# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1061999'
_audit_update_record             
;
2015-04-27 deposited with the CCDC.
2015-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'F2 Mg5 O8 Si2'
_chemical_formula_weight         343.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.774(2)
_cell_length_b                   4.6585(11)
_cell_length_c                   10.254(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.516(15)
_cell_angle_gamma                90.00
_cell_volume                     350.00(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1311
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      27.37

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.262
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             340
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0644
_exptl_absorpt_correction_T_max  0.0877
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4223
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         24.96
_reflns_number_total             615
_reflns_number_gt                549
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1129P)²+3.1344P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         615
_refine_ls_number_parameters     80
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0671
_refine_ls_wR_factor_ref         0.1981
_refine_ls_wR_factor_gt          0.1935
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_restrained_S_all      1.181
_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 1.2041(3) 0.0764(5) 0.6445(3) 0.0247(8) Uani 1 1 d . . .
Mg1 Mg 0.5798(3) 0.4925(4) 0.3867(2) 0.0035(7) Uani 1 1 d . . .
Mg2 Mg 0.8015(3) 1.0067(4) 0.6730(2) 0.0022(7) Uani 1 1 d . . .
Mg3 Mg 1.0000 0.5000 0.5000 0.0039(8) Uani 1 2 d S . .
O1 O 0.7921(6) 0.7692(11) 0.5040(5) 0.0129(12) Uani 1 1 d . . .
O2 O 0.3708(6) 0.2766(10) 0.2555(4) 0.0081(11) Uani 1 1 d . . .
O3 O 1.0277(6) 0.2234(11) 0.6664(4) 0.0109(11) Uani 1 1 d . . .
O4 O 1.2070(6) -0.2594(10) 0.6453(4) 0.0057(11) Uani 1 1 d . . .
F1 F 0.6026(5) 0.2723(8) 0.5582(4) 0.0071(9) Uani 1 1 d . . .


_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 O4 1.564(5) . ?
Si1 O2 1.567(5) 4_666 ?
Si1 O3 1.614(5) . ?
Si1 O1 1.693(6) 3_766 ?
Si1 Mg1 2.705(3) 3_766 ?
Si1 Mg2 2.752(3) 2_746 ?
Si1 Mg1 3.155(3) 4_666 ?
Si1 Mg1 3.211(3) 3_756 ?
Si1 Mg3 3.217(3) 1_545 ?
Si1 Mg2 3.255(3) 1_545 ?
Si1 Mg2 3.255(3) 2_736 ?
Si1 Mg2 3.265(3) 3_766 ?
Mg1 F1 1.992(4) . ?
Mg1 O2 2.000(5) . ?
Mg1 F1 2.016(4) 3_666 ?
Mg1 O4 2.097(5) 3_756 ?
Mg1 O2 2.097(5) 2_655 ?
Mg1 O1 2.123(5) . ?
Mg1 Si1 2.705(3) 3_766 ?
Mg1 Mg1 2.978(4) 3_666 ?
Mg1 Si1 3.155(3) 4_465 ?
Mg1 Mg2 3.209(3) 4_575 ?
Mg1 Si1 3.211(3) 3_756 ?
Mg1 Mg1 3.536(3) 2_645 ?
Mg2 F1 2.023(4) 1_565 ?
Mg2 O1 2.037(5) . ?
Mg2 O3 2.048(5) 1_565 ?
Mg2 O2 2.175(5) 3_666 ?
Mg2 O4 2.178(5) 2_766 ?
Mg2 O3 2.181(5) 2_756 ?
Mg2 Si1 2.752(3) 2_756 ?
Mg2 Mg3 3.188(2) 2_756 ?
Mg2 Mg1 3.209(3) 4_576 ?
Mg2 Si1 3.255(3) 1_565 ?
Mg2 Si1 3.255(3) 2_766 ?
Mg2 Si1 3.265(3) 3_766 ?
Mg3 O1 2.057(4) 3_766 ?
Mg3 O1 2.057(4) . ?
Mg3 O3 2.091(5) . ?
Mg3 O3 2.091(5) 3_766 ?
Mg3 O4 2.113(4) 1_565 ?
Mg3 O4 2.113(4) 3_756 ?
Mg3 Si1 2.653(2) 3_766 ?
Mg3 Mg1 3.080(2) 3_766 ?
Mg3 Mg2 3.188(2) 2_746 ?
Mg3 Mg2 3.188(2) 4_575 ?
Mg3 Si1 3.217(3) 3_756 ?
Mg3 Si1 3.217(3) 1_565 ?
O1 Si1 1.693(6) 3_766 ?
O2 Si1 1.567(5) 4_465 ?
O2 Mg1 2.097(5) 2_645 ?
O2 Mg2 2.175(5) 3_666 ?
O3 Mg2 2.048(5) 1_545 ?
O3 Mg2 2.181(5) 2_746 ?
O4 Mg1 2.097(5) 3_756 ?
O4 Mg3 2.113(4) 1_545 ?
O4 Mg2 2.178(5) 2_736 ?
F1 Mg1 2.016(4) 3_666 ?
F1 Mg2 2.023(4) 1_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
O4 Si1 O2 115.2(3) . 4_666 ?
O4 Si1 O3 115.8(3) . . ?
O2 Si1 O3 104.4(3) 4_666 . ?
O4 Si1 O1 115.1(3) . 3_766 ?
O2 Si1 O1 102.0(3) 4_666 3_766 ?
O3 Si1 O1 102.5(3) . 3_766 ?
O4 Si1 Mg1 137.3(2) . 3_766 ?
O2 Si1 Mg1 50.66(18) 4_666 3_766 ?
