 
data_aldi976
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Al0.50 Al0 Ca Ca0 Mg0.75 Mg0 O1.75 O-4.25 Si1.75 Si0'
_chemical_formula_weight          216.95
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Mg'  'Mg'   0.0486   0.0363
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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'
 'Ca'  'Ca'   0.2262   0.3064
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mg'  'Mg+2'   0.0420   0.0360
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si'  'Si+2'   0.0720   0.0710
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ca'  'Ca+2'   0.2030   0.3060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O-2'   0.0080   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Al'  'Al+3'   0.0560   0.0520
 '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'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    9.6693(4)
_cell_length_b                    8.8341(4)
_cell_length_c                    5.2586(7)
_cell_angle_alpha                 90.00
_cell_angle_beta                  106.322(6)
_cell_angle_gamma                 90.00
_cell_volume                      431.08(6)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(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     3.343
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              432
_exptl_absorpt_coefficient_mu     0.904
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(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             5761
_diffrn_reflns_av_R_equivalents   0.0593
_diffrn_reflns_av_sigmaI/netI     0.0612
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        19
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -10
_diffrn_reflns_limit_l_max        10
_diffrn_reflns_theta_min          3.18
_diffrn_reflns_theta_max          45.07
_reflns_number_total              1751
_reflns_number_gt                 1360
_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)+(0.0282P)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      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          1751
_refine_ls_number_parameters      59
_refine_ls_number_restraints      7
_refine_ls_R_factor_all           0.0645
_refine_ls_R_factor_gt            0.0358
_refine_ls_wR_factor_ref          0.0716
_refine_ls_wR_factor_gt           0.0636
_refine_ls_goodness_of_fit_ref    1.058
_refine_ls_restrained_S_all       1.056
_refine_ls_shift/su_max           0.048
_refine_ls_shift/su_mean          0.003
 
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
CaM2 Ca+2 0.0000 0.30230(4) 0.2500 0.01091(9) Uani 0.905(2) 2 d SP . .
MgM2 Mg+2 0.0000 0.2373 0.2500 0.006 Uiso 0.020(2) 2 d SP . .
MgM1 Mg+2 0.0000 0.90720(6) 0.2500 0.00711(9) Uani 0.759(3) 2 d SP . .
AlM1 Al+3 0.0000 0.90720(6) 0.2500 0.00711(9) Uani 0.241(3) 2 d SP . .
Si Si+2 0.28726(3) 0.09327(3) 0.22789(6) 0.00616(7) Uani 0.919(2) 1 d P . .
AlT Al+3 0.28726(3) 0.09327(3) 0.22789(6) 0.00616(7) Uani 0.081(2) 1 d P . .
O1 O 0.11363(8) 0.08495(9) 0.13752(17) 0.01041(14) Uani 0.120(4) 1 d P . .
O1A O-2 0.11363(8) 0.08495(9) 0.13752(17) 0.01041(14) Uani 0.880(4) 1 d P . .
O2 O 0.36130(9) 0.25358(9) 0.31577(18) 0.01241(15) Uani 0.416(4) 1 d P . .
O2A O-2 0.36130(9) 0.25358(9) 0.31577(18) 0.01241(15) Uani 0.584(4) 1 d P . .
O3 O 0.35167(8) 0.01713(9) -0.00470(16) 0.00983(13) Uani 0.337(4) 1 d P . .
O3A O-2 0.35167(8) 0.01713(9) -0.00470(16) 0.00983(13) Uani 0.663(4) 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
CaM2 MgM2 0.5742(4) . ?
CaM2 O2 2.3527(9) 8_455 ?
CaM2 O2 2.3527(9) 7_556 ?
CaM2 O1 2.3683(9) 2 ?
CaM2 O1 2.3683(8) . ?
CaM2 O3 2.5245(9) 4 ?
CaM2 O3 2.5245(9) 3_455 ?
CaM2 O3 2.7029(8) 7 ?
