 
data_cancr_x1_air_after_dec2
 
_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          1048.99
 
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                    12.5976(6)
_cell_length_b                    12.5976(6)
_cell_length_c                    5.1168(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 120.00
_cell_volume                      703.24(5)
_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     2.477
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              518
_exptl_absorpt_coefficient_mu     0.883
_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             19933
_diffrn_reflns_av_R_equivalents   0.0581
_diffrn_reflns_av_sigmaI/netI     0.0351
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_k_min        -20
_diffrn_reflns_limit_k_max        20
_diffrn_reflns_limit_l_min        -7
_diffrn_reflns_limit_l_max        7
_diffrn_reflns_theta_min          3.23
_diffrn_reflns_theta_max          34.98
_reflns_number_total              1980
_reflns_number_gt                 1092
_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(2)
_refine_ls_number_reflns          1980
_refine_ls_number_parameters      87
_refine_ls_number_restraints      3
_refine_ls_R_factor_all           0.0832
_refine_ls_R_factor_gt            0.0560
_refine_ls_wR_factor_ref          0.0634
_refine_ls_wR_factor_gt           0.0558
_refine_ls_goodness_of_fit_ref    1.073
_refine_ls_restrained_S_all       1.073
_refine_ls_shift/su_max           0.008
_refine_ls_shift/su_mean          0.002
 
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 0.08267(7) 0.41096(7) 0.73382(19) 0.00898(16) Uani 1 1 d . . .
Al Al 0.33709(7) 0.41224(7) 0.7342(2) 0.00869(18) Uani 1 1 d . . .
O1 O 0.20136(19) 0.4043(2) 0.6419(4) 0.0155(5) Uani 1 1 d . . .
O2 O 0.11446(18) 0.55069(18) 0.7109(5) 0.0198(5) Uani 1 1 d . . .
O3 O 0.0443(2) 0.3588(2) 0.0276(4) 0.0164(5) Uani 1 1 d . . .
O4 O 0.3212(2) 0.3508(2) 0.0442(4) 0.0148(6) Uani 1 1 d . . .
Na1 Na 0.6667 0.3333 0.1159(5) 0.0294(9) Uani 0.960(8) 3 d SP . .
Na2 Na 0.87419(11) 0.75159(11) 0.7764(2) 0.0287(5) Uani 0.854(6) 1 d P . .
Ca2 Ca 0.87419(11) 0.75159(11) 0.7764(2) 0.0287(5) Uani 0.146(6) 1 d P . .
C1 C 0.0000 0.0000 0.914(4) 0.048(6) Uiso 0.421(7) 3 d SPD . .
OC1 O 0.0562(7) 0.1184(4) 0.8884(18) 0.052(3) Uiso 0.421(7) 1 d PD . .
C2 C 0.0000 0.0000 0.649(3) 0.021(4) Uiso 0.459(6) 3 d SPD . .
OC2 O 0.0639(5) 0.1196(3) 0.6640(11) 0.030(2) Uiso 0.459(6) 1 d PD . .
OW O 0.3165(12) 0.6171(6) 0.1712(14) 0.048(3) Uiso 0.33 1 d P . .
 
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Si 0.0090(4) 0.0098(4) 0.0088(4) 0.0006(5) 0.0006(5) 0.0052(3)
Al 0.0081(4) 0.0091(4) 0.0089(4) 0.0018(6) 0.0005(6) 0.0043(4)
O1 0.0120(12) 0.0207(13) 0.0183(11) 0.0028(10) 0.0013(9) 0.0116(11)
O2 0.0213(12) 0.0104(11) 0.0303(14) 0.0009(14) 0.0041(14) 0.0099(10)
O3 0.0160(14) 0.0221(14) 0.0096(13) 0.0025(10) 0.0019(10) 0.0085(12)
O4 0.0157(14) 0.0229(14) 0.0109(14) 0.0031(10) 0.0020(9) 0.0135(11)
Na1 0.0204(11) 0.0204(11) 0.0472(17) 0.000 0.000 0.0102(6)
Na2 0.0199(7) 0.0301(8) 0.0392(9) 0.0041(7) 0.0012(7) 0.0147(6)
Ca2 0.0199(7) 0.0301(8) 0.0392(9) 0.0041(7) 0.0012(7) 0.0147(6)
 
_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 1.602(2) . ?
Si O1 1.609(2) . ?
Si O3 1.615(2) 1_556 ?
Si O4 1.619(2) 6 ?
Si Ca2 3.2170(14) 5_565 ?
Si Na2 3.2170(14) 5_565 ?
Si Na1 3.2465(9) 2_665 ?
Si Na2 3.3285(15) 2_664 ?
Si Ca2 3.3285(15) 2_664 ?
Al O2 1.720(2) 3_665 ?
Al O1 1.728(2) . ?
Al O4 1.732(2) 1_556 ?
Al O3 1.745(2) 4 ?
Al Ca2 3.2453(14) 3_655 ?
Al Na2 3.2453(14) 3_655 ?
Al Na1 3.2854(10) 2_665 ?
Al Na2 3.3672(15) 2_664 ?
Al Ca2 3.3672(15) 2_664 ?
Al Ca2 3.6806(16) 2_665 ?
O1 Ca2 2.528(3) 2_664 ?
O1 Na2 2.528(3) 2_664 ?
O1 Na1 2.866(2) 2_665 ?
O2 Al 1.720(2) 5_565 ?
O2 Na1 2.438(2) 2_665 ?
O3 Si 1.615(2) 1_554 ?
O3 Al 1.745(2) 6_554 ?
O3 Ca2 2.457(3) 2_664 ?
O3 Na2 2.457(3) 2_664 ?
O3 Ca2 2.918(3) 5_564 ?
O3 Na2 2.918(3) 5_564 ?
O4 Si 1.619(2) 4_554 ?
O4 Al 1.732(2) 1_554 ?
O4 Ca2 2.441(3) 2_664 ?
O4 Na2 2.441(3) 2_664 ?
O4 Ca2 2.889(3) 3_654 ?
O4 Na2 2.889(3) 3_654 ?
Na1 OW 2.341(7) 6_654 ?
Na1 OW 2.341(7) 4_554 ?
Na1 OW 2.341(7) 2_664 ?
Na1 O2 2.438(2) 2_664 ?
Na1 O2 2.438(2) 6_654 ?
Na1 O2 2.438(2) 4_554 ?
Na1 O1 2.866(2) 6_654 ?
Na1 O1 2.866(2) 2_664 ?
Na1 O1 2.866(2) 4_554 ?
Na1 OW 2.894(8) 6_655 ?
Na1 OW 2.894(8) 2_665 ?
Na1 OW 2.894(8) 4 ?
Na1 Si 3.2465(9) 6_654 ?
Na1 Si 3.2465(9) 2_664 ?
Na1 Si 3.2465(9) 4_554 ?
Na1 Al 3.2854(10) 6_654 ?
Na1 Al 3.2854(10) 4_554 ?
Na1 Al 3.2854(10) 2_664 ?
Na2 OC1 2.371(9) 3_665 ?
Na2 OC2 2.376(7) 5_665 ?
Na2 OC2 2.431(5) 2_665 ?
Na2 OC1 2.441(9) 2_664 ?
Na2 O4 2.441(3) 2_665 ?
Na2 O3 2.457(3) 2_665 ?
Na2 OC2 2.458(7) 3_665 ?
Na2 OC1 2.462(9) 5_665 ?
Na2 O1 2.528(3) 2_665 ?
Na2 C2 2.788(3) 1_665 ?
Na2 C1 2.800(5) 1_665 ?
Na2 O4 2.889(3) 5_666 ?
Na2 O3 2.918(3) 3_666 ?
Na2 Si 3.2170(14) 3_665 ?
Na2 Al 3.2453(14) 5_665 ?
Na2 Si 3.3285(15) 2_665 ?
Na2 Al 3.3672(15) 2_665 ?
Na2 Na2 3.7270(9) 6_655 ?
Na2 Ca2 3.7270(9) 6_655 ?
Na2 Ca2 3.7270(9) 4_564 ?
C1 C2 1.20(2) 2 ?
C1 OC1 1.298(4) 5 ?
C1 OC1 1.298(4) . ?
C1 OC1 1.298(4) 3 ?
C1 C2 1.36(2) . ?
C1 OC2 1.827(14) 3 ?
C1 OC2 1.827(14) 5 ?
C1 OC2 1.827(14) . ?
C1 OC2 1.829(14) 4 ?