O3 Si1 Mg1 107.0(2) . 3_766 ?
O1 Si1 Mg1 51.68(17) 3_766 3_766 ?
O4 Si1 Mg2 136.8(2) . 2_746 ?
O2 Si1 Mg2 52.09(18) 4_666 2_746 ?
O3 Si1 Mg2 52.38(18) . 2_746 ?
O1 Si1 Mg2 108.1(2) 3_766 2_746 ?
Mg1 Si1 Mg2 72.02(8) 3_766 2_746 ?
O4 Si1 Mg1 83.47(19) . 4_666 ?
O2 Si1 Mg1 31.77(18) 4_666 4_666 ?
O3 Si1 Mg1 122.7(2) . 4_666 ?
O1 Si1 Mg1 117.47(19) 3_766 4_666 ?
Mg1 Si1 Mg1 73.77(8) 3_766 4_666 ?
Mg2 Si1 Mg1 76.10(8) 2_746 4_666 ?
O4 Si1 Mg1 33.69(17) . 3_756 ?
O2 Si1 Mg1 95.72(19) 4_666 3_756 ?
O3 Si1 Mg1 149.5(2) . 3_756 ?
O1 Si1 Mg1 95.39(19) 3_766 3_756 ?
Mg1 Si1 Mg1 103.56(10) 3_766 3_756 ?
Mg2 Si1 Mg1 142.82(11) 2_746 3_756 ?
Mg1 Si1 Mg1 67.47(7) 4_666 3_756 ?
O4 Si1 Mg3 34.10(17) . 1_545 ?
O2 Si1 Mg3 149.3(2) 4_666 1_545 ?
O3 Si1 Mg3 96.1(2) . 1_545 ?
O1 Si1 Mg3 95.42(19) 3_766 1_545 ?
Mg1 Si1 Mg3 142.67(10) 3_766 1_545 ?
Mg2 Si1 Mg3 143.47(10) 2_746 1_545 ?
Mg1 Si1 Mg3 117.52(8) 4_666 1_545 ?
Mg1 Si1 Mg3 57.26(6) 3_756 1_545 ?
O4 Si1 Mg2 84.99(19) . 1_545 ?
O2 Si1 Mg2 124.40(19) 4_666 1_545 ?
O3 Si1 Mg2 31.00(18) . 1_545 ?
O1 Si1 Mg2 115.42(18) 3_766 1_545 ?
Mg1 Si1 Mg2 137.60(10) 3_766 1_545 ?
Mg2 Si1 Mg2 77.15(8) 2_746 1_545 ?
Mg1 Si1 Mg2 125.74(10) 4_666 1_545 ?
Mg1 Si1 Mg2 118.53(9) 3_756 1_545 ?
Mg3 Si1 Mg2 67.49(6) 1_545 1_545 ?
O4 Si1 Mg2 35.42(17) . 2_736 ?
O2 Si1 Mg2 96.07(19) 4_666 2_736 ?
O3 Si1 Mg2 95.21(19) . 2_736 ?
O1 Si1 Mg2 150.5(2) 3_766 2_736 ?
Mg1 Si1 Mg2 143.25(11) 3_766 2_736 ?
Mg2 Si1 Mg2 101.35(10) 2_746 2_736 ?
Mg1 Si1 Mg2 69.60(7) 4_666 2_736 ?
Mg1 Si1 Mg2 59.50(7) 3_756 2_736 ?
Mg3 Si1 Mg2 59.02(6) 1_545 2_736 ?
Mg2 Si1 Mg2 70.69(7) 1_545 2_736 ?
O4 Si1 Mg2 83.21(19) . 3_766 ?
O2 Si1 Mg2 120.52(19) 4_666 3_766 ?
O3 Si1 Mg2 117.38(19) . 3_766 ?
O1 Si1 Mg2 31.99(17) 3_766 3_766 ?
Mg1 Si1 Mg2 76.81(8) 3_766 3_766 ?
Mg2 Si1 Mg2 140.02(10) 2_746 3_766 ?
Mg1 Si1 Mg2 118.25(9) 4_666 3_766 ?
Mg1 Si1 Mg2 68.64(7) 3_756 3_766 ?
Mg3 Si1 Mg2 66.51(6) 1_545 3_766 ?
Mg2 Si1 Mg2 112.63(8) 1_545 3_766 ?
Mg2 Si1 Mg2 118.57(8) 2_736 3_766 ?
F1 Mg1 O2 98.50(19) . . ?
F1 Mg1 F1 84.04(17) . 3_666 ?
O2 Mg1 F1 88.43(18) . 3_666 ?
F1 Mg1 O4 91.68(18) . 3_756 ?
O2 Mg1 O4 98.1(2) . 3_756 ?
F1 Mg1 O4 172.67(19) 3_666 3_756 ?
F1 Mg1 O2 162.9(2) . 2_655 ?
O2 Mg1 O2 98.39(14) . 2_655 ?
F1 Mg1 O2 99.27(18) 3_666 2_655 ?
O4 Mg1 O2 83.12(19) 3_756 2_655 ?
F1 Mg1 O1 89.40(19) . . ?
O2 Mg1 O1 171.7(2) . . ?
F1 Mg1 O1 89.87(17) 3_666 . ?
O4 Mg1 O1 84.11(19) 3_756 . ?
O2 Mg1 O1 73.9(2) 2_655 . ?
F1 Mg1 Si1 127.68(15) . 3_766 ?
O2 Mg1 Si1 133.67(17) . 3_766 ?
F1 Mg1 Si1 98.77(14) 3_666 3_766 ?
O4 Mg1 Si1 79.13(15) 3_756 3_766 ?
