 
data_canhp-p27d-rcut4
 
_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                    12.620(9)
_cell_length_b                    12.620(9)
_cell_length_c                    5.083(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 120.00
_cell_volume                      707.0(9)
_cell_formula_units_Z             1
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     2.479
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              517
_exptl_absorpt_coefficient_mu     0.873
_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             1545
_diffrn_reflns_av_R_equivalents   0.1068
_diffrn_reflns_av_sigmaI/netI     0.0957
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -6
_diffrn_reflns_limit_l_max        7
_diffrn_reflns_theta_min          3.73
_diffrn_reflns_theta_max          30.45
_reflns_number_total              685
_reflns_number_gt                 327
_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(5)
_refine_ls_number_reflns          685
_refine_ls_number_parameters      45
_refine_ls_number_restraints      3
_refine_ls_R_factor_all           0.1956
_refine_ls_R_factor_gt            0.0833
_refine_ls_wR_factor_ref          0.0925
_refine_ls_wR_factor_gt           0.0739
_refine_ls_goodness_of_fit_ref    1.096
_refine_ls_restrained_S_all       1.098
_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 0.0824(3) 0.4106(3) 0.7244(8) 0.0082(9) Uiso 1 1 d . . .
Al Al 0.3372(3) 0.4126(3) 0.7231(9) 0.0087(9) Uiso 1 1 d . . .
O1 O 0.2007(7) 0.4027(7) 0.6339(13) 0.013(2) Uiso 1 1 d . . .
O2 O 0.1140(6) 0.5520(7) 0.6980(16) 0.019(2) Uiso 1 1 d . . .
O3 O 0.0462(8) 0.3590(8) 0.0204(15) 0.012(3) Uiso 1 1 d . . .
O4 O 0.3199(8) 0.3517(7) 0.0364(14) 0.007(2) Uiso 1 1 d . . .
Na1 Na 0.6667 0.3333 0.1082(15) 0.038(3) Uiso 0.96 3 d SP . .
Na2 Na 0.8746(4) 0.7519(4) 0.7673(5) 0.0270(13) Uiso 0.854 1 d P . .
Ca2 Ca 0.8746(4) 0.7519(4) 0.7673(5) 0.0270(13) Uiso 0.146 1 d P . .
C1 C 0.0000 0.0000 0.909(11) 0.006(9) Uiso 0.421 3 d SPD . .
OC1 O 0.058(2) 0.1182(8) 0.881(6) 0.038(5) Uiso 0.421 1 d PD . .
C2 C 0.0000 0.0000 0.652(9) 0.006(9) Uiso 0.459 3 d SPD . .
OC2 O 0.0619(18) 0.1190(5) 0.662(4) 0.038(5) Uiso 0.459 1 d PD . .
OW O 0.316(4) 0.617(2) 0.173(4) 0.039(9) Uiso 0.33 1 d P . .
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Si O3 1.612(8) 1_556 ?
Si O1 1.613(9) . ?
Si O2 1.627(8) . ?
Si O4 1.628(8) 6 ?
Si Ca2 3.222(6) 5_565 ?
Si Na2 3.222(6) 5_565 ?
Si Na1 3.254(4) 2_665 ?
Si Na2 3.319(6) 2_664 ?
Si Ca2 3.319(6) 2_664 ?
Si Ca2 3.637(5) 2_665 ?
Al O2 1.701(8) 3_665 ?
Al O1 1.725(8) . ?
Al O4 1.734(8) 1_556 ?
Al O3 1.752(9) 4 ?
Al Ca2 3.254(6) 3_655 ?
Al Na2 3.254(6) 3_655 ?
Al Na1 3.284(5) 2_665 ?
Al Na2 3.357(6) 2_664 ?
Al Ca2 3.357(6) 2_664 ?
Al Ca2 3.682(6) 2_665 ?
O1 Ca2 2.515(8) 2_664 ?
O1 Na2 2.515(8) 2_664 ?
O1 Na1 2.888(8) 2_665 ?
O2 Al 1.701(8) 5_565 ?
O2 Na1 2.441(7) 2_665 ?
O3 Si 1.612(8) 1_554 ?
O3 Al 1.752(9) 6_554 ?
O3 Ca2 2.436(9) 2_664 ?
O3 Na2 2.436(9) 2_664 ?
O3 Ca2 2.933(10) 5_564 ?
O3 Na2 2.933(10) 5_564 ?
O4 Si 1.628(8) 4_554 ?
O4 Al 1.734(8) 1_554 ?
O4 Ca2 2.429(9) 2_664 ?
O4 Na2 2.429(9) 2_664 ?
O4 Ca2 2.903(9) 3_654 ?
O4 Na2 2.903(9) 3_654 ?
Na1 OW 2.28(2) 6_654 ?
Na1 OW 2.28(2) 4_554 ?
Na1 OW 2.28(2) 2_664 ?
Na1 O2 2.441(7) 6_654 ?
Na1 O2 2.441(7) 2_664 ?
Na1 O2 2.441(7) 4_554 ?
Na1 O1 2.888(8) 6_654 ?
Na1 O1 2.888(8) 2_664 ?
Na1 O1 2.888(8) 4_554 ?
Na1 OW 2.92(2) 6_655 ?
Na1 OW 2.92(2) 2_665 ?
Na1 OW 2.92(2) 4 ?
Na1 Si 3.254(4) 6_654 ?
Na1 Si 3.254(4) 2_664 ?
Na1 Si 3.254(4) 4_554 ?
Na1 Al 3.284(5) 6_654 ?
Na1 Al 3.284(5) 4_554 ?
Na1 Al 3.284(5) 2_664 ?
Na2 OC2 2.39(2) 5_665 ?
Na2 OC1 2.40(3) 3_665 ?
Na2 OC1 2.42(3) 2_664 ?
Na2 O4 2.429(9) 2_665 ?
Na2 OC2 2.43(2) 3_665 ?
Na2 O3 2.436(9) 2_665 ?
Na2 OC1 2.44(3) 5_665 ?
Na2 OC2 2.454(17) 2_665 ?
Na2 O1 2.515(8) 2_665 ?
Na2 C2 2.774(10) 1_665 ?
Na2 C1 2.805(15) 1_665 ?
Na2 O4 2.903(9) 5_666 ?
Na2 O3 2.933(10) 3_666 ?
Na2 Si 3.222(6) 3_665 ?
Na2 Al 3.254(6) 5_665 ?
Na2 Si 3.319(6) 2_665 ?
Na2 Al 3.357(6) 2_665 ?
Na2 Na2 3.717(4) 6_655 ?
Na2 Ca2 3.717(4) 6_655 ?
Na2 Ca2 3.717(4) 4_565 ?
C1 C2 1.24(6) 2 ?
C1 OC1 1.300(5) . ?
C1 OC1 1.300(5) 3 ?
C1 OC1 1.300(5) 5 ?
C1 C2 1.30(6) . ?
C1 OC2 1.81(4) 3 ?
C1 OC2 1.81(4) . ?
C1 OC2 1.81(4) 5 ?
C1 OC2 1.83(4) 4 ?
C1 OC2 1.83(4) 6 ?
C1 OC2 1.83(4) 2 ?
C1 Ca2 2.805(14) 1_445 ?
C1 Na2 2.805(14) 1_445 ?
C1 Na2 2.805(14) 3_655 ?
C1 Ca2 2.805(14) 3_655 ?
C1 Na2 2.805(14) 5_565 ?
C1 Ca2 2.805(14) 5_565 ?
OC1 OC2 1.11(3) . ?
OC1 C2 1.74(4) . ?
OC1 C2 1.89(4) 2 ?
OC1 Ca2 2.40(3) 5_565 ?
OC1 Na2 2.40(3) 5_565 ?
OC1 Na2 2.42(3) 2_665 ?
OC1 Ca2 2.42(3) 2_665 ?
OC1 Ca2 2.44(3) 3_655 ?
OC1 Na2 2.44(3) 3_655 ?
C2 C1 1.24(6) 2_554 ?
C2 OC2 1.302(5) . ?
C2 OC2 1.302(5) 3 ?
C2 OC2 1.302(5) 5 ?
C2 OC1 1.74(4) 5 ?
C2 OC1 1.74(4) 3 ?
C2 OC1 1.89(4) 2_554 ?