C1 OC2 1.829(14) 6 ?
C1 OC2 1.829(14) 2 ?
C1 Na2 2.800(5) 1_445 ?
C1 Ca2 2.800(5) 1_445 ?
C1 Ca2 2.800(5) 3_655 ?
C1 Na2 2.800(5) 3_655 ?
C1 Na2 2.800(5) 5_565 ?
C1 Ca2 2.800(5) 5_565 ?
OC1 OC2 1.151(9) . ?
OC1 C2 1.781(12) . ?
OC1 C2 1.856(11) 2 ?
OC1 Ca2 2.371(9) 5_565 ?
OC1 Na2 2.371(9) 5_565 ?
OC1 Na2 2.441(8) 2_665 ?
OC1 Ca2 2.441(8) 2_665 ?
OC1 Ca2 2.462(9) 3_655 ?
OC1 Na2 2.462(9) 3_655 ?
C2 C1 1.20(2) 2_554 ?
C2 OC2 1.308(4) . ?
C2 OC2 1.308(4) 5 ?
C2 OC2 1.308(4) 3 ?
C2 OC1 1.781(12) 5 ?
C2 OC1 1.781(12) 3 ?
C2 OC1 1.856(11) 2_554 ?
C2 OC1 1.856(11) 4_554 ?
C2 OC1 1.856(11) 6_554 ?
C2 Na2 2.788(3) 3_655 ?
C2 Ca2 2.788(3) 3_655 ?
C2 Na2 2.788(3) 1_445 ?
C2 Ca2 2.788(3) 1_445 ?
C2 Na2 2.788(3) 5_565 ?
C2 Ca2 2.788(3) 5_565 ?
OC2 C1 1.829(14) 2_554 ?
OC2 Ca2 2.376(7) 3_655 ?
OC2 Na2 2.376(7) 3_655 ?
OC2 Na2 2.431(5) 2_664 ?
OC2 Ca2 2.431(5) 2_664 ?
OC2 Na2 2.458(7) 5_565 ?
OC2 Ca2 2.458(7) 5_565 ?
OW OW 0.952(12) 5_565 ?
OW OW 0.952(12) 3_665 ?
OW Na1 2.341(7) 2_665 ?
OW Na1 2.894(8) 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 107.93(12) . . ?
O2 Si O3 112.00(14) . 1_556 ?
O1 Si O3 110.36(13) . 1_556 ?
O2 Si O4 111.99(13) . 6 ?
O1 Si O4 107.37(13) . 6 ?
O3 Si O4 107.12(15) 1_556 6 ?
O2 Si Ca2 148.37(9) . 5_565 ?
O1 Si Ca2 102.14(9) . 5_565 ?
O3 Si Ca2 64.70(9) 1_556 5_565 ?
O4 Si Ca2 47.70(9) 6 5_565 ?
O2 Si Na2 148.37(9) . 5_565 ?
O1 Si Na2 102.14(9) . 5_565 ?
O3 Si Na2 64.70(9) 1_556 5_565 ?
O4 Si Na2 47.70(9) 6 5_565 ?
Ca2 Si Na2 0.00(6) 5_565 5_565 ?
O2 Si Na1 46.49(8) . 2_665 ?
O1 Si Na1 61.94(9) . 2_665 ?
O3 Si Na1 121.43(11) 1_556 2_665 ?
O4 Si Na1 131.17(11) 6 2_665 ?
Ca2 Si Na1 163.85(4) 5_565 2_665 ?
Na2 Si Na1 163.85(4) 5_565 2_665 ?
O2 Si Na2 126.60(11) . 2_664 ?
O1 Si Na2 47.19(9) . 2_664 ?
O3 Si Na2 120.81(10) 1_556 2_664 ?
O4 Si Na2 60.23(9) 6 2_664 ?
Ca2 Si Na2 69.39(4) 5_565 2_664 ?
Na2 Si Na2 69.39(4) 5_565 2_664 ?
Na1 Si Na2 95.90(4) 2_665 2_664 ?
O2 Si Ca2 126.60(11) . 2_664 ?
O1 Si Ca2 47.19(9) . 2_664 ?
O3 Si Ca2 120.81(10) 1_556 2_664 ?
O4 Si Ca2 60.23(9) 6 2_664 ?
Ca2 Si Ca2 69.39(4) 5_565 2_664 ?
Na2 Si Ca2 69.39(4) 5_565 2_664 ?
Na1 Si Ca2 95.90(4) 2_665 2_664 ?
Na2 Si Ca2 0.00(5) 2_664 2_664 ?
O2 Al O1 106.62(11) 3_665 . ?
O2 Al O4 114.00(13) 3_665 1_556 ?
O1 Al O4 109.54(12) . 1_556 ?
O2 Al O3 114.14(12) 3_665 4 ?
O1 Al O3 107.04(12) . 4 ?
O4 Al O3 105.29(13) 1_556 4 ?
O2 Al Ca2 151.92(8) 3_665 3_655 ?
O1 Al Ca2 100.28(9) . 3_655 ?
O4 Al Ca2 62.55(9) 1_556 3_655 ?
O3 Al Ca2 48.28(8) 4 3_655 ?
O2 Al Na2 151.92(8) 3_665 3_655 ?
O1 Al Na2 100.28(9) . 3_655 ?
O4 Al Na2 62.55(9) 1_556 3_655 ?
O3 Al Na2 48.28(8) 4 3_655 ?
Ca2 Al Na2 0.00(4) 3_655 3_655 ?
O2 Al Na1 46.31(7) 3_665 2_665 ?
O1 Al Na1 60.65(8) . 2_665 ?
O4 Al Na1 123.35(10) 1_556 2_665 ?
O3 Al Na1 131.33(10) 4 2_665 ?
Ca2 Al Na1 160.80(4) 3_655 2_665 ?
Na2 Al Na1 160.80(4) 3_655 2_665 ?
O2 Al Na2 126.23(10) 3_665 2_664 ?
O1 Al Na2 47.01(8) . 2_664 ?
O4 Al Na2 118.95(9) 1_556 2_664 ?
O3 Al Na2 60.05(9) 4 2_664 ?
Ca2 Al Na2 68.59(4) 3_655 2_664 ?
Na2 Al Na2 68.59(4) 3_655 2_664 ?
Na1 Al Na2 94.43(4) 2_665 2_664 ?
O2 Al Ca2 126.23(10) 3_665 2_664 ?
O1 Al Ca2 47.01(8) . 2_664 ?
O4 Al Ca2 118.95(9) 1_556 2_664 ?
O3 Al Ca2 60.05(9) 4 2_664 ?
Ca2 Al Ca2 68.59(4) 3_655 2_664 ?
Na2 Al Ca2 68.59(4) 3_655 2_664 ?
Na1 Al Ca2 94.43(4) 2_665 2_664 ?
Na2 Al Ca2 0.00(7) 2_664 2_664 ?
O2 Al Ca2 129.60(10) 3_665 2_665 ?
O1 Al Ca2 75.90(8) . 2_665 ?
O4 Al Ca2 33.85(8) 1_556 2_665 ?
O3 Al Ca2 112.69(9) 4 2_665 ?
Ca2 Al Ca2 64.76(3) 3_655 2_665 ?
Na2 Al Ca2 64.76(3) 3_655 2_665 ?
Na1 Al Ca2 109.08(5) 2_665 2_665 ?
Na2 Al Ca2 93.00(3) 2_664 2_665 ?
Ca2 Al Ca2 93.00(3) 2_664 2_665 ?
Si O1 Al 146.65(14) . . ?
Si O1 Ca2 104.96(11) . 2_664 ?
Al O1 Ca2 103.00(11) . 2_664 ?
Si O1 Na2 104.96(11) . 2_664 ?
Al O1 Na2 103.00(11) . 2_664 ?
Ca2 O1 Na2 0.00(5) 2_664 2_664 ?
Si O1 Na1 88.36(10) . 2_665 ?
Al O1 Na1 87.66(9) . 2_665 ?
Ca2 O1 Na1 129.61(10) 2_664 2_665 ?
Na2 O1 Na1 129.61(10) 2_664 2_665 ?
Si O2 Al 151.80(14) . 5_565 ?
Si O2 Na1 105.04(10) . 2_665 ?
Al O2 Na1 103.03(9) 5_565 2_665 ?
Si O3 Al 133.42(16) 1_554 6_554 ?
Si O3 Ca2 125.98(13) 1_554 2_664 ?
Al O3 Ca2 99.73(11) 6_554 2_664 ?