CaM2 O3 2.7029(8) 8_456 ?
CaM2 AlT 3.0734(4) 7_556 ?
CaM2 Si 3.0734(4) 8_455 ?
MgM2 O1A 1.9322(8) 2 ?
MgM2 O1 1.9322(8) . ?
MgM2 O1 1.9322(8) 2 ?
MgM2 O2 2.3017(9) 8_455 ?
MgM2 O2 2.3017(9) 7_556 ?
MgM2 O2A 2.3017(9) 7_556 ?
MgM2 O2A 2.3017(9) 8_455 ?
MgM2 MgM1 2.9161(5) 1_545 ?
MgM2 MgM1 2.9228(4) 5_565 ?
MgM2 MgM1 2.9228(4) 5_566 ?
MgM1 O2 2.0051(9) 3_455 ?
MgM1 O2 2.0051(9) 4 ?
MgM1 O1 2.0264(9) 6_566 ?
MgM1 O1 2.0264(9) 5_565 ?
MgM1 O1 2.0948(9) 1_565 ?
MgM1 O1 2.0948(9) 2_565 ?
MgM1 MgM2 2.9161(5) 1_565 ?
MgM1 MgM2 2.9228(4) 5_565 ?
MgM1 MgM2 2.9228(4) 5_566 ?
MgM1 MgM1 3.0986(6) 5_576 ?
MgM1 MgM1 3.0986(6) 5_575 ?
MgM1 Si 3.1792(4) 5_565 ?
Si O2 1.5955(9) . ?
Si O1 1.6129(8) . ?
Si O3 1.6626(8) . ?
Si O3A 1.6805(8) 6_556 ?
Si O3 1.6805(8) 6_556 ?
Si CaM2 3.0734(4) 7_556 ?
Si MgM1 3.1792(4) 5_565 ?
Si MgM1 3.2577(4) 1_545 ?
O1 MgM1 2.0264(9) 5_565 ?
O1 MgM1 2.0948(9) 1_545 ?
O2 MgM1 2.0051(9) 3_545 ?
O2 MgM2 2.3017(9) 7_556 ?
O2 CaM2 2.3527(9) 7_556 ?
O3 AlT 1.6805(8) 6 ?
O3 Si 1.6805(8) 6 ?
O3 O3 2.6467(4) 6 ?
O3 O3 2.6467(4) 6_556 ?
O3 CaM2 2.7029(8) 7 ?
 
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
MgM2 CaM2 O2 77.89(2) . 8_455 ?
MgM2 CaM2 O2 77.89(2) . 7_556 ?
O2 CaM2 O2 155.77(4) 8_455 7_556 ?
MgM2 CaM2 O1 35.83(2) . 2 ?
O2 CaM2 O1 83.94(3) 8_455 2 ?
O2 CaM2 O1 76.43(3) 7_556 2 ?
MgM2 CaM2 O1 35.83(2) . . ?
O2 CaM2 O1 76.43(3) 8_455 . ?
O2 CaM2 O1 83.94(3) 7_556 . ?
O1 CaM2 O1 71.66(4) 2 . ?
MgM2 CaM2 O3 138.743(19) . 4 ?
O2 CaM2 O3 139.16(3) 8_455 4 ?
O2 CaM2 O3 63.83(3) 7_556 4 ?
O1 CaM2 O3 135.34(3) 2 4 ?
O1 CaM2 O3 120.51(3) . 4 ?
MgM2 CaM2 O3 138.743(19) . 3_455 ?
O2 CaM2 O3 63.83(3) 8_455 3_455 ?
O2 CaM2 O3 139.16(3) 7_556 3_455 ?
O1 CaM2 O3 120.51(3) 2 3_455 ?
O1 CaM2 O3 135.34(3) . 3_455 ?
O3 CaM2 O3 82.51(4) 4 3_455 ?
MgM2 CaM2 O3 126.170(18) . 7 ?
O2 CaM2 O3 83.96(3) 8_455 7 ?
