# 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 2014

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B4 Cs4 Mg4 O12'
_chemical_formula_weight         864.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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                   20.217(6)
_cell_length_b                   4.8790(12)
_cell_length_c                   16.682(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.296(2)
_cell_angle_gamma                90.00
_cell_volume                     1499.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5027
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.50

_exptl_crystal_description       colorless
_exptl_crystal_colour            needlelike
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536
_exptl_absorpt_coefficient_mu    9.868
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4002
_exptl_absorpt_correction_T_max  0.5446
_exptl_absorpt_process_details   face-indexed

_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            9239
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         27.50
_reflns_number_total             3427
_reflns_number_gt                3155
_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)+(0.0183P)²+0.1404P] 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       0.00416(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3427
_refine_ls_number_parameters     219
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_ref         0.0528
_refine_ls_wR_factor_gt          0.0517
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_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
O11 O 0.8741(3) 0.7646(7) 1.1018(4) 0.0194(12) Uani 1 1 d . . .
Cs2 Cs 0.27159(3) 0.76382(6) 0.64168(4) 0.01670(11) Uani 1 1 d . . .
Cs1 Cs 0.44279(3) 0.77729(10) 0.90085(4) 0.01867(12) Uani 1 1 d . . .
Cs3 Cs 0.05721(3) 0.77455(11) 0.45826(4) 0.01850(12) Uani 1 1 d . . .
Cs4 Cs 0.22834(3) 0.74629(8) 0.87032(4) 0.01667(12) Uani 1 1 d . . .
Mg1 Mg 0.05906(14) 1.2269(3) 0.78051(18) 0.0078(4) Uani 1 1 d . . .
Mg2 Mg 0.65513(14) 0.7648(3) 0.98999(18) 0.0085(5) Uani 1 1 d . . .
Mg3 Mg 0.44147(14) 0.2812(3) 0.72226(18) 0.0100(4) Uani 1 1 d . . .
Mg4 Mg 0.15525(16) 1.2436(3) 0.66455(18) 0.0103(5) Uani 1 1 d . . .
B1 B 0.8230(5) 0.7674(9) 1.0132(6) 0.0080(15) Uani 1 1 d U . .
B2 B 0.5799(4) 1.2829(10) 0.8841(5) 0.0076(13) Uani 1 1 d . . .
B3 B 0.6769(5) 0.7261(10) 1.1930(6) 0.0114(16) Uani 1 1 d . . .
B4 B 0.0811(4) 0.7245(10) 0.6959(5) 0.0095(14) Uani 1 1 d U . .
O1 O 0.7496(3) 0.7434(6) 0.9928(4) 0.0181(14) Uani 1 1 d . . .
O2 O 0.3700(3) 0.2710(7) 0.7676(4) 0.0201(12) Uani 1 1 d . . .
O3 O 0.2509(3) 1.2708(7) 0.7581(4) 0.0186(13) Uani 1 1 d . . .
O4 O 0.1508(3) 1.2941(8) 0.5488(4) 0.0193(10) Uani 1 1 d . . .
O5 O 0.6503(3) 0.7124(7) 1.1017(3) 0.0129(9) Uani 1 1 d . . .
O6 O 0.41624(16) 0.0652(6) 0.61376(19) 0.0112(7) Uani 1 1 d . . .
O7 O 0.61876(19) 1.1371(7) 0.9575(2) 0.0183(8) Uani 1 1 d . . .
O8 O 0.11927(18) 0.8720(7) 0.6614(2) 0.0173(8) Uani 1 1 d . . .
O9 O 0.08351(16) 1.4420(6) 0.6970(2) 0.0112(7) Uani 1 1 d . . .
O10 O 0.03790(19) 0.8514(7) 0.7334(2) 0.0131(7) Uani 1 1 d . . .
O12 O 0.46162(19) 0.6572(7) 0.6954(2) 0.0138(7) 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
O11 B1 1.412(10) . ?
O11 Mg1 1.871(7) 3_677 ?
O11 Cs3 3.129(5) 2_646 ?
O11 Cs3 3.204(4) 2_656 ?
O11 Cs4 3.316(5) 3_677 ?
O11 Cs4 3.393(5) 3_667 ?
Cs2 O1 3.147(5) 2_656 ?
Cs2 O3 3.225(5) 1_545 ?
Cs2 O4 3.241(5) 1_545 ?
Cs2 O8 3.271(3) . ?
Cs2 O2 3.273(5) . ?
Cs2 O3 3.276(5) . ?
Cs2 O1 3.298(5) 2_646 ?
Cs2 O2 3.325(5) 1_565 ?
Cs2 O7 3.325(4) 2_646 ?
Cs2 O4 3.456(5) . ?
Cs1 O5 3.031(4) 3_667 ?
Cs1 O5 3.111(4) 3_677 ?
Cs1 O7 3.119(4) 3_677 ?
Cs1 O6 3.134(3) 2_656 ?
Cs1 O2 3.197(5) 1_565 ?
Cs1 O2 3.243(5) . ?
Cs1 O12 3.507(4) 2_656 ?
Cs1 O12 3.648(3) . ?
Cs1 O7 3.723(4) . ?
Cs3 O4 3.000(5) 1_545 ?
