 
data_cancr_x1_p7
 
_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                    12.347(6)
_cell_length_b                    12.347(6)
_cell_length_c                    4.935(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 120.00
_cell_volume                      651.5(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     2.668
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              517
_exptl_absorpt_coefficient_mu     0.940
_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             2238
_diffrn_reflns_av_R_equivalents   0.0961
_diffrn_reflns_av_sigmaI/netI     0.0713
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_k_max        18
_diffrn_reflns_limit_l_min        -7
_diffrn_reflns_limit_l_max        7
_diffrn_reflns_theta_min          3.30
_diffrn_reflns_theta_max          31.82
_reflns_number_total              834
_reflns_number_gt                 402
_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(4)
_refine_ls_number_reflns          834
_refine_ls_number_parameters      45
_refine_ls_number_restraints      3
_refine_ls_R_factor_all           0.1616
_refine_ls_R_factor_gt            0.0696
_refine_ls_wR_factor_ref          0.0958
_refine_ls_wR_factor_gt           0.0854
_refine_ls_goodness_of_fit_ref    1.079
_refine_ls_restrained_S_all       1.077
_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 0.0835(2) 0.4111(3) 0.7345(7) 0.0120(6) Uiso 1 1 d . . .
Al Al 0.3369(2) 0.4126(3) 0.7366(8) 0.0125(7) Uiso 1 1 d . . .
O1 O 0.1981(6) 0.3957(7) 0.6284(11) 0.0191(16) Uiso 1 1 d . . .
O2 O 0.1243(5) 0.5566(6) 0.6915(11) 0.0204(18) Uiso 1 1 d . . .
O3 O 0.0539(6) 0.3675(6) 0.0459(13) 0.0152(19) Uiso 1 1 d . . .
O4 O 0.3181(6) 0.3579(6) 0.0625(13) 0.0168(19) Uiso 1 1 d . . .
Na1 Na 0.6667 0.3333 0.0952(12) 0.040(2) Uiso 0.96 3 d SP . .
Na2 Na 0.8754(3) 0.7523(3) 0.7756(6) 0.0291(9) Uiso 0.854 1 d P . .
Ca2 Ca 0.8754(3) 0.7523(3) 0.7756(6) 0.0291(9) Uiso 0.146 1 d P . .
C1 C 0.0000 0.0000 0.904(10) 0.026(8) Uiso 0.421 3 d SPD . .
OC1 O 0.055(2) 0.1204(9) 0.867(5) 0.053(5) Uiso 0.421 1 d PD . .
C2 C 0.0000 0.0000 0.682(7) 0.026(8) Uiso 0.459 3 d SPD . .
OC2 O 0.067(2) 0.1216(5) 0.669(4) 0.053(5) Uiso 0.459 1 d PD . .
OW O 0.311(3) 0.6165(16) 0.155(2) 0.031(6) 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 1.607(7) . ?
Si O3 1.609(7) 1_556 ?
Si O4 1.615(7) 6 ?
Si O2 1.619(7) . ?
Si Ca2 3.168(5) 5_565 ?
Si Na2 3.168(5) 5_565 ?
Si Na1 3.196(3) 2_665 ?
Si Na2 3.238(5) 2_664 ?
Si Ca2 3.238(5) 2_664 ?
Si Ca2 3.533(5) 2_665 ?
Al O1 1.706(7) . ?
Al O2 1.711(7) 3_665 ?
Al O4 1.715(8) 1_556 ?
Al O3 1.727(8) 4 ?
Al Ca2 3.177(5) 3_655 ?
Al Na2 3.177(5) 3_655 ?
Al Na1 3.236(3) 2_665 ?
Al Ca2 3.295(5) 2_664 ?
Al Na2 3.295(5) 2_664 ?
Al Na2 3.572(5) 2_665 ?
Al Ca2 3.572(5) 2_665 ?
O1 Ca2 2.353(7) 2_664 ?
O1 Na2 2.353(7) 2_664 ?
O1 Na1 2.902(7) 2_665 ?
O2 Al 1.711(7) 5_565 ?
O2 Na1 2.286(6) 2_665 ?
O3 Si 1.609(7) 1_554 ?
O3 Al 1.727(8) 6_554 ?
O3 Ca2 2.351(7) 2_664 ?
O3 Na2 2.351(7) 2_664 ?
O3 Ca2 2.999(7) 5_564 ?
O3 Na2 2.999(7) 5_564 ?
O4 Si 1.614(7) 4_554 ?
O4 Al 1.715(8) 1_554 ?
O4 Ca2 2.327(7) 2_664 ?
O4 Na2 2.327(7) 2_664 ?
O4 Ca2 2.940(7) 3_654 ?
O4 Na2 2.940(7) 3_654 ?
Na1 OW 2.238(12) 6_654 ?
Na1 OW 2.238(12) 4_554 ?
Na1 OW 2.238(12) 2_664 ?
Na1 O2 2.286(6) 2_664 ?
Na1 O2 2.286(6) 6_654 ?
Na1 O2 2.286(6) 4_554 ?
Na1 OW 2.814(12) 6_655 ?
Na1 OW 2.814(12) 2_665 ?
Na1 OW 2.814(12) 4 ?
Na1 O1 2.902(7) 6_654 ?
Na1 O1 2.902(7) 2_664 ?
Na1 O1 2.902(7) 4_554 ?
Na1 Si 3.196(3) 6_654 ?
Na1 Si 3.196(3) 2_664 ?
Na1 Si 3.196(3) 4_554 ?
Na1 Al 3.236(3) 6_654 ?
Na1 Al 3.236(3) 4_554 ?
Na1 Al 3.236(3) 2_664 ?
Na2 OC1 2.27(3) 3_665 ?
Na2 OC2 2.28(3) 5_665 ?
Na2 O4 2.327(7) 2_665 ?
Na2 O3 2.351(7) 2_665 ?
Na2 O1 2.353(7) 2_665 ?
Na2 OC2 2.365(15) 2_665 ?
Na2 OC1 2.41(3) 5_665 ?
Na2 OC2 2.42(3) 3_665 ?
Na2 OC1 2.43(3) 2_664 ?
Na2 C2 2.688(7) 1_665 ?
Na2 C1 2.723(12) 1_665 ?
Na2 O4 2.940(7) 5_666 ?
Na2 O3 2.999(8) 3_666 ?
Na2 Si 3.168(5) 3_665 ?
Na2 Al 3.177(5) 5_665 ?
Na2 Si 3.238(5) 2_665 ?
Na2 Al 3.295(5) 2_665 ?
Na2 Al 3.572(5) 2_664 ?
Na2 Na2 3.620(3) 6_655 ?
Na2 Ca2 3.620(3) 6_655 ?
C1 C2 1.10(5) . ?
C1 OC1 1.301(5) 5 ?
C1 OC1 1.301(5) . ?
C1 OC1 1.301(5) 3 ?
C1 C2 1.37(5) 2 ?
C1 OC2 1.74(3) 3 ?
C1 OC2 1.74(3) 5 ?
C1 OC2 1.74(3) . ?
C1 OC2 1.85(4) 4 ?
C1 OC2 1.85(4) 6 ?
C1 OC2 1.85(4) 2 ?
C1 Ca2 2.723(11) 1_445 ?
C1 Na2 2.723(11) 1_445 ?
C1 Na2 2.723(11) 5_565 ?
C1 Ca2 2.723(11) 5_565 ?
C1 Ca2 2.723(11) 3_655 ?
C1 Na2 2.723(11) 3_655 ?
C1 Ca2 3.22(3) 2_665 ?
C1 Ca2 3.22(3) 6_545 ?
C1 Ca2 3.22(3) 4_455 ?
OC1 OC2 0.99(2) . ?
OC1 C2 1.58(3) . ?
OC1 Ca2 2.27(3) 5_565 ?
OC1 Na2 2.27(3) 5_565 ?
OC1 Ca2 2.41(3) 3_655 ?
OC1 Na2 2.41(3) 3_655 ?
OC1 Na2 2.43(3) 2_665 ?
OC1 Ca2 2.43(3) 2_665 ?
C2 OC2 1.303(5) 5 ?
C2 OC2 1.303(5) . ?
C2 OC2 1.303(5) 3 ?
C2 C1 1.37(5) 2_554 ?
C2 OC1 1.58(3) 5 ?
C2 OC1 1.58(3) 3 ?
C2 Ca2 2.688(7) 3_655 ?