Si O3 Na2 125.98(13) 1_554 2_664 ?
Al O3 Na2 99.73(11) 6_554 2_664 ?
Ca2 O3 Na2 0.00(6) 2_664 2_664 ?
Si O3 Ca2 85.28(10) 1_554 5_564 ?
Al O3 Ca2 88.75(10) 6_554 5_564 ?
Ca2 O3 Ca2 87.34(9) 2_664 5_564 ?
Na2 O3 Ca2 87.34(9) 2_664 5_564 ?
Si O3 Na2 85.28(10) 1_554 5_564 ?
Al O3 Na2 88.75(10) 6_554 5_564 ?
Ca2 O3 Na2 87.34(9) 2_664 5_564 ?
Na2 O3 Na2 87.34(9) 2_664 5_564 ?
Ca2 O3 Na2 0.00(9) 5_564 5_564 ?
Si O4 Al 133.81(15) 4_554 1_554 ?
Si O4 Ca2 102.92(11) 4_554 2_664 ?
Al O4 Ca2 122.87(12) 1_554 2_664 ?
Si O4 Na2 102.92(11) 4_554 2_664 ?
Al O4 Na2 122.87(12) 1_554 2_664 ?
Ca2 O4 Na2 0.00(9) 2_664 2_664 ?
Si O4 Ca2 90.66(11) 4_554 3_654 ?
Al O4 Ca2 85.32(10) 1_554 3_654 ?
Ca2 O4 Ca2 88.30(8) 2_664 3_654 ?
Na2 O4 Ca2 88.30(8) 2_664 3_654 ?
Si O4 Na2 90.66(11) 4_554 3_654 ?
Al O4 Na2 85.32(10) 1_554 3_654 ?
Ca2 O4 Na2 88.30(8) 2_664 3_654 ?
Na2 O4 Na2 88.30(8) 2_664 3_654 ?
Ca2 O4 Na2 0.00(6) 3_654 3_654 ?
OW Na1 OW 23.5(3) 6_654 4_554 ?
OW Na1 OW 23.5(3) 6_654 2_664 ?
OW Na1 OW 23.5(3) 4_554 2_664 ?
OW Na1 O2 92.9(3) 6_654 2_664 ?
OW Na1 O2 114.91(19) 4_554 2_664 ?
OW Na1 O2 96.3(3) 2_664 2_664 ?
OW Na1 O2 96.3(3) 6_654 6_654 ?
OW Na1 O2 92.9(3) 4_554 6_654 ?
OW Na1 O2 114.91(19) 2_664 6_654 ?
O2 Na1 O2 116.13(5) 2_664 6_654 ?
OW Na1 O2 114.91(19) 6_654 4_554 ?
OW Na1 O2 96.3(3) 4_554 4_554 ?
OW Na1 O2 92.9(3) 2_664 4_554 ?
O2 Na1 O2 116.13(5) 2_664 4_554 ?
O2 Na1 O2 116.13(5) 6_654 4_554 ?
OW Na1 O1 79.32(18) 6_654 6_654 ?
OW Na1 O1 97.0(3) 4_554 6_654 ?
OW Na1 O1 101.4(3) 2_664 6_654 ?
O2 Na1 O1 62.21(7) 2_664 6_654 ?
O2 Na1 O1 57.97(7) 6_654 6_654 ?
O2 Na1 O1 165.68(13) 4_554 6_654 ?
OW Na1 O1 97.0(3) 6_654 2_664 ?
OW Na1 O1 101.4(3) 4_554 2_664 ?
OW Na1 O1 79.32(18) 2_664 2_664 ?
O2 Na1 O1 57.97(7) 2_664 2_664 ?
O2 Na1 O1 165.68(13) 6_654 2_664 ?
O2 Na1 O1 62.21(7) 4_554 2_664 ?
O1 Na1 O1 119.787(11) 6_654 2_664 ?
OW Na1 O1 101.4(3) 6_654 4_554 ?
OW Na1 O1 79.32(18) 4_554 4_554 ?
OW Na1 O1 97.0(3) 2_664 4_554 ?
O2 Na1 O1 165.68(13) 2_664 4_554 ?
O2 Na1 O1 62.21(7) 6_654 4_554 ?
O2 Na1 O1 57.97(7) 4_554 4_554 ?
O1 Na1 O1 119.787(11) 6_654 4_554 ?
O1 Na1 O1 119.787(11) 2_664 4_554 ?
OW Na1 OW 155.5(3) 6_654 6_655 ?
OW Na1 OW 167.60(15) 4_554 6_655 ?
OW Na1 OW 167.60(15) 2_664 6_655 ?
O2 Na1 OW 71.9(2) 2_664 6_655 ?
O2 Na1 OW 74.7(3) 6_654 6_655 ?
O2 Na1 OW 89.33(16) 4_554 6_655 ?
O1 Na1 OW 76.59(15) 6_654 6_655 ?
O1 Na1 OW 91.0(3) 2_664 6_655 ?
O1 Na1 OW 94.5(2) 4_554 6_655 ?
OW Na1 OW 167.60(15) 6_654 2_665 ?
OW Na1 OW 167.60(15) 4_554 2_665 ?
OW Na1 OW 155.5(3) 2_664 2_665 ?
O2 Na1 OW 74.7(3) 2_664 2_665 ?
O2 Na1 OW 89.33(16) 6_654 2_665 ?
O2 Na1 OW 71.9(2) 4_554 2_665 ?
O1 Na1 OW 94.5(2) 6_654 2_665 ?
O1 Na1 OW 76.59(15) 2_664 2_665 ?
O1 Na1 OW 91.0(3) 4_554 2_665 ?
OW Na1 OW 18.9(2) 6_655 2_665 ?
OW Na1 OW 167.60(15) 6_654 4 ?
OW Na1 OW 155.5(3) 4_554 4 ?
OW Na1 OW 167.60(15) 2_664 4 ?
O2 Na1 OW 89.33(16) 2_664 4 ?
O2 Na1 OW 71.9(2) 6_654 4 ?
O2 Na1 OW 74.7(3) 4_554 4 ?
O1 Na1 OW 91.0(3) 6_654 4 ?
O1 Na1 OW 94.5(2) 2_664 4 ?
O1 Na1 OW 76.59(15) 4_554 4 ?
OW Na1 OW 18.9(2) 6_655 4 ?
OW Na1 OW 18.9(2) 2_665 4 ?
OW Na1 Si 90.2(2) 6_654 6_654 ?
OW Na1 Si 98.2(3) 4_554 6_654 ?
OW Na1 Si 113.4(2) 2_664 6_654 ?
O2 Na1 Si 88.83(5) 2_664 6_654 ?
O2 Na1 Si 28.47(5) 6_654 6_654 ?
O2 Na1 Si 142.04(8) 4_554 6_654 ?
O1 Na1 Si 29.71(4) 6_654 6_654 ?
O1 Na1 Si 146.21(6) 2_664 6_654 ?
O1 Na1 Si 90.67(4) 4_554 6_654 ?
OW Na1 Si 70.9(2) 6_655 6_654 ?
OW Na1 Si 89.56(16) 2_665 6_654 ?
OW Na1 Si 77.7(3) 4 6_654 ?
OW Na1 Si 98.2(3) 6_654 2_664 ?
OW Na1 Si 113.4(2) 4_554 2_664 ?
OW Na1 Si 90.2(2) 2_664 2_664 ?
O2 Na1 Si 28.47(5) 2_664 2_664 ?
O2 Na1 Si 142.04(8) 6_654 2_664 ?
O2 Na1 Si 88.83(5) 4_554 2_664 ?
O1 Na1 Si 90.67(4) 6_654 2_664 ?
O1 Na1 Si 29.71(4) 2_664 2_664 ?
O1 Na1 Si 146.21(6) 4_554 2_664 ?
OW Na1 Si 77.7(3) 6_655 2_664 ?
OW Na1 Si 70.9(2) 2_665 2_664 ?
OW Na1 Si 89.56(16) 4 2_664 ?
Si Na1 Si 116.63(3) 6_654 2_664 ?
OW Na1 Si 113.4(2) 6_654 4_554 ?
OW Na1 Si 90.2(2) 4_554 4_554 ?
OW Na1 Si 98.2(3) 2_664 4_554 ?
O2 Na1 Si 142.04(8) 2_664 4_554 ?
O2 Na1 Si 88.83(5) 6_654 4_554 ?
O2 Na1 Si 28.47(5) 4_554 4_554 ?