Cs3 O8 3.128(4) . ?
Cs3 O11 3.129(5) 2_656 ?
Cs3 O9 3.139(3) 3_576 ?
Cs3 O4 3.152(5) . ?
Cs3 O11 3.204(4) 2_646 ?
Cs3 O10 3.491(4) 3_576 ?
Cs3 O10 3.660(4) 4_575 ?
Cs3 O8 3.719(4) 3_576 ?
Cs4 O3 3.130(5) 1_545 ?
Cs4 O1 3.206(5) 3_667 ?
Cs4 O5 3.210(5) 3_667 ?
Cs4 O1 3.282(5) 3_677 ?
Cs4 O7 3.290(3) 3_677 ?
Cs4 O3 3.311(5) . ?
Cs4 O11 3.316(5) 3_677 ?
Cs4 O8 3.326(4) . ?
Cs4 O11 3.393(5) 3_667 ?
Mg1 O11 1.871(7) 3_677 ?
Mg1 O9 1.963(4) . ?
Mg1 O10 1.970(4) . ?
Mg1 O10 1.973(4) 2_556 ?
Mg2 O1 1.894(6) . ?
Mg2 O5 1.922(6) . ?
Mg2 O7 1.951(4) . ?
Mg2 O6 1.993(4) 2_656 ?
Mg3 O2 1.887(6) . ?
Mg3 O12 1.969(4) 2_646 ?
Mg3 O12 1.971(4) . ?
Mg3 O6 1.972(4) . ?
Mg4 O4 1.911(6) . ?
Mg4 O3 1.926(7) . ?
Mg4 O8 1.946(4) . ?
Mg4 O9 1.995(4) . ?
B1 O4 1.349(10) 2_646 ?
B1 O1 1.384(10) . ?
B2 O7 1.353(8) . ?
B2 O6 1.379(6) 2_666 ?
B2 O12 1.387(8) 2_656 ?
B3 O3 1.346(11) 3_677 ?
B3 O2 1.358(10) 3_667 ?
B3 O5 1.394(10) . ?
B4 O8 1.345(8) . ?
B4 O9 1.379(6) 1_545 ?
B4 O10 1.410(8) . ?
O1 Cs2 3.147(5) 2_646 ?
O1 Cs4 3.206(5) 3_667 ?
O1 Cs4 3.282(5) 3_677 ?
O1 Cs2 3.298(4) 2_656 ?
O2 B3 1.358(10) 3_667 ?
O2 Cs1 3.197(5) 1_545 ?
O2 Cs2 3.325(5) 1_545 ?
O3 B3 1.346(11) 3_677 ?
O3 Cs4 3.130(5) 1_565 ?
O3 Cs2 3.225(5) 1_565 ?
O4 B1 1.349(10) 2_656 ?
O4 Cs3 3.000(5) 1_565 ?
O4 Cs2 3.241(5) 1_565 ?
O5 Cs1 3.031(4) 3_667 ?
O5 Cs1 3.111(4) 3_677 ?
O5 Cs4 3.210(5) 3_667 ?
O5 Cs4 3.503(5) 3_677 ?
O6 B2 1.379(6) 2_636 ?
O6 Mg2 1.993(4) 2_646 ?
O6 Cs1 3.134(3) 2_646 ?
O6 Cs2 3.472(3) 1_545 ?
O7 Cs1 3.119(4) 3_677 ?
O7 Cs4 3.290(3) 3_677 ?
O7 Cs2 3.325(4) 2_656 ?
O8 Cs3 3.719(4) 3_576 ?
O9 B4 1.379(6) 1_565 ?
O9 Cs3 3.139(3) 3_576 ?
O9 Cs4 3.489(3) 1_565 ?
O10 Mg1 1.973(4) 2_546 ?
O10 Cs3 3.491(4) 3_576 ?
O10 Cs3 3.660(4) 4_576 ?
O12 B2 1.387(8) 2_646 ?
O12 Mg3 1.969(4) 2_656 ?
O12 Cs1 3.507(4) 2_646 ?

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
B1 O11 Mg1 178.1(4) . 3_677 ?
B1 O11 Cs3 84.4(3) . 2_646 ?
Mg1 O11 Cs3 97.4(2) 3_677 2_646 ?
B1 O11 Cs3 83.7(3) . 2_656 ?
Mg1 O11 Cs3 95.28(19) 3_677 2_656 ?
Cs3 O11 Cs3 100.77(16) 2_646 2_656 ?
B1 O11 Cs4 84.8(3) . 3_677 ?
Mg1 O11 Cs4 93.43(19) 3_677 3_677 ?
Cs3 O11 Cs4 168.5(2) 2_646 3_677 ?
Cs3 O11 Cs4 82.01(8) 2_656 3_677 ?
B1 O11 Cs4 85.7(3) . 3_667 ?
Mg1 O11 Cs4 95.19(19) 3_677 3_667 ?
Cs3 O11 Cs4 81.89(8) 2_646 3_667 ?
Cs3 O11 Cs4 168.8(2) 2_656 3_667 ?
Cs4 O11 Cs4 93.31(15) 3_677 3_667 ?
O1 Cs2 B2 75.11(15) 2_656 2_646 ?
O1 Cs2 O3 166.09(19) 2_656 1_545 ?