C2 Na2 2.688(7) 3_655 ?
C2 Na2 2.688(7) 1_445 ?
C2 Ca2 2.688(7) 1_445 ?
C2 Na2 2.688(7) 5_565 ?
C2 Ca2 2.688(7) 5_565 ?
OC2 C1 1.85(4) 2_554 ?
OC2 Ca2 2.28(2) 3_655 ?
OC2 Na2 2.28(2) 3_655 ?
OC2 Na2 2.365(15) 2_664 ?
OC2 Ca2 2.365(15) 2_664 ?
OC2 Na2 2.42(3) 5_565 ?
OC2 Ca2 2.42(3) 5_565 ?
OW OW 0.93(3) 3_665 ?
OW OW 0.93(3) 5_565 ?
OW Na1 2.238(12) 2_665 ?
OW Na1 2.814(12) 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 109.8(4) . 1_556 ?
O1 Si O4 108.5(3) . 6 ?
O3 Si O4 106.8(4) 1_556 6 ?
O1 Si O2 106.5(3) . . ?
O3 Si O2 112.9(4) 1_556 . ?
O4 Si O2 112.3(3) 6 . ?
O1 Si Ca2 98.9(3) . 5_565 ?
O3 Si Ca2 69.1(3) 1_556 5_565 ?
O4 Si Ca2 45.0(2) 6 5_565 ?
O2 Si Ca2 151.4(3) . 5_565 ?
O1 Si Na2 98.9(3) . 5_565 ?
O3 Si Na2 69.1(3) 1_556 5_565 ?
O4 Si Na2 45.0(2) 6 5_565 ?
O2 Si Na2 151.4(3) . 5_565 ?
Ca2 Si Na2 0.00(16) 5_565 5_565 ?
O1 Si Na1 64.8(3) . 2_665 ?
O3 Si Na1 118.8(3) 1_556 2_665 ?
O4 Si Na1 133.7(3) 6 2_665 ?
O2 Si Na1 42.7(2) . 2_665 ?
Ca2 Si Na1 163.14(13) 5_565 2_665 ?
Na2 Si Na1 163.14(13) 5_565 2_665 ?
O1 Si Na2 43.7(2) . 2_664 ?
O3 Si Na2 122.7(3) 1_556 2_664 ?
O4 Si Na2 64.8(2) 6 2_664 ?
O2 Si Na2 122.8(3) . 2_664 ?
Ca2 Si Na2 68.81(12) 5_565 2_664 ?
Na2 Si Na2 68.81(12) 5_565 2_664 ?
Na1 Si Na2 95.16(13) 2_665 2_664 ?
O1 Si Ca2 43.7(2) . 2_664 ?
O3 Si Ca2 122.7(3) 1_556 2_664 ?
O4 Si Ca2 64.8(2) 6 2_664 ?
O2 Si Ca2 122.8(3) . 2_664 ?
Ca2 Si Ca2 68.81(12) 5_565 2_664 ?
Na2 Si Ca2 68.81(12) 5_565 2_664 ?
Na1 Si Ca2 95.16(13) 2_665 2_664 ?
Na2 Si Ca2 0.00(10) 2_664 2_664 ?
O1 Si Ca2 78.0(2) . 2_665 ?
O3 Si Ca2 32.9(3) 1_556 2_665 ?
O4 Si Ca2 110.2(3) 6 2_665 ?
O2 Si Ca2 132.8(3) . 2_665 ?
Ca2 Si Ca2 65.12(11) 5_565 2_665 ?
Na2 Si Ca2 65.12(11) 5_565 2_665 ?
Na1 Si Ca2 112.52(13) 2_665 2_665 ?
Na2 Si Ca2 93.47(12) 2_664 2_665 ?
Ca2 Si Ca2 93.47(12) 2_664 2_665 ?
O1 Al O2 105.0(3) . 3_665 ?
O1 Al O4 108.4(4) . 1_556 ?
O2 Al O4 116.1(4) 3_665 1_556 ?
O1 Al O3 107.7(3) . 4 ?
O2 Al O3 113.8(3) 3_665 4 ?
O4 Al O3 105.5(4) 1_556 4 ?
O1 Al Ca2 96.9(3) . 3_655 ?
O2 Al Ca2 155.2(2) 3_665 3_655 ?
O4 Al Ca2 66.3(2) 1_556 3_655 ?
O3 Al Ca2 46.6(2) 4 3_655 ?
O1 Al Na2 96.9(3) . 3_655 ?
O2 Al Na2 155.2(2) 3_665 3_655 ?
O4 Al Na2 66.3(2) 1_556 3_655 ?
O3 Al Na2 46.6(2) 4 3_655 ?
Ca2 Al Na2 0.00(10) 3_655 3_655 ?
O1 Al Na1 63.3(2) . 2_665 ?
O2 Al Na1 42.5(2) 3_665 2_665 ?
O4 Al Na1 121.3(3) 1_556 2_665 ?
O3 Al Na1 133.0(3) 4 2_665 ?
Ca2 Al Na1 159.87(13) 3_655 2_665 ?
Na2 Al Na1 159.87(13) 3_655 2_665 ?
O1 Al Ca2 42.9(2) . 2_664 ?
O2 Al Ca2 122.1(3) 3_665 2_664 ?
O4 Al Ca2 119.7(3) 1_556 2_664 ?
O3 Al Ca2 64.8(2) 4 2_664 ?
Ca2 Al Ca2 67.99(12) 3_655 2_664 ?
Na2 Al Ca2 67.99(12) 3_655 2_664 ?
Na1 Al Ca2 93.32(12) 2_665 2_664 ?
O1 Al Na2 42.9(2) . 2_664 ?
O2 Al Na2 122.1(3) 3_665 2_664 ?
O4 Al Na2 119.7(3) 1_556 2_664 ?
O3 Al Na2 64.8(2) 4 2_664 ?
Ca2 Al Na2 67.99(12) 3_655 2_664 ?
Na2 Al Na2 67.99(12) 3_655 2_664 ?
Na1 Al Na2 93.32(12) 2_665 2_664 ?
Ca2 Al Na2 0.0(2) 2_664 2_664 ?
O1 Al Na2 76.0(2) . 2_665 ?
O2 Al Na2 132.0(3) 3_665 2_665 ?
O4 Al Na2 32.9(2) 1_556 2_665 ?
O3 Al Na2 111.1(3) 4 2_665 ?
Ca2 Al Na2 64.56(11) 3_655 2_665 ?
Na2 Al Na2 64.56(11) 3_655 2_665 ?
Na1 Al Na2 110.58(14) 2_665 2_665 ?
Ca2 Al Na2 91.81(12) 2_664 2_665 ?
Na2 Al Na2 91.81(12) 2_664 2_665 ?
O1 Al Ca2 76.0(2) . 2_665 ?
O2 Al Ca2 132.0(3) 3_665 2_665 ?
O4 Al Ca2 32.9(2) 1_556 2_665 ?
O3 Al Ca2 111.1(3) 4 2_665 ?
Ca2 Al Ca2 64.56(11) 3_655 2_665 ?
Na2 Al Ca2 64.56(11) 3_655 2_665 ?
Na1 Al Ca2 110.58(14) 2_665 2_665 ?
Ca2 Al Ca2 91.81(12) 2_664 2_665 ?
Na2 Al Ca2 91.81(12) 2_664 2_665 ?
Na2 Al Ca2 0.0(2) 2_665 2_665 ?
Si O1 Al 140.7(3) . . ?
Si O1 Ca2 108.2(3) . 2_664 ?
Al O1 Ca2 107.5(3) . 2_664 ?
Si O1 Na2 108.2(3) . 2_664 ?
Al O1 Na2 107.5(3) . 2_664 ?
Ca2 O1 Na2 0.00(16) 2_664 2_664 ?
Si O1 Na1 85.2(3) . 2_665 ?
Al O1 Na1 85.0(3) . 2_665 ?
Ca2 O1 Na1 129.0(3) 2_664 2_665 ?
Na2 O1 Na1 129.0(3) 2_664 2_665 ?
Si O2 Al 143.3(4) . 5_565 ?
Si O2 Na1 108.6(3) . 2_665 ?
Al O2 Na1 107.2(3) 5_565 2_665 ?
Si O3 Al 128.6(4) 1_554 6_554 ?
Si O3 Ca2 125.3(4) 1_554 2_664 ?