O2 CaM2 O3 110.66(3) 7_556 7 ?
O1 CaM2 O3 160.61(3) 2 7 ?
O1 CaM2 O3 90.78(3) . 7 ?
O3 CaM2 O3 60.723(15) 4 7 ?
O3 CaM2 O3 66.53(3) 3_455 7 ?
MgM2 CaM2 O3 126.170(18) . 8_456 ?
O2 CaM2 O3 110.66(3) 8_455 8_456 ?
O2 CaM2 O3 83.96(3) 7_556 8_456 ?
O1 CaM2 O3 90.78(3) 2 8_456 ?
O1 CaM2 O3 160.61(3) . 8_456 ?
O3 CaM2 O3 66.53(3) 4 8_456 ?
O3 CaM2 O3 60.723(15) 3_455 8_456 ?
O3 CaM2 O3 107.66(3) 7 8_456 ?
MgM2 CaM2 AlT 107.467(9) . 7_556 ?
O2 CaM2 AlT 170.35(2) 8_455 7_556 ?
O2 CaM2 AlT 30.70(2) 7_556 7_556 ?
O1 CaM2 AlT 105.14(2) 2 7_556 ?
O1 CaM2 AlT 103.03(2) . 7_556 ?
O3 CaM2 AlT 33.131(19) 4 7_556 ?
O3 CaM2 AlT 112.71(2) 3_455 7_556 ?
O3 CaM2 AlT 86.42(2) 7 7_556 ?
O3 CaM2 AlT 73.036(18) 8_456 7_556 ?
MgM2 CaM2 Si 107.467(9) . 8_455 ?
O2 CaM2 Si 30.70(2) 8_455 8_455 ?
O2 CaM2 Si 170.35(2) 7_556 8_455 ?
O1 CaM2 Si 103.03(2) 2 8_455 ?
O1 CaM2 Si 105.14(2) . 8_455 ?
O3 CaM2 Si 112.71(2) 4 8_455 ?
O3 CaM2 Si 33.131(19) 3_455 8_455 ?
O3 CaM2 Si 73.036(18) 7 8_455 ?
O3 CaM2 Si 86.42(2) 8_456 8_455 ?
AlT CaM2 Si 145.066(18) 7_556 8_455 ?
CaM2 MgM2 O1A 134.15(2) . 2 ?
CaM2 MgM2 O1 134.15(2) . . ?
O1A MgM2 O1 91.70(5) 2 . ?
CaM2 MgM2 O1 134.15(2) . 2 ?
O1A MgM2 O1 0.00(5) 2 2 ?
O1 MgM2 O1 91.70(5) . 2 ?
CaM2 MgM2 O2 87.99(2) . 8_455 ?
O1A MgM2 O2 96.04(3) 2 8_455 ?
O1 MgM2 O2 86.77(3) . 8_455 ?
O1 MgM2 O2 96.04(3) 2 8_455 ?
CaM2 MgM2 O2 87.99(2) . 7_556 ?
O1A MgM2 O2 86.77(3) 2 7_556 ?
O1 MgM2 O2 96.04(3) . 7_556 ?
O1 MgM2 O2 86.77(3) 2 7_556 ?
O2 MgM2 O2 175.99(4) 8_455 7_556 ?
CaM2 MgM2 O2A 87.99(2) . 7_556 ?
O1A MgM2 O2A 86.77(3) 2 7_556 ?
O1 MgM2 O2A 96.04(3) . 7_556 ?
O1 MgM2 O2A 86.77(3) 2 7_556 ?
O2 MgM2 O2A 175.99(4) 8_455 7_556 ?
O2 MgM2 O2A 0.00(5) 7_556 7_556 ?
CaM2 MgM2 O2A 87.99(2) . 8_455 ?
O1A MgM2 O2A 96.04(3) 2 8_455 ?
O1 MgM2 O2A 86.77(3) . 8_455 ?
O1 MgM2 O2A 96.04(3) 2 8_455 ?
