 
data_di0
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Ca Ca0 Mg Mg0 O1.25 O-4.75 Si2 Si0'
_chemical_formula_weight          216.55
 
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'
 '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'
 
_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                    9.7448(2)
_cell_length_b                    8.92280(10)
_cell_length_c                    5.2497(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  106.021(2)
_cell_angle_gamma                 90.00
_cell_volume                      438.74(2)
_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     3.278
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              438
_exptl_absorpt_coefficient_mu     0.894
_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             4914
_diffrn_reflns_av_R_equivalents   0.0396
_diffrn_reflns_av_sigmaI/netI     0.0366
_diffrn_reflns_limit_h_min        -17
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -9
_diffrn_reflns_limit_l_max        7
_diffrn_reflns_theta_min          3.15
_diffrn_reflns_theta_max          39.98
_reflns_number_total              1360
_reflns_number_gt                 1112
_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)+(0.0399P)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          1360
_refine_ls_number_parameters      56
_refine_ls_number_restraints      4
_refine_ls_R_factor_all           0.0586
_refine_ls_R_factor_gt            0.0374
_refine_ls_wR_factor_ref          0.0829
_refine_ls_wR_factor_gt           0.0757
_refine_ls_goodness_of_fit_ref    1.093
_refine_ls_restrained_S_all       1.092
_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 0.30065(5) 0.2500 0.00916(11) Uani 0.955(2) 2 d SP . .
MgM2 Mg+2 0.0000 0.2338 0.2500 0.006(3) Uiso 0.045(2) 2 d SP . .
MgM1 Mg+2 0.0000 0.90768(8) 0.2500 0.00635(13) Uani 1 2 d S . .
Si Si+2 0.28690(4) 0.09325(4) 0.23108(7) 0.00531(9) Uani 1 1 d . . .
O1 O 0.11620(11) 0.08778(11) 0.14298(19) 0.00666(17) Uani 0.192(4) 1 d P . .
O1A O-2 0.11620(11) 0.08778(11) 0.14298(19) 0.00666(17) Uani 0.808(4) 1 d P . .
O2 O 0.36191(12) 0.24963(12) 0.3212(2) 0.00960(19) Uani 0.208(4) 1 d P . .
O2A O-2 0.36191(12) 0.24963(12) 0.3212(2) 0.00960(19) Uani 0.792(4) 1 d P . .
O3 O 0.35091(11) 0.01859(12) -0.00371(19) 0.00799(18) Uani 0.194(4) 1 d P . .
O3A O-2 0.35091(11) 0.01859(12) -0.00371(19) 0.00799(18) Uani 0.806(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 0.5965(5) . ?
CaM2 O2 2.3252(11) 8_455 ?
CaM2 O2 2.3252(11) 7_556 ?
CaM2 O1 2.3572(11) . ?
CaM2 O1 2.3572(11) 2 ?
CaM2 O3 2.5687(11) 4 ?
CaM2 O3 2.5687(11) 3_455 ?
CaM2 O3 2.7241(11) 7 ?
CaM2 O3 2.7241(11) 8_456 ?
CaM2 Si 3.0834(4) 8_455 ?
CaM2 MgM1 3.2164(5) 5_565 ?
MgM2 O1 1.9096(10) . ?
MgM2 O1 1.9096(10) 2 ?
MgM2 O2 2.2863(11) 7_556 ?
MgM2 O2 2.2863(10) 8_455 ?
MgM2 MgM1 2.9099(7) 1_545 ?
MgM2 MgM1 2.9126(3) 5_565 ?
MgM2 MgM1 2.9126(3) 5_566 ?
MgM2 O3 3.0453(11) 4 ?
MgM2 O3 3.0453(11) 3_455 ?
MgM2 O3 3.1146(11) 7 ?
MgM1 O2 2.0535(12) 3_455 ?
MgM1 O2 2.0535(12) 4 ?
MgM1 O1 2.0617(10) 6_566 ?
MgM1 O1 2.0617(10) 5_565 ?
MgM1 O1 2.1287(12) 1_565 ?
MgM1 O1 2.1287(12) 2_565 ?
MgM1 MgM2 2.9099(7) 1_565 ?
MgM1 MgM2 2.9126(3) 5_565 ?
MgM1 MgM2 2.9126(3) 5_566 ?
MgM1 MgM1 3.0991(8) 5_576 ?
MgM1 MgM1 3.0991(8) 5_575 ?
MgM1 Si 3.2090(4) 5_565 ?
