data_gobbinsite
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Ca1.23 Na4.74 O42.90 Si15.17'
_chemical_formula_weight          1270.80
 
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'
 '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'
 
_symmetry_cell_setting            ?
_symmetry_space_group_name_H-M    ?
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y+1/2, z+1/2'
 'x+1/2, -y, -z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, y-1/2, -z-1/2'
 '-x-1/2, y, z'
 'x-1/2, -y-1/2, z-1/2'
 
_cell_length_a                    10.1035(15)
_cell_length_b                    9.7819(10)
_cell_length_c                    10.1523(9)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      1003.4(2)
_cell_formula_units_Z             1
_cell_measurement_temperature     298(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     2.103
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              632
_exptl_absorpt_coefficient_mu     0.821
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       298(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             20653
_diffrn_reflns_av_R_equivalents   0.0595
_diffrn_reflns_av_sigmaI/netI     0.0740
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -16
_diffrn_reflns_limit_l_max        16
_diffrn_reflns_theta_min          3.53
_diffrn_reflns_theta_max          34.82
_reflns_number_total              1943
_reflns_number_gt                 1362
_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 F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/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      SHELXL
_refine_ls_extinction_coef        0.0027(6)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          1943
_refine_ls_number_parameters      114
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1167
_refine_ls_R_factor_gt            0.0608
_refine_ls_wR_factor_ref          0.0617
_refine_ls_wR_factor_gt           0.0584
_refine_ls_goodness_of_fit_ref    1.585
_refine_ls_restrained_S_all       1.585
_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
Si1 Si 0.40570(6) 0.13813(5) 0.35438(4) 0.01207(14) Uani 0.95 1 d P . .
Si2 Si 0.40577(6) -0.17927(5) 0.40411(4) 0.01169(14) Uani 0.95 1 d P . .
O1 O 0.44147(14) -0.02673(12) 0.34254(12) 0.0255(4) Uani 1 1 d . . .
O2 O 0.50124(13) 0.21335(13) 0.46586(12) 0.0253(4) Uani 1 1 d . . .
O3 O 0.43921(15) 0.20512(13) 0.20920(12) 0.0291(4) Uani 1 1 d . . .
O4 O 0.2500 0.16485(19) 0.39755(17) 0.0282(5) Uani 1 2 d S . .
O5 O 0.2500 -0.1873(2) 0.45158(17) 0.0284(5) Uani 1 2 d S . .
Na Na 0.0753(2) 0.5486(2) 0.6519(2) 0.0737(11) Uani 0.592(5) 1 d P . .
Ca Ca 0.0447(7) 0.5065(5) 0.5408(6) 0.098(4) Uani 0.154(3) 1 d P . .
W1 O 0.7500 -0.4058(10) 0.2289(6) 0.132(6) Uani 0.535(11) 2 d SP . .
W2 O 0.7500 -0.1176(13) 0.3039(8) 0.107(6) Uani 0.470(15) 2 d SP . .
W2' O 0.7500 -0.2013(9) 0.2151(10) 0.098(4) Uani 0.507(15) 2 d SP . .
W3 O 0.7500 0.1263(9) 0.0802(8) 0.129(5) Uani 0.540(12) 2 d SP . .
W3' O 0.7500 0.0333(8) -0.0225(8) 0.305(15) Uani 0.671(19) 2 d SP . .
 
 
_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
Si1 O3 1.6482(13) . ?
Si1 O4 1.6538(8) . ?
Si1 O1 1.6570(13) . ?
Si1 O2 1.6595(13) . ?
Si1 Na 3.2403(19) 8_665 ?
Si1 Na 3.511(2) 3_566 ?
Si2 O5 1.6478(8) . ?
Si2 O3 1.6481(13) 6_556 ?
Si2 O2 1.6543(13) 5_656 ?
Si2 O1 1.6575(13) . ?
Si2 Na 3.335(2) 8_665 ?
Si2 Ca 3.410(5) 7_645 ?
Si2 Ca 3.539(5) 3_556 ?
O1 Na 2.371(2) 8_665 ?
O2 Si2 1.6543(13) 5_656 ?
O2 Na 2.722(2) 3_566 ?
O2 Ca 2.776(5) 3_566 ?
O2 Ca 3.003(5) 7_655 ?
O3 Si2 1.6481(13) 6_566 ?
O3 Ca 2.888(5) 8_665 ?