O1 Na1 Si 146.21(6) 6_654 4_554 ?
O1 Na1 Si 90.67(4) 2_664 4_554 ?
O1 Na1 Si 29.71(4) 4_554 4_554 ?
OW Na1 Si 89.56(16) 6_655 4_554 ?
OW Na1 Si 77.7(3) 2_665 4_554 ?
OW Na1 Si 70.9(2) 4 4_554 ?
Si Na1 Si 116.63(3) 6_654 4_554 ?
Si Na1 Si 116.63(3) 2_664 4_554 ?
OW Na1 Al 87.9(2) 6_654 6_654 ?
OW Na1 Al 110.9(3) 4_554 6_654 ?
OW Na1 Al 102.6(3) 2_664 6_654 ?
O2 Na1 Al 30.67(5) 2_664 6_654 ?
O2 Na1 Al 86.69(5) 6_654 6_654 ?
O2 Na1 Al 143.87(8) 4_554 6_654 ?
O1 Na1 Al 31.70(4) 6_654 6_654 ?
O1 Na1 Al 88.61(5) 2_664 6_654 ?
O1 Na1 Al 148.16(6) 4_554 6_654 ?
OW Na1 Al 69.15(16) 6_655 6_654 ?
OW Na1 Al 81.4(3) 2_665 6_654 ?
OW Na1 Al 87.9(2) 4 6_654 ?
Si Na1 Al 58.60(2) 6_654 6_654 ?
Si Na1 Al 59.12(2) 2_664 6_654 ?
Si Na1 Al 158.67(9) 4_554 6_654 ?
OW Na1 Al 102.6(3) 6_654 4_554 ?
OW Na1 Al 87.9(2) 4_554 4_554 ?
OW Na1 Al 110.9(3) 2_664 4_554 ?
O2 Na1 Al 143.87(8) 2_664 4_554 ?
O2 Na1 Al 30.67(5) 6_654 4_554 ?
O2 Na1 Al 86.69(5) 4_554 4_554 ?
O1 Na1 Al 88.61(5) 6_654 4_554 ?
O1 Na1 Al 148.16(6) 2_664 4_554 ?
O1 Na1 Al 31.70(4) 4_554 4_554 ?
OW Na1 Al 81.4(3) 6_655 4_554 ?
OW Na1 Al 87.9(2) 2_665 4_554 ?
OW Na1 Al 69.15(16) 4 4_554 ?
Si Na1 Al 59.12(2) 6_654 4_554 ?
Si Na1 Al 158.67(9) 2_664 4_554 ?
Si Na1 Al 58.60(2) 4_554 4_554 ?
Al Na1 Al 116.68(3) 6_654 4_554 ?
OW Na1 Al 110.9(3) 6_654 2_664 ?
OW Na1 Al 102.6(3) 4_554 2_664 ?
OW Na1 Al 87.9(2) 2_664 2_664 ?
O2 Na1 Al 86.69(5) 2_664 2_664 ?
O2 Na1 Al 143.87(8) 6_654 2_664 ?
O2 Na1 Al 30.67(5) 4_554 2_664 ?
O1 Na1 Al 148.16(6) 6_654 2_664 ?
O1 Na1 Al 31.70(4) 2_664 2_664 ?
O1 Na1 Al 88.61(5) 4_554 2_664 ?
OW Na1 Al 87.9(2) 6_655 2_664 ?
OW Na1 Al 69.15(16) 2_665 2_664 ?
OW Na1 Al 81.4(3) 4 2_664 ?
Si Na1 Al 158.67(9) 6_654 2_664 ?
Si Na1 Al 58.60(2) 2_664 2_664 ?
Si Na1 Al 59.12(2) 4_554 2_664 ?
Al Na1 Al 116.68(3) 6_654 2_664 ?
Al Na1 Al 116.68(3) 4_554 2_664 ?
OC1 Na2 OC2 63.11(17) 3_665 5_665 ?
OC1 Na2 OC2 45.7(2) 3_665 2_665 ?
OC2 Na2 OC2 73.37(16) 5_665 2_665 ?
OC1 Na2 OC1 73.1(2) 3_665 2_664 ?
OC2 Na2 OC1 45.5(2) 5_665 2_664 ?
OC2 Na2 OC1 109.14(16) 2_665 2_664 ?
OC1 Na2 O4 99.86(15) 3_665 2_665 ?
OC2 Na2 O4 128.46(14) 5_665 2_665 ?
OC2 Na2 O4 130.70(17) 2_665 2_665 ?
OC1 Na2 O4 83.5(2) 2_664 2_665 ?
OC1 Na2 O3 149.8(2) 3_665 2_665 ?
OC2 Na2 O3 87.61(13) 5_665 2_665 ?
OC2 Na2 O3 135.65(17) 2_665 2_665 ?
OC1 Na2 O3 81.20(19) 2_664 2_665 ?
O4 Na2 O3 92.58(8) 2_665 2_665 ?
OC1 Na2 OC2 27.5(2) 3_665 3_665 ?
OC2 Na2 OC2 55.75(18) 5_665 3_665 ?
OC2 Na2 OC2 71.96(16) 2_665 3_665 ?
OC1 Na2 OC2 47.4(2) 2_664 3_665 ?
O4 Na2 OC2 86.22(13) 2_665 3_665 ?
O3 Na2 OC2 128.46(14) 2_665 3_665 ?
OC1 Na2 OC1 55.1(2) 3_665 5_665 ?
OC2 Na2 OC1 27.5(2) 5_665 5_665 ?
OC2 Na2 OC1 47.5(2) 2_665 5_665 ?
OC1 Na2 OC1 71.5(2) 2_664 5_665 ?
O4 Na2 OC1 148.50(18) 2_665 5_665 ?
O3 Na2 OC1 102.03(15) 2_665 5_665 ?
OC2 Na2 OC1 62.81(16) 3_665 5_665 ?
OC1 Na2 O1 113.8(2) 3_665 2_665 ?
OC2 Na2 O1 138.01(14) 5_665 2_665 ?
OC2 Na2 O1 77.61(12) 2_665 2_665 ?
OC1 Na2 O1 172.98(16) 2_664 2_665 ?
O4 Na2 O1 93.50(9) 2_665 2_665 ?
O3 Na2 O1 92.59(8) 2_665 2_665 ?
OC2 Na2 O1 138.94(14) 3_665 2_665 ?
OC1 Na2 O1 113.3(2) 5_665 2_665 ?
OC1 Na2 C2 39.3(3) 3_665 1_665 ?
OC2 Na2 C2 27.91(10) 5_665 1_665 ?
OC2 Na2 C2 68.2(3) 2_665 1_665 ?
OC1 Na2 C2 40.9(3) 2_664 1_665 ?
O4 Na2 C2 109.66(18) 2_665 1_665 ?
O3 Na2 C2 110.49(19) 2_665 1_665 ?
OC2 Na2 C2 27.98(9) 3_665 1_665 ?
OC1 Na2 C2 39.0(2) 5_665 1_665 ?
O1 Na2 C2 145.8(3) 2_665 1_665 ?
OC1 Na2 C1 27.51(12) 3_665 1_665 ?
OC2 Na2 C1 40.3(3) 5_665 1_665 ?
OC2 Na2 C1 40.1(4) 2_665 1_665 ?
OC1 Na2 C1 69.0(4) 2_664 1_665 ?
O4 Na2 C1 124.80(18) 2_665 1_665 ?
O3 Na2 C1 126.8(2) 2_665 1_665 ?
OC2 Na2 C1 40.0(3) 3_665 1_665 ?
OC1 Na2 C1 27.62(11) 5_665 1_665 ?
O1 Na2 C1 117.7(4) 2_665 1_665 ?
C2 Na2 C1 28.1(4) 1_665 1_665 ?
OC1 Na2 O4 120.11(18) 3_665 5_666 ?
OC2 Na2 O4 87.24(11) 5_665 5_666 ?
OC2 Na2 O4 77.46(16) 2_665 5_666 ?
OC1 Na2 O4 121.7(2) 2_664 5_666 ?
O4 Na2 O4 136.66(8) 2_665 5_666 ?
O3 Na2 O4 61.61(8) 2_665 5_666 ?
OC2 Na2 O4 137.09(13) 3_665 5_666 ?
OC1 Na2 O4 74.38(16) 5_665 5_666 ?
O1 Na2 O4 56.93(7) 2_665 5_666 ?
C2 Na2 O4 111.85(12) 1_665 5_666 ?
