 
data_cancr_x1_p20d
 
_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                    12.386(3)
_cell_length_b                    12.386(3)
_cell_length_c                    4.954(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 120.00
_cell_volume                      658.3(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     2.641
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              517
_exptl_absorpt_coefficient_mu     0.930
_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             2003
_diffrn_reflns_av_R_equivalents   0.1139
_diffrn_reflns_av_sigmaI/netI     0.1071
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -7
_diffrn_reflns_limit_l_max        7
_diffrn_reflns_theta_min          3.29
_diffrn_reflns_theta_max          31.71
_reflns_number_total              739
_reflns_number_gt                 336
_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          739
_refine_ls_number_parameters      45
_refine_ls_number_restraints      3
_refine_ls_R_factor_all           0.1588
_refine_ls_R_factor_gt            0.0628
_refine_ls_wR_factor_ref          0.0886
_refine_ls_wR_factor_gt           0.0776
_refine_ls_goodness_of_fit_ref    1.098
_refine_ls_restrained_S_all       1.093
_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 0.0832(3) 0.4113(3) 0.7359(7) 0.0097(6) Uiso 1 1 d . . .
Al Al 0.3367(3) 0.4125(3) 0.7394(8) 0.0105(7) Uiso 1 1 d . . .
O1 O 0.1988(7) 0.3973(7) 0.6314(11) 0.0170(17) Uiso 1 1 d . . .
O2 O 0.1225(6) 0.5551(6) 0.6963(11) 0.0199(19) Uiso 1 1 d . . .
O3 O 0.0528(7) 0.3663(6) 0.0476(14) 0.014(2) Uiso 1 1 d . . .
O4 O 0.3193(6) 0.3583(6) 0.0617(14) 0.014(2) Uiso 1 1 d . . .
Na1 Na 0.6667 0.3333 0.0997(12) 0.037(2) Uiso 0.96 3 d SP . .
Na2 Na 0.8755(3) 0.7521(3) 0.7786(6) 0.0272(9) Uiso 0.854 1 d P . .
Ca2 Ca 0.8755(3) 0.7521(3) 0.7786(6) 0.0272(9) Uiso 0.146 1 d P . .
C1 C 0.0000 0.0000 0.899(12) 0.038(10) Uiso 0.421 3 d SPD . .
OC1 O 0.068(2) 0.1194(10) 0.859(5) 0.052(5) Uiso 0.421 1 d PD . .
C2 C 0.0000 0.0000 0.688(8) 0.038(10) Uiso 0.459 3 d SPD . .
OC2 O 0.058(2) 0.1210(6) 0.664(4) 0.052(5) Uiso 0.459 1 d PD . .
OW O 0.306(3) 0.6156(17) 0.159(3) 0.033(7) 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 1.606(7) . ?
Si O1 1.610(8) . ?
Si O4 1.615(8) 6 ?
Si O3 1.621(8) 1_556 ?
Si Ca2 3.181(5) 5_565 ?
Si Na2 3.181(5) 5_565 ?
Si Na1 3.203(3) 2_665 ?
Si Na2 3.244(5) 2_664 ?
Si Ca2 3.244(5) 2_664 ?
Si Ca2 3.552(5) 2_665 ?
Al O4 1.704(8) 1_556 ?
Al O1 1.708(8) . ?
Al O2 1.719(7) 3_665 ?
Al O3 1.729(8) 4 ?
Al Ca2 3.183(5) 3_655 ?
Al Na2 3.183(5) 3_655 ?
Al Na1 3.244(3) 2_665 ?
Al Ca2 3.304(5) 2_664 ?
Al Na2 3.304(5) 2_664 ?
Al Na2 3.583(5) 2_665 ?
Al Ca2 3.583(5) 2_665 ?
O1 Ca2 2.371(7) 2_664 ?
O1 Na2 2.371(7) 2_664 ?
O1 Na1 2.894(7) 2_665 ?
O2 Al 1.719(6) 5_565 ?
O2 Na1 2.312(6) 2_665 ?
O3 Si 1.621(8) 1_554 ?
O3 Al 1.729(8) 6_554 ?
O3 Ca2 2.357(7) 2_664 ?
O3 Na2 2.357(7) 2_664 ?
O3 Ca2 2.995(8) 5_564 ?
O3 Na2 2.995(8) 5_564 ?
O4 Si 1.615(8) 4_554 ?
O4 Al 1.704(8) 1_554 ?
O4 Ca2 2.355(7) 2_664 ?
O4 Na2 2.355(7) 2_664 ?
O4 Ca2 2.940(7) 3_654 ?
O4 Na2 2.940(7) 3_654 ?
Na1 OW 2.250(13) 6_654 ?
Na1 OW 2.250(13) 4_554 ?
Na1 OW 2.250(13) 2_664 ?
Na1 O2 2.312(6) 2_664 ?
Na1 O2 2.312(6) 6_654 ?
Na1 O2 2.312(6) 4_554 ?
Na1 OW 2.826(13) 6_655 ?
Na1 OW 2.826(13) 2_665 ?
Na1 OW 2.826(13) 4 ?
Na1 O1 2.894(7) 6_654 ?
Na1 O1 2.894(7) 2_664 ?
Na1 O1 2.894(7) 4_554 ?
Na1 Si 3.203(3) 6_654 ?
Na1 Si 3.203(3) 2_664 ?
Na1 Si 3.203(3) 4_554 ?
Na1 Al 3.244(3) 6_654 ?
Na1 Al 3.244(3) 4_554 ?
Na1 Al 3.244(3) 2_664 ?
Na2 OC1 2.23(3) 5_665 ?
Na2 OC2 2.34(3) 3_665 ?
Na2 OC2 2.344(15) 2_665 ?
Na2 O4 2.355(7) 2_665 ?
Na2 O3 2.357(7) 2_665 ?
Na2 O1 2.371(7) 2_665 ?
Na2 OC2 2.41(3) 5_665 ?
Na2 OC1 2.44(3) 3_665 ?
Na2 OC1 2.50(3) 2_664 ?
Na2 C2 2.697(8) 1_665 ?
Na2 C1 2.725(13) 1_665 ?
Na2 O4 2.940(7) 5_666 ?
Na2 O3 2.995(8) 3_666 ?
Na2 Si 3.181(5) 3_665 ?
Na2 Al 3.183(5) 5_665 ?
Na2 Si 3.244(5) 2_665 ?
Na2 Al 3.304(5) 2_665 ?
Na2 Al 3.583(5) 2_664 ?
Na2 Na2 3.634(3) 6_655 ?
Na2 Ca2 3.634(3) 6_655 ?
C1 C2 1.05(6) . ?
C1 OC1 1.300(5) 5 ?
C1 OC1 1.300(5) . ?
C1 OC1 1.300(5) 3 ?
C1 C2 1.43(6) 2 ?
C1 OC2 1.75(4) 3 ?
C1 OC2 1.75(4) 5 ?
C1 OC2 1.75(4) . ?
C1 OC2 1.84(4) 4 ?
C1 OC2 1.84(4) 6 ?
C1 OC2 1.84(4) 2 ?
C1 Ca2 2.725(13) 5_565 ?
C1 Na2 2.725(13) 5_565 ?
C1 Na2 2.725(13) 3_655 ?
C1 Ca2 2.725(13) 3_655 ?
C1 Na2 2.725(13) 1_445 ?
C1 Ca2 2.725(13) 1_445 ?
OC1 OC2 0.98(2) . ?
OC1 C2 1.54(3) . ?
OC1 Ca2 2.23(3) 3_655 ?
OC1 Na2 2.23(3) 3_655 ?
OC1 Ca2 2.44(3) 5_565 ?
OC1 Na2 2.44(3) 5_565 ?
OC1 Ca2 2.50(3) 2_665 ?
OC1 Na2 2.50(3) 2_665 ?
C2 OC2 1.304(5) 3 ?
C2 OC2 1.304(5) . ?
