 C1 OC2 45.5(16) 2 4 ?
OC2 C1 OC2 180(3) 3 4 ?
OC2 C1 OC2 103.33(18) 5 4 ?
OC2 C1 OC2 103.33(18) . 4 ?
C2 C1 OC2 134.5(16) . 6 ?
OC1 C1 OC2 78(3) 3 6 ?
OC1 C1 OC2 145(5) 5 6 ?
OC1 C1 OC2 74(2) . 6 ?
C2 C1 OC2 45.5(16) 2 6 ?
OC2 C1 OC2 103.33(18) 3 6 ?
OC2 C1 OC2 180(3) 5 6 ?
OC2 C1 OC2 103.33(18) . 6 ?
OC2 C1 OC2 76(3) 4 6 ?
C2 C1 OC2 134.5(16) . 2 ?
OC1 C1 OC2 74(2) 3 2 ?
OC1 C1 OC2 78(3) 5 2 ?
OC1 C1 OC2 145(5) . 2 ?
C2 C1 OC2 45.5(16) 2 2 ?
OC2 C1 OC2 103.33(18) 3 2 ?
OC2 C1 OC2 103.33(18) 5 2 ?
OC2 C1 OC2 180(3) . 2 ?
OC2 C1 OC2 76(3) 4 2 ?
OC2 C1 OC2 76(3) 6 2 ?
C2 C1 Na2 77.0(13) . 1_445 ?
OC1 C1 Na2 56.6(17) 3 1_445 ?
OC1 C1 Na2 61.1(17) 5 1_445 ?
OC1 C1 Na2 158(5) . 1_445 ?
C2 C1 Na2 103.0(13) 2 1_445 ?
OC2 C1 Na2 60.3(11) 3 1_445 ?
OC2 C1 Na2 58.8(11) 5 1_445 ?
OC2 C1 Na2 123(3) . 1_445 ?
OC2 C1 Na2 119.6(15) 4 1_445 ?
OC2 C1 Na2 121.1(15) 6 1_445 ?
OC2 C1 Na2 57.5(6) 2 1_445 ?
C2 C1 Na2 77.0(13) . 3_655 ?
OC1 C1 Na2 158(5) 3 3_655 ?
OC1 C1 Na2 56.6(17) 5 3_655 ?
OC1 C1 Na2 61.1(17) . 3_655 ?
C2 C1 Na2 103.0(13) 2 3_655 ?
OC2 C1 Na2 123(3) 3 3_655 ?
OC2 C1 Na2 60.3(11) 5 3_655 ?
OC2 C1 Na2 58.8(11) . 3_655 ?
OC2 C1 Na2 57.5(6) 4 3_655 ?
OC2 C1 Na2 119.6(15) 6 3_655 ?
OC2 C1 Na2 121.1(15) 2 3_655 ?
Na2 C1 Na2 115.1(10) 1_445 3_655 ?
C2 C1 Ca2 77.0(13) . 3_655 ?
OC1 C1 Ca2 158(5) 3 3_655 ?
OC1 C1 Ca2 56.6(17) 5 3_655 ?
OC1 C1 Ca2 61.1(17) . 3_655 ?
C2 C1 Ca2 103.0(13) 2 3_655 ?
OC2 C1 Ca2 123(3) 3 3_655 ?
OC2 C1 Ca2 60.3(11) 5 3_655 ?
OC2 C1 Ca2 58.8(11) . 3_655 ?
OC2 C1 Ca2 57.5(6) 4 3_655 ?
OC2 C1 Ca2 119.6(15) 6 3_655 ?
OC2 C1 Ca2 121.1(15) 2 3_655 ?
Na2 C1 Ca2 115.1(10) 1_445 3_655 ?
Na2 C1 Ca2 0.0(2) 3_655 3_655 ?
C2 C1 Ca2 77.0(13) . 1_445 ?
OC1 C1 Ca2 56.6(17) 3 1_445 ?
OC1 C1 Ca2 61.1(17) 5 1_445 ?
OC1 C1 Ca2 158(5) . 1_445 ?
C2 C1 Ca2 103.0(13) 2 1_445 ?
OC2 C1 Ca2 60.3(11) 3 1_445 ?
OC2 C1 Ca2 58.8(11) 5 1_445 ?
OC2 C1 Ca2 123(3) . 1_445 ?
OC2 C1 Ca2 119.6(15) 4 1_445 ?
OC2 C1 Ca2 121.1(15) 6 1_445 ?
OC2 C1 Ca2 57.5(6) 2 1_445 ?
Na2 C1 Ca2 0.0(3) 1_445 1_445 ?
Na2 C1 Ca2 115.1(10) 3_655 1_445 ?
Ca2 C1 Ca2 115.1(10) 3_655 1_445 ?
C2 C1 Na2 77.0(13) . 5_565 ?