C2 OC1 1.89(4) 6_554 ?
C2 OC1 1.89(4) 4_554 ?
C2 Na2 2.774(10) 1_445 ?
C2 Ca2 2.774(10) 1_445 ?
C2 Ca2 2.774(10) 3_655 ?
C2 Na2 2.774(10) 3_655 ?
C2 Ca2 2.774(10) 5_565 ?
C2 Na2 2.774(10) 5_565 ?
OC2 C1 1.83(4) 2_554 ?
OC2 Ca2 2.39(2) 3_655 ?
OC2 Na2 2.39(2) 3_655 ?
OC2 Ca2 2.43(2) 5_565 ?
OC2 Na2 2.43(2) 5_565 ?
OC2 Na2 2.454(17) 2_664 ?
OC2 Ca2 2.454(17) 2_664 ?
OW OW 0.95(4) 5_565 ?
OW OW 0.95(4) 3_665 ?
OW Na1 2.28(2) 2_665 ?
OW Na1 2.92(2) 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
O3 Si O1 109.0(5) 1_556 . ?
O3 Si O2 112.6(5) 1_556 . ?
O1 Si O2 108.5(5) . . ?
O3 Si O4 107.0(5) 1_556 6 ?
O1 Si O4 108.1(4) . 6 ?
O2 Si O4 111.6(4) . 6 ?
O3 Si Ca2 65.1(3) 1_556 5_565 ?
O1 Si Ca2 101.6(3) . 5_565 ?
O2 Si Ca2 148.2(3) . 5_565 ?
O4 Si Ca2 47.2(3) 6 5_565 ?
O3 Si Na2 65.1(3) 1_556 5_565 ?
O1 Si Na2 101.6(3) . 5_565 ?
O2 Si Na2 148.2(3) . 5_565 ?
O4 Si Na2 47.2(3) 6 5_565 ?
Ca2 Si Na2 0.00(17) 5_565 5_565 ?
O3 Si Na1 120.6(4) 1_556 2_665 ?
O1 Si Na1 62.5(3) . 2_665 ?
O2 Si Na1 46.6(3) . 2_665 ?
O4 Si Na1 132.2(4) 6 2_665 ?
Ca2 Si Na1 163.91(15) 5_565 2_665 ?
Na2 Si Na1 163.91(15) 5_565 2_665 ?
O3 Si Na2 120.3(4) 1_556 2_664 ?
O1 Si Na2 47.1(3) . 2_664 ?
O2 Si Na2 126.4(4) . 2_664 ?
O4 Si Na2 61.0(3) 6 2_664 ?
Ca2 Si Na2 69.23(14) 5_565 2_664 ?
Na2 Si Na2 69.23(14) 5_565 2_664 ?
Na1 Si Na2 96.18(16) 2_665 2_664 ?
O3 Si Ca2 120.3(4) 1_556 2_664 ?
O1 Si Ca2 47.1(3) . 2_664 ?
O2 Si Ca2 126.4(4) . 2_664 ?
O4 Si Ca2 61.0(3) 6 2_664 ?
Ca2 Si Ca2 69.23(14) 5_565 2_664 ?
Na2 Si Ca2 69.23(14) 5_565 2_664 ?
Na1 Si Ca2 96.18(16) 2_665 2_664 ?
Na2 Si Ca2 0.00(14) 2_664 2_664 ?
O3 Si Ca2 32.5(3) 1_556 2_665 ?
O1 Si Ca2 77.2(3) . 2_665 ?
O2 Si Ca2 131.0(4) . 2_665 ?
O4 Si Ca2 112.2(4) 6 2_665 ?
Ca2 Si Ca2 65.29(12) 5_565 2_665 ?
Na2 Si Ca2 65.29(12) 5_565 2_665 ?
Na1 Si Ca2 110.60(16) 2_665 2_665 ?
Na2 Si Ca2 93.78(14) 2_664 2_665 ?
Ca2 Si Ca2 93.78(14) 2_664 2_665 ?
O2 Al O1 107.3(4) 3_665 . ?
O2 Al O4 114.3(5) 3_665 1_556 ?
O1 Al O4 108.0(4) . 1_556 ?
O2 Al O3 114.5(4) 3_665 4 ?
O1 Al O3 107.7(4) . 4 ?
O4 Al O3 104.6(5) 1_556 4 ?
O2 Al Ca2 152.0(3) 3_665 3_655 ?
O1 Al Ca2 99.5(3) . 3_655 ?
O4 Al Ca2 62.8(3) 1_556 3_655 ?
O3 Al Ca2 47.4(3) 4 3_655 ?
O2 Al Na2 152.0(3) 3_665 3_655 ?
O1 Al Na2 99.5(3) . 3_655 ?
O4 Al Na2 62.8(3) 1_556 3_655 ?
O3 Al Na2 47.4(3) 4 3_655 ?
Ca2 Al Na2 0.0 3_655 3_655 ?
O2 Al Na1 46.3(2) 3_665 2_665 ?
O1 Al Na1 61.4(3) . 2_665 ?
O4 Al Na1 122.4(3) 1_556 2_665 ?
O3 Al Na1 133.0(4) 4 2_665 ?
Ca2 Al Na1 160.88(14) 3_655 2_665 ?
Na2 Al Na1 160.88(14) 3_655 2_665 ?
O2 Al Na2 126.4(4) 3_665 2_664 ?
O1 Al Na2 46.9(3) . 2_664 ?
O4 Al Na2 118.4(3) 1_556 2_664 ?
O3 Al Na2 60.8(3) 4 2_664 ?
Ca2 Al Na2 68.40(14) 3_655 2_664 ?
Na2 Al Na2 68.40(14) 3_655 2_664 ?
Na1 Al Na2 94.88(15) 2_665 2_664 ?
O2 Al Ca2 126.4(4) 3_665 2_664 ?
O1 Al Ca2 46.9(3) . 2_664 ?
O4 Al Ca2 118.4(3) 1_556 2_664 ?
O3 Al Ca2 60.8(3) 4 2_664 ?
Ca2 Al Ca2 68.40(14) 3_655 2_664 ?
Na2 Al Ca2 68.40(14) 3_655 2_664 ?
Na1 Al Ca2 94.88(15) 2_665 2_664 ?
Na2 Al Ca2 0.0(3) 2_664 2_664 ?
O2 Al Ca2 130.1(4) 3_665 2_665 ?
O1 Al Ca2 74.9(3) . 2_665 ?
O4 Al Ca2 33.4(3) 1_556 2_665 ?
O3 Al Ca2 111.6(4) 4 2_665 ?
Ca2 Al Ca2 64.46(12) 3_655 2_665 ?
Na2 Al Ca2 64.46(12) 3_655 2_665 ?
Na1 Al Ca2 108.84(17) 2_665 2_665 ?
Na2 Al Ca2 92.34(14) 2_664 2_665 ?
Ca2 Al Ca2 92.34(14) 2_664 2_665 ?
Si O1 Al 147.4(4) . . ?
Si O1 Ca2 104.9(4) . 2_664 ?
Al O1 Ca2 103.1(4) . 2_664 ?
Si O1 Na2 104.9(4) . 2_664 ?
Al O1 Na2 103.1(4) . 2_664 ?
Ca2 O1 Na2 0.00(18) 2_664 2_664 ?
Si O1 Na1 87.8(4) . 2_665 ?
Al O1 Na1 86.9(3) . 2_665 ?
Ca2 O1 Na1 129.6(3) 2_664 2_665 ?
Na2 O1 Na1 129.6(3) 2_664 2_665 ?
Si O2 Al 151.8(5) . 5_565 ?
Si O2 Na1 104.4(4) . 2_665 ?
Al O2 Na1 103.5(3) 5_565 2_665 ?
Si O3 Al 131.4(6) 1_554 6_554 ?
Si O3 Ca2 126.7(5) 1_554 2_664 ?
Al O3 Ca2 100.7(4) 6_554 2_664 ?
Si O3 Na2 126.7(5) 1_554 2_664 ?
Al O3 Na2 100.7(4) 6_554 2_664 ?
Ca2 O3 Na2 0.00(17) 2_664 2_664 ?
Si O3 Ca2 85.0(3) 1_554 5_564 ?
Al O3 Ca2 87.8(3) 6_554 5_564 ?
Ca2 O3 Ca2 87.1(3) 2_664 5_564 ?