Al O3 Ca2 101.2(3) 6_554 2_664 ?
Si O3 Na2 125.3(4) 1_554 2_664 ?
Al O3 Na2 101.2(3) 6_554 2_664 ?
Ca2 O3 Na2 0.00(16) 2_664 2_664 ?
Si O3 Ca2 80.8(3) 1_554 5_564 ?
Al O3 Ca2 83.8(3) 6_554 5_564 ?
Ca2 O3 Ca2 84.2(2) 2_664 5_564 ?
Na2 O3 Ca2 84.2(2) 2_664 5_564 ?
Si O3 Na2 80.8(3) 1_554 5_564 ?
Al O3 Na2 83.8(3) 6_554 5_564 ?
Ca2 O3 Na2 84.2(2) 2_664 5_564 ?
Na2 O3 Na2 84.2(2) 2_664 5_564 ?
Ca2 O3 Na2 0.0(2) 5_564 5_564 ?
Si O4 Al 127.7(4) 4_554 1_554 ?
Si O4 Ca2 105.6(3) 4_554 2_664 ?
Al O4 Ca2 123.5(4) 1_554 2_664 ?
Si O4 Na2 105.6(3) 4_554 2_664 ?
Al O4 Na2 123.5(4) 1_554 2_664 ?
Ca2 O4 Na2 0.0(3) 2_664 2_664 ?
Si O4 Ca2 85.4(3) 4_554 3_654 ?
Al O4 Ca2 81.5(3) 1_554 3_654 ?
Ca2 O4 Ca2 86.0(2) 2_664 3_654 ?
Na2 O4 Ca2 86.0(2) 2_664 3_654 ?
Si O4 Na2 85.4(3) 4_554 3_654 ?
Al O4 Na2 81.5(3) 1_554 3_654 ?
Ca2 O4 Na2 86.0(2) 2_664 3_654 ?
Na2 O4 Na2 86.0(2) 2_664 3_654 ?
Ca2 O4 Na2 0.00(16) 3_654 3_654 ?
OW Na1 OW 24.0(8) 6_654 4_554 ?
OW Na1 OW 24.0(8) 6_654 2_664 ?
OW Na1 OW 24.0(8) 4_554 2_664 ?
OW Na1 O2 94.5(8) 6_654 2_664 ?
OW Na1 O2 115.9(5) 4_554 2_664 ?
OW Na1 O2 95.2(8) 2_664 2_664 ?
OW Na1 O2 95.2(8) 6_654 6_654 ?
OW Na1 O2 94.5(8) 4_554 6_654 ?
OW Na1 O2 115.9(5) 2_664 6_654 ?
O2 Na1 O2 115.79(13) 2_664 6_654 ?
OW Na1 O2 115.9(5) 6_654 4_554 ?
OW Na1 O2 95.2(8) 4_554 4_554 ?
OW Na1 O2 94.5(8) 2_664 4_554 ?
O2 Na1 O2 115.79(13) 2_664 4_554 ?
O2 Na1 O2 115.79(13) 6_654 4_554 ?
OW Na1 OW 155.1(8) 6_654 6_655 ?
OW Na1 OW 167.4(4) 4_554 6_655 ?
OW Na1 OW 167.4(4) 2_664 6_655 ?
O2 Na1 OW 72.4(7) 2_664 6_655 ?
O2 Na1 OW 73.0(7) 6_654 6_655 ?
O2 Na1 OW 89.0(4) 4_554 6_655 ?
OW Na1 OW 167.4(4) 6_654 2_665 ?
OW Na1 OW 167.4(4) 4_554 2_665 ?
OW Na1 OW 155.1(8) 2_664 2_665 ?
O2 Na1 OW 73.0(7) 2_664 2_665 ?
O2 Na1 OW 89.0(4) 6_654 2_665 ?
O2 Na1 OW 72.4(7) 4_554 2_665 ?
OW Na1 OW 19.1(6) 6_655 2_665 ?
OW Na1 OW 167.4(4) 6_654 4 ?
OW Na1 OW 155.1(8) 4_554 4 ?
OW Na1 OW 167.4(4) 2_664 4 ?
O2 Na1 OW 89.0(4) 2_664 4 ?
O2 Na1 OW 72.4(7) 6_654 4 ?
O2 Na1 OW 73.0(7) 4_554 4 ?
OW Na1 OW 19.1(6) 6_655 4 ?
OW Na1 OW 19.1(6) 2_665 4 ?
OW Na1 O1 79.4(5) 6_654 6_654 ?
OW Na1 O1 99.3(9) 4_554 6_654 ?
OW Na1 O1 100.8(8) 2_664 6_654 ?
O2 Na1 O1 61.7(2) 2_664 6_654 ?
O2 Na1 O1 58.3(2) 6_654 6_654 ?
O2 Na1 O1 164.7(3) 4_554 6_654 ?
OW Na1 O1 75.8(4) 6_655 6_654 ?
OW Na1 O1 92.8(6) 2_665 6_654 ?
OW Na1 O1 91.7(7) 4 6_654 ?
OW Na1 O1 99.3(9) 6_654 2_664 ?
OW Na1 O1 100.8(8) 4_554 2_664 ?
OW Na1 O1 79.4(5) 2_664 2_664 ?
O2 Na1 O1 58.3(2) 2_664 2_664 ?
O2 Na1 O1 164.7(3) 6_654 2_664 ?
O2 Na1 O1 61.7(2) 4_554 2_664 ?
OW Na1 O1 91.7(7) 6_655 2_664 ?
OW Na1 O1 75.8(4) 2_665 2_664 ?
OW Na1 O1 92.8(6) 4 2_664 ?
O1 Na1 O1 119.68(3) 6_654 2_664 ?
OW Na1 O1 100.8(8) 6_654 4_554 ?
OW Na1 O1 79.4(5) 4_554 4_554 ?
OW Na1 O1 99.3(9) 2_664 4_554 ?
O2 Na1 O1 164.7(3) 2_664 4_554 ?
O2 Na1 O1 61.7(2) 6_654 4_554 ?
O2 Na1 O1 58.3(2) 4_554 4_554 ?
OW Na1 O1 92.8(6) 6_655 4_554 ?
OW Na1 O1 91.7(7) 2_665 4_554 ?
OW Na1 O1 75.8(4) 4 4_554 ?
O1 Na1 O1 119.68(3) 6_654 4_554 ?
O1 Na1 O1 119.68(3) 2_664 4_554 ?
OW Na1 Si 90.6(6) 6_654 6_654 ?
OW Na1 Si 101.5(9) 4_554 6_654 ?
OW Na1 Si 114.6(6) 2_664 6_654 ?
O2 Na1 Si 88.05(17) 2_664 6_654 ?
O2 Na1 Si 28.68(16) 6_654 6_654 ?
O2 Na1 Si 141.0(2) 4_554 6_654 ?
OW Na1 Si 68.3(5) 6_655 6_654 ?
OW Na1 Si 87.4(4) 2_665 6_654 ?
OW Na1 Si 77.4(7) 4 6_654 ?
O1 Na1 Si 30.06(14) 6_654 6_654 ?
O1 Na1 Si 145.39(18) 2_664 6_654 ?
O1 Na1 Si 90.35(14) 4_554 6_654 ?
OW Na1 Si 101.5(9) 6_654 2_664 ?
OW Na1 Si 114.6(6) 4_554 2_664 ?
OW Na1 Si 90.6(6) 2_664 2_664 ?
O2 Na1 Si 28.68(16) 2_664 2_664 ?
O2 Na1 Si 141.0(2) 6_654 2_664 ?
O2 Na1 Si 88.05(17) 4_554 2_664 ?
OW Na1 Si 77.4(7) 6_655 2_664 ?
OW Na1 Si 68.3(5) 2_665 2_664 ?
OW Na1 Si 87.4(4) 4 2_664 ?
O1 Na1 Si 90.35(14) 6_654 2_664 ?
O1 Na1 Si 30.06(14) 2_664 2_664 ?
O1 Na1 Si 145.39(18) 4_554 2_664 ?
Si Na1 Si 115.50(9) 6_654 2_664 ?
OW Na1 Si 114.6(6) 6_654 4_554 ?
OW Na1 Si 90.6(6) 4_554 4_554 ?
OW Na1 Si 101.5(9) 2_664 4_554 ?
O2 Na1 Si 141.0(2) 2_664 4_554 ?
O2 Na1 Si 88.05(17) 6_654 4_554 ?