O1 Cs2 O4 109.28(13) 2_656 1_545 ?
O3 Cs2 O4 60.11(13) 1_545 1_545 ?
O1 Cs2 O8 95.40(12) 2_656 . ?
O3 Cs2 O8 72.50(11) 1_545 . ?
O4 Cs2 O8 66.83(11) 1_545 . ?
O1 Cs2 O2 150.74(14) 2_656 . ?
O3 Cs2 O2 42.32(13) 1_545 . ?
O4 Cs2 O2 85.80(13) 1_545 . ?
O8 Cs2 O2 113.75(12) . . ?
O1 Cs2 O3 81.27(16) 2_656 . ?
O3 Cs2 O3 97.26(15) 1_545 . ?
O4 Cs2 O3 124.22(13) 1_545 . ?
O8 Cs2 O3 57.58(11) . . ?
O2 Cs2 O3 111.49(14) . . ?
O1 Cs2 O1 98.38(16) 2_656 2_646 ?
O3 Cs2 O1 79.79(16) 1_545 2_646 ?
O4 Cs2 O1 43.02(13) 1_545 2_646 ?
O8 Cs2 O1 109.17(11) . 2_646 ?
O2 Cs2 O1 75.26(13) . 2_646 ?
O3 Cs2 O1 166.46(18) . 2_646 ?
O1 Cs2 O2 76.56(14) 2_656 1_565 ?
O3 Cs2 O2 111.52(14) 1_545 1_565 ?
O4 Cs2 O2 164.93(14) 1_545 1_565 ?
O8 Cs2 O2 99.19(12) . 1_565 ?
O2 Cs2 O2 95.38(17) . 1_565 ?
O3 Cs2 O2 41.63(13) . 1_565 ?
O1 Cs2 O2 151.57(14) 2_646 1_565 ?
O1 Cs2 O7 72.93(11) 2_656 2_646 ?
O3 Cs2 O7 116.05(11) 1_545 2_646 ?
O4 Cs2 O7 98.99(11) 1_545 2_646 ?
O8 Cs2 O7 158.12(8) . 2_646 ?
O2 Cs2 O7 80.16(12) . 2_646 ?
O3 Cs2 O7 135.18(11) . 2_646 ?
O1 Cs2 O7 56.27(11) 2_646 2_646 ?
O2 Cs2 O7 96.01(12) 1_565 2_646 ?
O1 Cs2 O4 42.27(13) 2_656 . ?
O3 Cs2 O4 125.84(13) 1_545 . ?
O4 Cs2 O4 93.47(16) 1_545 . ?
O8 Cs2 O4 53.38(11) . . ?
O2 Cs2 O4 165.56(14) . . ?
O3 Cs2 O4 57.43(13) . . ?
O1 Cs2 O4 113.66(12) 2_646 . ?
O2 Cs2 O4 81.65(13) 1_565 . ?
O7 Cs2 O4 114.15(10) 2_646 . ?
O5 Cs1 O5 105.19(17) 3_667 3_677 ?
O5 Cs1 O7 71.16(11) 3_667 3_677 ?
O5 Cs1 O7 58.35(10) 3_677 3_677 ?
O5 Cs1 O6 108.54(11) 3_667 2_656 ?
O5 Cs1 O6 145.85(10) 3_677 2_656 ?
O7 Cs1 O6 139.66(8) 3_677 2_656 ?
O5 Cs1 O2 118.60(14) 3_667 1_565 ?
O5 Cs1 O2 44.33(14) 3_677 1_565 ?
O7 Cs1 O2 102.29(12) 3_677 1_565 ?
O6 Cs1 O2 111.59(12) 2_656 1_565 ?
O5 Cs1 O2 44.45(14) 3_667 . ?
O5 Cs1 O2 119.93(14) 3_677 . ?
O7 Cs1 O2 114.29(12) 3_677 . ?
O6 Cs1 O2 82.30(12) 2_656 . ?
O2 Cs1 O2 98.50(18) 1_565 . ?
O5 Cs1 O12 150.02(11) 3_667 2_656 ?
O5 Cs1 O12 90.86(11) 3_677 2_656 ?
O7 Cs1 O12 137.97(9) 3_677 2_656 ?
O6 Cs1 O12 56.57(8) 2_656 2_656 ?
O2 Cs1 O12 57.74(12) 1_565 2_656 ?
O2 Cs1 O12 105.60(12) . 2_656 ?
B3 Cs1 O12 80.25(16) 3_677 2_656 ?
B3 Cs1 O12 126.98(16) 3_667 2_656 ?
O5 Cs1 O12 99.48(11) 3_667 . ?
O5 Cs1 O12 114.35(10) 3_677 . ?
O7 Cs1 O12 164.10(8) 3_677 . ?
O6 Cs1 O12 54.85(8) 2_656 . ?
O2 Cs1 O12 70.35(12) 1_565 . ?
O2 Cs1 O12 55.04(12) . . ?
B3 Cs1 O12 90.66(16) 3_677 . ?
B3 Cs1 O12 77.15(16) 3_667 . ?
O12 Cs1 O12 50.56(6) 2_656 . ?
O5 Cs1 O7 153.91(11) 3_667 . ?