Na2 O3 Ca2 87.1(3) 2_664 5_564 ?
Si O3 Na2 85.0(3) 1_554 5_564 ?
Al O3 Na2 87.8(3) 6_554 5_564 ?
Ca2 O3 Na2 87.1(3) 2_664 5_564 ?
Na2 O3 Na2 87.1(3) 2_664 5_564 ?
Ca2 O3 Na2 0.0(3) 5_564 5_564 ?
Si O4 Al 132.5(6) 4_554 1_554 ?
Si O4 Ca2 103.4(4) 4_554 2_664 ?
Al O4 Ca2 123.5(4) 1_554 2_664 ?
Si O4 Na2 103.4(4) 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 89.6(3) 4_554 3_654 ?
Al O4 Ca2 85.2(3) 1_554 3_654 ?
Ca2 O4 Ca2 87.9(3) 2_664 3_654 ?
Na2 O4 Ca2 87.9(3) 2_664 3_654 ?
Si O4 Na2 89.6(3) 4_554 3_654 ?
Al O4 Na2 85.2(3) 1_554 3_654 ?
Ca2 O4 Na2 87.9(3) 2_664 3_654 ?
Na2 O4 Na2 87.9(3) 2_664 3_654 ?
Ca2 O4 Na2 0.00(19) 3_654 3_654 ?
OW Na1 OW 24.0(9) 6_654 4_554 ?
OW Na1 OW 24.0(9) 6_654 2_664 ?
OW Na1 OW 24.0(9) 4_554 2_664 ?
OW Na1 O2 95.3(12) 6_654 6_654 ?
OW Na1 O2 92.1(10) 4_554 6_654 ?
OW Na1 O2 114.5(6) 2_664 6_654 ?
OW Na1 O2 92.1(10) 6_654 2_664 ?
OW Na1 O2 114.5(6) 4_554 2_664 ?
OW Na1 O2 95.3(12) 2_664 2_664 ?
O2 Na1 O2 116.59(14) 6_654 2_664 ?
OW Na1 O2 114.5(6) 6_654 4_554 ?
OW Na1 O2 95.3(12) 4_554 4_554 ?
OW Na1 O2 92.1(10) 2_664 4_554 ?
O2 Na1 O2 116.59(14) 6_654 4_554 ?
O2 Na1 O2 116.59(14) 2_664 4_554 ?
OW Na1 O1 78.9(6) 6_654 6_654 ?
OW Na1 O1 97.3(12) 4_554 6_654 ?
OW Na1 O1 101.4(10) 2_664 6_654 ?
O2 Na1 O1 58.4(2) 6_654 6_654 ?
O2 Na1 O1 61.7(2) 2_664 6_654 ?
O2 Na1 O1 166.5(4) 4_554 6_654 ?
OW Na1 O1 97.3(12) 6_654 2_664 ?
OW Na1 O1 101.4(10) 4_554 2_664 ?
OW Na1 O1 78.9(6) 2_664 2_664 ?
O2 Na1 O1 166.5(4) 6_654 2_664 ?
O2 Na1 O1 58.4(2) 2_664 2_664 ?
O2 Na1 O1 61.7(2) 4_554 2_664 ?
O1 Na1 O1 119.80(3) 6_654 2_664 ?
OW Na1 O1 101.4(10) 6_654 4_554 ?
OW Na1 O1 78.9(6) 4_554 4_554 ?
OW Na1 O1 97.3(12) 2_664 4_554 ?
O2 Na1 O1 61.7(2) 6_654 4_554 ?
O2 Na1 O1 166.5(4) 2_664 4_554 ?
O2 Na1 O1 58.4(2) 4_554 4_554 ?
O1 Na1 O1 119.80(3) 6_654 4_554 ?
O1 Na1 O1 119.80(3) 2_664 4_554 ?
OW Na1 OW 155.3(9) 6_654 6_655 ?
OW Na1 OW 167.4(5) 4_554 6_655 ?
OW Na1 OW 167.4(5) 2_664 6_655 ?
O2 Na1 OW 75.4(9) 6_654 6_655 ?
O2 Na1 OW 72.7(8) 2_664 6_655 ?
O2 Na1 OW 90.0(5) 4_554 6_655 ?
O1 Na1 OW 76.7(5) 6_654 6_655 ?
O1 Na1 OW 91.2(9) 2_664 6_655 ?
O1 Na1 OW 94.3(8) 4_554 6_655 ?
OW Na1 OW 167.4(5) 6_654 2_665 ?
OW Na1 OW 167.4(5) 4_554 2_665 ?
OW Na1 OW 155.3(9) 2_664 2_665 ?
O2 Na1 OW 90.0(5) 6_654 2_665 ?
O2 Na1 OW 75.4(9) 2_664 2_665 ?
O2 Na1 OW 72.7(8) 4_554 2_665 ?
O1 Na1 OW 94.3(8) 6_654 2_665 ?
O1 Na1 OW 76.7(5) 2_664 2_665 ?
O1 Na1 OW 91.2(9) 4_554 2_665 ?
OW Na1 OW 18.7(7) 6_655 2_665 ?
OW Na1 OW 167.4(5) 6_654 4 ?
OW Na1 OW 155.3(9) 4_554 4 ?
OW Na1 OW 167.4(5) 2_664 4 ?
O2 Na1 OW 72.7(8) 6_654 4 ?
O2 Na1 OW 90.0(5) 2_664 4 ?
O2 Na1 OW 75.4(9) 4_554 4 ?
O1 Na1 OW 91.2(9) 6_654 4 ?
O1 Na1 OW 94.3(8) 2_664 4 ?
O1 Na1 OW 76.7(5) 4_554 4 ?
OW Na1 OW 18.7(7) 6_655 4 ?
OW Na1 OW 18.7(7) 2_665 4 ?
OW Na1 Si 89.5(9) 6_654 6_654 ?
OW Na1 Si 98.1(12) 4_554 6_654 ?
OW Na1 Si 113.3(7) 2_664 6_654 ?
O2 Na1 Si 28.96(19) 6_654 6_654 ?
O2 Na1 Si 88.6(2) 2_664 6_654 ?
O2 Na1 Si 143.0(2) 4_554 6_654 ?
O1 Na1 Si 29.68(17) 6_654 6_654 ?
O1 Na1 Si 146.3(2) 2_664 6_654 ?
O1 Na1 Si 90.68(17) 4_554 6_654 ?
OW Na1 Si 71.2(7) 6_655 6_654 ?
OW Na1 Si 89.6(5) 2_665 6_654 ?
OW Na1 Si 78.1(9) 4 6_654 ?
OW Na1 Si 98.1(12) 6_654 2_664 ?
OW Na1 Si 113.3(7) 4_554 2_664 ?
OW Na1 Si 89.5(9) 2_664 2_664 ?
O2 Na1 Si 143.0(2) 6_654 2_664 ?
O2 Na1 Si 28.96(19) 2_664 2_664 ?
O2 Na1 Si 88.6(2) 4_554 2_664 ?
O1 Na1 Si 90.68(17) 6_654 2_664 ?
O1 Na1 Si 29.68(17) 2_664 2_664 ?
O1 Na1 Si 146.3(2) 4_554 2_664 ?
OW Na1 Si 78.1(10) 6_655 2_664 ?
OW Na1 Si 71.2(7) 2_665 2_664 ?
OW Na1 Si 89.6(5) 4 2_664 ?
Si Na1 Si 116.78(9) 6_654 2_664 ?
OW Na1 Si 113.3(7) 6_654 4_554 ?
OW Na1 Si 89.5(9) 4_554 4_554 ?
OW Na1 Si 98.1(12) 2_664 4_554 ?
O2 Na1 Si 88.6(2) 6_654 4_554 ?
O2 Na1 Si 143.0(2) 2_664 4_554 ?
O2 Na1 Si 28.96(19) 4_554 4_554 ?
O1 Na1 Si 146.3(2) 6_654 4_554 ?
O1 Na1 Si 90.68(17) 2_664 4_554 ?
O1 Na1 Si 29.68(17) 4_554 4_554 ?
OW Na1 Si 89.6(5) 6_655 4_554 ?
OW Na1 Si 78.1(10) 2_665 4_554 ?
OW Na1 Si 71.2(7) 4 4_554 ?