C2 OC2 1.304(5) 5 ?
C2 C1 1.43(6) 2_554 ?
C2 OC1 1.54(3) 5 ?
C2 OC1 1.54(3) 3 ?
C2 Ca2 2.697(7) 3_655 ?
C2 Na2 2.697(7) 3_655 ?
C2 Na2 2.697(7) 5_565 ?
C2 Ca2 2.697(7) 5_565 ?
C2 Na2 2.697(7) 1_445 ?
C2 Ca2 2.697(7) 1_445 ?
OC2 C1 1.84(4) 2_554 ?
OC2 Ca2 2.34(3) 5_565 ?
OC2 Na2 2.34(3) 5_565 ?
OC2 Na2 2.344(15) 2_664 ?
OC2 Ca2 2.344(15) 2_664 ?
OC2 Ca2 2.41(3) 3_655 ?
OC2 Na2 2.41(3) 3_655 ?
OW OW 0.95(3) 3_665 ?
OW OW 0.95(3) 5_565 ?
OW Na1 2.250(13) 2_665 ?
OW Na1 2.826(13) 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 106.7(4) . . ?
O2 Si O4 112.0(3) . 6 ?
O1 Si O4 108.8(3) . 6 ?
O2 Si O3 112.7(4) . 1_556 ?
O1 Si O3 109.6(4) . 1_556 ?
O4 Si O3 107.0(4) 6 1_556 ?
O2 Si Ca2 151.0(3) . 5_565 ?
O1 Si Ca2 99.4(3) . 5_565 ?
O4 Si Ca2 45.7(3) 6 5_565 ?
O3 Si Ca2 68.5(3) 1_556 5_565 ?
O2 Si Na2 151.0(3) . 5_565 ?
O1 Si Na2 99.4(3) . 5_565 ?
O4 Si Na2 45.7(3) 6 5_565 ?
O3 Si Na2 68.5(3) 1_556 5_565 ?
Ca2 Si Na2 0.00(14) 5_565 5_565 ?
O2 Si Na1 43.3(2) . 2_665 ?
O1 Si Na1 64.3(3) . 2_665 ?
O4 Si Na1 133.4(3) 6 2_665 ?
O3 Si Na1 118.9(3) 1_556 2_665 ?
Ca2 Si Na1 163.26(13) 5_565 2_665 ?
Na2 Si Na1 163.26(13) 5_565 2_665 ?
O2 Si Na2 123.5(3) . 2_664 ?
O1 Si Na2 44.2(2) . 2_664 ?
O4 Si Na2 64.6(2) 6 2_664 ?
O3 Si Na2 122.2(3) 1_556 2_664 ?
Ca2 Si Na2 68.88(12) 5_565 2_664 ?
Na2 Si Na2 68.88(12) 5_565 2_664 ?
Na1 Si Na2 95.32(13) 2_665 2_664 ?
O2 Si Ca2 123.5(3) . 2_664 ?
O1 Si Ca2 44.2(2) . 2_664 ?
O4 Si Ca2 64.6(2) 6 2_664 ?
O3 Si Ca2 122.2(3) 1_556 2_664 ?
Ca2 Si Ca2 68.88(12) 5_565 2_664 ?
Na2 Si Ca2 68.88(12) 5_565 2_664 ?
Na1 Si Ca2 95.32(13) 2_665 2_664 ?
Na2 Si Ca2 0.00(10) 2_664 2_664 ?
O2 Si Ca2 132.4(3) . 2_665 ?
O1 Si Ca2 78.1(3) . 2_665 ?
O4 Si Ca2 110.7(3) 6 2_665 ?
O3 Si Ca2 32.7(3) 1_556 2_665 ?
Ca2 Si Ca2 65.05(11) 5_565 2_665 ?
Na2 Si Ca2 65.05(11) 5_565 2_665 ?
Na1 Si Ca2 112.23(14) 2_665 2_665 ?
Na2 Si Ca2 93.48(12) 2_664 2_665 ?
Ca2 Si Ca2 93.48(12) 2_664 2_665 ?
O4 Al O1 109.1(4) 1_556 . ?
O4 Al O2 115.5(4) 1_556 3_665 ?
O1 Al O2 105.2(3) . 3_665 ?
O4 Al O3 105.4(4) 1_556 4 ?
O1 Al O3 107.8(3) . 4 ?
O2 Al O3 113.6(3) 3_665 4 ?
O4 Al Ca2 66.1(2) 1_556 3_655 ?
O1 Al Ca2 97.5(3) . 3_655 ?
O2 Al Ca2 154.4(2) 3_665 3_655 ?
O3 Al Ca2 46.6(2) 4 3_655 ?
O4 Al Na2 66.1(2) 1_556 3_655 ?
O1 Al Na2 97.5(3) . 3_655 ?
O2 Al Na2 154.4(2) 3_665 3_655 ?
O3 Al Na2 46.6(2) 4 3_655 ?
Ca2 Al Na2 0.0 3_655 3_655 ?
O4 Al Na1 121.5(3) 1_556 2_665 ?
O1 Al Na1 62.8(3) . 2_665 ?
O2 Al Na1 43.2(2) 3_665 2_665 ?
O3 Al Na1 132.9(3) 4 2_665 ?
Ca2 Al Na1 160.04(13) 3_655 2_665 ?
Na2 Al Na1 160.04(13) 3_655 2_665 ?
O4 Al Ca2 120.0(3) 1_556 2_664 ?
O1 Al Ca2 43.3(2) . 2_664 ?
O2 Al Ca2 122.6(3) 3_665 2_664 ?
O3 Al Ca2 64.4(3) 4 2_664 ?
Ca2 Al Ca2 68.11(12) 3_655 2_664 ?
Na2 Al Ca2 68.11(12) 3_655 2_664 ?
Na1 Al Ca2 93.40(12) 2_665 2_664 ?
O4 Al Na2 120.0(3) 1_556 2_664 ?
O1 Al Na2 43.3(2) . 2_664 ?
O2 Al Na2 122.6(3) 3_665 2_664 ?
O3 Al Na2 64.4(3) 4 2_664 ?
Ca2 Al Na2 68.11(12) 3_655 2_664 ?
Na2 Al Na2 68.11(12) 3_655 2_664 ?
Na1 Al Na2 93.40(12) 2_665 2_664 ?
Ca2 Al Na2 0.0(2) 2_664 2_664 ?
O4 Al Na2 33.4(2) 1_556 2_665 ?
O1 Al Na2 76.3(2) . 2_665 ?
O2 Al Na2 131.9(3) 3_665 2_665 ?
O3 Al Na2 111.2(3) 4 2_665 ?
Ca2 Al Na2 64.65(11) 3_655 2_665 ?
Na2 Al Na2 64.65(11) 3_655 2_665 ?
Na1 Al Na2 110.45(15) 2_665 2_665 ?
Ca2 Al Na2 91.90(12) 2_664 2_665 ?
Na2 Al Na2 91.90(12) 2_664 2_665 ?
O4 Al Ca2 33.4(2) 1_556 2_665 ?
O1 Al Ca2 76.3(2) . 2_665 ?
O2 Al Ca2 131.9(3) 3_665 2_665 ?
O3 Al Ca2 111.2(3) 4 2_665 ?
Ca2 Al Ca2 64.65(11) 3_655 2_665 ?
Na2 Al Ca2 64.65(11) 3_655 2_665 ?
Na1 Al Ca2 110.45(15) 2_665 2_665 ?
Ca2 Al Ca2 91.90(12) 2_664 2_665 ?
Na2 Al Ca2 91.90(12) 2_664 2_665 ?
Na2 Al Ca2 0.0(2) 2_665 2_665 ?
Si O1 Al 141.3(3) . . ?
Si O1 Ca2 107.6(3) . 2_664 ?
Al O1 Ca2 107.0(3) . 2_664 ?
Si O1 Na2 107.6(3) . 2_664 ?