O2 MgM2 O2A 0.0 8_455 8_455 ?
O2 MgM2 O2A 175.99(4) 7_556 8_455 ?
O2A MgM2 O2A 175.99(4) 7_556 8_455 ?
CaM2 MgM2 MgM1 180.0 . 1_545 ?
O1A MgM2 MgM1 45.85(2) 2 1_545 ?
O1 MgM2 MgM1 45.85(2) . 1_545 ?
O1 MgM2 MgM1 45.85(2) 2 1_545 ?
O2 MgM2 MgM1 92.01(2) 8_455 1_545 ?
O2 MgM2 MgM1 92.01(2) 7_556 1_545 ?
O2A MgM2 MgM1 92.01(2) 7_556 1_545 ?
O2A MgM2 MgM1 92.01(2) 8_455 1_545 ?
CaM2 MgM2 MgM1 115.897(10) . 5_565 ?
O1A MgM2 MgM1 96.60(3) 2 5_565 ?
O1 MgM2 MgM1 43.67(3) . 5_565 ?
O1 MgM2 MgM1 96.60(3) 2 5_565 ?
O2 MgM2 MgM1 43.13(2) 8_455 5_565 ?
O2 MgM2 MgM1 139.50(2) 7_556 5_565 ?
O2A MgM2 MgM1 139.50(2) 7_556 5_565 ?
O2A MgM2 MgM1 43.13(2) 8_455 5_565 ?
MgM1 MgM2 MgM1 64.103(10) 1_545 5_565 ?
CaM2 MgM2 MgM1 115.897(10) . 5_566 ?
O1A MgM2 MgM1 43.67(3) 2 5_566 ?
O1 MgM2 MgM1 96.60(3) . 5_566 ?
O1 MgM2 MgM1 43.67(3) 2 5_566 ?
O2 MgM2 MgM1 139.50(2) 8_455 5_566 ?
O2 MgM2 MgM1 43.13(2) 7_556 5_566 ?
O2A MgM2 MgM1 43.13(2) 7_556 5_566 ?
O2A MgM2 MgM1 139.50(2) 8_455 5_566 ?
MgM1 MgM2 MgM1 64.103(10) 1_545 5_566 ?
MgM1 MgM2 MgM1 128.207(19) 5_565 5_566 ?
O2 MgM1 O2 94.81(5) 3_455 4 ?
O2 MgM1 O1 92.84(4) 3_455 6_566 ?
O2 MgM1 O1 89.81(4) 4 6_566 ?
O2 MgM1 O1 89.81(4) 3_455 5_565 ?
O2 MgM1 O1 92.84(4) 4 5_565 ?
O1 MgM1 O1 176.08(6) 6_566 5_565 ?
O2 MgM1 O1 170.18(3) 3_455 1_565 ?
O2 MgM1 O1 91.68(3) 4 1_565 ?
O1 MgM1 O1 94.54(3) 6_566 1_565 ?
O1 MgM1 O1 82.51(4) 5_565 1_565 ?
O2 MgM1 O1 91.68(3) 3_455 2_565 ?
O2 MgM1 O1 170.18(3) 4 2_565 ?
O1 MgM1 O1 82.51(4) 6_566 2_565 ?
O1 MgM1 O1 94.54(3) 5_565 2_565 ?
O1 MgM1 O1 82.88(5) 1_565 2_565 ?
O2 MgM1 MgM2 132.59(3) 3_455 1_565 ?
O2 MgM1 MgM2 132.59(3) 4 1_565 ?
O1 MgM1 MgM2 88.04(3) 6_566 1_565 ?
O1 MgM1 MgM2 88.04(3) 5_565 1_565 ?
O1 MgM1 MgM2 41.44(2) 1_565 1_565 ?
O1 MgM1 MgM2 41.44(2) 2_565 1_565 ?
O2 MgM1 MgM2 91.64(3) 3_455 5_565 ?
O2 MgM1 MgM2 51.70(3) 4 5_565 ?