Si Na1 Si 116.78(9) 6_654 4_554 ?
Si Na1 Si 116.78(9) 2_664 4_554 ?
OW Na1 Al 87.3(7) 6_654 6_654 ?
OW Na1 Al 110.9(9) 4_554 6_654 ?
OW Na1 Al 102.0(12) 2_664 6_654 ?
O2 Na1 Al 87.4(2) 6_654 6_654 ?
O2 Na1 Al 30.24(19) 2_664 6_654 ?
O2 Na1 Al 144.1(2) 4_554 6_654 ?
O1 Na1 Al 31.64(17) 6_654 6_654 ?
O1 Na1 Al 88.63(17) 2_664 6_654 ?
O1 Na1 Al 148.3(2) 4_554 6_654 ?
OW Na1 Al 69.7(5) 6_655 6_654 ?
OW Na1 Al 81.6(9) 2_665 6_654 ?
OW Na1 Al 88.3(7) 4 6_654 ?
Si Na1 Al 58.69(9) 6_654 6_654 ?
Si Na1 Al 59.16(9) 2_664 6_654 ?
Si Na1 Al 159.3(3) 4_554 6_654 ?
OW Na1 Al 102.0(12) 6_654 4_554 ?
OW Na1 Al 87.3(7) 4_554 4_554 ?
OW Na1 Al 110.9(9) 2_664 4_554 ?
O2 Na1 Al 30.24(19) 6_654 4_554 ?
O2 Na1 Al 144.1(2) 2_664 4_554 ?
O2 Na1 Al 87.4(2) 4_554 4_554 ?
O1 Na1 Al 88.63(17) 6_654 4_554 ?
O1 Na1 Al 148.3(2) 2_664 4_554 ?
O1 Na1 Al 31.64(17) 4_554 4_554 ?
OW Na1 Al 81.6(10) 6_655 4_554 ?
OW Na1 Al 88.3(7) 2_665 4_554 ?
OW Na1 Al 69.7(5) 4 4_554 ?
Si Na1 Al 59.16(9) 6_654 4_554 ?
Si Na1 Al 159.3(3) 2_664 4_554 ?
Si Na1 Al 58.69(9) 4_554 4_554 ?
Al Na1 Al 116.91(9) 6_654 4_554 ?
OW Na1 Al 110.9(9) 6_654 2_664 ?
OW Na1 Al 102.0(12) 4_554 2_664 ?
OW Na1 Al 87.3(7) 2_664 2_664 ?
O2 Na1 Al 144.1(2) 6_654 2_664 ?
O2 Na1 Al 87.4(2) 2_664 2_664 ?
O2 Na1 Al 30.24(19) 4_554 2_664 ?
O1 Na1 Al 148.3(2) 6_654 2_664 ?
O1 Na1 Al 31.64(17) 2_664 2_664 ?
O1 Na1 Al 88.63(17) 4_554 2_664 ?
OW Na1 Al 88.3(7) 6_655 2_664 ?
OW Na1 Al 69.7(5) 2_665 2_664 ?
OW Na1 Al 81.6(9) 4 2_664 ?
Si Na1 Al 159.3(3) 6_654 2_664 ?
Si Na1 Al 58.69(9) 2_664 2_664 ?
Si Na1 Al 59.16(9) 4_554 2_664 ?
Al Na1 Al 116.91(9) 6_654 2_664 ?
Al Na1 Al 116.91(9) 4_554 2_664 ?
OC2 Na2 OC1 62.6(4) 5_665 3_665 ?
OC2 Na2 OC1 46.7(6) 5_665 2_664 ?
OC1 Na2 OC1 72.5(6) 3_665 2_664 ?
OC2 Na2 O4 129.8(5) 5_665 2_665 ?
OC1 Na2 O4 100.2(4) 3_665 2_665 ?
OC1 Na2 O4 83.7(6) 2_664 2_665 ?
OC2 Na2 OC2 55.8(3) 5_665 3_665 ?
OC1 Na2 OC2 26.7(6) 3_665 3_665 ?
OC1 Na2 OC2 47.5(6) 2_664 3_665 ?
O4 Na2 OC2 87.2(4) 2_665 3_665 ?
OC2 Na2 O3 88.8(4) 5_665 2_665 ?
OC1 Na2 O3 150.4(6) 3_665 2_665 ?
OC1 Na2 O3 82.3(6) 2_664 2_665 ?
O4 Na2 O3 92.1(3) 2_665 2_665 ?
OC2 Na2 O3 129.6(5) 3_665 2_665 ?
OC2 Na2 OC1 26.7(6) 5_665 5_665 ?
OC1 Na2 OC1 55.1(4) 3_665 5_665 ?
OC1 Na2 OC1 71.8(7) 2_664 5_665 ?
O4 Na2 OC1 149.2(6) 2_665 5_665 ?
OC2 Na2 OC1 62.5(4) 3_665 5_665 ?
O3 Na2 OC1 102.7(4) 2_665 5_665 ?
OC2 Na2 OC2 72.3(5) 5_665 2_665 ?
OC1 Na2 OC2 46.2(7) 3_665 2_665 ?
OC1 Na2 OC2 109.0(4) 2_664 2_665 ?
O4 Na2 OC2 131.3(6) 2_665 2_665 ?
OC2 Na2 OC2 71.5(5) 3_665 2_665 ?
O3 Na2 OC2 135.3(6) 2_665 2_665 ?
OC1 Na2 OC2 47.1(7) 5_665 2_665 ?
OC2 Na2 O1 137.2(5) 5_665 2_665 ?
OC1 Na2 O1 113.6(7) 3_665 2_665 ?
OC1 Na2 O1 173.6(5) 2_664 2_665 ?
O4 Na2 O1 93.0(3) 2_665 2_665 ?
OC2 Na2 O1 138.1(5) 3_665 2_665 ?
O3 Na2 O1 92.3(3) 2_665 2_665 ?
OC1 Na2 O1 113.0(7) 5_665 2_665 ?
OC2 Na2 O1 77.3(3) 2_665 2_665 ?
OC2 Na2 C2 27.95(17) 5_665 1_665 ?
OC1 Na2 C2 38.4(8) 3_665 1_665 ?
OC1 Na2 C2 41.9(9) 2_664 1_665 ?
O4 Na2 C2 111.0(6) 2_665 1_665 ?
OC2 Na2 C2 27.98(16) 3_665 1_665 ?
O3 Na2 C2 111.9(6) 2_665 1_665 ?
OC1 Na2 C2 38.3(8) 5_665 1_665 ?
OC2 Na2 C2 67.1(10) 2_665 1_665 ?
O1 Na2 C2 144.4(9) 2_665 1_665 ?
OC2 Na2 C1 39.7(8) 5_665 1_665 ?
OC1 Na2 C1 27.5(2) 3_665 1_665 ?
OC1 Na2 C1 69.0(11) 2_664 1_665 ?
O4 Na2 C1 125.4(5) 2_665 1_665 ?
OC2 Na2 C1 39.5(8) 3_665 1_665 ?
O3 Na2 C1 127.5(6) 2_665 1_665 ?
OC1 Na2 C1 27.6(2) 5_665 1_665 ?
OC2 Na2 C1 40.1(11) 2_665 1_665 ?
O1 Na2 C1 117.4(11) 2_665 1_665 ?
C2 Na2 C1 27.0(13) 1_665 1_665 ?
OC2 Na2 O4 86.5(3) 5_665 5_666 ?
OC1 Na2 O4 120.1(5) 3_665 5_666 ?
OC1 Na2 O4 122.0(7) 2_664 5_666 ?
O4 Na2 O4 136.4(3) 2_665 5_666 ?
OC2 Na2 O4 136.4(3) 3_665 5_666 ?
O3 Na2 O4 61.5(3) 2_665 5_666 ?
OC1 Na2 O4 74.0(5) 5_665 5_666 ?
OC2 Na2 O4 77.0(5) 2_665 5_666 ?
O1 Na2 O4 57.4(2) 2_665 5_666 ?
C2 Na2 O4 111.0(4) 1_665 5_666 ?
C1 Na2 O4 97.8(6) 1_665 5_666 ?
OC2 Na2 O3 135.5(3) 5_665 3_666 ?
OC1 Na2 O3 72.9(5) 3_665 3_666 ?