Si O2 1.5857(11) . ?
Si O1 1.5996(11) . ?
Si O3 1.6662(11) . ?
Si O3 1.6864(11) 6_556 ?
Si O3A 1.6864(11) 6_556 ?
Si CaM2 3.0834(4) 7_556 ?
Si MgM1 3.2090(4) 5_565 ?
Si CaM2 3.3203(5) 3_545 ?
O1 MgM1 2.0617(10) 5_565 ?
O1 MgM1 2.1287(12) 1_545 ?
O2 MgM1 2.0535(12) 3_545 ?
O2 MgM2 2.2863(10) 7_556 ?
O2 CaM2 2.3252(11) 7_556 ?
O3 Si 1.6864(11) 6 ?
O3 O3 2.6457(3) 6 ?
O3 O3 2.6457(3) 6_556 ?
O3 CaM2 2.7241(11) 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 78.88(3) . 8_455 ?
MgM2 CaM2 O2 78.88(3) . 7_556 ?
O2 CaM2 O2 157.75(6) 8_455 7_556 ?
MgM2 CaM2 O1 36.32(3) . . ?
O2 CaM2 O1 78.55(4) 8_455 . ?
O2 CaM2 O1 83.54(4) 7_556 . ?
MgM2 CaM2 O1 36.32(3) . 2 ?
O2 CaM2 O1 83.54(4) 8_455 2 ?
O2 CaM2 O1 78.55(4) 7_556 2 ?
O1 CaM2 O1 72.63(5) . 2 ?
MgM2 CaM2 O3 139.20(2) . 4 ?
O2 CaM2 O3 137.85(4) 8_455 4 ?
O2 CaM2 O3 63.30(4) 7_556 4 ?
O1 CaM2 O3 119.57(3) . 4 ?
O1 CaM2 O3 136.60(3) 2 4 ?
MgM2 CaM2 O3 139.20(2) . 3_455 ?
O2 CaM2 O3 63.30(4) 8_455 3_455 ?
O2 CaM2 O3 137.85(4) 7_556 3_455 ?
O1 CaM2 O3 136.60(3) . 3_455 ?
O1 CaM2 O3 119.57(3) 2 3_455 ?
O3 CaM2 O3 81.59(5) 4 3_455 ?
MgM2 CaM2 O3 126.30(2) . 7 ?
O2 CaM2 O3 84.07(3) 8_455 7 ?
O2 CaM2 O3 109.37(3) 7_556 7 ?
O1 CaM2 O3 90.56(3) . 7 ?
O1 CaM2 O3 160.80(3) 2 7 ?
O3 CaM2 O3 59.897(18) 4 7 ?
O3 CaM2 O3 66.74(4) 3_455 7 ?
MgM2 CaM2 O3 126.30(2) . 8_456 ?
O2 CaM2 O3 109.37(3) 8_455 8_456 ?
O2 CaM2 O3 84.07(3) 7_556 8_456 ?
O1 CaM2 O3 160.80(3) . 8_456 ?
O1 CaM2 O3 90.56(3) 2 8_456 ?
O3 CaM2 O3 66.74(4) 4 8_456 ?
O3 CaM2 O3 59.897(18) 3_455 8_456 ?
O3 CaM2 O3 107.39(5) 7 8_456 ?
MgM2 CaM2 Si 107.882(11) . 8_455 ?
O2 CaM2 Si 30.15(3) 8_455 8_455 ?
O2 CaM2 Si 169.49(3) 7_556 8_455 ?
O1 CaM2 Si 106.71(3) . 8_455 ?
O1 CaM2 Si 101.96(3) 2 8_455 ?
O3 CaM2 Si 111.86(3) 4 8_455 ?
O3 CaM2 Si 33.16(2) 3_455 8_455 ?
O3 CaM2 Si 73.51(2) 7 8_455 ?
O3 CaM2 Si 85.42(2) 8_456 8_455 ?
MgM2 CaM2 MgM1 54.695(12) . 5_565 ?
O2 CaM2 MgM1 39.54(3) 8_455 5_565 ?
O2 CaM2 MgM1 123.24(3) 7_556 5_565 ?
O1 CaM2 MgM1 39.79(2) . 5_565 ?
O1 CaM2 MgM1 80.62(3) 2 5_565 ?
O3 CaM2 MgM1 137.16(2) 4 5_565 ?
O3 CaM2 MgM1 98.15(2) 3_455 5_565 ?