C1 Na2 O4 98.1(2) 1_665 5_666 ?
OC1 Na2 O3 73.30(16) 3_665 3_666 ?
OC2 Na2 O3 136.41(12) 5_665 3_666 ?
OC2 Na2 O3 76.85(15) 2_665 3_666 ?
OC1 Na2 O3 121.5(2) 2_664 3_666 ?
O4 Na2 O3 57.25(8) 2_665 3_666 ?
O3 Na2 O3 135.40(8) 2_665 3_666 ?
OC2 Na2 O3 85.18(11) 3_665 3_666 ?
OC1 Na2 O3 120.91(17) 5_665 3_666 ?
O1 Na2 O3 61.19(7) 2_665 3_666 ?
C2 Na2 O3 110.47(12) 1_665 3_666 ?
C1 Na2 O3 97.8(2) 1_665 3_666 ?
O4 Na2 O3 116.43(7) 5_666 3_666 ?
OC1 Na2 Si 79.13(12) 3_665 3_665 ?
OC2 Na2 Si 131.86(11) 5_665 3_665 ?
OC2 Na2 Si 101.51(16) 2_665 3_665 ?
OC1 Na2 Si 97.2(2) 2_664 3_665 ?
O4 Na2 Si 29.38(6) 2_665 3_665 ?
O3 Na2 Si 120.35(7) 2_665 3_665 ?
OC2 Na2 Si 76.84(10) 3_665 3_665 ?
OC1 Na2 Si 134.24(12) 5_665 3_665 ?
O1 Na2 Si 83.07(6) 2_665 3_665 ?
C2 Na2 Si 104.74(5) 1_665 3_665 ?
C1 Na2 Si 106.63(4) 1_665 3_665 ?
O4 Na2 Si 139.54(6) 5_666 3_665 ?
O3 Na2 Si 30.02(5) 3_666 3_665 ?
OC1 Na2 Al 134.83(12) 3_665 5_665 ?
OC2 Na2 Al 77.64(10) 5_665 5_665 ?
OC2 Na2 Al 103.82(16) 2_665 5_665 ?
OC1 Na2 Al 95.6(2) 2_664 5_665 ?
O4 Na2 Al 122.66(7) 2_665 5_665 ?
O3 Na2 Al 32.00(6) 2_665 5_665 ?
OC2 Na2 Al 132.79(10) 3_665 5_665 ?
OC1 Na2 Al 79.74(11) 5_665 5_665 ?
O1 Na2 Al 80.64(6) 2_665 5_665 ?
C2 Na2 Al 105.50(5) 1_665 5_665 ?
C1 Na2 Al 107.36(4) 1_665 5_665 ?
O4 Na2 Al 32.13(5) 5_666 5_665 ?
O3 Na2 Al 141.02(7) 3_666 5_665 ?
Si Na2 Al 146.00(5) 3_665 5_665 ?
OC1 Na2 Si 120.1(2) 3_665 2_665 ?
OC2 Na2 Si 113.50(12) 5_665 2_665 ?
OC2 Na2 Si 74.96(12) 2_665 2_665 ?
OC1 Na2 Si 150.5(2) 2_664 2_665 ?
O4 Na2 Si 116.66(7) 2_665 2_665 ?
O3 Na2 Si 76.88(6) 2_665 2_665 ?
OC2 Na2 Si 146.91(14) 3_665 2_665 ?
OC1 Na2 Si 93.95(19) 5_665 2_665 ?
O1 Na2 Si 27.85(5) 2_665 2_665 ?
C2 Na2 Si 132.8(2) 1_665 2_665 ?
C1 Na2 Si 109.6(3) 1_665 2_665 ?
O4 Na2 Si 29.11(5) 5_666 2_665 ?
O3 Na2 Si 87.99(6) 3_666 2_665 ?
Si Na2 Si 110.82(4) 3_665 2_665 ?
Al Na2 Si 55.91(3) 5_665 2_665 ?
OC1 Na2 Al 93.8(2) 3_665 2_665 ?
OC2 Na2 Al 147.88(14) 5_665 2_665 ?
OC2 Na2 Al 74.52(12) 2_665 2_665 ?
OC1 Na2 Al 152.3(2) 2_664 2_665 ?
O4 Na2 Al 74.67(6) 2_665 2_665 ?
O3 Na2 Al 116.07(7) 2_665 2_665 ?
OC2 Na2 Al 113.16(11) 3_665 2_665 ?
OC1 Na2 Al 121.2(2) 5_665 2_665 ?
O1 Na2 Al 30.00(5) 2_665 2_665 ?
C2 Na2 Al 133.0(2) 1_665 2_665 ?
C1 Na2 Al 110.0(3) 1_665 2_665 ?
O4 Na2 Al 85.93(6) 5_666 2_665 ?
O3 Na2 Al 31.20(5) 3_666 2_665 ?
Si Na2 Al 55.85(3) 3_665 2_665 ?
Al Na2 Al 110.42(4) 5_665 2_665 ?
Si Na2 Al 57.04(3) 2_665 2_665 ?
OC1 Na2 Na2 79.31(16) 3_665 6_655 ?
OC2 Na2 Na2 64.08(13) 5_665 6_655 ?
OC2 Na2 Na2 40.59(16) 2_665 6_655 ?
OC1 Na2 Na2 109.57(18) 2_664 6_655 ?
O4 Na2 Na2 165.68(6) 2_665 6_655 ?
O3 Na2 Na2 95.06(7) 2_665 6_655 ?
OC2 Na2 Na2 98.38(12) 3_665 6_655 ?
OC1 Na2 Na2 40.3(2) 5_665 6_655 ?
O1 Na2 Na2 74.10(6) 2_665 6_655 ?
C2 Na2 Na2 78.9(2) 1_665 6_655 ?
C1 Na2 Na2 58.4(3) 1_665 6_655 ?
O4 Na2 Na2 40.90(5) 5_666 6_655 ?
O3 Na2 Na2 109.40(5) 3_666 6_655 ?
Si Na2 Na2 138.68(3) 3_665 6_655 ?
Al Na2 Na2 63.28(4) 5_665 6_655 ?
Si Na2 Na2 53.89(3) 2_665 6_655 ?
Al Na2 Na2 91.09(3) 2_665 6_655 ?
OC1 Na2 Ca2 79.31(16) 3_665 6_655 ?
OC2 Na2 Ca2 64.08(13) 5_665 6_655 ?
OC2 Na2 Ca2 40.59(16) 2_665 6_655 ?
OC1 Na2 Ca2 109.57(18) 2_664 6_655 ?
O4 Na2 Ca2 165.68(6) 2_665 6_655 ?
O3 Na2 Ca2 95.06(7) 2_665 6_655 ?
OC2 Na2 Ca2 98.38(12) 3_665 6_655 ?
OC1 Na2 Ca2 40.3(2) 5_665 6_655 ?
O1 Na2 Ca2 74.10(6) 2_665 6_655 ?
C2 Na2 Ca2 78.9(2) 1_665 6_655 ?
C1 Na2 Ca2 58.4(3) 1_665 6_655 ?
O4 Na2 Ca2 40.90(5) 5_666 6_655 ?
O3 Na2 Ca2 109.40(5) 3_666 6_655 ?
Si Na2 Ca2 138.68(3) 3_665 6_655 ?
Al Na2 Ca2 63.28(4) 5_665 6_655 ?
Si Na2 Ca2 53.89(3) 2_665 6_655 ?
Al Na2 Ca2 91.09(3) 2_665 6_655 ?
Na2 Na2 Ca2 0.00(3) 6_655 6_655 ?
OC1 Na2 Ca2 64.2(2) 3_665 4_564 ?
OC2 Na2 Ca2 79.54(11) 5_665 4_564 ?
OC2 Na2 Ca2 109.82(14) 2_665 4_564 ?
OC1 Na2 Ca2 40.7(2) 2_664 4_564 ?
O4 Na2 Ca2 50.80(7) 2_665 4_564 ?
O3 Na2 Ca2 105.33(6) 2_665 4_564 ?
OC2 Na2 Ca2 40.06(12) 3_665 4_564 ?
OC1 Na2 Ca2 98.09(18) 5_665 4_564 ?
O1 Na2 Ca2 139.73(6) 2_665 4_564 ?
C2 Na2 Ca2 59.05(18) 1_665 4_564 ?
C1 Na2 Ca2 79.7(3) 1_665 4_564 ?
O4 Na2 Ca2 162.02(5) 5_666 4_564 ?