OC1 Na2 O3 120.5(7) 2_664 3_666 ?
O4 Na2 O3 57.2(3) 2_665 3_666 ?
OC2 Na2 O3 84.4(3) 3_665 3_666 ?
O3 Na2 O3 135.2(3) 2_665 3_666 ?
OC1 Na2 O3 120.4(5) 5_665 3_666 ?
OC2 Na2 O3 77.0(5) 2_665 3_666 ?
O1 Na2 O3 61.5(2) 2_665 3_666 ?
C2 Na2 O3 109.5(4) 1_665 3_666 ?
C1 Na2 O3 97.2(6) 1_665 3_666 ?
O4 Na2 O3 117.08(19) 5_666 3_666 ?
OC2 Na2 Si 132.1(3) 5_665 3_665 ?
OC1 Na2 Si 79.1(2) 3_665 3_665 ?
OC1 Na2 Si 96.7(7) 2_664 3_665 ?
O4 Na2 Si 29.4(2) 2_665 3_665 ?
OC2 Na2 Si 76.98(18) 3_665 3_665 ?
O3 Na2 Si 120.0(3) 2_665 3_665 ?
OC1 Na2 Si 134.2(2) 5_665 3_665 ?
OC2 Na2 Si 101.9(5) 2_665 3_665 ?
O1 Na2 Si 83.0(2) 2_665 3_665 ?
C2 Na2 Si 104.92(18) 1_665 3_665 ?
C1 Na2 Si 106.62(14) 1_665 3_665 ?
O4 Na2 Si 139.9(2) 5_666 3_665 ?
O3 Na2 Si 29.90(17) 3_666 3_665 ?
OC2 Na2 Al 77.87(18) 5_665 5_665 ?
OC1 Na2 Al 135.0(2) 3_665 5_665 ?
OC1 Na2 Al 96.2(7) 2_664 5_665 ?
O4 Na2 Al 122.2(2) 2_665 5_665 ?
OC2 Na2 Al 133.0(3) 3_665 5_665 ?
O3 Na2 Al 31.9(2) 2_665 5_665 ?
OC1 Na2 Al 79.9(2) 5_665 5_665 ?
OC2 Na2 Al 103.5(5) 2_665 5_665 ?
O1 Na2 Al 80.8(2) 2_665 5_665 ?
C2 Na2 Al 105.78(18) 1_665 5_665 ?
C1 Na2 Al 107.52(14) 1_665 5_665 ?
O4 Na2 Al 32.07(17) 5_666 5_665 ?
O3 Na2 Al 141.4(2) 3_666 5_665 ?
Si Na2 Al 145.85(16) 3_665 5_665 ?
OC2 Na2 Si 112.9(3) 5_665 2_665 ?
OC1 Na2 Si 120.3(7) 3_665 2_665 ?
OC1 Na2 Si 151.1(7) 2_664 2_665 ?
O4 Na2 Si 116.1(2) 2_665 2_665 ?
OC2 Na2 Si 146.3(5) 3_665 2_665 ?
O3 Na2 Si 76.4(2) 2_665 2_665 ?
OC1 Na2 Si 93.9(6) 5_665 2_665 ?
OC2 Na2 Si 74.8(4) 2_665 2_665 ?
O1 Na2 Si 28.0(2) 2_665 2_665 ?
C2 Na2 Si 131.9(7) 1_665 2_665 ?
C1 Na2 Si 109.6(9) 1_665 2_665 ?
O4 Na2 Si 29.38(16) 5_666 2_665 ?
O3 Na2 Si 88.5(2) 3_666 2_665 ?
Si Na2 Si 110.84(14) 3_665 2_665 ?
Al Na2 Si 55.83(12) 5_665 2_665 ?
OC2 Na2 Al 147.2(5) 5_665 2_665 ?
OC1 Na2 Al 94.0(6) 3_665 2_665 ?
OC1 Na2 Al 151.5(7) 2_664 2_665 ?
O4 Na2 Al 73.9(2) 2_665 2_665 ?
OC2 Na2 Al 112.7(3) 3_665 2_665 ?
O3 Na2 Al 115.4(3) 2_665 2_665 ?
OC1 Na2 Al 121.3(7) 5_665 2_665 ?
OC2 Na2 Al 75.0(4) 2_665 2_665 ?
O1 Na2 Al 30.03(19) 2_665 2_665 ?
C2 Na2 Al 132.2(7) 1_665 2_665 ?
C1 Na2 Al 110.1(9) 1_665 2_665 ?
O4 Na2 Al 86.51(18) 5_666 2_665 ?
O3 Na2 Al 31.42(17) 3_666 2_665 ?
Si Na2 Al 55.51(12) 3_665 2_665 ?
Al Na2 Al 110.54(14) 5_665 2_665 ?
Si Na2 Al 57.36(11) 2_665 2_665 ?
OC2 Na2 Na2 63.0(4) 5_665 6_655 ?
OC1 Na2 Na2 79.4(4) 3_665 6_655 ?
OC1 Na2 Na2 109.6(5) 2_664 6_655 ?
O4 Na2 Na2 165.6(2) 2_665 6_655 ?
OC2 Na2 Na2 97.7(3) 3_665 6_655 ?
O3 Na2 Na2 95.1(2) 2_665 6_655 ?
OC1 Na2 Na2 40.0(6) 5_665 6_655 ?
OC2 Na2 Na2 40.2(5) 2_665 6_655 ?
O1 Na2 Na2 74.3(2) 2_665 6_655 ?
C2 Na2 Na2 77.7(7) 1_665 6_655 ?
C1 Na2 Na2 58.1(7) 1_665 6_655 ?
O4 Na2 Na2 40.78(18) 5_666 6_655 ?
O3 Na2 Na2 109.64(18) 3_666 6_655 ?
Si Na2 Na2 138.87(10) 3_665 6_655 ?
Al Na2 Na2 63.36(13) 5_665 6_655 ?
Si Na2 Na2 54.16(12) 2_665 6_655 ?
Al Na2 Na2 91.72(11) 2_665 6_655 ?
OC2 Na2 Ca2 63.0(4) 5_665 6_655 ?
OC1 Na2 Ca2 79.4(4) 3_665 6_655 ?
OC1 Na2 Ca2 109.6(5) 2_664 6_655 ?
O4 Na2 Ca2 165.6(2) 2_665 6_655 ?
OC2 Na2 Ca2 97.7(3) 3_665 6_655 ?
O3 Na2 Ca2 95.1(2) 2_665 6_655 ?
OC1 Na2 Ca2 40.0(6) 5_665 6_655 ?
OC2 Na2 Ca2 40.2(5) 2_665 6_655 ?
O1 Na2 Ca2 74.3(2) 2_665 6_655 ?
C2 Na2 Ca2 77.7(7) 1_665 6_655 ?
C1 Na2 Ca2 58.1(7) 1_665 6_655 ?
O4 Na2 Ca2 40.78(18) 5_666 6_655 ?
O3 Na2 Ca2 109.64(18) 3_666 6_655 ?
Si Na2 Ca2 138.87(10) 3_665 6_655 ?
Al Na2 Ca2 63.36(13) 5_665 6_655 ?
Si Na2 Ca2 54.16(12) 2_665 6_655 ?
Al Na2 Ca2 91.72(11) 2_665 6_655 ?
Na2 Na2 Ca2 0.00(6) 6_655 6_655 ?
OC2 Na2 Ca2 97.8(3) 5_665 4_565 ?
OC1 Na2 Ca2 39.8(6) 3_665 4_565 ?
OC1 Na2 Ca2 110.2(5) 2_664 4_565 ?
O4 Na2 Ca2 92.1(2) 2_665 4_565 ?
OC2 Na2 Ca2 62.7(4) 3_665 4_565 ?
O3 Na2 Ca2 167.2(2) 2_665 4_565 ?
OC1 Na2 Ca2 79.5(4) 5_665 4_565 ?
OC2 Na2 Ca2 39.2(5) 2_665 4_565 ?
O1 Na2 Ca2 75.4(2) 2_665 4_565 ?
C2 Na2 Ca2 77.7(7) 1_665 4_565 ?
C1 Na2 Ca2 58.1(7) 1_665 4_565 ?
O4 Na2 Ca2 107.83(17) 5_666 4_565 ?
O3 Na2 Ca2 40.89(18) 3_666 4_565 ?