O2 Mg1 Si1 35.31(15) 2_655 3_766 ?
O1 Mg1 Si1 38.75(15) . 3_766 ?
F1 Mg1 Mg1 42.33(11) . 3_666 ?
O2 Mg1 Mg1 94.61(16) . 3_666 ?
F1 Mg1 Mg1 41.71(11) 3_666 3_666 ?
O4 Mg1 Mg1 133.72(17) 3_756 3_666 ?
O2 Mg1 Mg1 138.45(17) 2_655 3_666 ?
O1 Mg1 Mg1 89.52(16) . 3_666 ?
Si1 Mg1 Mg1 120.81(12) 3_766 3_666 ?
F1 Mg1 Si1 115.37(14) . 4_465 ?
O2 Mg1 Si1 24.36(15) . 4_465 ?
F1 Mg1 Si1 73.92(13) 3_666 4_465 ?
O4 Mg1 Si1 113.35(15) 3_756 4_465 ?
O2 Mg1 Si1 81.58(16) 2_655 4_465 ?
O1 Mg1 Si1 147.98(17) . 4_465 ?
Si1 Mg1 Si1 115.51(10) 3_766 4_465 ?
Mg1 Mg1 Si1 95.69(11) 3_666 4_465 ?
F1 Mg1 Mg2 133.91(14) . 4_575 ?
O2 Mg1 Mg2 92.41(14) . 4_575 ?
F1 Mg1 Mg2 141.19(14) 3_666 4_575 ?
O4 Mg1 Mg2 42.33(13) 3_756 4_575 ?
O2 Mg1 Mg2 42.24(13) 2_655 4_575 ?
O1 Mg1 Mg2 83.84(15) . 4_575 ?
Si1 Mg1 Mg2 54.67(7) 3_766 4_575 ?
Mg1 Mg1 Mg2 172.57(12) 3_666 4_575 ?
Si1 Mg1 Mg2 91.71(8) 4_465 4_575 ?
F1 Mg1 Si1 76.56(13) . 3_756 ?
O2 Mg1 Si1 81.51(15) . 3_756 ?
F1 Mg1 Si1 156.48(14) 3_666 3_756 ?
O4 Mg1 Si1 24.44(13) 3_756 3_756 ?
O2 Mg1 Si1 103.18(15) 2_655 3_756 ?
O1 Mg1 Si1 102.94(15) . 3_756 ?
Si1 Mg1 Si1 103.56(10) 3_766 3_756 ?
Mg1 Mg1 Si1 117.73(11) 3_666 3_756 ?
Si1 Mg1 Si1 102.42(9) 4_465 3_756 ?
Mg2 Mg1 Si1 60.94(7) 4_575 3_756 ?
F1 Mg1 Mg1 105.36(12) . 2_645 ?
O2 Mg1 Mg1 31.17(13) . 2_645 ?
F1 Mg1 Mg1 119.14(16) 3_666 2_645 ?
O4 Mg1 Mg1 67.73(13) 3_756 2_645 ?
O2 Mg1 Mg1 87.81(16) 2_655 2_645 ?
O1 Mg1 Mg1 148.18(17) . 2_645 ?
Si1 Mg1 Mg1 117.54(11) 3_766 2_645 ?
Mg1 Mg1 Mg1 120.45(12) 3_666 2_645 ?
Si1 Mg1 Mg1 47.28(7) 4_465 2_645 ?
Mg2 Mg1 Mg1 65.51(8) 4_575 2_645 ?
Si1 Mg1 Mg1 55.51(6) 3_756 2_645 ?
F1 Mg2 O1 91.93(19) 1_565 . ?
F1 Mg2 O3 100.20(19) 1_565 1_565 ?
O1 Mg2 O3 91.5(2) . 1_565 ?
F1 Mg2 O2 97.48(18) 1_565 3_666 ?
O1 Mg2 O2 96.1(2) . 3_666 ?
O3 Mg2 O2 160.5(2) 1_565 3_666 ?
F1 Mg2 O4 87.48(17) 1_565 2_766 ?
O1 Mg2 O4 175.4(2) . 2_766 ?
O3 Mg2 O4 93.07(19) 1_565 2_766 ?
O2 Mg2 O4 79.46(18) 3_666 2_766 ?
F1 Mg2 O3 164.56(19) 1_565 2_756 ?
O1 Mg2 O3 98.8(2) . 2_756 ?
O3 Mg2 O3 90.60(13) 1_565 2_756 ?
O2 Mg2 O3 70.5(2) 3_666 2_756 ?
O4 Mg2 O3 80.90(18) 2_766 2_756 ?
F1 Mg2 Si1 131.18(14) 1_565 2_756 ?
O1 Mg2 Si1 100.28(18) . 2_756 ?
O3 Mg2 Si1 126.18(17) 1_565 2_756 ?
O2 Mg2 Si1 34.65(14) 3_666 2_756 ?
O4 Mg2 Si1 76.77(14) 2_766 2_756 ?
O3 Mg2 Si1 35.89(14) 2_756 2_756 ?
F1 Mg2 Mg3 128.71(13) 1_565 2_756 ?
O1 Mg2 Mg3 139.17(16) . 2_756 ?
O3 Mg2 Mg3 85.44(14) 1_565 2_756 ?
O2 Mg2 Mg3 77.04(13) 3_666 2_756 ?
O4 Mg2 Mg3 41.23(12) 2_766 2_756 ?
O3 Mg2 Mg3 40.66(13) 2_756 2_756 ?
Si1 Mg2 Mg3 52.42(6) 2_756 2_756 ?
F1 Mg2 Mg1 85.19(12) 1_565 4_576 ?
O1 Mg2 Mg1 134.97(16) . 4_576 ?