O2 Na1 Si 28.68(16) 4_554 4_554 ?
OW Na1 Si 87.4(4) 6_655 4_554 ?
OW Na1 Si 77.4(7) 2_665 4_554 ?
OW Na1 Si 68.3(5) 4 4_554 ?
O1 Na1 Si 145.39(18) 6_654 4_554 ?
O1 Na1 Si 90.35(14) 2_664 4_554 ?
O1 Na1 Si 30.06(14) 4_554 4_554 ?
Si Na1 Si 115.50(9) 6_654 4_554 ?
Si Na1 Si 115.50(9) 2_664 4_554 ?
OW Na1 Al 90.0(5) 6_654 6_654 ?
OW Na1 Al 114.0(7) 4_554 6_654 ?
OW Na1 Al 102.7(9) 2_664 6_654 ?
O2 Na1 Al 30.35(16) 2_664 6_654 ?
O2 Na1 Al 86.41(17) 6_654 6_654 ?
O2 Na1 Al 142.3(2) 4_554 6_654 ?
OW Na1 Al 67.8(5) 6_655 6_654 ?
OW Na1 Al 78.3(7) 2_665 6_654 ?
OW Na1 Al 86.9(5) 4 6_654 ?
O1 Na1 Al 31.69(14) 6_654 6_654 ?
O1 Na1 Al 88.67(15) 2_664 6_654 ?
O1 Na1 Al 146.88(18) 4_554 6_654 ?
Si Na1 Al 58.04(9) 6_654 6_654 ?
Si Na1 Al 58.86(8) 2_664 6_654 ?
Si Na1 Al 155.1(2) 4_554 6_654 ?
OW Na1 Al 102.7(9) 6_654 4_554 ?
OW Na1 Al 90.0(5) 4_554 4_554 ?
OW Na1 Al 114.0(7) 2_664 4_554 ?
O2 Na1 Al 142.3(2) 2_664 4_554 ?
O2 Na1 Al 30.35(16) 6_654 4_554 ?
O2 Na1 Al 86.41(17) 4_554 4_554 ?
OW Na1 Al 78.3(7) 6_655 4_554 ?
OW Na1 Al 86.9(5) 2_665 4_554 ?
OW Na1 Al 67.8(5) 4 4_554 ?
O1 Na1 Al 88.67(15) 6_654 4_554 ?
O1 Na1 Al 146.88(18) 2_664 4_554 ?
O1 Na1 Al 31.69(14) 4_554 4_554 ?
Si Na1 Al 58.86(8) 6_654 4_554 ?
Si Na1 Al 155.1(2) 2_664 4_554 ?
Si Na1 Al 58.04(9) 4_554 4_554 ?
Al Na1 Al 115.48(9) 6_654 4_554 ?
OW Na1 Al 114.0(7) 6_654 2_664 ?
OW Na1 Al 102.7(9) 4_554 2_664 ?
OW Na1 Al 90.0(5) 2_664 2_664 ?
O2 Na1 Al 86.41(17) 2_664 2_664 ?
O2 Na1 Al 142.3(2) 6_654 2_664 ?
O2 Na1 Al 30.35(16) 4_554 2_664 ?
OW Na1 Al 86.9(5) 6_655 2_664 ?
OW Na1 Al 67.8(5) 2_665 2_664 ?
OW Na1 Al 78.3(7) 4 2_664 ?
O1 Na1 Al 146.88(18) 6_654 2_664 ?
O1 Na1 Al 31.69(14) 2_664 2_664 ?
O1 Na1 Al 88.67(15) 4_554 2_664 ?
Si Na1 Al 155.1(2) 6_654 2_664 ?
Si Na1 Al 58.04(9) 2_664 2_664 ?
Si Na1 Al 58.86(8) 4_554 2_664 ?
Al Na1 Al 115.48(9) 6_654 2_664 ?
Al Na1 Al 115.48(9) 4_554 2_664 ?
OC1 Na2 OC2 63.0(4) 3_665 5_665 ?
OC1 Na2 O4 100.2(4) 3_665 2_665 ?
OC2 Na2 O4 132.6(5) 5_665 2_665 ?
OC1 Na2 O3 152.6(6) 3_665 2_665 ?
OC2 Na2 O3 91.2(3) 5_665 2_665 ?
O4 Na2 O3 90.6(2) 2_665 2_665 ?
OC1 Na2 O1 115.6(7) 3_665 2_665 ?
OC2 Na2 O1 137.6(5) 5_665 2_665 ?
O4 Na2 O1 89.8(2) 2_665 2_665 ?
O3 Na2 O1 89.3(2) 2_665 2_665 ?
OC1 Na2 OC2 48.2(7) 3_665 2_665 ?
OC2 Na2 OC2 73.7(5) 5_665 2_665 ?
O4 Na2 OC2 129.7(6) 2_665 2_665 ?
O3 Na2 OC2 136.5(6) 2_665 2_665 ?
O1 Na2 OC2 77.1(4) 2_665 2_665 ?
OC1 Na2 OC1 56.9(4) 3_665 5_665 ?
OC2 Na2 OC1 24.1(5) 5_665 5_665 ?
O4 Na2 OC1 150.6(6) 2_665 5_665 ?
O3 Na2 OC1 103.1(4) 2_665 5_665 ?
O1 Na2 OC1 115.9(7) 2_665 5_665 ?
OC2 Na2 OC1 51.1(7) 2_665 5_665 ?
OC1 Na2 OC2 24.0(5) 3_665 3_665 ?
OC2 Na2 OC2 57.2(3) 5_665 3_665 ?
O4 Na2 OC2 89.1(3) 2_665 3_665 ?
O3 Na2 OC2 133.4(5) 2_665 3_665 ?
O1 Na2 OC2 137.3(5) 2_665 3_665 ?
OC2 Na2 OC2 71.3(5) 2_665 3_665 ?
OC1 Na2 OC2 62.6(4) 5_665 3_665 ?
OC1 Na2 OC1 72.5(7) 3_665 2_664 ?
OC2 Na2 OC1 47.2(6) 5_665 2_664 ?
O4 Na2 OC1 86.1(6) 2_665 2_664 ?
O3 Na2 OC1 83.3(6) 2_665 2_664 ?
O1 Na2 OC1 171.5(4) 2_665 2_664 ?
OC2 Na2 OC1 111.2(3) 2_665 2_664 ?
OC1 Na2 OC1 70.2(7) 5_665 2_664 ?
OC2 Na2 OC1 50.2(6) 3_665 2_664 ?
OC1 Na2 C2 35.9(7) 3_665 1_665 ?
OC2 Na2 C2 28.96(16) 5_665 1_665 ?
O4 Na2 C2 115.1(5) 2_665 1_665 ?
O3 Na2 C2 116.8(5) 2_665 1_665 ?
O1 Na2 C2 142.2(8) 2_665 1_665 ?
OC2 Na2 C2 65.2(9) 2_665 1_665 ?
OC1 Na2 C2 35.6(7) 5_665 1_665 ?
OC2 Na2 C2 28.95(14) 3_665 1_665 ?
OC1 Na2 C2 46.1(8) 2_664 1_665 ?
OC1 Na2 C1 28.4(2) 3_665 1_665 ?
OC2 Na2 C1 39.5(7) 5_665 1_665 ?
O4 Na2 C1 126.9(5) 2_665 1_665 ?
O3 Na2 C1 129.8(5) 2_665 1_665 ?
O1 Na2 C1 118.9(10) 2_665 1_665 ?
OC2 Na2 C1 41.8(10) 2_665 1_665 ?
OC1 Na2 C1 28.55(16) 5_665 1_665 ?
OC2 Na2 C1 39.0(7) 3_665 1_665 ?
OC1 Na2 C1 69.4(10) 2_664 1_665 ?
C2 Na2 C1 23.4(11) 1_665 1_665 ?
OC1 Na2 O4 121.3(5) 3_665 5_666 ?
OC2 Na2 O4 85.7(4) 5_665 5_666 ?
O4 Na2 O4 134.7(2) 2_665 5_666 ?
O3 Na2 O4 61.2(3) 2_665 5_666 ?
O1 Na2 O4 57.92(19) 2_665 5_666 ?
OC2 Na2 O4 77.0(6) 2_665 5_666 ?
OC1 Na2 O4 74.1(5) 5_665 5_666 ?
OC2 Na2 O4 136.2(3) 3_665 5_666 ?