O3 CaM2 MgM1 80.49(2) 7 5_565 ?
O3 CaM2 MgM1 148.17(2) 8_456 5_565 ?
Si CaM2 MgM1 66.929(11) 8_455 5_565 ?
CaM2 MgM2 O1 133.02(3) . . ?
CaM2 MgM2 O1 133.02(3) . 2 ?
O1 MgM2 O1 93.95(6) . 2 ?
CaM2 MgM2 O2 86.29(3) . 7_556 ?
O1 MgM2 O2 95.63(4) . 7_556 ?
O1 MgM2 O2 89.43(4) 2 7_556 ?
CaM2 MgM2 O2 86.29(3) . 8_455 ?
O1 MgM2 O2 89.43(4) . 8_455 ?
O1 MgM2 O2 95.63(4) 2 8_455 ?
O2 MgM2 O2 172.59(5) 7_556 8_455 ?
CaM2 MgM2 MgM1 180.0 . 1_545 ?
O1 MgM2 MgM1 46.98(3) . 1_545 ?
O1 MgM2 MgM1 46.98(3) 2 1_545 ?
O2 MgM2 MgM1 93.71(3) 7_556 1_545 ?
O2 MgM2 MgM1 93.71(3) 8_455 1_545 ?
CaM2 MgM2 MgM1 115.684(13) . 5_565 ?
O1 MgM2 MgM1 44.90(3) . 5_565 ?
O1 MgM2 MgM1 96.71(3) 2 5_565 ?
O2 MgM2 MgM1 140.25(3) 7_556 5_565 ?
O2 MgM2 MgM1 44.53(3) 8_455 5_565 ?
MgM1 MgM2 MgM1 64.316(13) 1_545 5_565 ?
CaM2 MgM2 MgM1 115.684(13) . 5_566 ?
O1 MgM2 MgM1 96.71(3) . 5_566 ?
O1 MgM2 MgM1 44.90(3) 2 5_566 ?
O2 MgM2 MgM1 44.53(3) 7_556 5_566 ?
O2 MgM2 MgM1 140.25(3) 8_455 5_566 ?
MgM1 MgM2 MgM1 64.316(13) 1_545 5_566 ?
MgM1 MgM2 MgM1 128.63(3) 5_565 5_566 ?
CaM2 MgM2 O3 33.443(19) . 4 ?
O1 MgM2 O3 116.61(4) . 4 ?
O1 MgM2 O3 133.69(3) 2 4 ?
O2 MgM2 O3 55.62(3) 7_556 4 ?
O2 MgM2 O3 117.18(3) 8_455 4 ?
MgM1 MgM2 O3 146.557(19) 1_545 4 ?
MgM1 MgM2 O3 129.58(2) 5_565 4 ?
MgM1 MgM2 O3 94.94(2) 5_566 4 ?
CaM2 MgM2 O3 33.443(19) . 3_455 ?
O1 MgM2 O3 133.69(3) . 3_455 ?
O1 MgM2 O3 116.61(4) 2 3_455 ?
O2 MgM2 O3 117.18(3) 7_556 3_455 ?
O2 MgM2 O3 55.62(3) 8_455 3_455 ?
MgM1 MgM2 O3 146.557(19) 1_545 3_455 ?
MgM1 MgM2 O3 94.94(2) 5_565 3_455 ?
MgM1 MgM2 O3 129.58(2) 5_566 3_455 ?
O3 MgM2 O3 66.89(4) 4 3_455 ?
CaM2 MgM2 O3 44.817(19) . 7 ?
O1 MgM2 O3 88.82(4) . 7 ?
O1 MgM2 O3 171.32(3) 2 7 ?
O2 MgM2 O3 98.49(3) 7_556 7 ?
O2 MgM2 O3 76.15(3) 8_455 7 ?
MgM1 MgM2 O3 135.183(19) 1_545 7 ?
MgM1 MgM2 O3 79.47(2) 5_565 7 ?
MgM1 MgM2 O3 142.90(2) 5_566 7 ?
O3 MgM2 O3 50.857(10) 4 7 ?
O3 MgM2 O3 56.46(3) 3_455 7 ?
O2 MgM1 O2 93.26(7) 3_455 4 ?
O2 MgM1 O1 92.17(4) 3_455 6_566 ?
O2 MgM1 O1 89.38(4) 4 6_566 ?
O2 MgM1 O1 89.38(4) 3_455 5_565 ?
O2 MgM1 O1 92.17(4) 4 5_565 ?