OC1 C1 Na2 61.1(17) 3 5_565 ?
OC1 C1 Na2 158(5) 5 5_565 ?
OC1 C1 Na2 56.6(17) . 5_565 ?
C2 C1 Na2 103.0(13) 2 5_565 ?
OC2 C1 Na2 58.8(11) 3 5_565 ?
OC2 C1 Na2 123(3) 5 5_565 ?
OC2 C1 Na2 60.3(11) . 5_565 ?
OC2 C1 Na2 121.1(15) 4 5_565 ?
OC2 C1 Na2 57.5(6) 6 5_565 ?
OC2 C1 Na2 119.6(15) 2 5_565 ?
Na2 C1 Na2 115.1(10) 1_445 5_565 ?
Na2 C1 Na2 115.1(10) 3_655 5_565 ?
Ca2 C1 Na2 115.1(10) 3_655 5_565 ?
Ca2 C1 Na2 115.1(10) 1_445 5_565 ?
C2 C1 Ca2 77.0(13) . 5_565 ?
OC1 C1 Ca2 61.1(17) 3 5_565 ?
OC1 C1 Ca2 158(5) 5 5_565 ?
OC1 C1 Ca2 56.6(17) . 5_565 ?
C2 C1 Ca2 103.0(13) 2 5_565 ?
OC2 C1 Ca2 58.8(11) 3 5_565 ?
OC2 C1 Ca2 123(3) 5 5_565 ?
OC2 C1 Ca2 60.3(11) . 5_565 ?
OC2 C1 Ca2 121.1(15) 4 5_565 ?
OC2 C1 Ca2 57.5(6) 6 5_565 ?
OC2 C1 Ca2 119.6(15) 2 5_565 ?
Na2 C1 Ca2 115.1(10) 1_445 5_565 ?
Na2 C1 Ca2 115.1(10) 3_655 5_565 ?
Ca2 C1 Ca2 115.1(10) 3_655 5_565 ?
Ca2 C1 Ca2 115.1(10) 1_445 5_565 ?
Na2 C1 Ca2 0.00(16) 5_565 5_565 ?
OC2 OC1 C1 100(4) . . ?
OC2 OC1 C2 51(2) . . ?
C1 OC1 C2 49(3) . . ?
OC2 OC1 Ca2 84(3) . 5_565 ?
C1 OC1 Ca2 95.6(18) . 5_565 ?
C2 OC1 Ca2 86.6(15) . 5_565 ?
OC2 OC1 Na2 84(3) . 5_565 ?
C1 OC1 Na2 95.6(18) . 5_565 ?
C2 OC1 Na2 86.6(15) . 5_565 ?
Ca2 OC1 Na2 0.00(4) 5_565 5_565 ?
OC2 OC1 Ca2 76(3) . 3_655 ?
C1 OC1 Ca2 91.0(18) . 3_655 ?
C2 OC1 Ca2 83.3(13) . 3_655 ?
Ca2 OC1 Ca2 159.6(15) 5_565 3_655 ?
Na2 OC1 Ca2 159.6(15) 5_565 3_655 ?
OC2 OC1 Na2 76(3) . 3_655 ?
C1 OC1 Na2 91.0(18) . 3_655 ?
C2 OC1 Na2 83.3(13) . 3_655 ?
Ca2 OC1 Na2 159.6(15) 5_565 3_655 ?
Na2 OC1 Na2 159.6(15) 5_565 3_655 ?
Ca2 OC1 Na2 0.0(2) 3_655 3_655 ?
OC2 OC1 Na2 144.7(11) . 2_665 ?
C1 OC1 Na2 115(3) . 2_665 ?
C2 OC1 Na2 163.1(17) . 2_665 ?
Ca2 OC1 Na2 98.7(12) 5_565 2_665 ?
Na2 OC1 Na2 98.7(12) 5_565 2_665 ?
Ca2 OC1 Na2 96.0(12) 3_655 2_665 ?
Na2 OC1 Na2 96.0(12) 3_655 2_665 ?
OC2 OC1 Ca2 144.7(11) . 2_665 ?
C1 OC1 Ca2 115(3) . 2_665 ?
C2 OC1 Ca2 163.1(17) . 2_665 ?
Ca2 OC1 Ca2 98.7(12) 5_565 2_665 ?
Na2 OC1 Ca2 98.7(12) 5_565 2_665 ?
Ca2 OC1 Ca2 96.0(12) 3_655 2_665 ?
Na2 OC1 Ca2 96.0(12) 3_655 2_665 ?
Na2 OC1 Ca2 0.00(8) 2_665 2_665 ?
C1 C2 OC2 90(3) . . ?
C1 C2 OC2 90(3) . 3 ?
OC2 C2 OC2 120.00(5) . 3 ?