O3 Na 2.896(3) 8_665 ?
O4 Si1 1.6538(8) 7_655 ?
O5 Si2 1.6478(8) 7_655 ?
Na Ca 1.240(5) . ?
Na Ca 2.364(7) 5_566 ?
Na O1 2.371(2) 8_566 ?
Na W2' 2.400(6) 2_655 ?
Na W2 2.440(5) 2_655 ?
Na W1 2.555(5) 5_656 ?
Na W3 2.564(6) 2_655 ?
Na W3' 2.625(6) 2_655 ?
Na O2 2.722(2) 3_466 ?
Na O3 2.896(3) 8_566 ?
Na Si1 3.2403(19) 8_566 ?
Na Si2 3.335(2) 8_566 ?
Ca Ca 1.232(12) 5_566 ?
Ca W3' 2.207(7) 2_655 ?
Ca Na 2.364(7) 5_566 ?
Ca W3 2.480(9) 2_655 ?
Ca O2 2.776(5) 3_466 ?
Ca O3 2.888(5) 8_566 ?
Ca W3' 2.994(7) 6_466 ?
Ca O2 3.003(5) 7_655 ?
Ca Si2 3.410(5) 7_665 ?
Ca Si2 3.539(5) 3_456 ?
Ca Na 4.023(7) 7_655 ?
W1 Na 2.555(5) 3_556 ?
W1 Na 2.555(5) 5_656 ?
W2 W2' 1.218(10) . ?
W2 Na 2.440(5) 8_665 ?
W2 Na 2.440(5) 2_654 ?
W2' Na 2.400(6) 2_654 ?
W2' Na 2.400(6) 8_665 ?
W3 W3' 1.384(9) . ?
W3 Ca 2.480(9) 8_665 ?
W3 Ca 2.480(9) 2_654 ?
W3 Na 2.564(6) 8_665 ?
W3 Na 2.564(6) 2_654 ?
W3' Ca 2.207(7) 2_654 ?
W3' Ca 2.207(7) 8_665 ?
W3' Na 2.625(5) 2_654 ?
W3' Na 2.625(5) 8_665 ?
W3' Ca 2.994(7) 6_656 ?
W3' Ca 2.994(7) 4_545 ?
 
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 Si1 O4 111.69(9) . . ?
O3 Si1 O1 106.09(7) . . ?
O4 Si1 O1 112.37(8) . . ?
O3 Si1 O2 108.31(7) . . ?
O4 Si1 O2 107.61(8) . . ?
O1 Si1 O2 110.74(7) . . ?
O3 Si1 Na 63.14(7) . 8_665 ?
O4 Si1 Na 139.49(7) . 8_665 ?
O1 Si1 Na 44.76(7) . 8_665 ?
O2 Si1 Na 112.02(7) . 8_665 ?
O3 Si1 Na 62.39(6) . 3_566 ?
O4 Si1 Na 109.34(8) . 3_566 ?
O1 Si1 Na 137.86(7) . 3_566 ?
O2 Si1 Na 48.82(6) . 3_566 ?
Na Si1 Na 102.85(5) 8_665 3_566 ?
O5 Si2 O3 111.56(9) . 6_556 ?
O5 Si2 O2 107.43(8) . 5_656 ?
O3 Si2 O2 107.59(7) 6_556 5_656 ?
O5 Si2 O1 111.15(9) . . ?
O3 Si2 O1 108.05(7) 6_556 . ?
O2 Si2 O1 111.02(7) 5_656 . ?
O5 Si2 Na 137.16(8) . 8_665 ?
O3 Si2 Na 67.78(6) 6_556 8_665 ?
O2 Si2 Na 113.46(7) 5_656 8_665 ?
O1 Si2 Na 41.73(6) . 8_665 ?
O5 Si2 Ca 88.77(14) . 7_645 ?
O3 Si2 Ca 68.62(11) 6_556 7_645 ?
O2 Si2 Ca 53.85(13) 5_656 7_645 ?
O1 Si2 Ca 158.92(14) . 7_645 ?
Na Si2 Ca 125.63(10) 8_665 7_645 ?
O5 Si2 Ca 106.83(13) . 3_556 ?
O3 Si2 Ca 53.73(11) 6_556 3_556 ?
O2 Si2 Ca 57.76(12) 5_656 3_556 ?
O1 Si2 Ca 141.94(12) . 3_556 ?