O1 MgM1 MgM2 141.49(3) 6_566 5_565 ?
O1 MgM1 MgM2 41.18(2) 5_565 5_565 ?
O1 MgM1 MgM2 86.61(2) 1_565 5_565 ?
O1 MgM1 MgM2 135.56(2) 2_565 5_565 ?
MgM2 MgM1 MgM2 115.897(10) 1_565 5_565 ?
O2 MgM1 MgM2 51.70(3) 3_455 5_566 ?
O2 MgM1 MgM2 91.64(3) 4 5_566 ?
O1 MgM1 MgM2 41.18(2) 6_566 5_566 ?
O1 MgM1 MgM2 141.49(3) 5_565 5_566 ?
O1 MgM1 MgM2 135.56(2) 1_565 5_566 ?
O1 MgM1 MgM2 86.61(2) 2_565 5_566 ?
MgM2 MgM1 MgM2 115.897(10) 1_565 5_566 ?
MgM2 MgM1 MgM2 128.207(19) 5_565 5_566 ?
O2 MgM1 MgM1 93.00(3) 3_455 5_576 ?
O2 MgM1 MgM1 131.60(3) 4 5_576 ?
O1 MgM1 MgM1 42.09(2) 6_566 5_576 ?
O1 MgM1 MgM1 134.90(3) 5_565 5_576 ?
O1 MgM1 MgM1 88.17(3) 1_565 5_576 ?
O1 MgM1 MgM1 40.42(2) 2_565 5_576 ?
MgM2 MgM1 MgM1 58.053(16) 1_565 5_576 ?
MgM2 MgM1 MgM1 173.95(3) 5_565 5_576 ?
MgM2 MgM1 MgM1 57.844(10) 5_566 5_576 ?
O2 MgM1 MgM1 131.60(3) 3_455 5_575 ?
O2 MgM1 MgM1 93.00(3) 4 5_575 ?
O1 MgM1 MgM1 134.90(3) 6_566 5_575 ?
O1 MgM1 MgM1 42.09(2) 5_565 5_575 ?
O1 MgM1 MgM1 40.42(2) 1_565 5_575 ?
O1 MgM1 MgM1 88.17(3) 2_565 5_575 ?
MgM2 MgM1 MgM1 58.053(16) 1_565 5_575 ?
MgM2 MgM1 MgM1 57.844(10) 5_565 5_575 ?
MgM2 MgM1 MgM1 173.95(3) 5_566 5_575 ?
MgM1 MgM1 MgM1 116.11(3) 5_576 5_575 ?
O2 MgM1 Si 69.96(3) 3_455 5_565 ?
O2 MgM1 Si 109.93(3) 4 5_565 ?
O1 MgM1 Si 154.33(2) 6_566 5_565 ?
O1 MgM1 Si 25.68(2) 5_565 5_565 ?
O1 MgM1 Si 100.89(2) 1_565 5_565 ?
O1 MgM1 Si 79.23(2) 2_565 5_565 ?
MgM2 MgM1 Si 90.075(11) 1_565 5_565 ?
MgM2 MgM1 Si 60.608(8) 5_565 5_565 ?
MgM2 MgM1 Si 119.316(11) 5_566 5_565 ?
MgM1 MgM1 Si 117.586(13) 5_576 5_565 ?
MgM1 MgM1 Si 62.504(8) 5_575 5_565 ?
O2 Si O1 118.10(4) . . ?
O2 Si O3 109.99(4) . . ?
O1 Si O3 109.81(4) . . ?
O2 Si O3A 104.02(5) . 6_556 ?
O1 Si O3A 109.29(4) . 6_556 ?
O3 Si O3A 104.68(3) . 6_556 ?
O2 Si O3 104.02(5) . 6_556 ?
O1 Si O3 109.29(4) . 6_556 ?
O3 Si O3 104.68(3) . 6_556 ?
O3A Si O3 0.00(5) 6_556 6_556 ?