Al O1 Na2 107.0(3) . 2_664 ?
Ca2 O1 Na2 0.00(16) 2_664 2_664 ?
Si O1 Na1 85.6(3) . 2_665 ?
Al O1 Na1 85.6(3) . 2_665 ?
Ca2 O1 Na1 129.4(3) 2_664 2_665 ?
Na2 O1 Na1 129.4(3) 2_664 2_665 ?
Si O2 Al 144.7(4) . 5_565 ?
Si O2 Na1 108.3(3) . 2_665 ?
Al O2 Na1 106.2(3) 5_565 2_665 ?
Si O3 Al 128.9(5) 1_554 6_554 ?
Si O3 Ca2 125.5(4) 1_554 2_664 ?
Al O3 Ca2 101.3(3) 6_554 2_664 ?
Si O3 Na2 125.5(4) 1_554 2_664 ?
Al O3 Na2 101.3(3) 6_554 2_664 ?
Ca2 O3 Na2 0.00(16) 2_664 2_664 ?
Si O3 Ca2 81.2(3) 1_554 5_564 ?
Al O3 Ca2 84.2(3) 6_554 5_564 ?
Ca2 O3 Ca2 84.6(2) 2_664 5_564 ?
Na2 O3 Ca2 84.6(2) 2_664 5_564 ?
Si O3 Na2 81.2(3) 1_554 5_564 ?
Al O3 Na2 84.2(3) 6_554 5_564 ?
Ca2 O3 Na2 84.6(2) 2_664 5_564 ?
Na2 O3 Na2 84.6(2) 2_664 5_564 ?
Ca2 O3 Na2 0.0(2) 5_564 5_564 ?
Si O4 Al 128.8(5) 4_554 1_554 ?
Si O4 Ca2 105.0(4) 4_554 2_664 ?
Al O4 Ca2 123.2(4) 1_554 2_664 ?
Si O4 Na2 105.0(4) 4_554 2_664 ?
Al O4 Na2 123.2(4) 1_554 2_664 ?
Ca2 O4 Na2 0.0(3) 2_664 2_664 ?
Si O4 Ca2 85.6(3) 4_554 3_654 ?
Al O4 Ca2 81.9(3) 1_554 3_654 ?
Ca2 O4 Ca2 85.9(2) 2_664 3_654 ?
Na2 O4 Ca2 85.9(2) 2_664 3_654 ?
Si O4 Na2 85.6(3) 4_554 3_654 ?
Al O4 Na2 81.9(3) 1_554 3_654 ?
Ca2 O4 Na2 85.9(2) 2_664 3_654 ?
Na2 O4 Na2 85.9(2) 2_664 3_654 ?
Ca2 O4 Na2 0.00(16) 3_654 3_654 ?
OW Na1 OW 24.3(8) 6_654 4_554 ?
OW Na1 OW 24.3(8) 6_654 2_664 ?
OW Na1 OW 24.3(8) 4_554 2_664 ?
OW Na1 O2 95.5(9) 6_654 2_664 ?
OW Na1 O2 116.0(5) 4_554 2_664 ?
OW Na1 O2 93.9(9) 2_664 2_664 ?
OW Na1 O2 93.9(9) 6_654 6_654 ?
OW Na1 O2 95.5(9) 4_554 6_654 ?
OW Na1 O2 116.0(5) 2_664 6_654 ?
O2 Na1 O2 115.84(13) 2_664 6_654 ?
OW Na1 O2 116.0(5) 6_654 4_554 ?
OW Na1 O2 93.9(9) 4_554 4_554 ?
OW Na1 O2 95.5(9) 2_664 4_554 ?
O2 Na1 O2 115.84(13) 2_664 4_554 ?
O2 Na1 O2 115.84(13) 6_654 4_554 ?
OW Na1 OW 154.7(8) 6_654 6_655 ?
OW Na1 OW 167.2(4) 4_554 6_655 ?
OW Na1 OW 167.2(4) 2_664 6_655 ?
O2 Na1 OW 73.3(8) 2_664 6_655 ?
O2 Na1 OW 72.0(7) 6_654 6_655 ?
O2 Na1 OW 89.2(4) 4_554 6_655 ?
OW Na1 OW 167.2(4) 6_654 2_665 ?
OW Na1 OW 167.2(4) 4_554 2_665 ?
OW Na1 OW 154.7(8) 2_664 2_665 ?
O2 Na1 OW 72.0(7) 2_664 2_665 ?
O2 Na1 OW 89.2(4) 6_654 2_665 ?
O2 Na1 OW 73.3(8) 4_554 2_665 ?
OW Na1 OW 19.3(6) 6_655 2_665 ?
OW Na1 OW 167.2(4) 6_654 4 ?
OW Na1 OW 154.7(8) 4_554 4 ?
OW Na1 OW 167.2(4) 2_664 4 ?
O2 Na1 OW 89.2(4) 2_664 4 ?
O2 Na1 OW 73.3(8) 6_654 4 ?
O2 Na1 OW 72.0(7) 4_554 4 ?
OW Na1 OW 19.3(6) 6_655 4 ?
OW Na1 OW 19.3(6) 2_665 4 ?
OW Na1 O1 79.0(5) 6_654 6_654 ?
OW Na1 O1 100.4(9) 4_554 6_654 ?
OW Na1 O1 99.6(9) 2_664 6_654 ?
O2 Na1 O1 61.9(2) 2_664 6_654 ?
O2 Na1 O1 58.2(2) 6_654 6_654 ?
O2 Na1 O1 164.8(3) 4_554 6_654 ?
OW Na1 O1 75.7(4) 6_655 6_654 ?
OW Na1 O1 92.2(7) 2_665 6_654 ?
OW Na1 O1 92.8(7) 4 6_654 ?
OW Na1 O1 100.4(9) 6_654 2_664 ?
OW Na1 O1 99.6(9) 4_554 2_664 ?
OW Na1 O1 79.0(5) 2_664 2_664 ?
O2 Na1 O1 58.2(2) 2_664 2_664 ?
O2 Na1 O1 164.8(3) 6_654 2_664 ?
O2 Na1 O1 61.9(2) 4_554 2_664 ?
OW Na1 O1 92.8(7) 6_655 2_664 ?
OW Na1 O1 75.7(4) 2_665 2_664 ?
OW Na1 O1 92.2(7) 4 2_664 ?
O1 Na1 O1 119.71(3) 6_654 2_664 ?
OW Na1 O1 99.6(9) 6_654 4_554 ?
OW Na1 O1 79.0(5) 4_554 4_554 ?
OW Na1 O1 100.4(9) 2_664 4_554 ?
O2 Na1 O1 164.8(3) 2_664 4_554 ?
O2 Na1 O1 61.9(2) 6_654 4_554 ?
O2 Na1 O1 58.2(2) 4_554 4_554 ?
OW Na1 O1 92.2(7) 6_655 4_554 ?
OW Na1 O1 92.8(7) 2_665 4_554 ?
OW Na1 O1 75.7(4) 4 4_554 ?
O1 Na1 O1 119.71(3) 6_654 4_554 ?
O1 Na1 O1 119.71(3) 2_664 4_554 ?
OW Na1 Si 89.6(6) 6_654 6_654 ?
OW Na1 Si 102.5(10) 4_554 6_654 ?
OW Na1 Si 113.8(7) 2_664 6_654 ?
O2 Na1 Si 88.37(18) 2_664 6_654 ?
O2 Na1 Si 28.44(16) 6_654 6_654 ?
O2 Na1 Si 141.0(2) 4_554 6_654 ?
OW Na1 Si 68.0(5) 6_655 6_654 ?
OW Na1 Si 87.3(5) 2_665 6_654 ?
OW Na1 Si 78.6(8) 4 6_654 ?
O1 Na1 Si 30.09(15) 6_654 6_654 ?
O1 Na1 Si 145.61(19) 2_664 6_654 ?