O3 Na2 Ca2 81.50(6) 3_666 4_564 ?
Si Na2 Ca2 56.71(4) 3_665 4_564 ?
Al Na2 Ca2 131.39(3) 5_665 4_564 ?
Si Na2 Ca2 166.94(4) 2_665 4_564 ?
Al Na2 Ca2 111.69(4) 2_665 4_564 ?
Na2 Na2 Ca2 137.359(9) 6_655 4_564 ?
Ca2 Na2 Ca2 137.359(9) 6_655 4_564 ?
C2 C1 OC1 95.8(10) 2 5 ?
C2 C1 OC1 95.8(10) 2 . ?
OC1 C1 OC1 119.0(3) 5 . ?
C2 C1 OC1 95.8(10) 2 3 ?
OC1 C1 OC1 119.0(3) 5 3 ?
OC1 C1 OC1 119.0(3) . 3 ?
C2 C1 C2 180.000(2) 2 . ?
OC1 C1 C2 84.2(10) 5 . ?
OC1 C1 C2 84.2(10) . . ?
OC1 C1 C2 84.2(10) 3 . ?
C2 C1 OC2 134.4(4) 2 3 ?
OC1 C1 OC2 109.1(10) 5 3 ?
OC1 C1 OC2 104.0(9) . 3 ?
OC1 C1 OC2 38.8(6) 3 3 ?
C2 C1 OC2 45.6(4) . 3 ?
C2 C1 OC2 134.4(4) 2 5 ?
OC1 C1 OC2 38.8(6) 5 5 ?
OC1 C1 OC2 109.1(10) . 5 ?
OC1 C1 OC2 104.0(9) 3 5 ?
C2 C1 OC2 45.6(4) . 5 ?
OC2 C1 OC2 76.5(7) 3 5 ?
C2 C1 OC2 134.4(4) 2 . ?
OC1 C1 OC2 104.0(9) 5 . ?
OC1 C1 OC2 38.8(6) . . ?
OC1 C1 OC2 109.1(10) 3 . ?
C2 C1 OC2 45.6(4) . . ?
OC2 C1 OC2 76.5(7) 3 . ?
OC2 C1 OC2 76.5(7) 5 . ?
C2 C1 OC2 45.6(5) 2 4 ?
OC1 C1 OC2 71.0(7) 5 4 ?
OC1 C1 OC2 76.0(7) . 4 ?
OC1 C1 OC2 141.2(14) 3 4 ?
C2 C1 OC2 134.4(5) . 4 ?
OC2 C1 OC2 179.9(9) 3 4 ?
OC2 C1 OC2 103.57(13) 5 4 ?
OC2 C1 OC2 103.57(13) . 4 ?
C2 C1 OC2 45.6(5) 2 6 ?
OC1 C1 OC2 141.2(14) 5 6 ?
OC1 C1 OC2 71.0(7) . 6 ?
OC1 C1 OC2 76.0(7) 3 6 ?
C2 C1 OC2 134.4(5) . 6 ?
OC2 C1 OC2 103.57(13) 3 6 ?
OC2 C1 OC2 179.9(9) 5 6 ?
OC2 C1 OC2 103.57(13) . 6 ?
OC2 C1 OC2 76.4(7) 4 6 ?
C2 C1 OC2 45.6(5) 2 2 ?
OC1 C1 OC2 76.0(7) 5 2 ?
OC1 C1 OC2 141.2(14) . 2 ?
OC1 C1 OC2 71.0(7) 3 2 ?
C2 C1 OC2 134.4(5) . 2 ?
OC2 C1 OC2 103.57(13) 3 2 ?
OC2 C1 OC2 103.57(13) 5 2 ?
OC2 C1 OC2 179.9(9) . 2 ?
OC2 C1 OC2 76.4(7) 4 2 ?
OC2 C1 OC2 76.4(7) 6 2 ?
C2 C1 Na2 104.5(4) 2 1_445 ?
OC1 C1 Na2 61.6(4) 5 1_445 ?
OC1 C1 Na2 159.6(13) . 1_445 ?
OC1 C1 Na2 57.5(4) 3 1_445 ?
C2 C1 Na2 75.5(4) . 1_445 ?
OC2 C1 Na2 59.9(3) 3 1_445 ?
OC2 C1 Na2 57.3(3) 5 1_445 ?
OC2 C1 Na2 121.0(8) . 1_445 ?
OC2 C1 Na2 120.1(4) 4 1_445 ?
OC2 C1 Na2 122.7(4) 6 1_445 ?
OC2 C1 Na2 59.01(17) 2 1_445 ?
C2 C1 Ca2 104.5(4) 2 1_445 ?
OC1 C1 Ca2 61.6(4) 5 1_445 ?
OC1 C1 Ca2 159.6(13) . 1_445 ?
OC1 C1 Ca2 57.5(4) 3 1_445 ?
C2 C1 Ca2 75.5(4) . 1_445 ?
OC2 C1 Ca2 59.9(3) 3 1_445 ?
OC2 C1 Ca2 57.3(3) 5 1_445 ?
OC2 C1 Ca2 121.0(8) . 1_445 ?
OC2 C1 Ca2 120.1(4) 4 1_445 ?
OC2 C1 Ca2 122.7(4) 6 1_445 ?
OC2 C1 Ca2 59.01(17) 2 1_445 ?
Na2 C1 Ca2 0.00(8) 1_445 1_445 ?
C2 C1 Ca2 104.5(4) 2 3_655 ?
OC1 C1 Ca2 57.5(4) 5 3_655 ?
OC1 C1 Ca2 61.6(4) . 3_655 ?
OC1 C1 Ca2 159.6(13) 3 3_655 ?
C2 C1 Ca2 75.5(4) . 3_655 ?
OC2 C1 Ca2 121.0(8) 3 3_655 ?
OC2 C1 Ca2 59.9(3) 5 3_655 ?
OC2 C1 Ca2 57.3(3) . 3_655 ?
OC2 C1 Ca2 59.01(17) 4 3_655 ?
OC2 C1 Ca2 120.1(4) 6 3_655 ?
OC2 C1 Ca2 122.7(4) 2 3_655 ?
Na2 C1 Ca2 113.9(3) 1_445 3_655 ?
Ca2 C1 Ca2 113.9(3) 1_445 3_655 ?
C2 C1 Na2 104.5(4) 2 3_655 ?
OC1 C1 Na2 57.5(4) 5 3_655 ?
OC1 C1 Na2 61.6(4) . 3_655 ?
OC1 C1 Na2 159.6(13) 3 3_655 ?
C2 C1 Na2 75.5(4) . 3_655 ?
OC2 C1 Na2 121.0(8) 3 3_655 ?
OC2 C1 Na2 59.9(3) 5 3_655 ?
OC2 C1 Na2 57.3(3) . 3_655 ?
OC2 C1 Na2 59.01(17) 4 3_655 ?
OC2 C1 Na2 120.1(4) 6 3_655 ?
OC2 C1 Na2 122.7(4) 2 3_655 ?
Na2 C1 Na2 113.9(3) 1_445 3_655 ?
Ca2 C1 Na2 113.9(3) 1_445 3_655 ?
Ca2 C1 Na2 0.00(6) 3_655 3_655 ?
C2 C1 Na2 104.5(4) 2 5_565 ?
OC1 C1 Na2 159.6(13) 5 5_565 ?
OC1 C1 Na2 57.5(4) . 5_565 ?
OC1 C1 Na2 61.6(4) 3 5_565 ?
C2 C1 Na2 75.5(4) . 5_565 ?
OC2 C1 Na2 57.3(3) 3 5_565 ?
OC2 C1 Na2 121.0(8) 5 5_565 ?
OC2 C1 Na2 59.9(3) . 5_565 ?
OC2 C1 Na2 122.7(4) 4 5_565 ?
OC2 C1 Na2 59.01(17) 6 5_565 ?
OC2 C1 Na2 120.1(4) 2 5_565 ?
Na2 C1 Na2 113.9(3) 1_445 5_565 ?
Ca2 C1 Na2 113.9(3) 1_445 5_565 ?
Ca2 C1 Na2 113.9(3) 3_655 5_565 ?
Na2 C1 Na2 113.9(3) 3_655 5_565 ?
C2 C1 Ca2 104.5(4) 2 5_565 ?
OC1 C1 Ca2 159.6(13) 5 5_565 ?
OC1 C1 Ca2 57.5(4) . 5_565 ?