O1 MgM1 O1 177.75(7) 6_566 5_565 ?
O2 MgM1 O1 171.69(5) 3_455 1_565 ?
O2 MgM1 O1 92.71(4) 4 1_565 ?
O1 MgM1 O1 93.67(4) 6_566 1_565 ?
O1 MgM1 O1 84.62(4) 5_565 1_565 ?
O2 MgM1 O1 92.71(4) 3_455 2_565 ?
O2 MgM1 O1 171.69(5) 4 2_565 ?
O1 MgM1 O1 84.62(4) 6_566 2_565 ?
O1 MgM1 O1 93.67(4) 5_565 2_565 ?
O1 MgM1 O1 81.96(6) 1_565 2_565 ?
O2 MgM1 MgM2 133.37(3) 3_455 1_565 ?
O2 MgM1 MgM2 133.37(4) 4 1_565 ?
O1 MgM1 MgM2 88.87(3) 6_566 1_565 ?
O1 MgM1 MgM2 88.87(3) 5_565 1_565 ?
O1 MgM1 MgM2 40.98(3) 1_565 1_565 ?
O1 MgM1 MgM2 40.98(3) 2_565 1_565 ?
O2 MgM1 MgM2 91.69(4) 3_455 5_565 ?
O2 MgM1 MgM2 51.34(3) 4 5_565 ?
O1 MgM1 MgM2 140.69(4) 6_566 5_565 ?
O1 MgM1 MgM2 40.83(3) 5_565 5_565 ?
O1 MgM1 MgM2 87.54(3) 1_565 5_565 ?
O1 MgM1 MgM2 134.21(3) 2_565 5_565 ?
MgM2 MgM1 MgM2 115.684(13) 1_565 5_565 ?
O2 MgM1 MgM2 51.34(3) 3_455 5_566 ?
O2 MgM1 MgM2 91.69(4) 4 5_566 ?
O1 MgM1 MgM2 40.83(3) 6_566 5_566 ?
O1 MgM1 MgM2 140.69(4) 5_565 5_566 ?
O1 MgM1 MgM2 134.21(3) 1_565 5_566 ?
O1 MgM1 MgM2 87.54(3) 2_565 5_566 ?
MgM2 MgM1 MgM2 115.684(13) 1_565 5_566 ?
MgM2 MgM1 MgM2 128.63(3) 5_565 5_566 ?
O2 MgM1 MgM1 93.31(3) 3_455 5_576 ?
O2 MgM1 MgM1 132.26(3) 4 5_576 ?
O1 MgM1 MgM1 43.15(3) 6_566 5_576 ?
O1 MgM1 MgM1 135.13(4) 5_565 5_576 ?
O1 MgM1 MgM1 86.94(4) 1_565 5_576 ?
O1 MgM1 MgM1 41.48(3) 2_565 5_576 ?
MgM2 MgM1 MgM1 57.88(2) 1_565 5_576 ?
MgM2 MgM1 MgM1 173.57(4) 5_565 5_576 ?
MgM2 MgM1 MgM1 57.800(10) 5_566 5_576 ?
O2 MgM1 MgM1 132.26(3) 3_455 5_575 ?
O2 MgM1 MgM1 93.31(3) 4 5_575 ?
O1 MgM1 MgM1 135.13(4) 6_566 5_575 ?
O1 MgM1 MgM1 43.15(3) 5_565 5_575 ?
O1 MgM1 MgM1 41.48(3) 1_565 5_575 ?
O1 MgM1 MgM1 86.94(4) 2_565 5_575 ?
MgM2 MgM1 MgM1 57.88(2) 1_565 5_575 ?
MgM2 MgM1 MgM1 57.800(10) 5_565 5_575 ?
MgM2 MgM1 MgM1 173.57(4) 5_566 5_575 ?
MgM1 MgM1 MgM1 115.77(5) 5_576 5_575 ?
O2 MgM1 Si 70.68(3) 3_455 5_565 ?
O2 MgM1 Si 109.11(3) 4 5_565 ?
O1 MgM1 Si 154.98(3) 6_566 5_565 ?
O1 MgM1 Si 25.03(3) 5_565 5_565 ?
O1 MgM1 Si 101.86(3) 1_565 5_565 ?
O1 MgM1 Si 78.36(3) 2_565 5_565 ?
MgM2 MgM1 Si 90.147(15) 1_565 5_565 ?
MgM2 MgM1 Si 60.418(8) 5_565 5_565 ?