C1 C2 OC2 90(3) . 5 ?
OC2 C2 OC2 120.00(6) . 5 ?
OC2 C2 OC2 120.00(6) 3 5 ?
C1 C2 C1 180.00(5) . 2_554 ?
OC2 C2 C1 90(3) . 2_554 ?
OC2 C2 C1 90(3) 3 2_554 ?
OC2 C2 C1 90(3) 5 2_554 ?
C1 C2 OC1 50.6(16) . . ?
OC2 C2 OC1 39.2(15) . . ?
OC2 C2 OC1 110(3) 3 . ?
OC2 C2 OC1 115(3) 5 . ?
C1 C2 OC1 129.4(16) 2_554 . ?
C1 C2 OC1 50.6(16) . 5 ?
OC2 C2 OC1 110(3) . 5 ?
OC2 C2 OC1 115(3) 3 5 ?
OC2 C2 OC1 39.2(15) 5 5 ?
C1 C2 OC1 129.4(16) 2_554 5 ?
OC1 C2 OC1 84(2) . 5 ?
C1 C2 OC1 50.6(16) . 3 ?
OC2 C2 OC1 115(3) . 3 ?
OC2 C2 OC1 39.2(15) 3 3 ?
OC2 C2 OC1 110(3) 5 3 ?
C1 C2 OC1 129.4(16) 2_554 3 ?
OC1 C2 OC1 84(2) . 3 ?
OC1 C2 OC1 84(2) 5 3 ?
C1 C2 Ca2 76.8(11) . 3_655 ?
OC2 C2 Ca2 59.8(14) . 3_655 ?
OC2 C2 Ca2 166(4) 3 3_655 ?
OC2 C2 Ca2 61.9(14) 5 3_655 ?
C1 C2 Ca2 103.2(11) 2_554 3_655 ?
OC1 C2 Ca2 60.4(13) . 3_655 ?
OC1 C2 Ca2 56.8(13) 5 3_655 ?
OC1 C2 Ca2 127(3) 3 3_655 ?
C1 C2 Na2 76.8(11) . 3_655 ?
OC2 C2 Na2 59.8(14) . 3_655 ?
OC2 C2 Na2 166(4) 3 3_655 ?
OC2 C2 Na2 61.9(14) 5 3_655 ?
C1 C2 Na2 103.2(11) 2_554 3_655 ?
OC1 C2 Na2 60.4(13) . 3_655 ?
OC1 C2 Na2 56.8(13) 5 3_655 ?
OC1 C2 Na2 127(3) 3 3_655 ?
Ca2 C2 Na2 0.0(2) 3_655 3_655 ?
C1 C2 Na2 76.8(11) . 5_565 ?
OC2 C2 Na2 61.9(14) . 5_565 ?
OC2 C2 Na2 59.8(14) 3 5_565 ?
OC2 C2 Na2 166(4) 5 5_565 ?
C1 C2 Na2 103.2(11) 2_554 5_565 ?
OC1 C2 Na2 56.8(13) . 5_565 ?
OC1 C2 Na2 127(3) 5 5_565 ?
OC1 C2 Na2 60.4(13) 3 5_565 ?
Ca2 C2 Na2 114.9(8) 3_655 5_565 ?
Na2 C2 Na2 114.9(8) 3_655 5_565 ?
C1 C2 Ca2 76.8(11) . 5_565 ?
OC2 C2 Ca2 61.9(14) . 5_565 ?
OC2 C2 Ca2 59.8(14) 3 5_565 ?
OC2 C2 Ca2 166(4) 5 5_565 ?
C1 C2 Ca2 103.2(11) 2_554 5_565 ?
OC1 C2 Ca2 56.8(13) . 5_565 ?
OC1 C2 Ca2 127(3) 5 5_565 ?
OC1 C2 Ca2 60.4(13) 3 5_565 ?
Ca2 C2 Ca2 114.9(8) 3_655 5_565 ?
Na2 C2 Ca2 114.9(8) 3_655 5_565 ?
Na2 C2 Ca2 0.00(10) 5_565 5_565 ?
C1 C2 Na2 76.8(11) . 1_445 ?
OC2 C2 Na2 166(4) . 1_445 ?
OC2 C2 Na2 61.9(14) 3 1_445 ?
OC2 C2 Na2 59.8(14) 5 1_445 ?
C1 C2 Na2 103.2(11) 2_554 1_445 ?
OC1 C2 Na2 127(3) . 1_445 ?
OC1 C2 Na2 60.4(13) 5 1_445 ?
OC1 C2 Na2 56.8(13) 3 1_445 ?
Ca2 C2 Na2 114.9(8) 3_655 1_445 ?
Na2 C2 Na2 114.9(8) 3_655 1_445 ?
Na2 C2 Na2 114.9(8) 5_565 1_445 ?