O5 Cs1 O7 97.79(11) 3_677 . ?
O7 Cs1 O7 112.45(7) 3_677 . ?
O6 Cs1 O7 51.03(8) 2_656 . ?
O2 Cs1 O7 86.55(12) 1_565 . ?
O2 Cs1 O7 130.53(12) . . ?
O12 Cs1 O7 38.57(8) 2_656 . ?
O12 Cs1 O7 81.72(8) . . ?
O4 Cs3 O8 71.61(11) 1_545 . ?
O4 Cs3 O11 119.16(15) 1_545 2_656 ?
O8 Cs3 O11 101.40(13) . 2_656 ?
O4 Cs3 O9 108.79(12) 1_545 3_576 ?
O8 Cs3 O9 140.20(8) . 3_576 ?
O11 Cs3 O9 111.34(13) 2_656 3_576 ?
O4 Cs3 O4 104.91(18) 1_545 . ?
O8 Cs3 O4 57.62(11) . . ?
O11 Cs3 O4 44.04(14) 2_656 . ?
O9 Cs3 O4 145.85(11) 3_576 . ?
O4 Cs3 O11 44.46(15) 1_545 2_646 ?
O8 Cs3 O11 115.11(13) . 2_646 ?
O11 Cs3 O11 100.77(16) 2_656 2_646 ?
O9 Cs3 O11 80.96(13) 3_576 2_646 ?
O4 Cs3 O11 121.51(14) . 2_646 ?
O4 Cs3 O10 149.88(11) 1_545 3_576 ?
O8 Cs3 O10 137.46(8) . 3_576 ?
O11 Cs3 O10 57.13(13) 2_656 3_576 ?
O9 Cs3 O10 56.62(8) 3_576 3_576 ?
O4 Cs3 O10 90.82(11) . 3_576 ?
O11 Cs3 O10 105.42(12) 2_646 3_576 ?
O4 Cs3 O10 99.45(11) 1_545 4_575 ?
O8 Cs3 O10 164.13(8) . 4_575 ?
O11 Cs3 O10 71.00(11) 2_656 4_575 ?
O9 Cs3 O10 54.52(7) 3_576 4_575 ?
O4 Cs3 O10 114.59(11) . 4_575 ?
O11 Cs3 O10 55.00(12) 2_646 4_575 ?
O10 Cs3 O10 50.43(6) 3_576 4_575 ?
O4 Cs3 O8 154.08(12) 1_545 3_576 ?
O8 Cs3 O8 112.31(7) . 3_576 ?
O11 Cs3 O8 85.87(12) 2_656 3_576 ?
O9 Cs3 O8 50.92(7) 3_576 3_576 ?
O4 Cs3 O8 97.95(12) . 3_576 ?
O11 Cs3 O8 129.49(13) 2_646 3_576 ?
O10 Cs3 O8 38.81(7) 3_576 3_576 ?
O10 Cs3 O8 81.58(8) 4_575 3_576 ?
O3 Cs4 O1 82.05(16) 1_545 3_667 ?
O3 Cs4 O5 43.90(14) 1_545 3_667 ?
O1 Cs4 O5 60.19(12) 3_667 3_667 ?
O3 Cs4 O1 165.18(19) 1_545 3_677 ?
O1 Cs4 O1 97.51(16) 3_667 3_677 ?
O5 Cs4 O1 123.42(13) 3_667 3_677 ?
O3 Cs4 O7 109.54(12) 1_545 3_677 ?
O1 Cs4 O7 72.66(11) 3_667 3_677 ?
O5 Cs4 O7 66.80(11) 3_667 3_677 ?
O1 Cs4 O7 56.74(11) 3_677 3_677 ?
O3 Cs4 O3 98.44(15) 1_545 . ?
O1 Cs4 O3 165.29(18) 3_667 . ?
O5 Cs4 O3 110.26(12) 3_667 . ?
O1 Cs4 O3 78.23(16) 3_677 . ?
O7 Cs4 O3 93.51(12) 3_677 . ?
O3 Cs4 O11 150.53(15) 1_545 3_677 ?
O1 Cs4 O11 110.38(13) 3_667 3_677 ?
O5 Cs4 O11 164.91(14) 3_667 3_677 ?
O1 Cs4 O11 43.14(14) 3_677 3_677 ?
O7 Cs4 O11 99.77(12) 3_677 3_677 ?
O3 Cs4 O11 76.26(12) . 3_677 ?
O3 Cs4 O8 72.96(11) 1_545 . ?
O1 Cs4 O8 136.17(11) 3_667 . ?
O5 Cs4 O8 114.75(10) 3_667 . ?
O1 Cs4 O8 115.52(11) 3_677 . ?
O7 Cs4 O8 149.62(8) 3_677 . ?
O3 Cs4 O8 56.73(11) . . ?
O11 Cs4 O8 80.29(12) 3_677 . ?
O3 Cs4 O11 77.59(13) 1_545 3_667 ?
O1 Cs4 O11 43.01(14) 3_667 3_667 ?
O5 Cs4 O11 86.62(13) 3_667 3_667 ?
O1 Cs4 O11 112.19(13) 3_677 3_667 ?
O7 Cs4 O11 114.50(12) 3_677 3_667 ?
O3 Cs4 O11 151.55(15) . 3_667 ?