Na Si2 Ca 105.32(11) 8_665 3_556 ?
Ca Si2 Ca 20.3(2) 7_645 3_556 ?
Si1 O1 Si2 143.25(9) . . ?
Si1 O1 Na 105.76(8) . 8_665 ?
Si2 O1 Na 110.53(9) . 8_665 ?
Si2 O2 Si1 141.74(9) 5_656 . ?
Si2 O2 Na 111.51(8) 5_656 3_566 ?
Si1 O2 Na 103.87(7) . 3_566 ?
Si2 O2 Ca 97.39(15) 5_656 3_566 ?
Si1 O2 Ca 120.86(15) . 3_566 ?
Na O2 Ca 26.04(10) 3_566 3_566 ?
Si2 O2 Ca 94.47(13) 5_656 7_655 ?
Si1 O2 Ca 120.42(15) . 7_655 ?
Na O2 Ca 48.47(14) 3_566 7_655 ?
Ca O2 Ca 24.2(2) 3_566 7_655 ?
Si2 O3 Si1 148.75(10) 6_566 . ?
Si2 O3 Ca 98.87(13) 6_566 8_665 ?
Si1 O3 Ca 108.67(13) . 8_665 ?
Si2 O3 Na 123.03(8) 6_566 8_665 ?
Si1 O3 Na 86.36(7) . 8_665 ?
Ca O3 Na 24.75(10) 8_665 8_665 ?
Si1 O4 Si1 144.06(12) 7_655 . ?
Si2 O5 Si2 145.53(12) 7_655 . ?
Ca Na Ca 16.9(5) . 5_566 ?
Ca Na O1 124.8(3) . 8_566 ?
Ca Na O1 111.3(2) 5_566 8_566 ?
Ca Na W2' 129.3(4) . 2_655 ?
Ca Na W2' 137.8(3) 5_566 2_655 ?
O1 Na W2' 104.9(2) 8_566 2_655 ?
Ca Na W2 148.0(4) . 2_655 ?
Ca Na W2 163.3(3) 5_566 2_655 ?
O1 Na W2 85.5(2) 8_566 2_655 ?
W2' Na W2 29.1(2) 2_655 2_655 ?
Ca Na W1 114.9(4) . 5_656 ?
Ca Na W1 128.4(3) 5_566 5_656 ?
O1 Na W1 87.59(12) 8_566 5_656 ?
W2' Na W1 72.9(3) 2_655 5_656 ?
W2 Na W1 49.6(4) 2_655 5_656 ?
Ca Na W3 72.0(4) . 2_655 ?
Ca Na W3 88.0(2) 5_566 2_655 ?
O1 Na W3 124.4(2) 8_566 2_655 ?
W2' Na W3 89.1(2) 2_655 2_655 ?
W2 Na W3 82.3(2) 2_655 2_655 ?
W1 Na W3 45.1(3) 5_656 2_655 ?
Ca Na W3' 56.8(4) . 2_655 ?
Ca Na W3' 73.6(2) 5_566 2_655 ?
O1 Na W3' 155.0(2) 8_566 2_655 ?
W2' Na W3' 82.9(2) 2_655 2_655 ?
W2 Na W3' 91.41(17) 2_655 2_655 ?
W1 Na W3' 71.8(2) 5_656 2_655 ?
W3 Na W3' 30.9(2) 2_655 2_655 ?
Ca Na O2 79.4(3) . 3_466 ?
Ca Na O2 71.98(14) 5_566 3_466 ?
O1 Na O2 106.20(9) 8_566 3_466 ?
W2' Na O2 77.7(2) 2_655 3_466 ?
W2 Na O2 103.9(3) 2_655 3_466 ?
W1 Na O2 149.9(2) 5_656 3_466 ?
W3 Na O2 129.4(2) 2_655 3_466 ?
W3' Na O2 98.61(19) 2_655 3_466 ?
Ca Na O3 77.2(3) . 8_566 ?
Ca Na O3 74.18(14) 5_566 8_566 ?
O1 Na O3 59.19(6) 8_566 8_566 ?
W2' Na O3 146.0(3) 2_655 8_566 ?
W2 Na O3 117.0(3) 2_655 8_566 ?
W1 Na O3 76.38(17) 5_656 8_566 ?
W3 Na O3 79.16(19) 2_655 8_566 ?