OC1 C1 Ca2 61.6(4) 3 5_565 ?
C2 C1 Ca2 75.5(4) . 5_565 ?
OC2 C1 Ca2 57.3(3) 3 5_565 ?
OC2 C1 Ca2 121.0(8) 5 5_565 ?
OC2 C1 Ca2 59.9(3) . 5_565 ?
OC2 C1 Ca2 122.7(4) 4 5_565 ?
OC2 C1 Ca2 59.01(17) 6 5_565 ?
OC2 C1 Ca2 120.1(4) 2 5_565 ?
Na2 C1 Ca2 113.9(3) 1_445 5_565 ?
Ca2 C1 Ca2 113.9(3) 1_445 5_565 ?
Ca2 C1 Ca2 113.9(3) 3_655 5_565 ?
Na2 C1 Ca2 113.9(3) 3_655 5_565 ?
Na2 C1 Ca2 0.00(6) 5_565 5_565 ?
OC2 OC1 C1 96.3(11) . . ?
OC2 OC1 C2 47.2(5) . . ?
C1 OC1 C2 49.3(9) . . ?
OC2 OC1 C2 136.3(6) . 2 ?
C1 OC1 C2 40.1(8) . 2 ?
C2 OC1 C2 89.4(2) . 2 ?
OC2 OC1 Ca2 80.4(7) . 5_565 ?
C1 OC1 Ca2 94.9(5) . 5_565 ?
C2 OC1 Ca2 83.0(3) . 5_565 ?
C2 OC1 Ca2 102.5(3) 2 5_565 ?
OC2 OC1 Na2 80.4(7) . 5_565 ?
C1 OC1 Na2 94.9(5) . 5_565 ?
C2 OC1 Na2 83.0(3) . 5_565 ?
C2 OC1 Na2 102.5(3) 2 5_565 ?
Ca2 OC1 Na2 0.000(16) 5_565 5_565 ?
OC2 OC1 Na2 143.4(4) . 2_665 ?
C1 OC1 Na2 119.7(10) . 2_665 ?
C2 OC1 Na2 168.8(5) . 2_665 ?
C2 OC1 Na2 79.6(4) 2 2_665 ?
Ca2 OC1 Na2 101.5(3) 5_565 2_665 ?
Na2 OC1 Na2 101.5(3) 5_565 2_665 ?
OC2 OC1 Ca2 143.4(4) . 2_665 ?
C1 OC1 Ca2 119.7(10) . 2_665 ?
C2 OC1 Ca2 168.8(5) . 2_665 ?
C2 OC1 Ca2 79.6(4) 2 2_665 ?
Ca2 OC1 Ca2 101.5(3) 5_565 2_665 ?
Na2 OC1 Ca2 101.5(3) 5_565 2_665 ?
Na2 OC1 Ca2 0.00(3) 2_665 2_665 ?
OC2 OC1 Ca2 72.1(6) . 3_655 ?
C1 OC1 Ca2 90.8(5) . 3_655 ?
C2 OC1 Ca2 80.4(3) . 3_655 ?
C2 OC1 Ca2 99.2(3) 2 3_655 ?
Ca2 OC1 Ca2 152.4(4) 5_565 3_655 ?
Na2 OC1 Ca2 152.4(4) 5_565 3_655 ?
Na2 OC1 Ca2 98.9(3) 2_665 3_655 ?
Ca2 OC1 Ca2 98.9(3) 2_665 3_655 ?
OC2 OC1 Na2 72.1(6) . 3_655 ?
C1 OC1 Na2 90.8(5) . 3_655 ?
C2 OC1 Na2 80.4(3) . 3_655 ?
C2 OC1 Na2 99.2(3) 2 3_655 ?
Ca2 OC1 Na2 152.4(4) 5_565 3_655 ?
Na2 OC1 Na2 152.4(4) 5_565 3_655 ?
Na2 OC1 Na2 98.9(3) 2_665 3_655 ?
Ca2 OC1 Na2 98.9(3) 2_665 3_655 ?
Ca2 OC1 Na2 0.00(7) 3_655 3_655 ?
C1 C2 OC2 93.4(6) 2_554 . ?
C1 C2 OC2 93.4(6) 2_554 5 ?
OC2 C2 OC2 119.65(13) . 5 ?
C1 C2 OC2 93.4(6) 2_554 3 ?
OC2 C2 OC2 119.65(13) . 3 ?
OC2 C2 OC2 119.65(13) 5 3 ?
C1 C2 C1 180.000(5) 2_554 . ?
OC2 C2 C1 86.6(6) . . ?
OC2 C2 C1 86.6(6) 5 . ?
OC2 C2 C1 86.6(6) 3 . ?
C1 C2 OC1 133.5(4) 2_554 . ?
OC2 C2 OC1 40.2(4) . . ?
OC2 C2 OC1 111.3(7) 5 . ?
OC2 C2 OC1 106.1(7) 3 . ?
C1 C2 OC1 46.5(4) . . ?
C1 C2 OC1 133.5(4) 2_554 5 ?
OC2 C2 OC1 106.1(7) . 5 ?
OC2 C2 OC1 40.2(4) 5 5 ?
OC2 C2 OC1 111.3(7) 3 5 ?
C1 C2 OC1 46.5(4) . 5 ?
OC1 C2 OC1 77.8(6) . 5 ?
C1 C2 OC1 133.5(4) 2_554 3 ?
OC2 C2 OC1 111.3(7) . 3 ?
OC2 C2 OC1 106.1(7) 5 3 ?
OC2 C2 OC1 40.2(4) 3 3 ?
C1 C2 OC1 46.5(4) . 3 ?
OC1 C2 OC1 77.8(6) . 3 ?
OC1 C2 OC1 77.8(6) 5 3 ?
C1 C2 OC1 44.1(4) 2_554 2_554 ?
OC2 C2 OC1 137.4(9) . 2_554 ?
OC2 C2 OC1 69.8(5) 5 2_554 ?
OC2 C2 OC1 74.8(5) 3 2_554 ?
C1 C2 OC1 135.9(4) . 2_554 ?
OC1 C2 OC1 177.6(7) . 2_554 ?
OC1 C2 OC1 103.99(16) 5 2_554 ?
OC1 C2 OC1 103.99(16) 3 2_554 ?
C1 C2 OC1 44.1(4) 2_554 4_554 ?
OC2 C2 OC1 69.8(5) . 4_554 ?
OC2 C2 OC1 74.8(5) 5 4_554 ?
OC2 C2 OC1 137.4(9) 3 4_554 ?
C1 C2 OC1 135.9(4) . 4_554 ?
OC1 C2 OC1 103.99(16) . 4_554 ?
OC1 C2 OC1 103.99(16) 5 4_554 ?
OC1 C2 OC1 177.6(7) 3 4_554 ?
OC1 C2 OC1 74.1(6) 2_554 4_554 ?
C1 C2 OC1 44.1(4) 2_554 6_554 ?
OC2 C2 OC1 74.8(5) . 6_554 ?
OC2 C2 OC1 137.4(9) 5 6_554 ?
OC2 C2 OC1 69.8(5) 3 6_554 ?
C1 C2 OC1 135.9(4) . 6_554 ?
OC1 C2 OC1 103.99(16) . 6_554 ?
OC1 C2 OC1 177.6(7) 5 6_554 ?
OC1 C2 OC1 103.99(16) 3 6_554 ?
OC1 C2 OC1 74.1(6) 2_554 6_554 ?
OC1 C2 OC1 74.1(6) 4_554 6_554 ?
C1 C2 Na2 103.5(3) 2_554 3_655 ?
OC2 C2 Na2 58.3(3) . 3_655 ?
OC2 C2 Na2 61.8(3) 5 3_655 ?
OC2 C2 Na2 162.9(9) 3 3_655 ?
C1 C2 Na2 76.5(3) . 3_655 ?
OC1 C2 Na2 60.6(3) . 3_655 ?
OC1 C2 Na2 57.6(3) 5 3_655 ?
OC1 C2 Na2 122.9(6) 3 3_655 ?
OC1 C2 Na2 119.0(4) 2_554 3_655 ?
OC1 C2 Na2 59.5(2) 4_554 3_655 ?
OC1 C2 Na2 121.8(4) 6_554 3_655 ?
C1 C2 Ca2 103.5(3) 2_554 3_655 ?
OC2 C2 Ca2 58.3(3) . 3_655 ?
OC2 C2 Ca2 61.8(3) 5 3_655 ?
OC2 C2 Ca2 162.9(9) 3 3_655 ?