O11 Cs4 O11 93.31(15) 3_677 3_667 ?
O8 Cs4 O11 95.75(12) . 3_667 ?
O11 Mg1 O9 116.7(2) 3_677 . ?
O11 Mg1 O10 112.59(18) 3_677 . ?
O9 Mg1 O10 106.89(18) . . ?
O11 Mg1 O10 111.7(2) 3_677 2_556 ?
O9 Mg1 O10 106.28(16) . 2_556 ?
O10 Mg1 O10 101.39(15) . 2_556 ?
O1 Mg2 O5 114.9(3) . . ?
O1 Mg2 O7 108.62(18) . . ?
O5 Mg2 O7 103.26(18) . . ?
O1 Mg2 O6 110.9(2) . 2_656 ?
O5 Mg2 O6 118.0(2) . 2_656 ?
O7 Mg2 O6 99.11(17) . 2_656 ?
O2 Mg3 O12 114.7(3) . 2_646 ?
O2 Mg3 O12 112.31(18) . . ?
O12 Mg3 O12 101.85(15) 2_646 . ?
O2 Mg3 O6 113.7(2) . . ?
O12 Mg3 O6 106.48(17) 2_646 . ?
O12 Mg3 O6 106.76(18) . . ?
O4 Mg4 O3 115.1(3) . . ?
O4 Mg4 O8 103.34(19) . . ?
O3 Mg4 O8 109.00(18) . . ?
O4 Mg4 O9 118.3(2) . . ?
O3 Mg4 O9 110.3(2) . . ?
O8 Mg4 O9 98.87(17) . . ?
O4 B1 O1 122.7(7) 2_646 . ?
O4 B1 O11 117.0(7) 2_646 . ?
O1 B1 O11 120.3(7) . . ?
O7 B2 O6 119.7(6) . 2_666 ?
O7 B2 O12 122.0(4) . 2_656 ?
O6 B2 O12 118.2(5) 2_666 2_656 ?
O3 B3 O2 120.4(8) 3_677 3_667 ?
O3 B3 O5 119.8(7) 3_677 . ?
O2 B3 O5 119.8(7) 3_667 . ?
O8 B4 O9 121.1(6) . 1_545 ?
O8 B4 O10 121.6(4) . . ?
O9 B4 O10 117.3(5) 1_545 . ?
B1 O1 Mg2 165.9(5) . . ?
B1 O1 Cs2 93.2(4) . 2_646 ?
Mg2 O1 Cs2 100.5(2) . 2_646 ?
B1 O1 Cs4 93.9(4) . 3_667 ?
Mg2 O1 Cs4 84.39(17) . 3_667 ?
Cs2 O1 Cs4 83.80(8) 2_646 3_667 ?
B1 O1 Cs4 86.6(3) . 3_677 ?
Mg2 O1 Cs4 79.78(16) . 3_677 ?
Cs2 O1 Cs4 178.68(17) 2_646 3_677 ?
Cs4 O1 Cs4 97.51(16) 3_667 3_677 ?
B1 O1 Cs2 85.9(3) . 2_656 ?
Mg2 O1 Cs2 95.34(18) . 2_656 ?
Cs2 O1 Cs2 98.38(16) 2_646 2_656 ?
Cs4 O1 Cs2 177.82(17) 3_667 2_656 ?
Cs4 O1 Cs2 80.31(7) 3_677 2_656 ?
B3 O2 Mg3 174.8(6) 3_667 . ?
B3 O2 Cs1 83.4(4) 3_667 1_545 ?
Mg3 O2 Cs1 95.1(2) . 1_545 ?
B3 O2 Cs1 82.6(4) 3_667 . ?
Mg3 O2 Cs1 92.8(2) . . ?
Cs1 O2 Cs1 98.50(17) 1_545 . ?
B3 O2 Cs2 86.7(4) 3_667 . ?
Mg3 O2 Cs2 95.0(2) . . ?
Cs1 O2 Cs2 169.8(2) 1_545 . ?
Cs1 O2 Cs2 82.24(9) . . ?
B3 O2 Cs2 87.6(4) 3_667 1_545 ?
Mg3 O2 Cs2 97.1(2) . 1_545 ?
Cs1 O2 Cs2 82.13(9) 1_545 1_545 ?
Cs1 O2 Cs2 170.0(2) . 1_545 ?
Cs2 O2 Cs2 95.38(17) . 1_545 ?
B3 O3 Mg4 165.4(6) 3_677 . ?
B3 O3 Cs4 91.0(4) 3_677 1_565 ?
Mg4 O3 Cs4 100.99(19) . 1_565 ?
B3 O3 Cs2 88.8(4) 3_677 1_565 ?
Mg4 O3 Cs2 84.20(18) . 1_565 ?
Cs4 O3 Cs2 83.93(9) 1_565 1_565 ?
B3 O3 Cs2 89.8(4) 3_677 . ?
Mg4 O3 Cs2 78.35(16) . . ?
Cs4 O3 Cs2 178.56(18) 1_565 . ?
Cs2 O3 Cs2 97.26(15) 1_565 . ?
B3 O3 Cs4 91.9(4) 3_677 . ?
Mg4 O3 Cs4 94.51(17) . . ?