O1 Na1 Si 90.33(15) 4_554 6_654 ?
OW Na1 Si 102.5(10) 6_654 2_664 ?
OW Na1 Si 113.8(7) 4_554 2_664 ?
OW Na1 Si 89.6(6) 2_664 2_664 ?
O2 Na1 Si 28.44(16) 2_664 2_664 ?
O2 Na1 Si 141.0(2) 6_654 2_664 ?
O2 Na1 Si 88.37(18) 4_554 2_664 ?
OW Na1 Si 78.6(8) 6_655 2_664 ?
OW Na1 Si 68.0(5) 2_665 2_664 ?
OW Na1 Si 87.3(5) 4 2_664 ?
O1 Na1 Si 90.33(15) 6_654 2_664 ?
O1 Na1 Si 30.09(15) 2_664 2_664 ?
O1 Na1 Si 145.61(19) 4_554 2_664 ?
Si Na1 Si 115.69(9) 6_654 2_664 ?
OW Na1 Si 113.8(7) 6_654 4_554 ?
OW Na1 Si 89.6(6) 4_554 4_554 ?
OW Na1 Si 102.5(10) 2_664 4_554 ?
O2 Na1 Si 141.0(2) 2_664 4_554 ?
O2 Na1 Si 88.37(18) 6_654 4_554 ?
O2 Na1 Si 28.44(16) 4_554 4_554 ?
OW Na1 Si 87.3(5) 6_655 4_554 ?
OW Na1 Si 78.6(8) 2_665 4_554 ?
OW Na1 Si 68.0(5) 4 4_554 ?
O1 Na1 Si 145.61(19) 6_654 4_554 ?
O1 Na1 Si 90.33(15) 2_664 4_554 ?
O1 Na1 Si 30.09(15) 4_554 4_554 ?
Si Na1 Si 115.69(9) 6_654 4_554 ?
Si Na1 Si 115.69(9) 2_664 4_554 ?
OW Na1 Al 90.4(7) 6_654 6_654 ?
OW Na1 Al 114.7(7) 4_554 6_654 ?
OW Na1 Al 101.3(10) 2_664 6_654 ?
O2 Na1 Al 30.58(16) 2_664 6_654 ?
O2 Na1 Al 86.23(17) 6_654 6_654 ?
O2 Na1 Al 142.6(2) 4_554 6_654 ?
OW Na1 Al 68.4(6) 6_655 6_654 ?
OW Na1 Al 77.4(8) 2_665 6_654 ?
OW Na1 Al 87.6(5) 4 6_654 ?
O1 Na1 Al 31.67(15) 6_654 6_654 ?
O1 Na1 Al 88.73(15) 2_664 6_654 ?
O1 Na1 Al 146.99(19) 4_554 6_654 ?
Si Na1 Al 58.13(9) 6_654 6_654 ?
Si Na1 Al 58.88(8) 2_664 6_654 ?
Si Na1 Al 155.5(2) 4_554 6_654 ?
OW Na1 Al 101.3(10) 6_654 4_554 ?
OW Na1 Al 90.4(7) 4_554 4_554 ?
OW Na1 Al 114.7(7) 2_664 4_554 ?
O2 Na1 Al 142.6(2) 2_664 4_554 ?
O2 Na1 Al 30.58(16) 6_654 4_554 ?
O2 Na1 Al 86.23(17) 4_554 4_554 ?
OW Na1 Al 77.4(8) 6_655 4_554 ?
OW Na1 Al 87.6(5) 2_665 4_554 ?
OW Na1 Al 68.4(6) 4 4_554 ?
O1 Na1 Al 88.73(15) 6_654 4_554 ?
O1 Na1 Al 146.99(19) 2_664 4_554 ?
O1 Na1 Al 31.67(14) 4_554 4_554 ?
Si Na1 Al 58.88(8) 6_654 4_554 ?
Si Na1 Al 155.5(2) 2_664 4_554 ?
Si Na1 Al 58.13(9) 4_554 4_554 ?
Al Na1 Al 115.58(9) 6_654 4_554 ?
OW Na1 Al 114.7(6) 6_654 2_664 ?
OW Na1 Al 101.3(10) 4_554 2_664 ?
OW Na1 Al 90.4(7) 2_664 2_664 ?
O2 Na1 Al 86.23(17) 2_664 2_664 ?
O2 Na1 Al 142.6(2) 6_654 2_664 ?
O2 Na1 Al 30.58(16) 4_554 2_664 ?
OW Na1 Al 87.6(5) 6_655 2_664 ?
OW Na1 Al 68.4(6) 2_665 2_664 ?
OW Na1 Al 77.4(8) 4 2_664 ?
O1 Na1 Al 146.99(19) 6_654 2_664 ?
O1 Na1 Al 31.67(15) 2_664 2_664 ?
O1 Na1 Al 88.73(15) 4_554 2_664 ?
Si Na1 Al 155.5(2) 6_654 2_664 ?
Si Na1 Al 58.13(9) 2_664 2_664 ?
Si Na1 Al 58.88(8) 4_554 2_664 ?
Al Na1 Al 115.58(9) 6_654 2_664 ?
Al Na1 Al 115.58(9) 4_554 2_664 ?
OC1 Na2 OC2 62.4(4) 5_665 3_665 ?
OC1 Na2 OC2 49.2(7) 5_665 2_665 ?
OC2 Na2 OC2 73.4(5) 3_665 2_665 ?
OC1 Na2 O4 149.7(6) 5_665 2_665 ?
OC2 Na2 O4 88.3(3) 3_665 2_665 ?
OC2 Na2 O4 132.5(6) 2_665 2_665 ?
OC1 Na2 O3 102.9(4) 5_665 2_665 ?
OC2 Na2 O3 131.5(5) 3_665 2_665 ?
OC2 Na2 O3 134.1(6) 2_665 2_665 ?
O4 Na2 O3 90.7(2) 2_665 2_665 ?
OC1 Na2 O1 116.7(7) 5_665 2_665 ?
OC2 Na2 O1 138.9(5) 3_665 2_665 ?
OC2 Na2 O1 78.0(4) 2_665 2_665 ?
O4 Na2 O1 89.9(3) 2_665 2_665 ?
O3 Na2 O1 89.5(2) 2_665 2_665 ?
OC1 Na2 OC2 24.0(5) 5_665 5_665 ?
OC2 Na2 OC2 56.6(4) 3_665 5_665 ?
OC2 Na2 OC2 72.1(5) 2_665 5_665 ?
O4 Na2 OC2 131.9(5) 2_665 5_665 ?
O3 Na2 OC2 90.8(3) 2_665 5_665 ?
O1 Na2 OC2 138.2(5) 2_665 5_665 ?
OC1 Na2 OC1 56.7(5) 5_665 3_665 ?
OC2 Na2 OC1 23.5(5) 3_665 3_665 ?
OC2 Na2 OC1 51.1(7) 2_665 3_665 ?
O4 Na2 OC1 99.3(4) 2_665 3_665 ?
O3 Na2 OC1 150.7(6) 2_665 3_665 ?
O1 Na2 OC1 117.8(7) 2_665 3_665 ?
OC2 Na2 OC1 62.1(4) 5_665 3_665 ?
OC1 Na2 OC1 72.1(7) 5_665 2_664 ?
OC2 Na2 OC1 46.4(7) 3_665 2_664 ?
OC2 Na2 OC1 111.0(4) 2_665 2_664 ?
O4 Na2 OC1 82.4(6) 2_665 2_664 ?
O3 Na2 OC1 85.5(6) 2_665 2_664 ?
O1 Na2 OC1 170.8(4) 2_665 2_664 ?
OC2 Na2 OC1 49.8(6) 5_665 2_664 ?
OC1 Na2 OC1 68.8(7) 3_665 2_664 ?
OC1 Na2 C2 34.8(8) 5_665 1_665 ?
OC2 Na2 C2 28.90(16) 3_665 1_665 ?