W3' Na O3 101.13(18) 2_655 8_566 ?
O2 Na O3 133.68(9) 3_466 8_566 ?
Ca Na Si1 104.9(3) . 8_566 ?
Ca Na Si1 97.20(16) 5_566 8_566 ?
O1 Na Si1 29.48(4) 8_566 8_566 ?
W2' Na Si1 124.8(3) 2_655 8_566 ?
W2 Na Si1 97.9(3) 2_655 8_566 ?
W1 Na Si1 75.92(11) 5_656 8_566 ?
W3 Na Si1 99.7(2) 2_655 8_566 ?
W3' Na Si1 127.69(19) 2_655 8_566 ?
O2 Na Si1 127.98(8) 3_466 8_566 ?
O3 Na Si1 30.51(3) 8_566 8_566 ?
Ca Na Si2 134.2(4) . 8_566 ?
Ca Na Si2 117.4(2) 5_566 8_566 ?
O1 Na Si2 27.74(4) 8_566 8_566 ?
W2' Na Si2 86.2(2) 2_655 8_566 ?
W2 Na Si2 77.29(14) 2_655 8_566 ?
W1 Na Si2 101.57(17) 5_656 8_566 ?
W3 Na Si2 145.8(2) 2_655 8_566 ?
W3' Na Si2 168.53(14) 2_655 8_566 ?
O2 Na Si2 82.43(6) 3_466 8_566 ?
O3 Na Si2 86.01(5) 8_566 8_566 ?
Si1 Na Si2 57.14(3) 8_566 8_566 ?
Ca Ca Na 146.0(10) 5_566 . ?
Ca Ca W3' 118.3(7) 5_566 2_655 ?
Na Ca W3' 95.1(5) . 2_655 ?
Ca Ca Na 17.1(5) 5_566 5_566 ?
Na Ca Na 163.1(5) . 5_566 ?
W3' Ca Na 101.6(3) 2_655 5_566 ?
Ca Ca W3 131.9(7) 5_566 2_655 ?
Na Ca W3 79.6(4) . 2_655 ?
W3' Ca W3 33.7(2) 2_655 2_655 ?
Na Ca W3 116.3(3) 5_566 2_655 ?
Ca Ca O2 88.2(5) 5_566 3_466 ?
Na Ca O2 74.5(3) . 3_466 ?
W3' Ca O2 108.4(3) 2_655 3_466 ?
Na Ca O2 97.11(19) 5_566 3_466 ?
W3 Ca O2 130.8(3) 2_655 3_466 ?
Ca Ca O3 93.1(5) 5_566 8_566 ?
Na Ca O3 78.0(3) . 8_566 ?
W3' Ca O3 113.1(3) 2_655 8_566 ?
Na Ca O3 97.9(2) 5_566 8_566 ?
W3 Ca O3 80.7(3) 2_655 8_566 ?
O2 Ca O3 131.6(3) 3_466 8_566 ?
Ca Ca W3' 40.4(6) 5_566 6_466 ?
Na Ca W3' 106.0(5) . 6_466 ?
W3' Ca W3' 158.8(3) 2_655 6_466 ?
Na Ca W3' 57.24(19) 5_566 6_466 ?
W3 Ca W3' 152.6(3) 2_655 6_466 ?
O2 Ca W3' 75.8(2) 3_466 6_466 ?
O3 Ca W3' 74.5(2) 8_566 6_466 ?
Ca Ca O2 67.5(5) 5_566 7_655 ?
Na Ca O2 125.9(3) . 7_655 ?
W3' Ca O2 84.4(2) 2_655 7_655 ?
Na Ca O2 59.55(14) 5_566 7_655 ?
W3 Ca O2 70.7(2) 2_655 7_655 ?
O2 Ca O2 155.8(2) 3_466 7_655 ?
O3 Ca O2 53.75(9) 8_566 7_655 ?
W3' Ca O2 85.1(2) 6_466 7_655 ?
Ca Ca Si2 85.8(4) 5_566 7_665 ?
Na Ca Si2 91.9(3) . 7_665 ?
W3' Ca Si2 84.4(3) 2_655 7_665 ?
Na Ca Si2 86.79(15) 5_566 7_665 ?
W3 Ca Si2 114.5(3) 2_655 7_665 ?
O2 Ca Si2 28.76(6) 3_466 7_665 ?
O3 Ca Si2 160.3(3) 8_566 7_665 ?