Si Na2 Ca2 62.75(12) 3_665 4_565 ?
Al Na2 Ca2 139.18(11) 5_665 4_565 ?
Si Na2 Ca2 90.93(12) 2_665 4_565 ?
Al Na2 Ca2 54.48(12) 2_665 4_565 ?
Na2 Na2 Ca2 78.38(8) 6_655 4_565 ?
Ca2 Na2 Ca2 78.38(8) 6_655 4_565 ?
C2 C1 OC1 96(3) 2 . ?
C2 C1 OC1 96(3) 2 3 ?
OC1 C1 OC1 118.9(11) . 3 ?
C2 C1 OC1 96(3) 2 5 ?
OC1 C1 OC1 118.9(11) . 5 ?
OC1 C1 OC1 118.9(11) 3 5 ?
C2 C1 C2 180.000(8) 2 . ?
OC1 C1 C2 84(3) . . ?
OC1 C1 C2 84(3) 3 . ?
OC1 C1 C2 84(3) 5 . ?
C2 C1 OC2 133.9(13) 2 3 ?
OC1 C1 OC2 105(3) . 3 ?
OC1 C1 OC2 37.8(18) 3 3 ?
OC1 C1 OC2 108(3) 5 3 ?
C2 C1 OC2 46.1(13) . 3 ?
C2 C1 OC2 133.9(13) 2 . ?
OC1 C1 OC2 37.8(18) . . ?
OC1 C1 OC2 108(3) 3 . ?
OC1 C1 OC2 105(3) 5 . ?
C2 C1 OC2 46.1(13) . . ?
OC2 C1 OC2 77(2) 3 . ?
C2 C1 OC2 133.9(13) 2 5 ?
OC1 C1 OC2 108(3) . 5 ?
OC1 C1 OC2 105(3) 3 5 ?
OC1 C1 OC2 37.8(18) 5 5 ?
C2 C1 OC2 46.1(13) . 5 ?
OC2 C1 OC2 77(2) 3 5 ?
OC2 C1 OC2 77(2) . 5 ?
C2 C1 OC2 45.3(13) 2 4 ?
OC1 C1 OC2 75(2) . 4 ?
OC1 C1 OC2 141(4) 3 4 ?
OC1 C1 OC2 73(2) 5 4 ?
C2 C1 OC2 134.7(13) . 4 ?
OC2 C1 OC2 179(3) 3 4 ?
OC2 C1 OC2 103.43(19) . 4 ?
OC2 C1 OC2 103.43(18) 5 4 ?
C2 C1 OC2 45.3(13) 2 6 ?
OC1 C1 OC2 73(2) . 6 ?
OC1 C1 OC2 75(2) 3 6 ?
OC1 C1 OC2 141(4) 5 6 ?
C2 C1 OC2 134.7(13) . 6 ?
OC2 C1 OC2 103.43(18) 3 6 ?
OC2 C1 OC2 103.43(19) . 6 ?
OC2 C1 OC2 179(3) 5 6 ?
OC2 C1 OC2 76(2) 4 6 ?
C2 C1 OC2 45.3(13) 2 2 ?
OC1 C1 OC2 141(4) . 2 ?
OC1 C1 OC2 73(2) 3 2 ?
OC1 C1 OC2 75(2) 5 2 ?
C2 C1 OC2 134.7(13) . 2 ?
OC2 C1 OC2 103.43(19) 3 2 ?
OC2 C1 OC2 179(3) . 2 ?
OC2 C1 OC2 103.43(18) 5 2 ?
OC2 C1 OC2 76(2) 4 2 ?
OC2 C1 OC2 76(2) 6 2 ?
C2 C1 Ca2 104.8(11) 2 1_445 ?
OC1 C1 Ca2 159(4) . 1_445 ?
OC1 C1 Ca2 58.6(14) 3 1_445 ?
OC1 C1 Ca2 60.3(14) 5 1_445 ?
C2 C1 Ca2 75.2(11) . 1_445 ?
OC2 C1 Ca2 59.0(9) 3 1_445 ?
OC2 C1 Ca2 121(2) . 1_445 ?
OC2 C1 Ca2 57.6(8) 5 1_445 ?
OC2 C1 Ca2 120.9(12) 4 1_445 ?
OC2 C1 Ca2 122.3(12) 6 1_445 ?
OC2 C1 Ca2 59.6(5) 2 1_445 ?
C2 C1 Na2 104.8(11) 2 1_445 ?
OC1 C1 Na2 159(4) . 1_445 ?
OC1 C1 Na2 58.6(14) 3 1_445 ?
OC1 C1 Na2 60.3(14) 5 1_445 ?
C2 C1 Na2 75.2(11) . 1_445 ?
OC2 C1 Na2 59.0(9) 3 1_445 ?
OC2 C1 Na2 121(2) . 1_445 ?
OC2 C1 Na2 57.6(8) 5 1_445 ?
OC2 C1 Na2 120.9(12) 4 1_445 ?
OC2 C1 Na2 122.3(12) 6 1_445 ?
OC2 C1 Na2 59.6(5) 2 1_445 ?
Ca2 C1 Na2 0.0(3) 1_445 1_445 ?
C2 C1 Na2 104.8(11) 2 3_655 ?
OC1 C1 Na2 60.3(14) . 3_655 ?
OC1 C1 Na2 159(4) 3 3_655 ?
OC1 C1 Na2 58.6(14) 5 3_655 ?
C2 C1 Na2 75.2(11) . 3_655 ?
OC2 C1 Na2 121(2) 3 3_655 ?
OC2 C1 Na2 57.6(8) . 3_655 ?
OC2 C1 Na2 59.0(9) 5 3_655 ?
OC2 C1 Na2 59.6(5) 4 3_655 ?
OC2 C1 Na2 120.9(12) 6 3_655 ?
OC2 C1 Na2 122.3(12) 2 3_655 ?
Ca2 C1 Na2 113.7(9) 1_445 3_655 ?
Na2 C1 Na2 113.7(9) 1_445 3_655 ?
C2 C1 Ca2 104.8(11) 2 3_655 ?
OC1 C1 Ca2 60.3(14) . 3_655 ?
OC1 C1 Ca2 159(4) 3 3_655 ?
OC1 C1 Ca2 58.6(14) 5 3_655 ?
C2 C1 Ca2 75.2(11) . 3_655 ?
OC2 C1 Ca2 121(2) 3 3_655 ?
OC2 C1 Ca2 57.6(8) . 3_655 ?
OC2 C1 Ca2 59.0(9) 5 3_655 ?
OC2 C1 Ca2 59.6(5) 4 3_655 ?
OC2 C1 Ca2 120.9(12) 6 3_655 ?
OC2 C1 Ca2 122.3(12) 2 3_655 ?
Ca2 C1 Ca2 113.7(9) 1_445 3_655 ?
Na2 C1 Ca2 113.7(9) 1_445 3_655 ?
Na2 C1 Ca2 0.00(15) 3_655 3_655 ?
C2 C1 Na2 104.8(11) 2 5_565 ?
OC1 C1 Na2 58.6(14) . 5_565 ?
OC1 C1 Na2 60.3(14) 3 5_565 ?
OC1 C1 Na2 159(4) 5 5_565 ?
C2 C1 Na2 75.2(11) . 5_565 ?
OC2 C1 Na2 57.6(8) 3 5_565 ?
OC2 C1 Na2 59.0(9) . 5_565 ?
OC2 C1 Na2 121(2) 5 5_565 ?
OC2 C1 Na2 122.3(12) 4 5_565 ?
OC2 C1 Na2 59.6(5) 6 5_565 ?
OC2 C1 Na2 120.9(12) 2 5_565 ?
Ca2 C1 Na2 113.7(9) 1_445 5_565 ?
Na2 C1 Na2 113.7(9) 1_445 5_565 ?
Na2 C1 Na2 113.7(9) 3_655 5_565 ?
Ca2 C1 Na2 113.7(9) 3_655 5_565 ?
C2 C1 Ca2 104.8(11) 2 5_565 ?
OC1 C1 Ca2 58.6(14) . 5_565 ?
OC1 C1 Ca2 60.3(14) 3 5_565 ?
OC1 C1 Ca2 159(4) 5 5_565 ?
C2 C1 Ca2 75.2(11) . 5_565 ?