O3 Mg2 Mg1 133.25(15) 1_565 4_576 ?
O2 Mg2 Mg1 40.41(13) 3_666 4_576 ?
O4 Mg2 Mg1 40.42(13) 2_766 4_576 ?
O3 Mg2 Mg1 79.37(14) 2_756 4_576 ?
Si1 Mg2 Mg1 53.31(7) 2_756 4_576 ?
Mg3 Mg2 Mg1 57.56(5) 2_756 4_576 ?
F1 Mg2 Si1 117.25(13) 1_565 1_565 ?
O1 Mg2 Si1 74.94(14) . 1_565 ?
O3 Mg2 Si1 23.95(15) 1_565 1_565 ?
O2 Mg2 Si1 144.06(16) 3_666 1_565 ?
O4 Mg2 Si1 109.37(14) 2_766 1_565 ?
O3 Mg2 Si1 76.52(15) 2_756 1_565 ?
Si1 Mg2 Si1 111.57(9) 2_756 1_565 ?
Mg3 Mg2 Si1 87.32(7) 2_756 1_565 ?
Mg1 Mg2 Si1 144.40(9) 4_576 1_565 ?
F1 Mg2 Si1 71.43(13) 1_565 2_766 ?
O1 Mg2 Si1 158.16(18) . 2_766 ?
O3 Mg2 Si1 78.10(16) 1_565 2_766 ?
O2 Mg2 Si1 99.96(14) 3_666 2_766 ?
O4 Mg2 Si1 24.59(13) 2_766 2_766 ?
O3 Mg2 Si1 100.44(15) 2_756 2_766 ?
Si1 Mg2 Si1 101.35(10) 2_756 2_766 ?
Mg3 Mg2 Si1 59.90(6) 2_756 2_766 ?
Mg1 Mg2 Si1 59.56(7) 4_576 2_766 ?
Si1 Mg2 Si1 99.68(9) 1_565 2_766 ?
F1 Mg2 Si1 74.88(12) 1_565 3_766 ?
O1 Mg2 Si1 26.14(16) . 3_766 ?
O3 Mg2 Si1 75.57(14) 1_565 3_766 ?
O2 Mg2 Si1 117.37(15) 3_666 3_766 ?
O4 Mg2 Si1 156.66(15) 2_766 3_766 ?
O3 Mg2 Si1 118.89(15) 2_756 3_766 ?
Si1 Mg2 Si1 126.41(8) 2_756 3_766 ?
Mg3 Mg2 Si1 152.63(8) 2_756 3_766 ?
Mg1 Mg2 Si1 148.20(9) 4_576 3_766 ?
Si1 Mg2 Si1 67.37(8) 1_565 3_766 ?
Si1 Mg2 Si1 132.18(8) 2_766 3_766 ?
O1 Mg3 O1 180.0(3) 3_766 . ?
O1 Mg3 O3 76.9(2) 3_766 . ?
O1 Mg3 O3 103.1(2) . . ?
O1 Mg3 O3 103.1(2) 3_766 3_766 ?
O1 Mg3 O3 76.9(2) . 3_766 ?
O3 Mg3 O3 180.000(1) . 3_766 ?
O1 Mg3 O4 85.35(17) 3_766 1_565 ?
O1 Mg3 O4 94.65(17) . 1_565 ?
O3 Mg3 O4 84.56(17) . 1_565 ?
O3 Mg3 O4 95.44(17) 3_766 1_565 ?
O1 Mg3 O4 94.65(17) 3_766 3_756 ?
O1 Mg3 O4 85.35(17) . 3_756 ?
O3 Mg3 O4 95.44(17) . 3_756 ?
O3 Mg3 O4 84.56(17) 3_766 3_756 ?
O4 Mg3 O4 180.0 1_565 3_756 ?
O1 Mg3 Si1 140.33(15) 3_766 3_766 ?
O1 Mg3 Si1 39.67(15) . 3_766 ?
O3 Mg3 Si1 142.52(14) . 3_766 ?
O3 Mg3 Si1 37.48(14) 3_766 3_766 ?
O4 Mg3 Si1 99.89(13) 1_565 3_766 ?
O4 Mg3 Si1 80.11(13) 3_756 3_766 ?
O1 Mg3 Mg1 43.36(13) 3_766 3_766 ?
O1 Mg3 Mg1 136.64(13) . 3_766 ?
O3 Mg3 Mg1 83.81(14) . 3_766 ?
O3 Mg3 Mg1 96.19(14) 3_766 3_766 ?
O4 Mg3 Mg1 42.78(12) 1_565 3_766 ?
O4 Mg3 Mg1 137.22(12) 3_756 3_766 ?
Si1 Mg3 Mg1 124.29(6) 3_766 3_766 ?
O1 Mg3 Mg2 85.38(14) 3_766 2_746 ?
O1 Mg3 Mg2 94.62(14) . 2_746 ?
O3 Mg3 Mg2 42.81(13) . 2_746 ?
O3 Mg3 Mg2 137.19(13) 3_766 2_746 ?
O4 Mg3 Mg2 42.80(13) 1_565 2_746 ?
O4 Mg3 Mg2 137.20(12) 3_756 2_746 ?
Si1 Mg3 Mg2 124.69(6) 3_766 2_746 ?
Mg1 Mg3 Mg2 61.55(5) 3_766 2_746 ?
O1 Mg3 Mg2 94.62(14) 3_766 4_575 ?
O1 Mg3 Mg2 85.38(14) . 4_575 ?
O3 Mg3 Mg2 137.19(13) . 4_575 ?
O3 Mg3 Mg2 42.81(13) 3_766 4_575 ?