OC2 Na2 C2 64.1(11) 2_665 1_665 ?
O4 Na2 C2 114.9(6) 2_665 1_665 ?
O3 Na2 C2 116.7(6) 2_665 1_665 ?
O1 Na2 C2 142.1(10) 2_665 1_665 ?
OC2 Na2 C2 28.89(15) 5_665 1_665 ?
OC1 Na2 C2 34.4(7) 3_665 1_665 ?
OC1 Na2 C2 46.9(9) 2_664 1_665 ?
OC1 Na2 C1 28.2(2) 5_665 1_665 ?
OC2 Na2 C1 39.4(8) 3_665 1_665 ?
OC2 Na2 C1 41.8(12) 2_665 1_665 ?
O4 Na2 C1 126.3(6) 2_665 1_665 ?
O3 Na2 C1 129.1(6) 2_665 1_665 ?
O1 Na2 C1 119.8(12) 2_665 1_665 ?
OC2 Na2 C1 39.2(8) 5_665 1_665 ?
OC1 Na2 C1 28.48(17) 3_665 1_665 ?
OC1 Na2 C1 69.1(11) 2_664 1_665 ?
C2 Na2 C1 22.3(13) 1_665 1_665 ?
OC1 Na2 O4 75.0(5) 5_665 5_666 ?
OC2 Na2 O4 137.1(3) 3_665 5_666 ?
OC2 Na2 O4 75.4(6) 2_665 5_666 ?
O4 Na2 O4 134.7(2) 2_665 5_666 ?
O3 Na2 O4 60.9(3) 2_665 5_666 ?
O1 Na2 O4 58.0(2) 2_665 5_666 ?
OC2 Na2 O4 86.2(4) 5_665 5_666 ?
OC1 Na2 O4 123.0(5) 3_665 5_666 ?
OC1 Na2 O4 125.1(8) 2_664 5_666 ?
C2 Na2 O4 109.5(4) 1_665 5_666 ?
C1 Na2 O4 98.5(7) 1_665 5_666 ?
OC1 Na2 O3 122.3(5) 5_665 3_666 ?
OC2 Na2 O3 84.3(4) 3_665 3_666 ?
OC2 Na2 O3 77.8(7) 2_665 3_666 ?
O4 Na2 O3 56.7(3) 2_665 3_666 ?
O3 Na2 O3 133.2(2) 2_665 3_666 ?
O1 Na2 O3 61.00(19) 2_665 3_666 ?
OC2 Na2 O3 135.7(3) 5_665 3_666 ?
OC1 Na2 O3 73.8(4) 3_665 3_666 ?
OC1 Na2 O3 117.7(8) 2_664 3_666 ?
C2 Na2 O3 108.0(4) 1_665 3_666 ?
C1 Na2 O3 97.7(6) 1_665 3_666 ?
O4 Na2 O3 116.85(17) 5_666 3_666 ?
OC1 Na2 Si 134.5(3) 5_665 3_665 ?
OC2 Na2 Si 76.16(18) 3_665 3_665 ?
OC2 Na2 Si 103.2(6) 2_665 3_665 ?
O4 Na2 Si 29.37(18) 2_665 3_665 ?
O3 Na2 Si 118.9(2) 2_665 3_665 ?
O1 Na2 Si 82.5(2) 2_665 3_665 ?
OC2 Na2 Si 132.1(3) 5_665 3_665 ?
OC1 Na2 Si 77.9(3) 3_665 3_665 ?
OC1 Na2 Si 93.2(7) 2_664 3_665 ?
C2 Na2 Si 104.95(16) 1_665 3_665 ?
C1 Na2 Si 106.31(13) 1_665 3_665 ?
O4 Na2 Si 140.12(18) 5_666 3_665 ?
O3 Na2 Si 30.24(16) 3_666 3_665 ?
OC1 Na2 Al 79.4(3) 5_665 5_665 ?
OC2 Na2 Al 133.4(3) 3_665 5_665 ?
OC2 Na2 Al 101.9(6) 2_665 5_665 ?
O4 Na2 Al 121.4(2) 2_665 5_665 ?
O3 Na2 Al 32.2(2) 2_665 5_665 ?
O1 Na2 Al 80.8(2) 2_665 5_665 ?
OC2 Na2 Al 77.59(18) 5_665 5_665 ?
OC1 Na2 Al 136.0(3) 3_665 5_665 ?
OC1 Na2 Al 98.8(7) 2_664 5_665 ?
C2 Na2 Al 106.40(16) 1_665 5_665 ?
C1 Na2 Al 107.63(13) 1_665 5_665 ?
O4 Na2 Al 32.00(17) 5_666 5_665 ?
O3 Na2 Al 141.23(19) 3_666 5_665 ?
Si Na2 Al 146.06(16) 3_665 5_665 ?
OC1 Na2 Si 96.7(6) 5_665 2_665 ?
OC2 Na2 Si 148.1(5) 3_665 2_665 ?
OC2 Na2 Si 74.8(4) 2_665 2_665 ?
O4 Na2 Si 113.1(2) 2_665 2_665 ?
O3 Na2 Si 74.02(19) 2_665 2_665 ?
O1 Na2 Si 28.25(19) 2_665 2_665 ?
OC2 Na2 Si 113.5(4) 5_665 2_665 ?
OC1 Na2 Si 125.2(6) 3_665 2_665 ?
OC1 Na2 Si 154.0(7) 2_664 2_665 ?
C2 Na2 Si 130.4(7) 1_665 2_665 ?
C1 Na2 Si 111.9(10) 1_665 2_665 ?
O4 Na2 Si 29.76(15) 5_666 2_665 ?
O3 Na2 Si 88.17(17) 3_666 2_665 ?
Si Na2 Si 110.58(13) 3_665 2_665 ?
Al Na2 Si 55.52(12) 5_665 2_665 ?
OC1 Na2 Al 124.6(7) 5_665 2_665 ?
OC2 Na2 Al 113.1(4) 3_665 2_665 ?
OC2 Na2 Al 75.9(5) 2_665 2_665 ?
O4 Na2 Al 71.9(2) 2_665 2_665 ?
O3 Na2 Al 112.5(2) 2_665 2_665 ?
O1 Na2 Al 29.63(19) 2_665 2_665 ?
OC2 Na2 Al 148.0(4) 5_665 2_665 ?
OC1 Na2 Al 96.8(6) 3_665 2_665 ?
OC1 Na2 Al 148.3(7) 2_664 2_665 ?
C2 Na2 Al 130.1(7) 1_665 2_665 ?
C1 Na2 Al 111.8(10) 1_665 2_665 ?
O4 Na2 Al 86.54(16) 5_666 2_665 ?
O3 Na2 Al 31.37(15) 3_666 2_665 ?
Si Na2 Al 55.52(12) 3_665 2_665 ?
Al Na2 Al 110.24(13) 5_665 2_665 ?
Si Na2 Al 57.14(9) 2_665 2_665 ?
OC1 Na2 Al 140.4(7) 5_665 2_664 ?
OC2 Na2 Al 91.4(4) 3_665 2_664 ?
OC2 Na2 Al 154.2(6) 2_665 2_664 ?
O4 Na2 Al 23.45(18) 2_665 2_664 ?
O3 Na2 Al 71.4(2) 2_665 2_664 ?
O1 Na2 Al 102.6(2) 2_665 2_664 ?
OC2 Na2 Al 117.1(5) 5_665 2_664 ?
OC1 Na2 Al 109.6(5) 3_665 2_664 ?
OC1 Na2 Al 68.5(4) 2_664 2_664 ?
C2 Na2 Al 111.3(8) 1_665 2_664 ?
C1 Na2 Al 130.2(10) 1_665 2_664 ?
O4 Na2 Al 127.16(18) 5_666 2_664 ?
O3 Na2 Al 80.10(17) 3_666 2_664 ?
Si Na2 Al 52.13(10) 3_665 2_664 ?