OC2 C1 Ca2 57.6(8) 3 5_565 ?
OC2 C1 Ca2 59.0(9) . 5_565 ?
OC2 C1 Ca2 121(2) 5 5_565 ?
OC2 C1 Ca2 122.3(12) 4 5_565 ?
OC2 C1 Ca2 59.6(5) 6 5_565 ?
OC2 C1 Ca2 120.9(12) 2 5_565 ?
Ca2 C1 Ca2 113.7(9) 1_445 5_565 ?
Na2 C1 Ca2 113.7(9) 1_445 5_565 ?
Na2 C1 Ca2 113.7(9) 3_655 5_565 ?
Ca2 C1 Ca2 113.7(9) 3_655 5_565 ?
Na2 C1 Ca2 0.00(11) 5_565 5_565 ?
OC2 OC1 C1 97(3) . . ?
OC2 OC1 C2 48.4(15) . . ?
C1 OC1 C2 48(3) . . ?
OC2 OC1 C2 137.2(16) . 2 ?
C1 OC1 C2 41(3) . 2 ?
C2 OC1 C2 88.8(4) . 2 ?
OC2 OC1 Ca2 78(2) . 5_565 ?
C1 OC1 Ca2 93.8(15) . 5_565 ?
C2 OC1 Ca2 82.5(11) . 5_565 ?
C2 OC1 Ca2 101.8(11) 2 5_565 ?
OC2 OC1 Na2 78(2) . 5_565 ?
C1 OC1 Na2 93.8(15) . 5_565 ?
C2 OC1 Na2 82.5(11) . 5_565 ?
C2 OC1 Na2 101.8(11) 2 5_565 ?
Ca2 OC1 Na2 0.00(6) 5_565 5_565 ?
OC2 OC1 Na2 143.6(7) . 2_665 ?
C1 OC1 Na2 120(3) . 2_665 ?
C2 OC1 Na2 167.9(15) . 2_665 ?
C2 OC1 Na2 79.1(14) 2 2_665 ?
Ca2 OC1 Na2 100.8(10) 5_565 2_665 ?
Na2 OC1 Na2 100.8(10) 5_565 2_665 ?
OC2 OC1 Ca2 143.6(7) . 2_665 ?
C1 OC1 Ca2 120(3) . 2_665 ?
C2 OC1 Ca2 167.9(15) . 2_665 ?
C2 OC1 Ca2 79.1(14) 2 2_665 ?
Ca2 OC1 Ca2 100.8(10) 5_565 2_665 ?
Na2 OC1 Ca2 100.8(10) 5_565 2_665 ?
Na2 OC1 Ca2 0.00(8) 2_665 2_665 ?
OC2 OC1 Ca2 74(2) . 3_655 ?
C1 OC1 Ca2 92.1(15) . 3_655 ?
C2 OC1 Ca2 81.3(11) . 3_655 ?
C2 OC1 Ca2 100.4(10) 2 3_655 ?
Ca2 OC1 Ca2 152.1(14) 5_565 3_655 ?
Na2 OC1 Ca2 152.1(14) 5_565 3_655 ?
Na2 OC1 Ca2 99.7(10) 2_665 3_655 ?
Ca2 OC1 Ca2 99.7(10) 2_665 3_655 ?
OC2 OC1 Na2 74(2) . 3_655 ?
C1 OC1 Na2 92.1(15) . 3_655 ?
C2 OC1 Na2 81.3(11) . 3_655 ?
C2 OC1 Na2 100.4(10) 2 3_655 ?
Ca2 OC1 Na2 152.1(14) 5_565 3_655 ?
Na2 OC1 Na2 152.1(14) 5_565 3_655 ?
Na2 OC1 Na2 99.7(10) 2_665 3_655 ?
Ca2 OC1 Na2 99.7(10) 2_665 3_655 ?
Ca2 OC1 Na2 0.0(2) 3_655 3_655 ?
C1 C2 OC2 92(2) 2_554 . ?
C1 C2 OC2 92(2) 2_554 3 ?
OC2 C2 OC2 119.8(3) . 3 ?
C1 C2 OC2 92(2) 2_554 5 ?
OC2 C2 OC2 119.8(3) . 5 ?
OC2 C2 OC2 119.8(3) 3 5 ?
C1 C2 C1 180.00(3) 2_554 . ?
OC2 C2 C1 88(2) . . ?
OC2 C2 C1 88(2) 3 . ?
OC2 C2 C1 88(2) 5 . ?
C1 C2 OC1 132.0(12) 2_554 . ?
OC2 C2 OC1 39.8(13) . . ?
OC2 C2 OC1 109(2) 3 . ?
OC2 C2 OC1 111(3) 5 . ?
C1 C2 OC1 48.0(12) . . ?
C1 C2 OC1 132.0(12) 2_554 5 ?
OC2 C2 OC1 109(2) . 5 ?
OC2 C2 OC1 111(3) 3 5 ?
OC2 C2 OC1 39.8(13) 5 5 ?
C1 C2 OC1 48.0(12) . 5 ?
OC1 C2 OC1 80.1(19) . 5 ?
C1 C2 OC1 132.0(12) 2_554 3 ?
OC2 C2 OC1 111(3) . 3 ?
OC2 C2 OC1 39.8(13) 3 3 ?
OC2 C2 OC1 109(2) 5 3 ?
C1 C2 OC1 48.0(12) . 3 ?
OC1 C2 OC1 80.1(19) . 3 ?
OC1 C2 OC1 80.1(19) 5 3 ?
C1 C2 OC1 43.2(12) 2_554 2_554 ?
OC2 C2 OC1 135(3) . 2_554 ?
OC2 C2 OC1 72.9(18) 3 2_554 ?
OC2 C2 OC1 70.6(19) 5 2_554 ?
C1 C2 OC1 136.8(12) . 2_554 ?
OC1 C2 OC1 175(2) . 2_554 ?
OC1 C2 OC1 103.5(3) 5 2_554 ?
OC1 C2 OC1 103.5(3) 3 2_554 ?
C1 C2 OC1 43.2(12) 2_554 6_554 ?
OC2 C2 OC1 72.9(18) . 6_554 ?
OC2 C2 OC1 70.6(19) 3 6_554 ?
OC2 C2 OC1 135(3) 5 6_554 ?
C1 C2 OC1 136.8(12) . 6_554 ?
OC1 C2 OC1 103.5(3) . 6_554 ?
OC1 C2 OC1 175(2) 5 6_554 ?
OC1 C2 OC1 103.5(3) 3 6_554 ?
OC1 C2 OC1 72.7(19) 2_554 6_554 ?
C1 C2 OC1 43.2(12) 2_554 4_554 ?
OC2 C2 OC1 70.6(19) . 4_554 ?
OC2 C2 OC1 135(3) 3 4_554 ?
OC2 C2 OC1 72.9(18) 5 4_554 ?
C1 C2 OC1 136.8(12) . 4_554 ?
OC1 C2 OC1 103.5(3) . 4_554 ?
OC1 C2 OC1 103.5(3) 5 4_554 ?
OC1 C2 OC1 175(2) 3 4_554 ?
OC1 C2 OC1 72.7(19) 2_554 4_554 ?
OC1 C2 OC1 72.7(19) 6_554 4_554 ?
C1 C2 Na2 102.2(9) 2_554 1_445 ?
OC2 C2 Na2 166(3) . 1_445 ?
OC2 C2 Na2 61.2(11) 3 1_445 ?
OC2 C2 Na2 59.3(10) 5 1_445 ?
C1 C2 Na2 77.8(9) . 1_445 ?
OC1 C2 Na2 126(2) . 1_445 ?
OC1 C2 Na2 60.4(10) 5 1_445 ?
OC1 C2 Na2 59.1(10) 3 1_445 ?
OC1 C2 Na2 59.0(7) 2_554 1_445 ?
OC1 C2 Na2 118.6(12) 6_554 1_445 ?
OC1 C2 Na2 119.8(12) 4_554 1_445 ?
C1 C2 Ca2 102.2(9) 2_554 1_445 ?
OC2 C2 Ca2 166(3) . 1_445 ?
OC2 C2 Ca2 61.2(11) 3 1_445 ?
OC2 C2 Ca2 59.3(10) 5 1_445 ?
C1 C2 Ca2 77.8(9) . 1_445 ?