O2 Si CaM2 48.83(3) . 7_556 ?
O1 Si CaM2 131.06(3) . 7_556 ?
O3 Si CaM2 118.92(3) . 7_556 ?
O3A Si CaM2 55.19(3) 6_556 7_556 ?
O3 Si CaM2 55.19(3) 6_556 7_556 ?
O2 Si MgM2 87.62(3) . . ?
O1 Si MgM2 32.52(3) . . ?
O3 Si MgM2 136.18(3) . . ?
O3A Si MgM2 109.48(3) 6_556 . ?
O3 Si MgM2 109.48(3) 6_556 . ?
CaM2 Si MgM2 103.065(10) 7_556 . ?
O2 Si MgM1 116.83(4) . 5_565 ?
O1 Si MgM1 32.99(3) . 5_565 ?
O3 Si MgM1 80.95(3) . 5_565 ?
O3A Si MgM1 134.16(3) 6_556 5_565 ?
O3 Si MgM1 134.16(3) 6_556 5_565 ?
CaM2 Si MgM1 157.407(14) 7_556 5_565 ?
MgM2 Si MgM1 55.584(8) . 5_565 ?
O2 Si MgM1 139.04(3) . 1_545 ?
O1 Si MgM1 32.88(3) . 1_545 ?
O3 Si MgM1 108.75(3) . 1_545 ?
O3A Si MgM1 78.26(3) 6_556 1_545 ?
O3 Si MgM1 78.26(3) 6_556 1_545 ?
CaM2 Si MgM1 118.874(11) 7_556 1_545 ?
MgM2 Si MgM1 54.645(9) . 1_545 ?
MgM1 Si MgM1 57.537(11) 5_565 1_545 ?
Si O1 MgM2 120.82(5) . . ?
Si O1 MgM1 121.33(5) . 5_565 ?
MgM2 O1 MgM1 95.15(4) . 5_565 ?
Si O1 MgM1 122.42(5) . 1_545 ?
MgM2 O1 MgM1 92.71(3) . 1_545 ?
MgM1 O1 MgM1 97.49(4) 5_565 1_545 ?
Si O1 CaM2 114.02(4) . . ?
MgM2 O1 CaM2 10.019(8) . . ?
MgM1 O1 CaM2 93.72(3) 5_565 . ?
MgM1 O1 CaM2 102.73(3) 1_545 . ?
Si O2 MgM1 144.90(6) . 3_545 ?
Si O2 MgM2 114.03(5) . 7_556 ?
MgM1 O2 MgM2 85.18(3) 3_545 7_556 ?
Si O2 CaM2 100.48(4) . 7_556 ?
MgM1 O2 CaM2 94.76(3) 3_545 7_556 ?
MgM2 O2 CaM2 14.118(10) 7_556 7_556 ?
Si O3 AlT 136.31(5) . 6 ?
Si O3 Si 136.31(5) . 6 ?
AlT O3 Si 0.00(2) 6 6 ?
Si O3 O3 151.84(5) . 6 ?
AlT O3 O3 37.42(3) 6 6 ?
Si O3 O3 37.42(3) 6 6 ?
Si O3 O3 37.90(2) . 6_556 ?
AlT O3 O3 131.41(6) 6 6_556 ?
Si O3 O3 131.41(6) 6 6_556 ?
O3 O3 O3 166.87(7) 6 6_556 ?
Si O3 CaM2 118.10(4) . 7 ?
AlT O3 CaM2 93.71(3) 6 7 ?
Si O3 CaM2 93.71(3) 6 7 ?
O3 O3 CaM2 56.30(2) 6 7 ?
O3 O3 CaM2 133.61(3) 6_556 7 ?
 
_diffrn_measured_fraction_theta_max    0.982
_diffrn_reflns_theta_full              45.07
_diffrn_measured_fraction_theta_full   0.982
_refine_diff_density_max    0.592
_refine_diff_density_min   -0.598
_refine_diff_density_rms    0.159