O4 Mg3 Mg2 137.20(13) 1_565 4_575 ?
O4 Mg3 Mg2 42.80(12) 3_756 4_575 ?
Si1 Mg3 Mg2 55.31(6) 3_766 4_575 ?
Mg1 Mg3 Mg2 118.45(5) 3_766 4_575 ?
Mg2 Mg3 Mg2 180.0 2_746 4_575 ?
O1 Mg3 Si1 75.64(14) 3_766 3_756 ?
O1 Mg3 Si1 104.36(14) . 3_756 ?
O3 Mg3 Si1 76.23(13) . 3_756 ?
O3 Mg3 Si1 103.77(13) 3_766 3_756 ?
O4 Mg3 Si1 155.48(13) 1_565 3_756 ?
O4 Mg3 Si1 24.52(13) 3_756 3_756 ?
Si1 Mg3 Si1 104.63(8) 3_766 3_756 ?
Mg1 Mg3 Si1 118.74(6) 3_766 3_756 ?
Mg2 Mg3 Si1 118.91(6) 2_746 3_756 ?
Mg2 Mg3 Si1 61.09(6) 4_575 3_756 ?
O1 Mg3 Si1 104.36(14) 3_766 1_565 ?
O1 Mg3 Si1 75.64(14) . 1_565 ?
O3 Mg3 Si1 103.77(13) . 1_565 ?
O3 Mg3 Si1 76.23(13) 3_766 1_565 ?
O4 Mg3 Si1 24.52(13) 1_565 1_565 ?
O4 Mg3 Si1 155.48(13) 3_756 1_565 ?
Si1 Mg3 Si1 75.37(8) 3_766 1_565 ?
Mg1 Mg3 Si1 61.26(6) 3_766 1_565 ?
Mg2 Mg3 Si1 61.09(6) 2_746 1_565 ?
Mg2 Mg3 Si1 118.91(6) 4_575 1_565 ?
Si1 Mg3 Si1 180.00(5) 3_756 1_565 ?
Si1 O1 Mg2 121.9(3) 3_766 . ?
Si1 O1 Mg3 89.5(2) 3_766 . ?
Mg2 O1 Mg3 122.9(2) . . ?
Si1 O1 Mg1 89.6(2) 3_766 . ?
Mg2 O1 Mg1 127.7(2) . . ?
Mg3 O1 Mg1 94.9(2) . . ?
Si1 O2 Mg1 123.9(3) 4_465 . ?
Si1 O2 Mg1 94.0(2) 4_465 2_645 ?
Mg1 O2 Mg1 119.3(2) . 2_645 ?
Si1 O2 Mg2 93.3(2) 4_465 3_666 ?
Mg1 O2 Mg2 122.1(2) . 3_666 ?
Mg1 O2 Mg2 97.3(2) 2_645 3_666 ?
Si1 O3 Mg2 125.0(3) . 1_545 ?
Si1 O3 Mg3 90.5(2) . . ?
Mg2 O3 Mg3 118.4(2) 1_545 . ?
Si1 O3 Mg2 91.7(2) . 2_746 ?
Mg2 O3 Mg2 125.9(2) 1_545 2_746 ?
Mg3 O3 Mg2 96.5(2) . 2_746 ?
Si1 O4 Mg1 121.9(3) . 3_756 ?
Si1 O4 Mg3 121.4(3) . 1_545 ?
Mg1 O4 Mg3 94.05(19) 3_756 1_545 ?
Si1 O4 Mg2 120.0(3) . 2_736 ?
Mg1 O4 Mg2 97.2(2) 3_756 2_736 ?
Mg3 O4 Mg2 95.97(19) 1_545 2_736 ?
Mg1 F1 Mg1 95.96(17) . 3_666 ?
Mg1 F1 Mg2 130.86(19) . 1_545 ?
Mg1 F1 Mg2 129.92(19) 3_666 1_545 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        24.96
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.345
_refine_diff_density_min         -1.408
_refine_diff_density_rms         0.318
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1062000'
_audit_update_record             
;
2015-04-27 deposited with the CCDC.
2015-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'F2 Mg3 O4 Si'
_chemical_formula_weight         203.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pnma '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   10.268(7)
_cell_length_b                   8.694(6)
_cell_length_c                   4.650(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     415.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    905
_cell_measurement_theta_min      3.97
_cell_measurement_theta_max      28.84

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.249
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             400
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0664
_exptl_absorpt_correction_T_max  0.1224
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2457
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         3.97
_diffrn_reflns_theta_max         29.54
_reflns_number_total             584
_reflns_number_gt                505
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0966P)²+4.6260P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00018(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         584
_refine_ls_number_parameters     53
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.1929
_refine_ls_wR_factor_gt          0.1869
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.156
_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
Mg1 Mg 0.5937(2) 0.2500 -0.0068(4) 0.0029(6) Uani 1 2 d S . .
Mg2 Mg 0.86671(14) 0.42969(18) -0.0103(3) 0.0044(5) Uani 1 1 d . . .
Si1 Si 0.7805(2) 0.2500 0.4193(5) 0.0189(7) Uani 1 2 d S . .
F1 F 0.5327(2) 0.4165(3) -0.2722(6) 0.0067(7) Uani 1 1 d . . .
O1 O 0.9264(5) 0.2500 0.2732(10) 0.0085(10) Uani 1 2 d S . .
O2 O 0.7094(3) 0.3954(4) 0.2688(7) 0.0088(7) Uani 1 1 d . . .
O3 O 0.7794(4) 0.2500 0.7570(10) 0.0064(9) Uani 1 2 d S . .


_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
Mg1 F1 2.002(3) 7_565 ?