Cs4 O3 Cs4 98.44(15) 1_565 . ?
Cs2 O3 Cs4 177.49(17) 1_565 . ?
Cs2 O3 Cs4 80.36(8) . . ?
B1 O4 Mg4 153.1(5) 2_656 . ?
B1 O4 Cs3 93.1(4) 2_656 1_565 ?
Mg4 O4 Cs3 111.6(2) . 1_565 ?
B1 O4 Cs3 84.4(3) 2_656 . ?
Mg4 O4 Cs3 98.64(18) . . ?
Cs3 O4 Cs3 104.91(18) 1_565 . ?
B1 O4 Cs2 88.8(4) 2_656 1_565 ?
Mg4 O4 Cs2 83.98(19) . 1_565 ?
Cs3 O4 Cs2 83.30(10) 1_565 1_565 ?
Cs3 O4 Cs2 169.55(19) . 1_565 ?
B1 O4 Cs2 81.0(4) 2_656 . ?
Mg4 O4 Cs2 73.72(16) . . ?
Cs3 O4 Cs2 173.36(19) 1_565 . ?
Cs3 O4 Cs2 77.69(9) . . ?
Cs2 O4 Cs2 93.47(16) 1_565 . ?
B3 O5 Mg2 154.5(5) . . ?
B3 O5 Cs1 90.6(3) . 3_667 ?
Mg2 O5 Cs1 111.74(19) . 3_667 ?
B3 O5 Cs1 86.3(3) . 3_677 ?
Mg2 O5 Cs1 98.75(17) . 3_677 ?
Cs1 O5 Cs1 105.19(16) 3_667 3_677 ?
B3 O5 Cs4 86.9(4) . 3_667 ?
Mg2 O5 Cs4 83.88(17) . 3_667 ?
Cs1 O5 Cs4 83.43(9) 3_667 3_667 ?
Cs1 O5 Cs4 169.08(18) 3_677 3_667 ?
B3 O5 Cs4 83.3(4) . 3_677 ?
Mg2 O5 Cs4 73.56(15) . 3_677 ?
Cs1 O5 Cs4 173.22(18) 3_667 3_677 ?
Cs1 O5 Cs4 77.58(8) 3_677 3_677 ?
Cs4 O5 Cs4 93.14(14) 3_667 3_677 ?
B2 O6 Mg3 121.3(4) 2_636 . ?
B2 O6 Mg2 121.6(4) 2_636 2_646 ?
Mg3 O6 Mg2 110.94(16) . 2_646 ?
B2 O6 Cs1 106.7(3) 2_636 2_646 ?
Mg3 O6 Cs1 89.70(12) . 2_646 ?
Mg2 O6 Cs1 97.34(13) 2_646 2_646 ?
B2 O6 Cs2 67.4(3) 2_636 1_545 ?
Mg3 O6 Cs2 90.98(12) . 1_545 ?
Mg2 O6 Cs2 88.54(12) 2_646 1_545 ?
Cs1 O6 Cs2 173.40(10) 2_646 1_545 ?
B2 O7 Mg2 138.9(4) . . ?
B2 O7 Cs1 110.5(3) . 3_677 ?
Mg2 O7 Cs1 97.85(14) . 3_677 ?
B2 O7 Cs4 133.3(3) . 3_677 ?
Mg2 O7 Cs4 78.88(13) . 3_677 ?
Cs1 O7 Cs4 80.78(8) 3_677 3_677 ?
B2 O7 Cs2 73.1(3) . 2_656 ?
Mg2 O7 Cs2 93.39(14) . 2_656 ?
Cs1 O7 Cs2 155.20(12) 3_677 2_656 ?
Cs4 O7 Cs2 79.80(8) 3_677 2_656 ?
B2 O7 Cs1 83.1(3) . . ?
Mg2 O7 Cs1 80.98(13) . . ?
Cs1 O7 Cs1 67.55(7) 3_677 . ?
Cs4 O7 Cs1 139.43(10) 3_677 . ?
Cs2 O7 Cs1 136.42(10) 2_656 . ?
B4 O8 Mg4 139.5(4) . . ?
B4 O8 Cs3 109.7(4) . . ?
Mg4 O8 Cs3 98.62(15) . . ?
B4 O8 Cs2 133.3(3) . . ?
Mg4 O8 Cs2 78.25(12) . . ?
Cs3 O8 Cs2 80.87(7) . . ?
B4 O8 Cs4 72.7(4) . . ?
Mg4 O8 Cs4 93.67(15) . . ?
Cs3 O8 Cs4 154.79(11) . . ?
Cs2 O8 Cs4 80.21(8) . . ?
B4 O8 Cs3 83.4(3) . 3_576 ?
Mg4 O8 Cs3 81.24(13) . 3_576 ?
Cs3 O8 Cs3 67.69(7) . 3_576 ?
Cs2 O8 Cs3 139.10(10) . 3_576 ?
Cs4 O8 Cs3 136.38(10) . 3_576 ?
B4 O9 Mg1 121.7(4) 1_565 . ?
B4 O9 Mg4 120.5(4) 1_565 . ?
Mg1 O9 Mg4 110.90(16) . . ?
B4 O9 Cs3 108.1(4) 1_565 3_576 ?