OC1 Na2 O4 121.0(7) 2_664 5_666 ?
C2 Na2 O4 109.4(4) 1_665 5_666 ?
C1 Na2 O4 97.7(6) 1_665 5_666 ?
OC1 Na2 O3 72.9(5) 3_665 3_666 ?
OC2 Na2 O3 135.8(3) 5_665 3_666 ?
O4 Na2 O3 56.4(3) 2_665 3_666 ?
O3 Na2 O3 132.8(2) 2_665 3_666 ?
O1 Na2 O3 61.00(19) 2_665 3_666 ?
OC2 Na2 O3 75.2(6) 2_665 3_666 ?
OC1 Na2 O3 122.3(4) 5_665 3_666 ?
OC2 Na2 O3 83.4(3) 3_665 3_666 ?
OC1 Na2 O3 121.9(7) 2_664 3_666 ?
C2 Na2 O3 108.1(4) 1_665 3_666 ?
C1 Na2 O3 97.4(5) 1_665 3_666 ?
O4 Na2 O3 116.74(16) 5_666 3_666 ?
OC1 Na2 Si 77.9(2) 3_665 3_665 ?
OC2 Na2 Si 132.5(3) 5_665 3_665 ?
O4 Na2 Si 29.41(18) 2_665 3_665 ?
O3 Na2 Si 118.8(2) 2_665 3_665 ?
O1 Na2 Si 82.5(2) 2_665 3_665 ?
OC2 Na2 Si 100.3(6) 2_665 3_665 ?
OC1 Na2 Si 134.8(2) 5_665 3_665 ?
OC2 Na2 Si 76.02(16) 3_665 3_665 ?
OC1 Na2 Si 97.4(7) 2_664 3_665 ?
C2 Na2 Si 104.97(14) 1_665 3_665 ?
C1 Na2 Si 106.31(12) 1_665 3_665 ?
O4 Na2 Si 140.08(18) 5_666 3_665 ?
O3 Na2 Si 30.08(15) 3_666 3_665 ?
OC1 Na2 Al 136.0(2) 3_665 5_665 ?
OC2 Na2 Al 77.47(17) 5_665 5_665 ?
O4 Na2 Al 121.3(2) 2_665 5_665 ?
O3 Na2 Al 32.22(19) 2_665 5_665 ?
O1 Na2 Al 80.8(2) 2_665 5_665 ?
OC2 Na2 Al 104.4(6) 2_665 5_665 ?
OC1 Na2 Al 79.1(2) 5_665 5_665 ?
OC2 Na2 Al 134.1(3) 3_665 5_665 ?
OC1 Na2 Al 95.0(7) 2_664 5_665 ?
C2 Na2 Al 106.39(15) 1_665 5_665 ?
C1 Na2 Al 107.64(13) 1_665 5_665 ?
O4 Na2 Al 32.27(16) 5_666 5_665 ?
O3 Na2 Al 141.16(19) 3_666 5_665 ?
Si Na2 Al 146.05(16) 3_665 5_665 ?
OC1 Na2 Si 123.1(7) 3_665 2_665 ?
OC2 Na2 Si 113.1(4) 5_665 2_665 ?
O4 Na2 Si 112.8(2) 2_665 2_665 ?
O3 Na2 Si 73.84(19) 2_665 2_665 ?
O1 Na2 Si 28.12(18) 2_665 2_665 ?
OC2 Na2 Si 75.3(5) 2_665 2_665 ?
OC1 Na2 Si 96.1(6) 5_665 2_665 ?
OC2 Na2 Si 146.6(4) 3_665 2_665 ?
OC1 Na2 Si 150.0(7) 2_664 2_665 ?
C2 Na2 Si 130.6(6) 1_665 2_665 ?
C1 Na2 Si 111.1(9) 1_665 2_665 ?
O4 Na2 Si 29.80(14) 5_666 2_665 ?
O3 Na2 Si 88.10(16) 3_666 2_665 ?
Si Na2 Si 110.44(12) 3_665 2_665 ?
Al Na2 Si 55.55(12) 5_665 2_665 ?
OC1 Na2 Al 95.3(6) 3_665 2_665 ?
OC2 Na2 Al 147.7(5) 5_665 2_665 ?
O4 Na2 Al 71.55(19) 2_665 2_665 ?
O3 Na2 Al 112.0(2) 2_665 2_665 ?
O1 Na2 Al 29.60(18) 2_665 2_665 ?
OC2 Na2 Al 74.0(4) 2_665 2_665 ?
OC1 Na2 Al 124.3(6) 5_665 2_665 ?
OC2 Na2 Al 112.0(3) 3_665 2_665 ?
OC1 Na2 Al 152.5(7) 2_664 2_665 ?
C2 Na2 Al 130.4(6) 1_665 2_665 ?
C1 Na2 Al 111.2(9) 1_665 2_665 ?
O4 Na2 Al 86.46(16) 5_666 2_665 ?
O3 Na2 Al 31.40(14) 3_666 2_665 ?
Si Na2 Al 55.41(11) 3_665 2_665 ?
Al Na2 Al 110.13(13) 5_665 2_665 ?
Si Na2 Al 57.05(9) 2_665 2_665 ?
OC1 Na2 Al 111.1(5) 3_665 2_664 ?
OC2 Na2 Al 117.5(5) 5_665 2_664 ?
O4 Na2 Al 23.61(18) 2_665 2_664 ?
O3 Na2 Al 71.33(19) 2_665 2_664 ?
O1 Na2 Al 102.7(2) 2_665 2_664 ?
OC2 Na2 Al 151.7(6) 2_665 2_664 ?
OC1 Na2 Al 141.1(7) 5_665 2_664 ?
OC2 Na2 Al 92.6(4) 3_665 2_664 ?
OC1 Na2 Al 70.9(5) 2_664 2_664 ?
C2 Na2 Al 111.1(7) 1_665 2_664 ?
C1 Na2 Al 130.9(8) 1_665 2_664 ?
O4 Na2 Al 127.48(17) 5_666 2_664 ?
O3 Na2 Al 80.05(16) 3_666 2_664 ?
Si Na2 Al 52.25(10) 3_665 2_664 ?
Al Na2 Al 103.52(11) 5_665 2_664 ?
Si Na2 Al 117.70(13) 2_665 2_664 ?
Al Na2 Al 91.81(12) 2_665 2_664 ?
OC1 Na2 Na2 81.5(4) 3_665 6_655 ?
OC2 Na2 Na2 62.9(5) 5_665 6_655 ?
O4 Na2 Na2 163.42(18) 2_665 6_655 ?
O3 Na2 Na2 95.2(2) 2_665 6_655 ?
O1 Na2 Na2 74.8(2) 2_665 6_655 ?
OC2 Na2 Na2 41.5(6) 2_665 6_655 ?
OC1 Na2 Na2 41.9(6) 5_665 6_655 ?
OC2 Na2 Na2 98.1(3) 3_665 6_655 ?
OC1 Na2 Na2 109.9(5) 2_664 6_655 ?
C2 Na2 Na2 75.9(6) 1_665 6_655 ?
C1 Na2 Na2 59.1(7) 1_665 6_655 ?
O4 Na2 Na2 39.88(14) 5_666 6_655 ?
O3 Na2 Na2 109.33(14) 3_666 6_655 ?
Si Na2 Na2 138.74(9) 3_665 6_655 ?
Al Na2 Na2 63.01(12) 5_665 6_655 ?
Si Na2 Na2 54.68(10) 2_665 6_655 ?
Al Na2 Na2 91.88(10) 2_665 6_655 ?
Al Na2 Na2 166.46(10) 2_664 6_655 ?
OC1 Na2 Ca2 81.5(4) 3_665 6_655 ?
OC2 Na2 Ca2 62.9(5) 5_665 6_655 ?
O4 Na2 Ca2 163.42(18) 2_665 6_655 ?
O3 Na2 Ca2 95.2(2) 2_665 6_655 ?
O1 Na2 Ca2 74.8(2) 2_665 6_655 ?
OC2 Na2 Ca2 41.5(6) 2_665 6_655 ?
OC1 Na2 Ca2 41.9(6) 5_665 6_655 ?
OC2 Na2 Ca2 98.1(3) 3_665 6_655 ?
OC1 Na2 Ca2 109.9(5) 2_664 6_655 ?
C2 Na2 Ca2 75.9(6) 1_665 6_655 ?