Al Na2 Al 103.56(11) 5_665 2_664 ?
Si Na2 Al 117.73(13) 2_665 2_664 ?
Al Na2 Al 91.90(12) 2_665 2_664 ?
OC1 Na2 Na2 42.5(6) 5_665 6_655 ?
OC2 Na2 Na2 99.0(3) 3_665 6_655 ?
OC2 Na2 Na2 39.0(6) 2_665 6_655 ?
O4 Na2 Na2 163.74(19) 2_665 6_655 ?
O3 Na2 Na2 95.2(2) 2_665 6_655 ?
O1 Na2 Na2 75.1(2) 2_665 6_655 ?
OC2 Na2 Na2 63.3(4) 5_665 6_655 ?
OC1 Na2 Na2 82.8(4) 3_665 6_655 ?
OC1 Na2 Na2 113.1(5) 2_664 6_655 ?
C2 Na2 Na2 75.7(7) 1_665 6_655 ?
C1 Na2 Na2 59.6(8) 1_665 6_655 ?
O4 Na2 Na2 40.27(14) 5_666 6_655 ?
O3 Na2 Na2 109.31(15) 3_666 6_655 ?
Si Na2 Na2 138.88(9) 3_665 6_655 ?
Al Na2 Na2 63.01(12) 5_665 6_655 ?
Si Na2 Na2 54.74(10) 2_665 6_655 ?
Al Na2 Na2 91.87(10) 2_665 6_655 ?
Al Na2 Na2 166.52(10) 2_664 6_655 ?
OC1 Na2 Ca2 42.5(6) 5_665 6_655 ?
OC2 Na2 Ca2 99.0(3) 3_665 6_655 ?
OC2 Na2 Ca2 39.0(6) 2_665 6_655 ?
O4 Na2 Ca2 163.74(19) 2_665 6_655 ?
O3 Na2 Ca2 95.2(2) 2_665 6_655 ?
O1 Na2 Ca2 75.1(2) 2_665 6_655 ?
OC2 Na2 Ca2 63.3(4) 5_665 6_655 ?
OC1 Na2 Ca2 82.8(4) 3_665 6_655 ?
OC1 Na2 Ca2 113.1(5) 2_664 6_655 ?
C2 Na2 Ca2 75.7(7) 1_665 6_655 ?
C1 Na2 Ca2 59.6(8) 1_665 6_655 ?
O4 Na2 Ca2 40.27(14) 5_666 6_655 ?
O3 Na2 Ca2 109.31(15) 3_666 6_655 ?
Si Na2 Ca2 138.88(9) 3_665 6_655 ?
Al Na2 Ca2 63.01(12) 5_665 6_655 ?
Si Na2 Ca2 54.74(10) 2_665 6_655 ?
Al Na2 Ca2 91.87(10) 2_665 6_655 ?
Al Na2 Ca2 166.52(10) 2_664 6_655 ?
Na2 Na2 Ca2 0.00(6) 6_655 6_655 ?
C2 C1 OC1 81(3) . 5 ?
C2 C1 OC1 81(3) . . ?
OC1 C1 OC1 117.7(15) 5 . ?
C2 C1 OC1 81(3) . 3 ?
OC1 C1 OC1 117.7(15) 5 3 ?
OC1 C1 OC1 117.7(15) . 3 ?
C2 C1 C2 180.00(3) . 2 ?
OC1 C1 C2 99(3) 5 2 ?
OC1 C1 C2 99(3) . 2 ?
OC1 C1 C2 99(3) 3 2 ?
C2 C1 OC2 48.0(14) . 3 ?
OC1 C1 OC2 101(3) 5 3 ?
OC1 C1 OC2 109(3) . 3 ?
OC1 C1 OC2 33.6(16) 3 3 ?
C2 C1 OC2 132.0(15) 2 3 ?
C2 C1 OC2 48.0(15) . 5 ?
OC1 C1 OC2 33.6(16) 5 5 ?
OC1 C1 OC2 101(3) . 5 ?
OC1 C1 OC2 109(3) 3 5 ?
C2 C1 OC2 132.0(15) 2 5 ?
OC2 C1 OC2 80(2) 3 5 ?
C2 C1 OC2 48.0(15) . . ?
OC1 C1 OC2 109(3) 5 . ?
OC1 C1 OC2 33.6(16) . . ?
OC1 C1 OC2 101(3) 3 . ?
C2 C1 OC2 132.0(14) 2 . ?
OC2 C1 OC2 80(2) 3 . ?
OC2 C1 OC2 80(2) 5 . ?
C2 C1 OC2 135.3(13) . 4 ?
OC1 C1 OC2 80(2) 5 4 ?
OC1 C1 OC2 72(2) . 4 ?
OC1 C1 OC2 143(4) 3 4 ?
C2 C1 OC2 44.7(13) 2 4 ?
OC2 C1 OC2 177(3) 3 4 ?
OC2 C1 OC2 102.3(3) 5 4 ?
OC2 C1 OC2 102.3(3) . 4 ?
C2 C1 OC2 135.3(13) . 6 ?
OC1 C1 OC2 143(4) 5 6 ?
OC1 C1 OC2 80(2) . 6 ?
OC1 C1 OC2 72(2) 3 6 ?
C2 C1 OC2 44.7(13) 2 6 ?
OC2 C1 OC2 102.3(3) 3 6 ?
OC2 C1 OC2 177(3) 5 6 ?
OC2 C1 OC2 102.3(3) . 6 ?
OC2 C1 OC2 75(2) 4 6 ?
C2 C1 OC2 135.3(13) . 2 ?
OC1 C1 OC2 72(2) 5 2 ?
OC1 C1 OC2 143(4) . 2 ?
OC1 C1 OC2 80(2) 3 2 ?
C2 C1 OC2 44.7(13) 2 2 ?
OC2 C1 OC2 102.3(3) 3 2 ?
OC2 C1 OC2 102.3(3) 5 2 ?
OC2 C1 OC2 177(3) . 2 ?
OC2 C1 OC2 75(2) 4 2 ?
OC2 C1 OC2 75(2) 6 2 ?
C2 C1 Ca2 77.3(12) . 5_565 ?
OC1 C1 Ca2 158(4) 5 5_565 ?
OC1 C1 Ca2 63.5(15) . 5_565 ?
OC1 C1 Ca2 54.4(14) 3 5_565 ?
C2 C1 Ca2 102.7(12) 2 5_565 ?
OC2 C1 Ca2 60.6(11) 3 5_565 ?
OC2 C1 Ca2 125(3) 5 5_565 ?
OC2 C1 Ca2 58.2(10) . 5_565 ?
OC2 C1 Ca2 118.8(14) 4 5_565 ?
OC2 C1 Ca2 57.9(4) 6 5_565 ?
OC2 C1 Ca2 121.1(14) 2 5_565 ?
C2 C1 Na2 77.3(12) . 5_565 ?
OC1 C1 Na2 158(4) 5 5_565 ?
OC1 C1 Na2 63.5(15) . 5_565 ?
OC1 C1 Na2 54.4(14) 3 5_565 ?
C2 C1 Na2 102.7(12) 2 5_565 ?
OC2 C1 Na2 60.6(11) 3 5_565 ?
OC2 C1 Na2 125(3) 5 5_565 ?
OC2 C1 Na2 58.2(10) . 5_565 ?
OC2 C1 Na2 118.8(14) 4 5_565 ?
OC2 C1 Na2 57.9(4) 6 5_565 ?
OC2 C1 Na2 121.1(14) 2 5_565 ?
Ca2 C1 Na2 0.00(9) 5_565 5_565 ?
C2 C1 Na2 77.3(12) . 3_655 ?
OC1 C1 Na2 63.5(15) 5 3_655 ?
OC1 C1 Na2 54.4(14) . 3_655 ?
OC1 C1 Na2 158(4) 3 3_655 ?
C2 C1 Na2 102.7(12) 2 3_655 ?