Mg1 O9 Cs3 89.90(13) . 3_576 ?
Mg4 O9 Cs3 97.25(13) . 3_576 ?
B4 O9 Cs4 66.3(4) 1_565 1_565 ?
Mg1 O9 Cs4 90.56(13) . 1_565 ?
Mg4 O9 Cs4 88.59(12) . 1_565 ?
Cs3 O9 Cs4 173.55(10) 3_576 1_565 ?
B4 O10 Mg1 120.9(3) . . ?
B4 O10 Mg1 125.4(4) . 2_546 ?
Mg1 O10 Mg1 112.04(16) . 2_546 ?
B4 O10 Cs3 91.8(3) . 3_576 ?
Mg1 O10 Cs3 80.02(13) . 3_576 ?
Mg1 O10 Cs3 84.68(14) 2_546 3_576 ?
B4 O10 Cs4 61.6(4) . . ?
Mg1 O10 Cs4 83.09(13) . . ?
Mg1 O10 Cs4 141.17(17) 2_546 . ?
Cs3 O10 Cs4 134.02(10) 3_576 . ?
B4 O10 Cs3 123.8(4) . 4_576 ?
Mg1 O10 Cs3 80.38(13) . 4_576 ?
Mg1 O10 Cs3 75.55(13) 2_546 4_576 ?
Cs3 O10 Cs3 144.34(10) 3_576 4_576 ?
Cs4 O10 Cs3 72.04(7) . 4_576 ?
B2 O12 Mg3 124.6(4) 2_646 2_656 ?
B2 O12 Mg3 121.9(3) 2_646 . ?
Mg3 O12 Mg3 111.51(18) 2_656 . ?
B2 O12 Cs1 91.5(3) 2_646 2_646 ?
Mg3 O12 Cs1 84.51(14) 2_656 2_646 ?
Mg3 O12 Cs1 79.43(13) . 2_646 ?
B2 O12 Cs2 62.3(3) 2_646 . ?
Mg3 O12 Cs2 141.41(16) 2_656 . ?
Mg3 O12 Cs2 83.80(14) . . ?
Cs1 O12 Cs2 133.95(10) 2_646 . ?
B2 O12 Cs1 124.8(3) 2_646 . ?
Mg3 O12 Cs1 75.73(13) 2_656 . ?
Mg3 O12 Cs1 79.89(13) . . ?
Cs1 O12 Cs1 143.62(11) 2_646 . ?
Cs2 O12 Cs1 72.41(7) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.052
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.204
_database_code_depnum_ccdc_archive 'CCDC 991317'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3
_audit_creation_method           SHELXL-97
_audit_creation_date             2013-12-18
_audit_update_record             2013-12-18
_chemical_formula_sum            'Zn4 B3 O9'
_chemical_formula_weight         437.988
_refine_ls_R_factor_all          0.024
_cell_length_a                   6.871(7)
_cell_length_b                   5.021(5)
_cell_length_c                   12.936(13)
_cell_angle_alpha                90.000
_cell_angle_beta                 92.399(11)
_cell_angle_gamma                90.000
_cell_volume                     445.9(8)
_cell_formula_units_Z            2
_symmetry_int_tables_number      13
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_symmetry_space_group_name_Hall  -P_2yc

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Zn ? 1.200
B ? 1.200
O ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Zn1 Zn 1.2116(1) 0.1674(1) 0.561() 1.000 4 g ? d Uani 0.0098(2)
Zn2 Zn 0.5126(1) 0.3517(1) 0.3737(0) 1.000 4 g ? d Uani 0.0092(2)
B2 B 0.5000 -0.1518(17) 0.2500 1.000 2 f ? d Uani 0.0086(16)
O1 O 0.7220(6) 0.1979(8) 0.4600(3) 1.000 4 g ? d Uani 0.0140(8)
O2 O 0.5000 0.1209(11) 0.2500 1.000 2 f ? d Uani 0.0111(11)
O3 O 0.2700(5) 0.4002(8) 0.4428(3) 1.000 4 g ? d Uani 0.0101(7)
O4 O 0.5953(6) 0.7109(8) 0.3292(3) 1.000 4 g ? d Uani 0.0126(8)
O5 O 0.9543(6) 0.2441(8) 0.6020(3) 1.000 4 g ? d Uani 0.0145(8)
B1 B 0.8066(9) 0.3421(12) 0.5418(5) 1.000 4 g ? d Uani 0.0092(11)



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O5 . . 1.9063(45) no
Zn1 O1 . 3_756 1.9122(44) no
Zn1 O3 . 1_655 1.9791(42) no
Zn1 O4 . 3_766 1.9981(42) no
Zn2 O3 . . 1.9395(40) no
Zn2 O1 . . 1.9441(42) no
Zn2 O2 . . 1.9743(36) no
Zn2 O4 . . 1.9837(44) no
B2 O2 . . 1.3692(103) no
B2 O4 . 2_645 1.3775(59) no
B2 O4 . 1_545 1.3775(59) no
O1 B1 . . 1.3894(74) no
O1 Zn1 . 3_756 1.9122(44) no
O2 Zn2 . 2_655 1.9743(36) no
O3 B1 . 3_666 1.4141(73) no
O3 Zn1 . 1_455 1.9791(42) no
O4 B2 . 1_565 1.3775(59) no
O4 Zn1 . 3_766 1.9981(42) no
O5 B1 . . 1.3462(74) no
B1 O3 . 3_666 1.4141(73) no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 Zn1 O1 . . 3_756 117.57(18) no
O5 Zn1 O3 . . 1_655 108.42(16) no
O1 Zn1 O3 3_756 . 1_655 113.54(17) no
O5 Zn1 O4 . . 3_766 109.66(18) no
O1 Zn1 O4 3_756 . 3_766 103.84(17) no