Mg1 F1 2.002(3) . ?
Mg1 O1 2.032(5) 6_556 ?
Mg1 O2 2.157(4) . ?
Mg1 O2 2.157(4) 7_565 ?
Mg1 O3 2.200(5) 1_554 ?
Mg1 Mg2 3.209(3) 7_565 ?
Mg1 Si1 3.242(4) 6_556 ?
Mg1 Mg2 3.594(3) 4_454 ?
Mg1 Mg2 3.594(3) 6 ?
Mg1 Mg2 3.640(3) 2_665 ?
Mg1 Mg2 3.640(3) 8_756 ?
Mg2 F1 1.985(3) 6_655 ?
Mg2 O2 1.995(4) 2_664 ?
Mg2 F1 2.020(3) 2_665 ?
Mg2 O2 2.093(4) . ?
Mg2 O3 2.101(4) 1_554 ?
Mg2 O1 2.134(4) . ?
Mg2 Mg2 3.000(3) 5_765 ?
Mg2 Mg2 3.125(4) 7_565 ?
Mg2 Si1 3.186(2) 2_664 ?
Mg2 Si1 3.203(3) 1_554 ?
Mg2 Mg2 3.556(3) 2_664 ?
Mg2 Mg2 3.556(3) 2_665 ?
Si1 O3 1.570(5) . ?
Si1 O2 1.619(4) 7_565 ?
Si1 O2 1.619(4) . ?
Si1 O1 1.645(6) . ?
Si1 Mg2 2.686(3) 7_565 ?
Si1 Mg2 3.186(2) 8_756 ?
Si1 Mg2 3.186(3) 2_665 ?
Si1 Mg2 3.203(3) 1_556 ?
Si1 Mg2 3.203(3) 7_566 ?
Si1 Mg1 3.242(4) 6_656 ?
F1 Mg2 1.985(3) 6 ?
F1 Mg2 2.020(3) 2_664 ?
O1 Mg1 2.032(5) 6_656 ?
O1 Mg2 2.134(4) 7_565 ?
O2 Mg2 1.995(4) 2_665 ?
O3 Mg2 2.101(4) 1_556 ?
O3 Mg2 2.101(4) 7_566 ?
O3 Mg1 2.200(5) 1_556 ?

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
F1 Mg1 F1 92.57(18) 7_565 . ?
F1 Mg1 O1 93.73(14) 7_565 6_556 ?
F1 Mg1 O1 93.73(14) . 6_556 ?
F1 Mg1 O2 164.17(15) 7_565 . ?
F1 Mg1 O2 96.58(13) . . ?
O1 Mg1 O2 98.52(17) 6_556 . ?
F1 Mg1 O2 96.58(13) 7_565 7_565 ?
F1 Mg1 O2 164.17(15) . 7_565 ?
O1 Mg1 O2 98.52(17) 6_556 7_565 ?
O2 Mg1 O2 71.8(2) . 7_565 ?
F1 Mg1 O3 87.90(13) 7_565 1_554 ?
F1 Mg1 O3 87.90(13) . 1_554 ?
O1 Mg1 O3 177.6(2) 6_556 1_554 ?
O2 Mg1 O3 79.58(16) . 1_554 ?
O2 Mg1 O3 79.58(16) 7_565 1_554 ?
F1 Mg1 Mg2 85.30(9) 7_565 7_565 ?
F1 Mg1 Mg2 128.45(12) . 7_565 ?
O1 Mg1 Mg2 137.82(12) 6_556 7_565 ?
O2 Mg1 Mg2 78.89(11) . 7_565 ?
O2 Mg1 Mg2 40.22(10) 7_565 7_565 ?
O3 Mg1 Mg2 40.58(9) 1_554 7_565 ?
F1 Mg1 Si1 76.54(10) 7_565 6_556 ?
F1 Mg1 Si1 76.54(10) . 6_556 ?
O1 Mg1 Si1 25.09(15) 6_556 6_556 ?
O2 Mg1 Si1 118.16(11) . 6_556 ?
O2 Mg1 Si1 118.16(11) 7_565 6_556 ?
O3 Mg1 Si1 157.26(16) 1_554 6_556 ?
Mg2 Mg1 Si1 150.14(4) 7_565 6_556 ?
F1 Mg1 Mg2 25.57(8) 7_565 4_454 ?
F1 Mg1 Mg2 74.12(10) . 4_454 ?
O1 Mg1 Mg2 77.62(15) 6_556 4_454 ?
O2 Mg1 Mg2 169.51(11) . 4_454 ?
O2 Mg1 Mg2 118.26(11) 7_565 4_454 ?
O3 Mg1 Mg2 104.48(14) 1_554 4_454 ?
Mg2 Mg1 Mg2 110.59(6) 7_565 4_454 ?
Si1 Mg1 Mg2 55.60(6) 6_556 4_454 ?
F1 Mg1 Mg2 74.12(10) 7_565 6 ?
F1 Mg1 Mg2 25.57(8) . 6 ?
O1 Mg1 Mg2 77.62(15) 6_556 6 ?
O2 Mg1 Mg2 118.26(11) . 6 ?
O2 Mg1 Mg2 169.51(11) 7_565 6 ?
O3 Mg1 Mg2 104.48(14) 1_554 6 ?
Mg2 Mg1 Mg2 140.80(7) 7_565 6 ?
Si1 Mg1 Mg2 55.60(6) 6_556 6 ?
Mg2 Mg1 Mg2 51.54(7) 4_454 6 ?
F1 Mg1 Mg2 168.17(12) 7_565 2_665 ?
F1 Mg1 Mg2 82.69(10) . 2_665 ?