C1 Na2 Ca2 59.1(7) 1_665 6_655 ?
O4 Na2 Ca2 39.88(14) 5_666 6_655 ?
O3 Na2 Ca2 109.33(14) 3_666 6_655 ?
Si Na2 Ca2 138.74(9) 3_665 6_655 ?
Al Na2 Ca2 63.01(12) 5_665 6_655 ?
Si Na2 Ca2 54.68(10) 2_665 6_655 ?
Al Na2 Ca2 91.88(10) 2_665 6_655 ?
Al Na2 Ca2 166.46(10) 2_664 6_655 ?
Na2 Na2 Ca2 0.00(14) 6_655 6_655 ?
C2 C1 OC1 82(3) . 5 ?
C2 C1 OC1 82(3) . . ?
OC1 C1 OC1 118.1(12) 5 . ?
C2 C1 OC1 82(3) . 3 ?
OC1 C1 OC1 118.1(12) 5 3 ?
OC1 C1 OC1 118.1(12) . 3 ?
C2 C1 C2 180.00(3) . 2 ?
OC1 C1 C2 98(3) 5 2 ?
OC1 C1 C2 98(3) . 2 ?
OC1 C1 C2 98(3) 3 2 ?
C2 C1 OC2 48.4(12) . 3 ?
OC1 C1 OC2 110(3) 5 3 ?
OC1 C1 OC2 102(3) . 3 ?
OC1 C1 OC2 34.1(15) 3 3 ?
C2 C1 OC2 131.6(12) 2 3 ?
C2 C1 OC2 48.4(12) . 5 ?
OC1 C1 OC2 34.1(15) 5 5 ?
OC1 C1 OC2 110(3) . 5 ?
OC1 C1 OC2 102(3) 3 5 ?
C2 C1 OC2 131.6(12) 2 5 ?
OC2 C1 OC2 80.7(19) 3 5 ?
C2 C1 OC2 48.4(12) . . ?
OC1 C1 OC2 102(3) 5 . ?
OC1 C1 OC2 34.1(15) . . ?
OC1 C1 OC2 110(3) 3 . ?
C2 C1 OC2 131.6(12) 2 . ?
OC2 C1 OC2 80.7(19) 3 . ?
OC2 C1 OC2 80.7(19) 5 . ?
C2 C1 OC2 135.2(11) . 4 ?
OC1 C1 OC2 72(2) 5 4 ?
OC1 C1 OC2 80(2) . 4 ?
OC1 C1 OC2 142(4) 3 4 ?
C2 C1 OC2 44.8(11) 2 4 ?
OC2 C1 OC2 176(2) 3 4 ?
OC2 C1 OC2 102.0(2) 5 4 ?
OC2 C1 OC2 102.0(2) . 4 ?
C2 C1 OC2 135.2(11) . 6 ?
OC1 C1 OC2 142(4) 5 6 ?
OC1 C1 OC2 72(2) . 6 ?
OC1 C1 OC2 80(2) 3 6 ?
C2 C1 OC2 44.8(11) 2 6 ?
OC2 C1 OC2 102.0(2) 3 6 ?
OC2 C1 OC2 176(2) 5 6 ?
OC2 C1 OC2 102.0(2) . 6 ?
OC2 C1 OC2 75.3(17) 4 6 ?
C2 C1 OC2 135.2(11) . 2 ?
OC1 C1 OC2 80(2) 5 2 ?
OC1 C1 OC2 142(4) . 2 ?
OC1 C1 OC2 72(2) 3 2 ?
C2 C1 OC2 44.8(11) 2 2 ?
OC2 C1 OC2 102.0(2) 3 2 ?
OC2 C1 OC2 102.0(2) 5 2 ?
OC2 C1 OC2 176(2) . 2 ?
OC2 C1 OC2 75.3(17) 4 2 ?
OC2 C1 OC2 75.3(17) 6 2 ?
C2 C1 Ca2 76.6(10) . 1_445 ?
OC1 C1 Ca2 62.2(14) 5 1_445 ?
OC1 C1 Ca2 158(3) . 1_445 ?
OC1 C1 Ca2 55.9(13) 3 1_445 ?
C2 C1 Ca2 103.4(10) 2 1_445 ?
OC2 C1 Ca2 61.2(10) 3 1_445 ?
OC2 C1 Ca2 56.5(9) 5 1_445 ?
OC2 C1 Ca2 125(2) . 1_445 ?
OC2 C1 Ca2 118.3(12) 4 1_445 ?
OC2 C1 Ca2 122.7(12) 6 1_445 ?
OC2 C1 Ca2 58.7(4) 2 1_445 ?
C2 C1 Na2 76.6(10) . 1_445 ?
OC1 C1 Na2 62.2(14) 5 1_445 ?
OC1 C1 Na2 158(3) . 1_445 ?
OC1 C1 Na2 55.9(13) 3 1_445 ?
C2 C1 Na2 103.4(10) 2 1_445 ?
OC2 C1 Na2 61.2(10) 3 1_445 ?
OC2 C1 Na2 56.5(9) 5 1_445 ?
OC2 C1 Na2 125(2) . 1_445 ?
OC2 C1 Na2 118.3(12) 4 1_445 ?
OC2 C1 Na2 122.7(12) 6 1_445 ?
OC2 C1 Na2 58.7(4) 2 1_445 ?
Ca2 C1 Na2 0.0(2) 1_445 1_445 ?
C2 C1 Na2 76.6(10) . 5_565 ?
OC1 C1 Na2 158(3) 5 5_565 ?
OC1 C1 Na2 55.9(13) . 5_565 ?
OC1 C1 Na2 62.2(14) 3 5_565 ?
C2 C1 Na2 103.4(10) 2 5_565 ?
OC2 C1 Na2 56.5(9) 3 5_565 ?
OC2 C1 Na2 125(2) 5 5_565 ?
OC2 C1 Na2 61.2(10) . 5_565 ?
OC2 C1 Na2 122.7(12) 4 5_565 ?
OC2 C1 Na2 58.7(4) 6 5_565 ?
OC2 C1 Na2 118.3(12) 2 5_565 ?
Ca2 C1 Na2 114.8(8) 1_445 5_565 ?
Na2 C1 Na2 114.8(8) 1_445 5_565 ?
C2 C1 Ca2 76.6(10) . 5_565 ?
OC1 C1 Ca2 158(3) 5 5_565 ?
OC1 C1 Ca2 55.9(13) . 5_565 ?
OC1 C1 Ca2 62.2(14) 3 5_565 ?
C2 C1 Ca2 103.4(10) 2 5_565 ?
OC2 C1 Ca2 56.5(9) 3 5_565 ?
OC2 C1 Ca2 125(2) 5 5_565 ?
OC2 C1 Ca2 61.2(10) . 5_565 ?
OC2 C1 Ca2 122.7(12) 4 5_565 ?
OC2 C1 Ca2 58.7(4) 6 5_565 ?
OC2 C1 Ca2 118.3(12) 2 5_565 ?
Ca2 C1 Ca2 114.8(8) 1_445 5_565 ?
Na2 C1 Ca2 114.8(8) 1_445 5_565 ?
Na2 C1 Ca2 0.00(14) 5_565 5_565 ?
C2 C1 Ca2 76.6(10) . 3_655 ?
OC1 C1 Ca2 55.9(13) 5 3_655 ?
OC1 C1 Ca2 62.2(14) . 3_655 ?
OC1 C1 Ca2 158(3) 3 3_655 ?
C2 C1 Ca2 103.4(10) 2 3_655 ?
OC2 C1 Ca2 125(2) 3 3_655 ?
OC2 C1 Ca2 61.2(10) 5 3_655 ?
OC2 C1 Ca2 56.5(9) . 3_655 ?
OC2 C1 Ca2 58.7(4) 4 3_655 ?
OC2 C1 Ca2 118.3(12) 6 3_655 ?
OC2 C1 Ca2 122.7(12) 2 3_655 ?
Ca2 C1 Ca2 114.8(8) 1_445 3_655 ?
Na2 C1 Ca2 114.8(8) 1_445 3_655 ?
Na2 C1 Ca2 114.8(8) 5_565 3_655 ?
Ca2 C1 Ca2 114.8(8) 5_565 3_655 ?
C2 C1 Na2 76.6(10) . 3_655 ?
OC1 C1 Na2 55.9(13) 5 3_655 ?