W3' Ca Si2 92.4(2) 6_466 7_665 ?
O2 Ca Si2 141.3(2) 7_655 7_665 ?
Ca Ca Si2 73.9(4) 5_566 3_456 ?
Na Ca Si2 104.8(3) . 3_456 ?
W3' Ca Si2 105.0(3) 2_655 3_456 ?
Na Ca Si2 73.81(14) 5_566 3_456 ?
W3 Ca Si2 80.4(2) 2_655 3_456 ?
O2 Ca Si2 146.5(3) 3_466 3_456 ?
O3 Ca Si2 27.39(5) 8_566 3_456 ?
W3' Ca Si2 72.23(19) 6_466 3_456 ?
O2 Ca Si2 27.77(5) 7_655 3_456 ?
Si2 Ca Si2 159.7(2) 7_665 3_456 ?
Ca Ca Na 153.9(7) 5_566 7_655 ?
Na Ca Na 58.2(3) . 7_655 ?
W3' Ca Na 37.1(2) 2_655 7_655 ?
Na Ca Na 138.1(3) 5_566 7_655 ?
W3 Ca Na 37.8(2) 2_655 7_655 ?
O2 Ca Na 93.24(15) 3_466 7_655 ?
O3 Ca Na 105.05(16) 8_566 7_655 ?
W3' Ca Na 163.2(3) 6_466 7_655 ?
O2 Ca Na 108.4(2) 7_655 7_655 ?
Si2 Ca Na 83.20(13) 7_665 7_655 ?
Si2 Ca Na 115.26(16) 3_456 7_655 ?
Na W1 Na 87.4(2) 3_556 5_656 ?
W2' W2 Na 73.6(3) . 8_665 ?
W2' W2 Na 73.6(3) . 2_654 ?
Na W2 Na 92.7(3) 8_665 2_654 ?
W2 W2' Na 77.3(4) . 2_654 ?
W2 W2' Na 77.3(4) . 8_665 ?
Na W2' Na 94.7(3) 2_654 8_665 ?
W3' W3 Ca 62.2(3) . 8_665 ?
W3' W3 Ca 62.2(3) . 2_654 ?
Ca W3 Ca 113.5(5) 8_665 2_654 ?
W3' W3 Na 77.0(4) . 8_665 ?
Ca W3 Na 28.40(13) 8_665 8_665 ?
Ca W3 Na 105.8(4) 2_654 8_665 ?
W3' W3 Na 77.0(4) . 2_654 ?
Ca W3 Na 105.8(4) 8_665 2_654 ?
Ca W3 Na 28.40(13) 2_654 2_654 ?
Na W3 Na 87.0(3) 8_665 2_654 ?
W3 W3' Ca 84.1(3) . 2_654 ?
W3 W3' Ca 84.1(3) . 8_665 ?
Ca W3' Ca 140.2(4) 2_654 8_665 ?
W3 W3' Na 72.1(3) . 2_654 ?
Ca W3' Na 28.06(14) 2_654 2_654 ?
Ca W3' Na 112.4(3) 8_665 2_654 ?
W3 W3' Na 72.1(3) . 8_665 ?
Ca W3' Na 112.4(3) 2_654 8_665 ?
Ca W3' Na 28.06(14) 8_665 8_665 ?
Na W3' Na 84.5(2) 2_654 8_665 ?
W3 W3' Ca 95.99(19) . 6_656 ?
Ca W3' Ca 21.2(3) 2_654 6_656 ?
Ca W3' Ca 159.6(3) 8_665 6_656 ?
Na W3' Ca 49.21(15) 2_654 6_656 ?
Na W3' Ca 133.1(3) 8_665 6_656 ?
W3 W3' Ca 95.99(19) . 4_545 ?
Ca W3' Ca 159.6(3) 2_654 4_545 ?
Ca W3' Ca 21.2(3) 8_665 4_545 ?
Na W3' Ca 133.1(3) 2_654 4_545 ?
Na W3' Ca 49.21(15) 8_665 4_545 ?
Ca W3' Ca 167.7(4) 6_656 4_545 ?
 
_diffrn_measured_fraction_theta_max    0.852
_diffrn_reflns_theta_full              34.82
_diffrn_measured_fraction_theta_full   0.852
_refine_diff_density_max    0.533
_refine_diff_density_min   -0.454
_refine_diff_density_rms    0.083