O1 Mg1 Mg2 75.85(10) 6_556 2_665 ?
O2 Mg1 Mg2 27.53(9) . 2_665 ?
O2 Mg1 Mg2 90.59(12) 7_565 2_665 ?
O3 Mg1 Mg2 102.69(10) 1_554 2_665 ?
Mg2 Mg1 Mg2 106.15(7) 7_565 2_665 ?
Si1 Mg1 Mg2 91.79(6) 6_556 2_665 ?
Mg2 Mg1 Mg2 143.25(6) 4_454 2_665 ?
Mg2 Mg1 Mg2 97.82(5) 6 2_665 ?
F1 Mg1 Mg2 82.69(10) 7_565 8_756 ?
F1 Mg1 Mg2 168.17(12) . 8_756 ?
O1 Mg1 Mg2 75.85(10) 6_556 8_756 ?
O2 Mg1 Mg2 90.59(12) . 8_756 ?
O2 Mg1 Mg2 27.53(9) 7_565 8_756 ?
O3 Mg1 Mg2 102.69(10) 1_554 8_756 ?
Mg2 Mg1 Mg2 62.17(5) 7_565 8_756 ?
Si1 Mg1 Mg2 91.79(6) 6_556 8_756 ?
Mg2 Mg1 Mg2 97.82(5) 4_454 8_756 ?
Mg2 Mg1 Mg2 143.25(6) 6 8_756 ?
Mg2 Mg1 Mg2 99.83(8) 2_665 8_756 ?
F1 Mg2 O2 96.78(14) 6_655 2_664 ?
F1 Mg2 F1 83.02(13) 6_655 2_665 ?
O2 Mg2 F1 88.72(14) 2_664 2_665 ?
F1 Mg2 O2 165.95(15) 6_655 . ?
O2 Mg2 O2 97.21(11) 2_664 . ?
F1 Mg2 O2 98.57(14) 2_665 . ?
F1 Mg2 O3 93.50(16) 6_655 1_554 ?
O2 Mg2 O3 97.73(15) 2_664 1_554 ?
F1 Mg2 O3 173.01(14) 2_665 1_554 ?
O2 Mg2 O3 83.34(17) . 1_554 ?
F1 Mg2 O1 91.48(16) 6_655 . ?
O2 Mg2 O1 171.42(19) 2_664 . ?
F1 Mg2 O1 89.96(13) 2_665 . ?
O2 Mg2 O1 74.60(18) . . ?
O3 Mg2 O1 84.05(15) 1_554 . ?
F1 Mg2 Mg2 41.95(9) 6_655 5_765 ?
O2 Mg2 Mg2 93.62(12) 2_664 5_765 ?
F1 Mg2 Mg2 41.07(8) 2_665 5_765 ?
O2 Mg2 Mg2 137.94(13) . 5_765 ?
O3 Mg2 Mg2 135.15(15) 1_554 5_765 ?
O1 Mg2 Mg2 90.95(13) . 5_765 ?
F1 Mg2 Mg2 86.68(9) 6_655 7_565 ?
O2 Mg2 Mg2 139.68(11) 2_664 7_565 ?
F1 Mg2 Mg2 131.46(9) 2_665 7_565 ?
O2 Mg2 Mg2 81.82(10) . 7_565 ?
O3 Mg2 Mg2 41.97(11) 1_554 7_565 ?
O1 Mg2 Mg2 42.94(10) . 7_565 ?
Mg2 Mg2 Mg2 114.06(6) 5_765 7_565 ?
F1 Mg2 Si1 113.93(11) 6_655 2_664 ?
O2 Mg2 Si1 25.13(12) 2_664 2_664 ?
F1 Mg2 Si1 73.74(10) 2_665 2_664 ?
O2 Mg2 Si1 79.74(12) . 2_664 ?
O3 Mg2 Si1 113.24(12) 1_554 2_664 ?
O1 Mg2 Si1 147.11(14) . 2_664 ?
Mg2 Mg2 Si1 94.58(9) 5_765 2_664 ?
Mg2 Mg2 Si1 150.96(5) 7_565 2_664 ?
F1 Mg2 Si1 77.72(10) 6_655 1_554 ?
O2 Mg2 Si1 80.63(12) 2_664 1_554 ?
F1 Mg2 Si1 156.64(11) 2_665 1_554 ?
O2 Mg2 Si1 103.33(12) . 1_554 ?
O3 Mg2 Si1 24.91(12) 1_554 1_554 ?
O1 Mg2 Si1 103.52(12) . 1_554 ?
Mg2 Mg2 Si1 118.52(8) 5_765 1_554 ?
Mg2 Mg2 Si1 60.81(4) 7_565 1_554 ?
Si1 Mg2 Si1 102.14(7) 2_664 1_554 ?
F1 Mg2 Mg2 105.40(10) 6_655 2_664 ?
O2 Mg2 Mg2 30.35(10) 2_664 2_664 ?
F1 Mg2 Mg2 118.37(11) 2_665 2_664 ?
O2 Mg2 Mg2 86.22(13) . 2_664 ?
O3 Mg2 Mg2 68.37(11) 1_554 2_664 ?
O1 Mg2 Mg2 148.12(14) . 2_664 ?
Mg2 Mg2 Mg2 119.72(9) 5_765 2_664 ?
Mg2 Mg2 Mg2 110.11(5) 7_565 2_664 ?
Si1 Mg2 Mg2 46.56(6) 2_664 2_664 ?
Si1 Mg2 Mg2 55.95(5) 1_554 2_664 ?
F1 Mg2 Mg2 158.69(11) 6_655 2_665 ?
O2 Mg2 Mg2 79.08(13) 2_664 2_665 ?