C1 C2 Ca2 76.5(3) . 3_655 ?
OC1 C2 Ca2 60.6(3) . 3_655 ?
OC1 C2 Ca2 57.6(3) 5 3_655 ?
OC1 C2 Ca2 122.9(6) 3 3_655 ?
OC1 C2 Ca2 119.0(4) 2_554 3_655 ?
OC1 C2 Ca2 59.5(2) 4_554 3_655 ?
OC1 C2 Ca2 121.8(4) 6_554 3_655 ?
Na2 C2 Ca2 0.00(6) 3_655 3_655 ?
C1 C2 Na2 103.5(3) 2_554 1_445 ?
OC2 C2 Na2 162.9(9) . 1_445 ?
OC2 C2 Na2 58.3(3) 5 1_445 ?
OC2 C2 Na2 61.8(3) 3 1_445 ?
C1 C2 Na2 76.5(3) . 1_445 ?
OC1 C2 Na2 122.9(6) . 1_445 ?
OC1 C2 Na2 60.6(3) 5 1_445 ?
OC1 C2 Na2 57.6(3) 3 1_445 ?
OC1 C2 Na2 59.5(2) 2_554 1_445 ?
OC1 C2 Na2 121.8(4) 4_554 1_445 ?
OC1 C2 Na2 119.0(4) 6_554 1_445 ?
Na2 C2 Na2 114.7(2) 3_655 1_445 ?
Ca2 C2 Na2 114.7(2) 3_655 1_445 ?
C1 C2 Ca2 103.5(3) 2_554 1_445 ?
OC2 C2 Ca2 162.9(9) . 1_445 ?
OC2 C2 Ca2 58.3(3) 5 1_445 ?
OC2 C2 Ca2 61.8(3) 3 1_445 ?
C1 C2 Ca2 76.5(3) . 1_445 ?
OC1 C2 Ca2 122.9(6) . 1_445 ?
OC1 C2 Ca2 60.6(3) 5 1_445 ?
OC1 C2 Ca2 57.6(3) 3 1_445 ?
OC1 C2 Ca2 59.5(2) 2_554 1_445 ?
OC1 C2 Ca2 121.8(4) 4_554 1_445 ?
OC1 C2 Ca2 119.0(4) 6_554 1_445 ?
Na2 C2 Ca2 114.7(2) 3_655 1_445 ?
Ca2 C2 Ca2 114.7(2) 3_655 1_445 ?
Na2 C2 Ca2 0.00(8) 1_445 1_445 ?
C1 C2 Na2 103.5(3) 2_554 5_565 ?
OC2 C2 Na2 61.8(3) . 5_565 ?
OC2 C2 Na2 162.9(9) 5 5_565 ?
OC2 C2 Na2 58.3(3) 3 5_565 ?
C1 C2 Na2 76.5(3) . 5_565 ?
OC1 C2 Na2 57.6(3) . 5_565 ?
OC1 C2 Na2 122.9(6) 5 5_565 ?
OC1 C2 Na2 60.6(3) 3 5_565 ?
OC1 C2 Na2 121.8(4) 2_554 5_565 ?
OC1 C2 Na2 119.0(4) 4_554 5_565 ?
OC1 C2 Na2 59.5(2) 6_554 5_565 ?
Na2 C2 Na2 114.7(2) 3_655 5_565 ?
Ca2 C2 Na2 114.7(2) 3_655 5_565 ?
Na2 C2 Na2 114.7(2) 1_445 5_565 ?
Ca2 C2 Na2 114.7(2) 1_445 5_565 ?
C1 C2 Ca2 103.5(3) 2_554 5_565 ?
OC2 C2 Ca2 61.8(3) . 5_565 ?
OC2 C2 Ca2 162.9(9) 5 5_565 ?
OC2 C2 Ca2 58.3(3) 3 5_565 ?
C1 C2 Ca2 76.5(3) . 5_565 ?
OC1 C2 Ca2 57.6(3) . 5_565 ?
OC1 C2 Ca2 122.9(6) 5 5_565 ?
OC1 C2 Ca2 60.6(3) 3 5_565 ?
OC1 C2 Ca2 121.8(4) 2_554 5_565 ?
OC1 C2 Ca2 119.0(4) 4_554 5_565 ?
OC1 C2 Ca2 59.5(2) 6_554 5_565 ?
Na2 C2 Ca2 114.7(2) 3_655 5_565 ?
Ca2 C2 Ca2 114.7(2) 3_655 5_565 ?
Na2 C2 Ca2 114.7(2) 1_445 5_565 ?
Ca2 C2 Ca2 114.7(2) 1_445 5_565 ?
Na2 C2 Ca2 0.00(3) 5_565 5_565 ?
OC1 OC2 C2 92.6(7) . . ?
OC1 OC2 C1 44.9(6) . . ?
C2 OC2 C1 47.8(7) . . ?
OC1 OC2 C1 133.4(7) . 2_554 ?
C2 OC2 C1 41.0(6) . 2_554 ?
C1 OC2 C1 88.83(17) . 2_554 ?
OC1 OC2 Ca2 80.4(6) . 3_655 ?
C2 OC2 Ca2 93.8(3) . 3_655 ?
C1 OC2 Ca2 82.4(2) . 3_655 ?
C1 OC2 Ca2 101.9(3) 2_554 3_655 ?
OC1 OC2 Na2 80.4(6) . 3_655 ?
C2 OC2 Na2 93.8(3) . 3_655 ?
C1 OC2 Na2 82.4(2) . 3_655 ?
C1 OC2 Na2 101.9(3) 2_554 3_655 ?
Ca2 OC2 Na2 0.00(8) 3_655 3_655 ?
OC1 OC2 Na2 145.0(4) . 2_664 ?
C2 OC2 Na2 121.8(7) . 2_664 ?
C1 OC2 Na2 169.5(5) . 2_664 ?
C1 OC2 Na2 80.8(5) 2_554 2_664 ?
Ca2 OC2 Na2 101.7(2) 3_655 2_664 ?
Na2 OC2 Na2 101.7(2) 3_655 2_664 ?
OC1 OC2 Ca2 145.0(4) . 2_664 ?
C2 OC2 Ca2 121.8(7) . 2_664 ?
C1 OC2 Ca2 169.5(5) . 2_664 ?
C1 OC2 Ca2 80.8(5) 2_554 2_664 ?
Ca2 OC2 Ca2 101.7(2) 3_655 2_664 ?
Na2 OC2 Ca2 101.7(2) 3_655 2_664 ?
Na2 OC2 Ca2 0.00(7) 2_664 2_664 ?
OC1 OC2 Na2 72.1(6) . 5_565 ?
C2 OC2 Na2 90.2(3) . 5_565 ?
C1 OC2 Na2 80.1(2) . 5_565 ?
C1 OC2 Na2 99.0(3) 2_554 5_565 ?
Ca2 OC2 Na2 152.4(3) 3_655 5_565 ?
Na2 OC2 Na2 152.4(3) 3_655 5_565 ?
Na2 OC2 Na2 99.3(2) 2_664 5_565 ?
Ca2 OC2 Na2 99.3(2) 2_664 5_565 ?
OC1 OC2 Ca2 72.1(6) . 5_565 ?
C2 OC2 Ca2 90.2(3) . 5_565 ?
C1 OC2 Ca2 80.1(2) . 5_565 ?
C1 OC2 Ca2 99.0(3) 2_554 5_565 ?
Ca2 OC2 Ca2 152.4(3) 3_655 5_565 ?
Na2 OC2 Ca2 152.4(3) 3_655 5_565 ?
Na2 OC2 Ca2 99.3(2) 2_664 5_565 ?
Ca2 OC2 Ca2 99.3(2) 2_664 5_565 ?
Na2 OC2 Ca2 0.000(15) 5_565 5_565 ?
OW OW OW 60.000(5) 5_565 3_665 ?
OW OW Na1 78.27(14) 5_565 2_665 ?
OW OW Na1 78.27(15) 3_665 2_665 ?
OW OW Na1 80.54(11) 5_565 2_664 ?
OW OW Na1 80.54(11) 3_665 2_664 ?
Na1 OW Na1 155.5(3) 2_665 2_664 ?
 
_diffrn_measured_fraction_theta_max    0.958
_diffrn_reflns_theta_full              34.98
_diffrn_measured_fraction_theta_full   0.958
_refine_diff_density_max    0.769
_refine_diff_density_min   -0.546
_refine_diff_density_rms    0.133