Ca2 C2 Na2 114.9(8) 5_565 1_445 ?
C1 C2 Ca2 76.8(11) . 1_445 ?
OC2 C2 Ca2 166(4) . 1_445 ?
OC2 C2 Ca2 61.9(14) 3 1_445 ?
OC2 C2 Ca2 59.8(14) 5 1_445 ?
C1 C2 Ca2 103.2(11) 2_554 1_445 ?
OC1 C2 Ca2 127(3) . 1_445 ?
OC1 C2 Ca2 60.4(13) 5 1_445 ?
OC1 C2 Ca2 56.8(13) 3 1_445 ?
Ca2 C2 Ca2 114.9(8) 3_655 1_445 ?
Na2 C2 Ca2 114.9(8) 3_655 1_445 ?
Na2 C2 Ca2 114.9(8) 5_565 1_445 ?
Ca2 C2 Ca2 114.9(8) 5_565 1_445 ?
Na2 C2 Ca2 0.0(3) 1_445 1_445 ?
OC1 OC2 C2 89(3) . . ?
OC1 OC2 C1 45(2) . . ?
C2 OC2 C1 44(2) . . ?
OC1 OC2 C1 133(2) . 2_554 ?
C2 OC2 C1 44(2) . 2_554 ?
C1 OC2 C1 88.5(2) . 2_554 ?
OC1 OC2 Na2 144.0(9) . 2_664 ?
C2 OC2 Na2 126(3) . 2_664 ?
C1 OC2 Na2 170.5(18) . 2_664 ?
C1 OC2 Na2 82.1(18) 2_554 2_664 ?
OC1 OC2 Ca2 144.0(9) . 2_664 ?
C2 OC2 Ca2 126(3) . 2_664 ?
C1 OC2 Ca2 170.5(18) . 2_664 ?
C1 OC2 Ca2 82.1(18) 2_554 2_664 ?
Na2 OC2 Ca2 0.0(2) 2_664 2_664 ?
OC1 OC2 Na2 79(3) . 3_655 ?
C2 OC2 Na2 92.4(15) . 3_655 ?
C1 OC2 Na2 81.2(10) . 3_655 ?
C1 OC2 Na2 102.3(11) 2_554 3_655 ?
Na2 OC2 Na2 101.9(9) 2_664 3_655 ?
Ca2 OC2 Na2 101.9(9) 2_664 3_655 ?
OC1 OC2 Ca2 79(3) . 3_655 ?
C2 OC2 Ca2 92.4(15) . 3_655 ?
C1 OC2 Ca2 81.2(10) . 3_655 ?
C1 OC2 Ca2 102.3(11) 2_554 3_655 ?
Na2 OC2 Ca2 101.9(9) 2_664 3_655 ?
Ca2 OC2 Ca2 101.9(9) 2_664 3_655 ?
Na2 OC2 Ca2 0.0(2) 3_655 3_655 ?
OC1 OC2 Na2 71(3) . 5_565 ?
C2 OC2 Na2 90.3(15) . 5_565 ?
C1 OC2 Na2 79.9(10) . 5_565 ?
C1 OC2 Na2 100.6(11) 2_554 5_565 ?
Na2 OC2 Na2 100.5(9) 2_664 5_565 ?
Ca2 OC2 Na2 100.5(9) 2_664 5_565 ?
Na2 OC2 Na2 149.8(12) 3_655 5_565 ?
Ca2 OC2 Na2 149.8(12) 3_655 5_565 ?
OC1 OC2 Ca2 71(3) . 5_565 ?
C2 OC2 Ca2 90.3(15) . 5_565 ?
C1 OC2 Ca2 79.9(10) . 5_565 ?
C1 OC2 Ca2 100.6(11) 2_554 5_565 ?
Na2 OC2 Ca2 100.5(9) 2_664 5_565 ?
Ca2 OC2 Ca2 100.5(9) 2_664 5_565 ?
Na2 OC2 Ca2 149.8(12) 3_655 5_565 ?
Ca2 OC2 Ca2 149.8(12) 3_655 5_565 ?
Na2 OC2 Ca2 0.00(5) 5_565 5_565 ?
OW OW OW 60.000(3) 3_665 5_565 ?
OW OW Na1 76.3(4) 3_665 2_665 ?
OW OW Na1 76.3(4) 5_565 2_665 ?
OW OW Na1 79.0(3) 3_665 2_664 ?
OW OW Na1 79.0(3) 5_565 2_664 ?
Na1 OW Na1 151.4(8) 2_665 2_664 ?
 
_diffrn_measured_fraction_theta_max    0.583
_diffrn_reflns_theta_full              32.03
_diffrn_measured_fraction_theta_full   0.583
_refine_diff_density_max    0.658
_refine_diff_density_min   -0.724
_refine_diff_density_rms    0.167