F1 Mg2 Mg2 76.03(9) 2_665 2_665 ?
O2 Mg2 Mg2 28.78(10) . 2_665 ?
O3 Mg2 Mg2 107.74(15) 1_554 2_665 ?
O1 Mg2 Mg2 92.37(14) . 2_665 ?
Mg2 Mg2 Mg2 117.00(9) 5_765 2_665 ?
Mg2 Mg2 Mg2 110.11(5) 7_565 2_665 ?
Si1 Mg2 Mg2 56.41(6) 2_664 2_665 ?
Si1 Mg2 Mg2 121.52(8) 1_554 2_665 ?
Mg2 Mg2 Mg2 81.66(8) 2_664 2_665 ?
O3 Si1 O2 115.40(17) . 7_565 ?
O3 Si1 O2 115.40(17) . . ?
O2 Si1 O2 102.7(3) 7_565 . ?
O3 Si1 O1 114.8(3) . . ?
O2 Si1 O1 103.43(18) 7_565 . ?
O2 Si1 O1 103.43(18) . . ?
O3 Si1 Mg2 138.25(11) . 7_565 ?
O2 Si1 Mg2 51.17(13) 7_565 7_565 ?
O2 Si1 Mg2 106.34(17) . 7_565 ?
O1 Si1 Mg2 52.61(12) . 7_565 ?
O3 Si1 Mg2 83.90(10) . 8_756 ?
O2 Si1 Mg2 31.55(13) 7_565 8_756 ?
O2 Si1 Mg2 120.87(16) . 8_756 ?
O1 Si1 Mg2 118.33(5) . 8_756 ?
Mg2 Si1 Mg2 74.00(5) 7_565 8_756 ?
O3 Si1 Mg2 83.90(10) . 2_665 ?
O2 Si1 Mg2 120.87(15) 7_565 2_665 ?
O2 Si1 Mg2 31.55(13) . 2_665 ?
O1 Si1 Mg2 118.33(5) . 2_665 ?
Mg2 Si1 Mg2 137.84(9) 7_565 2_665 ?
Mg2 Si1 Mg2 121.91(10) 8_756 2_665 ?
O3 Si1 Mg2 34.31(10) . 1_556 ?
O2 Si1 Mg2 149.71(16) 7_565 1_556 ?
O2 Si1 Mg2 95.84(13) . 1_556 ?
O1 Si1 Mg2 95.18(17) . 1_556 ?
Mg2 Si1 Mg2 143.94(10) 7_565 1_556 ?
Mg2 Si1 Mg2 118.20(8) 8_756 1_556 ?
Mg2 Si1 Mg2 67.64(5) 2_665 1_556 ?
O3 Si1 Mg2 34.31(10) . 7_566 ?
O2 Si1 Mg2 95.84(13) 7_565 7_566 ?
O2 Si1 Mg2 149.71(16) . 7_566 ?
O1 Si1 Mg2 95.18(17) . 7_566 ?
Mg2 Si1 Mg2 103.95(7) 7_565 7_566 ?
Mg2 Si1 Mg2 67.64(5) 8_756 7_566 ?
Mg2 Si1 Mg2 118.20(8) 2_665 7_566 ?
Mg2 Si1 Mg2 58.39(8) 1_556 7_566 ?
O3 Si1 Mg1 83.21(19) . 6_656 ?
O2 Si1 Mg1 120.11(13) 7_565 6_656 ?
O2 Si1 Mg1 120.11(13) . 6_656 ?
O1 Si1 Mg1 31.60(17) . 6_656 ?
Mg2 Si1 Mg1 76.49(7) 7_565 6_656 ?
Mg2 Si1 Mg1 117.25(5) 8_756 6_656 ?
Mg2 Si1 Mg1 117.25(5) 2_665 6_656 ?
Mg2 Si1 Mg1 67.78(6) 1_556 6_656 ?
Mg2 Si1 Mg1 67.78(6) 7_566 6_656 ?
Mg2 F1 Mg1 128.62(14) 6 . ?
Mg2 F1 Mg2 96.98(13) 6 2_664 ?
Mg1 F1 Mg2 131.03(15) . 2_664 ?
Si1 O1 Mg1 123.3(3) . 6_656 ?
Si1 O1 Mg2 89.63(18) . 7_565 ?
Mg1 O1 Mg2 124.95(15) 6_656 7_565 ?
Si1 O1 Mg2 89.63(18) . . ?
Mg1 O1 Mg2 124.95(15) 6_656 . ?
Mg2 O1 Mg2 94.1(2) 7_565 . ?
Si1 O2 Mg2 123.3(2) . 2_665 ?
Si1 O2 Mg2 91.78(17) . . ?
Mg2 O2 Mg2 120.87(17) 2_665 . ?
Si1 O2 Mg1 92.72(17) . . ?
Mg2 O2 Mg1 122.49(17) 2_665 . ?
Mg2 O2 Mg1 98.07(16) . . ?
Si1 O3 Mg2 120.78(17) . 1_556 ?
Si1 O3 Mg2 120.78(17) . 7_566 ?
Mg2 O3 Mg2 96.1(2) 1_556 7_566 ?
Si1 O3 Mg1 120.4(3) . 1_556 ?
Mg2 O3 Mg1 96.48(17) 1_556 1_556 ?
Mg2 O3 Mg1 96.48(17) 7_566 1_556 ?

_diffrn_measured_fraction_theta_max 0.943
_diffrn_reflns_theta_full        29.54
_diffrn_measured_fraction_theta_full 0.943
_refine_diff_density_max         1.206
_refine_diff_density_min         -1.724
_refine_diff_density_rms         0.302