OC1 C1 Na2 62.2(14) . 3_655 ?
OC1 C1 Na2 158(3) 3 3_655 ?
C2 C1 Na2 103.4(10) 2 3_655 ?
OC2 C1 Na2 125(2) 3 3_655 ?
OC2 C1 Na2 61.2(10) 5 3_655 ?
OC2 C1 Na2 56.5(9) . 3_655 ?
OC2 C1 Na2 58.7(4) 4 3_655 ?
OC2 C1 Na2 118.3(12) 6 3_655 ?
OC2 C1 Na2 122.7(12) 2 3_655 ?
Ca2 C1 Na2 114.8(8) 1_445 3_655 ?
Na2 C1 Na2 114.8(8) 1_445 3_655 ?
Na2 C1 Na2 114.8(8) 5_565 3_655 ?
Ca2 C1 Na2 114.8(8) 5_565 3_655 ?
Ca2 C1 Na2 0.00(14) 3_655 3_655 ?
C2 C1 Ca2 124.7(7) . 2_665 ?
OC1 C1 Ca2 116.5(19) 5 2_665 ?
OC1 C1 Ca2 43(2) . 2_665 ?
OC1 C1 Ca2 121.7(19) 3 2_665 ?
C2 C1 Ca2 55.3(7) 2 2_665 ?
OC2 C1 Ca2 131.0(8) 3 2_665 ?
OC2 C1 Ca2 135.6(9) 5 2_665 ?
OC2 C1 Ca2 76.4(7) . 2_665 ?
OC2 C1 Ca2 48.3(9) 4 2_665 ?
OC2 C1 Ca2 43.9(10) 6 2_665 ?
OC2 C1 Ca2 100.1(18) 2 2_665 ?
Ca2 C1 Ca2 158.7(17) 1_445 2_665 ?
Na2 C1 Ca2 158.7(17) 1_445 2_665 ?
Na2 C1 Ca2 74.5(3) 5_565 2_665 ?
Ca2 C1 Ca2 74.5(3) 5_565 2_665 ?
Ca2 C1 Ca2 74.5(3) 3_655 2_665 ?
Na2 C1 Ca2 74.5(3) 3_655 2_665 ?
C2 C1 Ca2 124.7(7) . 6_545 ?
OC1 C1 Ca2 43(2) 5 6_545 ?
OC1 C1 Ca2 121.7(19) . 6_545 ?
OC1 C1 Ca2 116.5(19) 3 6_545 ?
C2 C1 Ca2 55.3(7) 2 6_545 ?
OC2 C1 Ca2 135.6(8) 3 6_545 ?
OC2 C1 Ca2 76.4(7) 5 6_545 ?
OC2 C1 Ca2 131.0(8) . 6_545 ?
OC2 C1 Ca2 43.9(10) 4 6_545 ?
OC2 C1 Ca2 100.1(18) 6 6_545 ?
OC2 C1 Ca2 48.3(9) 2 6_545 ?
Ca2 C1 Ca2 74.5(3) 1_445 6_545 ?
Na2 C1 Ca2 74.5(3) 1_445 6_545 ?
Na2 C1 Ca2 158.7(17) 5_565 6_545 ?
Ca2 C1 Ca2 158.7(17) 5_565 6_545 ?
Ca2 C1 Ca2 74.5(3) 3_655 6_545 ?
Na2 C1 Ca2 74.5(3) 3_655 6_545 ?
Ca2 C1 Ca2 90.8(10) 2_665 6_545 ?
C2 C1 Ca2 124.7(7) . 4_455 ?
OC1 C1 Ca2 121.7(19) 5 4_455 ?
OC1 C1 Ca2 116.5(19) . 4_455 ?
OC1 C1 Ca2 43(2) 3 4_455 ?
C2 C1 Ca2 55.3(7) 2 4_455 ?
OC2 C1 Ca2 76.4(7) 3 4_455 ?
OC2 C1 Ca2 131.0(8) 5 4_455 ?
OC2 C1 Ca2 135.6(8) . 4_455 ?
OC2 C1 Ca2 100.1(18) 4 4_455 ?
OC2 C1 Ca2 48.3(9) 6 4_455 ?
OC2 C1 Ca2 43.9(10) 2 4_455 ?
Ca2 C1 Ca2 74.5(3) 1_445 4_455 ?
Na2 C1 Ca2 74.5(3) 1_445 4_455 ?
Na2 C1 Ca2 74.5(3) 5_565 4_455 ?
Ca2 C1 Ca2 74.5(3) 5_565 4_455 ?
Ca2 C1 Ca2 158.7(17) 3_655 4_455 ?
Na2 C1 Ca2 158.7(17) 3_655 4_455 ?
Ca2 C1 Ca2 90.8(10) 2_665 4_455 ?
Ca2 C1 Ca2 90.8(10) 6_545 4_455 ?
OC2 OC1 C1 98(3) . . ?
OC2 OC1 C2 55.4(14) . . ?
C1 OC1 C2 43(2) . . ?
OC2 OC1 Ca2 87(3) . 5_565 ?
C1 OC1 Ca2 95.7(14) . 5_565 ?
C2 OC1 Ca2 86.8(12) . 5_565 ?
OC2 OC1 Na2 87(3) . 5_565 ?
C1 OC1 Na2 95.7(14) . 5_565 ?
C2 OC1 Na2 86.8(12) . 5_565 ?
Ca2 OC1 Na2 0.00(4) 5_565 5_565 ?
OC2 OC1 Ca2 71(3) . 3_655 ?
C1 OC1 Ca2 89.2(14) . 3_655 ?
C2 OC1 Ca2 81.9(11) . 3_655 ?
Ca2 OC1 Ca2 157.7(13) 5_565 3_655 ?
Na2 OC1 Ca2 157.7(13) 5_565 3_655 ?
OC2 OC1 Na2 71(3) . 3_655 ?
C1 OC1 Na2 89.2(14) . 3_655 ?
C2 OC1 Na2 81.9(11) . 3_655 ?
Ca2 OC1 Na2 157.7(13) 5_565 3_655 ?
Na2 OC1 Na2 157.7(13) 5_565 3_655 ?
Ca2 OC1 Na2 0.0(2) 3_655 3_655 ?
OC2 OC1 Na2 143.8(12) . 2_665 ?
C1 OC1 Na2 116(3) . 2_665 ?
C2 OC1 Na2 159.0(15) . 2_665 ?
Ca2 OC1 Na2 100.7(10) 5_565 2_665 ?
Na2 OC1 Na2 100.7(10) 5_565 2_665 ?
Ca2 OC1 Na2 96.7(10) 3_655 2_665 ?
Na2 OC1 Na2 96.7(10) 3_655 2_665 ?
OC2 OC1 Ca2 143.8(12) . 2_665 ?
C1 OC1 Ca2 116(3) . 2_665 ?
C2 OC1 Ca2 159.0(15) . 2_665 ?
Ca2 OC1 Ca2 100.7(10) 5_565 2_665 ?
Na2 OC1 Ca2 100.7(10) 5_565 2_665 ?
Ca2 OC1 Ca2 96.7(10) 3_655 2_665 ?
Na2 OC1 Ca2 96.7(10) 3_655 2_665 ?
Na2 OC1 Ca2 0.00(7) 2_665 2_665 ?
C1 C2 OC2 92.7(19) . 5 ?
C1 C2 OC2 93(2) . . ?
OC2 C2 OC2 119.8(3) 5 . ?
C1 C2 OC2 93(2) . 3 ?
OC2 C2 OC2 119.8(3) 5 3 ?
OC2 C2 OC2 119.8(3) . 3 ?
C1 C2 C1 180.00(4) . 2_554 ?
OC2 C2 C1 87.3(19) 5 2_554 ?
OC2 C2 C1 87.3(19) . 2_554 ?
OC2 C2 C1 87.3(19) 3 2_554 ?
C1 C2 OC1 54.7(13) . . ?
OC2 C2 OC1 121(2) 5 . ?
OC2 C2 OC1 38.5(10) . . ?
OC2 C2 OC1 111(2) 3 . ?
C1 C2 OC1 125.3(13) 2_554 . ?
C1 C2 OC1 54.7(13) . 5 ?
OC2 C2 OC1 38.5(10) 5 5 ?
OC2 C2 OC1 111(2) . 5 ?
OC2 C2 OC1 121(2) 3 5 ?
C1 C2 OC1 125.3(13) 2_554 5 ?