OC2 C1 Na2 125(3) 3 3_655 ?
OC2 C1 Na2 58.2(10) 5 3_655 ?
OC2 C1 Na2 60.6(11) . 3_655 ?
OC2 C1 Na2 57.9(4) 4 3_655 ?
OC2 C1 Na2 121.1(14) 6 3_655 ?
OC2 C1 Na2 118.8(14) 2 3_655 ?
Ca2 C1 Na2 115.3(9) 5_565 3_655 ?
Na2 C1 Na2 115.3(9) 5_565 3_655 ?
C2 C1 Ca2 77.3(12) . 3_655 ?
OC1 C1 Ca2 63.5(15) 5 3_655 ?
OC1 C1 Ca2 54.4(14) . 3_655 ?
OC1 C1 Ca2 158(4) 3 3_655 ?
C2 C1 Ca2 102.7(12) 2 3_655 ?
OC2 C1 Ca2 125(3) 3 3_655 ?
OC2 C1 Ca2 58.2(10) 5 3_655 ?
OC2 C1 Ca2 60.6(11) . 3_655 ?
OC2 C1 Ca2 57.9(4) 4 3_655 ?
OC2 C1 Ca2 121.1(14) 6 3_655 ?
OC2 C1 Ca2 118.8(14) 2 3_655 ?
Ca2 C1 Ca2 115.3(9) 5_565 3_655 ?
Na2 C1 Ca2 115.3(9) 5_565 3_655 ?
Na2 C1 Ca2 0.00(14) 3_655 3_655 ?
C2 C1 Na2 77.3(12) . 1_445 ?
OC1 C1 Na2 54.4(14) 5 1_445 ?
OC1 C1 Na2 158(4) . 1_445 ?
OC1 C1 Na2 63.5(15) 3 1_445 ?
C2 C1 Na2 102.7(12) 2 1_445 ?
OC2 C1 Na2 58.2(10) 3 1_445 ?
OC2 C1 Na2 60.6(11) 5 1_445 ?
OC2 C1 Na2 125(3) . 1_445 ?
OC2 C1 Na2 121.1(14) 4 1_445 ?
OC2 C1 Na2 118.8(14) 6 1_445 ?
OC2 C1 Na2 57.9(4) 2 1_445 ?
Ca2 C1 Na2 115.3(9) 5_565 1_445 ?
Na2 C1 Na2 115.3(9) 5_565 1_445 ?
Na2 C1 Na2 115.3(9) 3_655 1_445 ?
Ca2 C1 Na2 115.3(9) 3_655 1_445 ?
C2 C1 Ca2 77.3(12) . 1_445 ?
OC1 C1 Ca2 54.4(14) 5 1_445 ?
OC1 C1 Ca2 158(4) . 1_445 ?
OC1 C1 Ca2 63.5(15) 3 1_445 ?
C2 C1 Ca2 102.7(12) 2 1_445 ?
OC2 C1 Ca2 58.2(10) 3 1_445 ?
OC2 C1 Ca2 60.6(11) 5 1_445 ?
OC2 C1 Ca2 125(3) . 1_445 ?
OC2 C1 Ca2 121.1(14) 4 1_445 ?
OC2 C1 Ca2 118.8(14) 6 1_445 ?
OC2 C1 Ca2 57.9(4) 2 1_445 ?
Ca2 C1 Ca2 115.3(9) 5_565 1_445 ?
Na2 C1 Ca2 115.3(9) 5_565 1_445 ?
Na2 C1 Ca2 115.3(9) 3_655 1_445 ?
Ca2 C1 Ca2 115.3(9) 3_655 1_445 ?
Na2 C1 Ca2 0.0(2) 1_445 1_445 ?
OC2 OC1 C1 99(3) . . ?
OC2 OC1 C2 57.3(16) . . ?
C1 OC1 C2 42(3) . . ?
OC2 OC1 Ca2 88(3) . 3_655 ?
C1 OC1 Ca2 97.4(16) . 3_655 ?
C2 OC1 Ca2 89.2(14) . 3_655 ?
OC2 OC1 Na2 88(3) . 3_655 ?
C1 OC1 Na2 97.4(16) . 3_655 ?
C2 OC1 Na2 89.2(14) . 3_655 ?
Ca2 OC1 Na2 0.0(2) 3_655 3_655 ?
OC2 OC1 Ca2 72(3) . 5_565 ?
C1 OC1 Ca2 88.0(15) . 5_565 ?
C2 OC1 Ca2 81.9(12) . 5_565 ?
Ca2 OC1 Ca2 160.2(13) 3_655 5_565 ?
Na2 OC1 Ca2 160.2(13) 3_655 5_565 ?
OC2 OC1 Na2 72(3) . 5_565 ?
C1 OC1 Na2 88.0(15) . 5_565 ?
C2 OC1 Na2 81.9(12) . 5_565 ?
Ca2 OC1 Na2 160.2(13) 3_655 5_565 ?
Na2 OC1 Na2 160.2(13) 3_655 5_565 ?
Ca2 OC1 Na2 0.00(3) 5_565 5_565 ?
OC2 OC1 Ca2 143.9(14) . 2_665 ?
C1 OC1 Ca2 114(3) . 2_665 ?
C2 OC1 Ca2 156.3(17) . 2_665 ?
Ca2 OC1 Ca2 100.2(10) 3_655 2_665 ?
Na2 OC1 Ca2 100.2(10) 3_655 2_665 ?
Ca2 OC1 Ca2 94.8(10) 5_565 2_665 ?
Na2 OC1 Ca2 94.8(10) 5_565 2_665 ?
OC2 OC1 Na2 143.9(14) . 2_665 ?
C1 OC1 Na2 114(3) . 2_665 ?
C2 OC1 Na2 156.3(17) . 2_665 ?
Ca2 OC1 Na2 100.2(10) 3_655 2_665 ?
Na2 OC1 Na2 100.2(10) 3_655 2_665 ?
Ca2 OC1 Na2 94.8(10) 5_565 2_665 ?
Na2 OC1 Na2 94.8(10) 5_565 2_665 ?
Ca2 OC1 Na2 0.00(19) 2_665 2_665 ?
C1 C2 OC2 95(2) . 3 ?
C1 C2 OC2 95(2) . . ?
OC2 C2 OC2 119.2(7) 3 . ?
C1 C2 OC2 95(2) . 5 ?
OC2 C2 OC2 119.2(7) 3 5 ?
OC2 C2 OC2 119.2(7) . 5 ?
C1 C2 C1 180.000(6) . 2_554 ?
OC2 C2 C1 85(2) 3 2_554 ?
OC2 C2 C1 85(2) . 2_554 ?
OC2 C2 C1 85(2) 5 2_554 ?
C1 C2 OC1 56.5(15) . . ?
OC2 C2 OC1 123(3) 3 . ?
OC2 C2 OC1 39.1(10) . . ?
OC2 C2 OC1 113(2) 5 . ?
C1 C2 OC1 123.5(15) 2_554 . ?
C1 C2 OC1 56.5(15) . 5 ?
OC2 C2 OC1 113(2) 3 5 ?
OC2 C2 OC1 123(3) . 5 ?
OC2 C2 OC1 39.1(10) 5 5 ?
C1 C2 OC1 123.5(15) 2_554 5 ?
OC1 C2 OC1 93(2) . 5 ?
C1 C2 OC1 56.5(15) . 3 ?
OC2 C2 OC1 39.1(10) 3 3 ?
OC2 C2 OC1 113(2) . 3 ?
OC2 C2 OC1 123(3) 5 3 ?
C1 C2 OC1 123.5(15) 2_554 3 ?
OC1 C2 OC1 93(2) . 3 ?
OC1 C2 OC1 93(2) 5 3 ?
C1 C2 Ca2 80.4(9) . 3_655 ?
OC2 C2 Ca2 175(3) 3 3_655 ?
OC2 C2 Ca2 63.2(12) . 3_655 ?