OC1 C2 Ca2 126(2) . 1_445 ?
OC1 C2 Ca2 60.4(10) 5 1_445 ?
OC1 C2 Ca2 59.1(10) 3 1_445 ?
OC1 C2 Ca2 59.0(7) 2_554 1_445 ?
OC1 C2 Ca2 118.6(12) 6_554 1_445 ?
OC1 C2 Ca2 119.8(12) 4_554 1_445 ?
Na2 C2 Ca2 0.0(3) 1_445 1_445 ?
C1 C2 Ca2 102.2(9) 2_554 3_655 ?
OC2 C2 Ca2 59.3(10) . 3_655 ?
OC2 C2 Ca2 166(3) 3 3_655 ?
OC2 C2 Ca2 61.2(11) 5 3_655 ?
C1 C2 Ca2 77.8(9) . 3_655 ?
OC1 C2 Ca2 60.4(10) . 3_655 ?
OC1 C2 Ca2 59.1(10) 5 3_655 ?
OC1 C2 Ca2 126(2) 3 3_655 ?
OC1 C2 Ca2 118.6(12) 2_554 3_655 ?
OC1 C2 Ca2 119.8(12) 6_554 3_655 ?
OC1 C2 Ca2 59.0(7) 4_554 3_655 ?
Na2 C2 Ca2 115.7(6) 1_445 3_655 ?
Ca2 C2 Ca2 115.7(6) 1_445 3_655 ?
C1 C2 Na2 102.2(9) 2_554 3_655 ?
OC2 C2 Na2 59.3(10) . 3_655 ?
OC2 C2 Na2 166(3) 3 3_655 ?
OC2 C2 Na2 61.2(11) 5 3_655 ?
C1 C2 Na2 77.8(9) . 3_655 ?
OC1 C2 Na2 60.4(10) . 3_655 ?
OC1 C2 Na2 59.1(10) 5 3_655 ?
OC1 C2 Na2 126(2) 3 3_655 ?
OC1 C2 Na2 118.6(12) 2_554 3_655 ?
OC1 C2 Na2 119.8(12) 6_554 3_655 ?
OC1 C2 Na2 59.0(7) 4_554 3_655 ?
Na2 C2 Na2 115.7(6) 1_445 3_655 ?
Ca2 C2 Na2 115.7(6) 1_445 3_655 ?
Ca2 C2 Na2 0.00(16) 3_655 3_655 ?
C1 C2 Ca2 102.2(9) 2_554 5_565 ?
OC2 C2 Ca2 61.2(11) . 5_565 ?
OC2 C2 Ca2 59.3(10) 3 5_565 ?
OC2 C2 Ca2 166(3) 5 5_565 ?
C1 C2 Ca2 77.8(9) . 5_565 ?
OC1 C2 Ca2 59.1(10) . 5_565 ?
OC1 C2 Ca2 126(2) 5 5_565 ?
OC1 C2 Ca2 60.4(10) 3 5_565 ?
OC1 C2 Ca2 119.8(12) 2_554 5_565 ?
OC1 C2 Ca2 59.0(7) 6_554 5_565 ?
OC1 C2 Ca2 118.6(12) 4_554 5_565 ?
Na2 C2 Ca2 115.7(6) 1_445 5_565 ?
Ca2 C2 Ca2 115.7(6) 1_445 5_565 ?
Ca2 C2 Ca2 115.7(6) 3_655 5_565 ?
Na2 C2 Ca2 115.7(6) 3_655 5_565 ?
C1 C2 Na2 102.2(9) 2_554 5_565 ?
OC2 C2 Na2 61.2(11) . 5_565 ?
OC2 C2 Na2 59.3(10) 3 5_565 ?
OC2 C2 Na2 166(3) 5 5_565 ?
C1 C2 Na2 77.8(9) . 5_565 ?
OC1 C2 Na2 59.1(10) . 5_565 ?
OC1 C2 Na2 126(2) 5 5_565 ?
OC1 C2 Na2 60.4(10) 3 5_565 ?
OC1 C2 Na2 119.8(12) 2_554 5_565 ?
OC1 C2 Na2 59.0(7) 6_554 5_565 ?
OC1 C2 Na2 118.6(12) 4_554 5_565 ?
Na2 C2 Na2 115.7(6) 1_445 5_565 ?
Ca2 C2 Na2 115.7(6) 1_445 5_565 ?
Ca2 C2 Na2 115.7(6) 3_655 5_565 ?
Na2 C2 Na2 115.7(6) 3_655 5_565 ?
Ca2 C2 Na2 0.00(11) 5_565 5_565 ?
OC1 OC2 C2 92(3) . . ?
OC1 OC2 C1 45.6(17) . . ?
C2 OC2 C1 46(2) . . ?
OC1 OC2 C1 134.2(18) . 2_554 ?
C2 OC2 C1 42(2) . 2_554 ?
C1 OC2 C1 88.7(2) . 2_554 ?
OC1 OC2 Ca2 79(2) . 3_655 ?
C2 OC2 Ca2 92.8(11) . 3_655 ?
C1 OC2 Ca2 82.7(8) . 3_655 ?
C1 OC2 Ca2 100.7(9) 2_554 3_655 ?
OC1 OC2 Na2 79(2) . 3_655 ?
C2 OC2 Na2 92.8(11) . 3_655 ?
C1 OC2 Na2 82.7(8) . 3_655 ?
C1 OC2 Na2 100.7(9) 2_554 3_655 ?
Ca2 OC2 Na2 0.0(2) 3_655 3_655 ?
OC1 OC2 Ca2 75(2) . 5_565 ?
C2 OC2 Ca2 90.8(11) . 5_565 ?
C1 OC2 Ca2 81.5(8) . 5_565 ?
C1 OC2 Ca2 99.1(8) 2_554 5_565 ?
Ca2 OC2 Ca2 154.3(9) 3_655 5_565 ?
Na2 OC2 Ca2 154.3(9) 3_655 5_565 ?
OC1 OC2 Na2 75(2) . 5_565 ?
C2 OC2 Na2 90.8(11) . 5_565 ?
C1 OC2 Na2 81.5(8) . 5_565 ?
C1 OC2 Na2 99.1(8) 2_554 5_565 ?
Ca2 OC2 Na2 154.3(9) 3_655 5_565 ?
Na2 OC2 Na2 154.3(9) 3_655 5_565 ?
Ca2 OC2 Na2 0.00(5) 5_565 5_565 ?
OC1 OC2 Na2 145.2(7) . 2_664 ?
C2 OC2 Na2 123(2) . 2_664 ?
C1 OC2 Na2 168.9(14) . 2_664 ?
C1 OC2 Na2 80.4(14) 2_554 2_664 ?
Ca2 OC2 Na2 100.3(7) 3_655 2_664 ?
Na2 OC2 Na2 100.3(7) 3_655 2_664 ?
Ca2 OC2 Na2 99.1(7) 5_565 2_664 ?
Na2 OC2 Na2 99.1(7) 5_565 2_664 ?
OC1 OC2 Ca2 145.2(7) . 2_664 ?
C2 OC2 Ca2 123(2) . 2_664 ?
C1 OC2 Ca2 168.9(14) . 2_664 ?
C1 OC2 Ca2 80.4(14) 2_554 2_664 ?
Ca2 OC2 Ca2 100.3(7) 3_655 2_664 ?
Na2 OC2 Ca2 100.3(7) 3_655 2_664 ?
Ca2 OC2 Ca2 99.1(7) 5_565 2_664 ?
Na2 OC2 Ca2 99.1(7) 5_565 2_664 ?
Na2 OC2 Ca2 0.0(2) 2_664 2_664 ?
OW OW OW 60.000(18) 5_565 3_665 ?
OW OW Na1 78.0(4) 5_565 2_665 ?
OW OW Na1 78.0(4) 3_665 2_665 ?
OW OW Na1 80.6(3) 5_565 2_664 ?
OW OW Na1 80.6(3) 3_665 2_664 ?
Na1 OW Na1 155.3(9) 2_665 2_664 ?
 
_diffrn_measured_fraction_theta_max    0.592
_diffrn_reflns_theta_full              30.45
_diffrn_measured_fraction_theta_full   0.592
_refine_diff_density_max    0.709
_refine_diff_density_min   -0.845
_refine_diff_density_rms    0.161