OC1 C2 OC1 89.9(18) . 5 ?
C1 C2 OC1 54.7(13) . 3 ?
OC2 C2 OC1 111(2) 5 3 ?
OC2 C2 OC1 121(2) . 3 ?
OC2 C2 OC1 38.5(10) 3 3 ?
C1 C2 OC1 125.3(13) 2_554 3 ?
OC1 C2 OC1 89.9(18) . 3 ?
OC1 C2 OC1 89.9(18) 5 3 ?
C1 C2 Ca2 80.1(8) . 3_655 ?
OC2 C2 Ca2 64.1(12) 5 3_655 ?
OC2 C2 Ca2 58.0(11) . 3_655 ?
OC2 C2 Ca2 172(2) 3 3_655 ?
C1 C2 Ca2 99.9(8) 2_554 3_655 ?
OC1 C2 Ca2 62.5(11) . 3_655 ?
OC1 C2 Ca2 57.3(11) 5 3_655 ?
OC1 C2 Ca2 134.6(19) 3 3_655 ?
C1 C2 Na2 80.1(8) . 3_655 ?
OC2 C2 Na2 64.1(12) 5 3_655 ?
OC2 C2 Na2 58.0(11) . 3_655 ?
OC2 C2 Na2 172(2) 3 3_655 ?
C1 C2 Na2 99.9(8) 2_554 3_655 ?
OC1 C2 Na2 62.5(11) . 3_655 ?
OC1 C2 Na2 57.3(11) 5 3_655 ?
OC1 C2 Na2 134.6(19) 3 3_655 ?
Ca2 C2 Na2 0.00(9) 3_655 3_655 ?
C1 C2 Na2 80.1(8) . 1_445 ?
OC2 C2 Na2 58.0(11) 5 1_445 ?
OC2 C2 Na2 172(2) . 1_445 ?
OC2 C2 Na2 64.2(12) 3 1_445 ?
C1 C2 Na2 99.9(8) 2_554 1_445 ?
OC1 C2 Na2 134.6(19) . 1_445 ?
OC1 C2 Na2 62.5(11) 5 1_445 ?
OC1 C2 Na2 57.3(11) 3 1_445 ?
Ca2 C2 Na2 117.1(4) 3_655 1_445 ?
Na2 C2 Na2 117.1(4) 3_655 1_445 ?
C1 C2 Ca2 80.1(8) . 1_445 ?
OC2 C2 Ca2 58.0(11) 5 1_445 ?
OC2 C2 Ca2 172(2) . 1_445 ?
OC2 C2 Ca2 64.2(12) 3 1_445 ?
C1 C2 Ca2 99.9(8) 2_554 1_445 ?
OC1 C2 Ca2 134.6(19) . 1_445 ?
OC1 C2 Ca2 62.5(11) 5 1_445 ?
OC1 C2 Ca2 57.3(11) 3 1_445 ?
Ca2 C2 Ca2 117.1(4) 3_655 1_445 ?
Na2 C2 Ca2 117.1(4) 3_655 1_445 ?
Na2 C2 Ca2 0.0(3) 1_445 1_445 ?
C1 C2 Na2 80.1(8) . 5_565 ?
OC2 C2 Na2 172(2) 5 5_565 ?
OC2 C2 Na2 64.2(12) . 5_565 ?
OC2 C2 Na2 58.0(11) 3 5_565 ?
C1 C2 Na2 99.9(8) 2_554 5_565 ?
OC1 C2 Na2 57.3(11) . 5_565 ?
OC1 C2 Na2 134.6(19) 5 5_565 ?
OC1 C2 Na2 62.5(11) 3 5_565 ?
Ca2 C2 Na2 117.1(4) 3_655 5_565 ?
Na2 C2 Na2 117.1(4) 3_655 5_565 ?
Na2 C2 Na2 117.1(4) 1_445 5_565 ?
Ca2 C2 Na2 117.1(4) 1_445 5_565 ?
C1 C2 Ca2 80.1(8) . 5_565 ?
OC2 C2 Ca2 172(2) 5 5_565 ?
OC2 C2 Ca2 64.2(12) . 5_565 ?
OC2 C2 Ca2 58.0(11) 3 5_565 ?
C1 C2 Ca2 99.9(8) 2_554 5_565 ?
OC1 C2 Ca2 57.3(11) . 5_565 ?
OC1 C2 Ca2 134.6(19) 5 5_565 ?
OC1 C2 Ca2 62.5(11) 3 5_565 ?
Ca2 C2 Ca2 117.1(4) 3_655 5_565 ?
Na2 C2 Ca2 117.1(4) 3_655 5_565 ?
Na2 C2 Ca2 117.1(4) 1_445 5_565 ?
Ca2 C2 Ca2 117.1(4) 1_445 5_565 ?
Na2 C2 Ca2 0.00(14) 5_565 5_565 ?
OC1 OC2 C2 86(2) . . ?
OC1 OC2 C1 47.7(17) . . ?
C2 OC2 C1 38.9(19) . . ?
OC1 OC2 C1 133.3(17) . 2_554 ?
C2 OC2 C1 47.9(19) . 2_554 ?
C1 OC2 C1 86.8(3) . 2_554 ?
OC1 OC2 Ca2 85(3) . 3_655 ?
C2 OC2 Ca2 93.1(12) . 3_655 ?
C1 OC2 Ca2 84.0(9) . 3_655 ?
C1 OC2 Ca2 102.0(10) 2_554 3_655 ?
OC1 OC2 Na2 85(3) . 3_655 ?
C2 OC2 Na2 93.1(12) . 3_655 ?
C1 OC2 Na2 84.0(9) . 3_655 ?
C1 OC2 Na2 102.0(10) 2_554 3_655 ?
Ca2 OC2 Na2 0.0(2) 3_655 3_655 ?
OC1 OC2 Na2 144.6(12) . 2_664 ?
C2 OC2 Na2 127(2) . 2_664 ?
C1 OC2 Na2 165.9(14) . 2_664 ?
C1 OC2 Na2 79.5(12) 2_554 2_664 ?
Ca2 OC2 Na2 102.3(8) 3_655 2_664 ?
Na2 OC2 Na2 102.3(8) 3_655 2_664 ?
OC1 OC2 Ca2 144.6(12) . 2_664 ?
C2 OC2 Ca2 127(2) . 2_664 ?
C1 OC2 Ca2 165.9(14) . 2_664 ?
C1 OC2 Ca2 79.5(12) 2_554 2_664 ?
Ca2 OC2 Ca2 102.3(8) 3_655 2_664 ?
Na2 OC2 Ca2 102.3(8) 3_655 2_664 ?
Na2 OC2 Ca2 0.00(19) 2_664 2_664 ?
OC1 OC2 Na2 69(3) . 5_565 ?
C2 OC2 Na2 86.9(11) . 5_565 ?
C1 OC2 Na2 79.8(8) . 5_565 ?
C1 OC2 Na2 97.1(9) 2_554 5_565 ?
Ca2 OC2 Na2 154.1(9) 3_655 5_565 ?
Na2 OC2 Na2 154.1(9) 3_655 5_565 ?
Na2 OC2 Na2 98.2(8) 2_664 5_565 ?
Ca2 OC2 Na2 98.2(8) 2_664 5_565 ?
OC1 OC2 Ca2 69(3) . 5_565 ?
C2 OC2 Ca2 86.9(11) . 5_565 ?
C1 OC2 Ca2 79.8(8) . 5_565 ?
C1 OC2 Ca2 97.1(9) 2_554 5_565 ?
Ca2 OC2 Ca2 154.1(9) 3_655 5_565 ?
Na2 OC2 Ca2 154.1(9) 3_655 5_565 ?
Na2 OC2 Ca2 98.2(8) 2_664 5_565 ?
Ca2 OC2 Ca2 98.2(8) 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 78.0(4) 3_665 2_665 ?
OW OW Na1 78.0(4) 5_565 2_665 ?
OW OW Na1 80.5(3) 3_665 2_664 ?
OW OW Na1 80.5(3) 5_565 2_664 ?
Na1 OW Na1 155.1(8) 2_665 2_664 ?
 
_diffrn_measured_fraction_theta_max    0.609
_diffrn_reflns_theta_full              31.82
_diffrn_measured_fraction_theta_full   0.609
_refine_diff_density_max    0.603
_refine_diff_density_min   -0.875
_refine_diff_density_rms    0.147