MgM2 MgM1 Si 119.436(12) 5_566 5_565 ?
MgM1 MgM1 Si 117.664(17) 5_576 5_565 ?
MgM1 MgM1 Si 62.512(7) 5_575 5_565 ?
O2 Si O1 118.04(6) . . ?
O2 Si O3 109.68(6) . . ?
O1 Si O3 110.22(6) . . ?
O2 Si O3 103.85(6) . 6_556 ?
O1 Si O3 109.80(5) . 6_556 ?
O3 Si O3 104.21(4) . 6_556 ?
O2 Si O3A 103.85(6) . 6_556 ?
O1 Si O3A 109.80(5) . 6_556 ?
O3 Si O3A 104.21(4) . 6_556 ?
O3 Si O3A 0.00(9) 6_556 6_556 ?
O2 Si CaM2 47.43(4) . 7_556 ?
O1 Si CaM2 131.14(4) . 7_556 ?
O3 Si CaM2 118.55(4) . 7_556 ?
O3 Si CaM2 56.42(4) 6_556 7_556 ?
O3A Si CaM2 56.42(4) 6_556 7_556 ?
O2 Si MgM1 117.83(5) . 5_565 ?
O1 Si MgM1 33.04(4) . 5_565 ?
O3 Si MgM1 80.76(4) . 5_565 ?
O3 Si MgM1 133.76(4) 6_556 5_565 ?
O3A Si MgM1 133.76(4) 6_556 5_565 ?
CaM2 Si MgM1 157.542(19) 7_556 5_565 ?
O2 Si CaM2 116.75(4) . 3_545 ?
O1 Si CaM2 125.21(4) . 3_545 ?
O3 Si CaM2 49.39(4) . 3_545 ?
O3 Si CaM2 54.85(4) 6_556 3_545 ?
O3A Si CaM2 54.85(4) 6_556 3_545 ?
CaM2 Si CaM2 87.241(13) 7_556 3_545 ?
MgM1 Si CaM2 115.049(16) 5_565 3_545 ?
O2 Si CaM2 79.99(4) . . ?
O1 Si CaM2 38.91(4) . . ?
O3 Si CaM2 136.29(4) . . ?
O3 Si CaM2 114.87(4) 6_556 . ?
O3A Si CaM2 114.87(4) 6_556 . ?
CaM2 Si CaM2 99.608(11) 7_556 . ?
MgM1 Si CaM2 58.400(11) 5_565 . ?
CaM2 Si CaM2 161.090(17) 3_545 . ?
Si O1 MgM2 123.22(6) . . ?
Si O1 MgM1 121.93(6) . 5_565 ?
MgM2 O1 MgM1 94.27(4) . 5_565 ?
Si O1 MgM1 122.22(6) . 1_545 ?
MgM2 O1 MgM1 92.04(5) . 1_545 ?
MgM1 O1 MgM1 95.38(4) 5_565 1_545 ?
Si O1 CaM2 115.86(5) . . ?
MgM2 O1 CaM2 10.660(10) . . ?
MgM1 O1 CaM2 93.17(4) 5_565 . ?
MgM1 O1 CaM2 102.70(4) 1_545 . ?
Si O2 MgM1 145.20(7) . 3_545 ?
Si O2 MgM2 116.63(6) . 7_556 ?
MgM1 O2 MgM2 84.13(4) 3_545 7_556 ?
Si O2 CaM2 102.42(5) . 7_556 ?
MgM1 O2 CaM2 94.33(4) 3_545 7_556 ?
MgM2 O2 CaM2 14.832(13) 7_556 7_556 ?
Si O3 Si 135.94(7) . 6 ?
Si O3 O3 152.44(6) . 6 ?
Si O3 O3 37.63(3) 6 6 ?
Si O3 O3 38.16(3) . 6_556 ?
Si O3 O3 130.06(7) 6 6_556 ?
O3 O3 O3 165.59(9) 6 6_556 ?
Si O3 CaM2 118.16(5) . 7 ?
Si O3 CaM2 94.74(4) 6 7 ?
O3 O3 CaM2 57.13(3) 6 7 ?
O3 O3 CaM2 133.72(5) 6_556 7 ?
 
_diffrn_measured_fraction_theta_max    0.999
_diffrn_reflns_theta_full              39.98
_diffrn_measured_fraction_theta_full   0.999
_refine_diff_density_max    0.917
_refine_diff_density_min   -0.661
_refine_diff_density_rms    0.165