OC2 C2 Ca2 60.0(12) 5 3_655 ?
C1 C2 Ca2 99.6(9) 2_554 3_655 ?
OC1 C2 Ca2 55.9(12) . 3_655 ?
OC1 C2 Ca2 63.6(12) 5 3_655 ?
OC1 C2 Ca2 137(2) 3 3_655 ?
C1 C2 Na2 80.4(9) . 3_655 ?
OC2 C2 Na2 175(3) 3 3_655 ?
OC2 C2 Na2 63.2(12) . 3_655 ?
OC2 C2 Na2 60.0(12) 5 3_655 ?
C1 C2 Na2 99.6(9) 2_554 3_655 ?
OC1 C2 Na2 55.9(12) . 3_655 ?
OC1 C2 Na2 63.6(12) 5 3_655 ?
OC1 C2 Na2 137(2) 3 3_655 ?
Ca2 C2 Na2 0.00(15) 3_655 3_655 ?
C1 C2 Na2 80.4(9) . 5_565 ?
OC2 C2 Na2 63.2(12) 3 5_565 ?
OC2 C2 Na2 60.0(12) . 5_565 ?
OC2 C2 Na2 175(3) 5 5_565 ?
C1 C2 Na2 99.6(9) 2_554 5_565 ?
OC1 C2 Na2 63.6(12) . 5_565 ?
OC1 C2 Na2 137(2) 5 5_565 ?
OC1 C2 Na2 55.9(12) 3 5_565 ?
Ca2 C2 Na2 117.3(5) 3_655 5_565 ?
Na2 C2 Na2 117.3(5) 3_655 5_565 ?
C1 C2 Ca2 80.4(9) . 5_565 ?
OC2 C2 Ca2 63.2(12) 3 5_565 ?
OC2 C2 Ca2 60.0(12) . 5_565 ?
OC2 C2 Ca2 175(3) 5 5_565 ?
C1 C2 Ca2 99.6(9) 2_554 5_565 ?
OC1 C2 Ca2 63.6(12) . 5_565 ?
OC1 C2 Ca2 137(2) 5 5_565 ?
OC1 C2 Ca2 55.9(12) 3 5_565 ?
Ca2 C2 Ca2 117.3(5) 3_655 5_565 ?
Na2 C2 Ca2 117.3(5) 3_655 5_565 ?
Na2 C2 Ca2 0.00(9) 5_565 5_565 ?
C1 C2 Na2 80.4(9) . 1_445 ?
OC2 C2 Na2 60.0(12) 3 1_445 ?
OC2 C2 Na2 175(3) . 1_445 ?
OC2 C2 Na2 63.2(12) 5 1_445 ?
C1 C2 Na2 99.6(9) 2_554 1_445 ?
OC1 C2 Na2 137(2) . 1_445 ?
OC1 C2 Na2 55.9(12) 5 1_445 ?
OC1 C2 Na2 63.6(12) 3 1_445 ?
Ca2 C2 Na2 117.3(5) 3_655 1_445 ?
Na2 C2 Na2 117.3(5) 3_655 1_445 ?
Na2 C2 Na2 117.3(5) 5_565 1_445 ?
Ca2 C2 Na2 117.3(5) 5_565 1_445 ?
C1 C2 Ca2 80.4(9) . 1_445 ?
OC2 C2 Ca2 60.0(12) 3 1_445 ?
OC2 C2 Ca2 175(3) . 1_445 ?
OC2 C2 Ca2 63.2(12) 5 1_445 ?
C1 C2 Ca2 99.6(9) 2_554 1_445 ?
OC1 C2 Ca2 137(2) . 1_445 ?
OC1 C2 Ca2 55.9(12) 5 1_445 ?
OC1 C2 Ca2 63.6(12) 3 1_445 ?
Ca2 C2 Ca2 117.3(5) 3_655 1_445 ?
Na2 C2 Ca2 117.3(5) 3_655 1_445 ?
Na2 C2 Ca2 117.3(5) 5_565 1_445 ?
Ca2 C2 Ca2 117.3(5) 5_565 1_445 ?
Na2 C2 Ca2 0.0(2) 1_445 1_445 ?
OC1 OC2 C2 84(2) . . ?
OC1 OC2 C1 47.4(19) . . ?
C2 OC2 C1 37(2) . . ?
OC1 OC2 C1 133.4(19) . 2_554 ?
C2 OC2 C1 50(2) . 2_554 ?
C1 OC2 C1 87.2(3) . 2_554 ?
OC1 OC2 Ca2 84(3) . 5_565 ?
C2 OC2 Ca2 91.1(12) . 5_565 ?
C1 OC2 Ca2 82.4(9) . 5_565 ?
C1 OC2 Ca2 101.7(11) 2_554 5_565 ?
OC1 OC2 Na2 84(3) . 5_565 ?
C2 OC2 Na2 91.1(12) . 5_565 ?
C1 OC2 Na2 82.4(9) . 5_565 ?
C1 OC2 Na2 101.7(11) 2_554 5_565 ?
Ca2 OC2 Na2 0.00(5) 5_565 5_565 ?
OC1 OC2 Na2 144.4(12) . 2_664 ?
C2 OC2 Na2 131(2) . 2_664 ?
C1 OC2 Na2 167.3(16) . 2_664 ?
C1 OC2 Na2 80.2(13) 2_554 2_664 ?
Ca2 OC2 Na2 101.9(8) 5_565 2_664 ?
Na2 OC2 Na2 101.9(8) 5_565 2_664 ?
OC1 OC2 Ca2 144.4(12) . 2_664 ?
C2 OC2 Ca2 131(2) . 2_664 ?
C1 OC2 Ca2 167.3(16) . 2_664 ?
C1 OC2 Ca2 80.2(13) 2_554 2_664 ?
Ca2 OC2 Ca2 101.9(8) 5_565 2_664 ?
Na2 OC2 Ca2 101.9(8) 5_565 2_664 ?
Na2 OC2 Ca2 0.00(18) 2_664 2_664 ?
OC1 OC2 Ca2 68(3) . 3_655 ?
C2 OC2 Ca2 87.9(12) . 3_655 ?
C1 OC2 Ca2 80.3(9) . 3_655 ?
C1 OC2 Ca2 99.1(10) 2_554 3_655 ?
Ca2 OC2 Ca2 152.2(9) 5_565 3_655 ?
Na2 OC2 Ca2 152.2(9) 5_565 3_655 ?
Na2 OC2 Ca2 99.8(8) 2_664 3_655 ?
Ca2 OC2 Ca2 99.8(8) 2_664 3_655 ?
OC1 OC2 Na2 68(3) . 3_655 ?
C2 OC2 Na2 87.9(12) . 3_655 ?
C1 OC2 Na2 80.3(9) . 3_655 ?
C1 OC2 Na2 99.1(10) 2_554 3_655 ?
Ca2 OC2 Na2 152.2(9) 5_565 3_655 ?
Na2 OC2 Na2 152.2(9) 5_565 3_655 ?
Na2 OC2 Na2 99.8(8) 2_664 3_655 ?
Ca2 OC2 Na2 99.8(8) 2_664 3_655 ?
Ca2 OC2 Na2 0.00(19) 3_655 3_655 ?
OW OW OW 60.000(4) 3_665 5_565 ?
OW OW Na1 77.8(4) 3_665 2_665 ?
OW OW Na1 77.8(4) 5_565 2_665 ?
OW OW Na1 80.3(3) 3_665 2_664 ?
OW OW Na1 80.3(3) 5_565 2_664 ?
Na1 OW Na1 154.7(8) 2_665 2_664 ?
 
_diffrn_measured_fraction_theta_max    0.565
_diffrn_reflns_theta_full              31.71
_diffrn_measured_fraction_theta_full   0.565
_refine_diff_density_max    0.731
_refine_diff_density_min   -0.706
_refine_diff_density_rms    0.134