O3 Zn1 O4 1_655 . 3_766 102.63(16) no
O3 Zn2 O1 . . . 114.50(17) no
O3 Zn2 O2 . . . 115.98(12) no
O1 Zn2 O2 . . . 103.81(12) no
O3 Zn2 O4 . . . 106.36(17) no
O1 Zn2 O4 . . . 108.27(17) no
O2 Zn2 O4 . . . 107.58(13) no
O2 B2 O4 . . 2_645 120.03(18) no
O2 B2 O4 . . 1_545 120.03(18) no
O4 B2 O4 2_645 . 1_545 119.94(24) no
B1 O1 Zn1 . . 3_756 120.89(35) no
B1 O1 Zn2 . . . 120.44(36) no
Zn1 O1 Zn2 3_756 . . 118.32(21) no
B2 O2 Zn2 . . . 125.94(8) no
B2 O2 Zn2 . . 2_655 125.94(8) no
Zn2 O2 Zn2 . . 2_655 108.13(4) no
B1 O3 Zn2 3_666 . . 120.80(34) no
B1 O3 Zn1 3_666 . 1_455 110.05(34) no
Zn2 O3 Zn1 . . 1_455 119.20(19) no
B2 O4 Zn2 1_565 . . 122.53(25) no
B2 O4 Zn1 1_565 . 3_766 131.03(26) no
Zn2 O4 Zn1 . . 3_766 105.17(19) no
B1 O5 Zn1 . . . 126.76(38) no
O5 B1 O1 . . . 122.10(52) no
O5 B1 O3 . . 3_666 121.94(50) no
O1 B1 O3 . . 3_666 115.96(48) no
_database_code_depnum_ccdc_archive 'CCDC 991318'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B Mg O3 Rb'
_chemical_formula_weight         168.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   P2(1)3

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

_cell_length_a                   6.942(3)
_cell_length_b                   6.942(3)
_cell_length_c                   6.942(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     334.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1371
_cell_measurement_theta_min      4.15
_cell_measurement_theta_max      27.43

_exptl_crystal_description       cubical
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             312
_exptl_absorpt_coefficient_mu    14.791
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.1525
_exptl_absorpt_correction_T_max  0.3400
_exptl_absorpt_process_details   face-indexed

_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            1865
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         4.15
_diffrn_reflns_theta_max         27.43
_reflns_number_total             261
_reflns_number_gt                256
_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)+(0.0000P)²+0.0000P] 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       0.074(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.026(14)
_refine_ls_number_reflns         261
_refine_ls_number_parameters     20
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0140
_refine_ls_R_factor_gt           0.0131
_refine_ls_wR_factor_ref         0.0290
_refine_ls_wR_factor_gt          0.0288
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_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 0.39042(10) 0.39042(10) 0.39042(10) 0.0112(3) Uani 1 3 d S . .
Rb1 Rb 0.60860(3) 0.39140(3) 0.89140(3) 0.01574(16) Uani 1 3 d S . .
B1 B 0.6471(4) 0.1471(4) 0.3529(4) 0.0105(10) Uani 1 3 d S . .
O1 O 0.6532(3) 0.2794(2) 0.4989(3) 0.0144(4) 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
Mg1 O1 2.118(2) 5 ?
Mg1 O1 2.118(2) . ?
Mg1 O1 2.118(2) 9 ?
Mg1 O1 2.166(2) 12_564 ?
Mg1 O1 2.166(2) 4_456 ?
Mg1 O1 2.166(2) 8_645 ?
Rb1 O1 2.850(2) . ?
Rb1 O1 2.850(2) 10_646 ?
Rb1 O1 2.850(2) 7_665 ?
Rb1 O1 2.918(2) 2_665 ?
Rb1 O1 2.918(2) 9 ?
Rb1 O1 2.918(2) 8_646 ?
Rb1 O1 3.337(2) 5_556 ?
Rb1 O1 3.337(2) 12_565 ?
Rb1 O1 3.337(2) 3_656 ?
B1 O1 1.3687(18) 8_645 ?
B1 O1 1.3687(18) . ?
B1 O1 1.3687(18) 11_556 ?
O1 Mg1 2.166(2) 4_556 ?
O1 Rb1 2.918(2) 2_664 ?
O1 Rb1 3.337(2) 3_646 ?

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
O1 Mg1 O1 97.83(7) 5 . ?
O1 Mg1 O1 97.83(7) 5 9 ?
O1 Mg1 O1 97.83(7) . 9 ?
O1 Mg1 O1 67.16(9) 5 12_564 ?
O1 Mg1 O1 150.22(5) . 12_564 ?
O1 Mg1 O1 109.303(10) 9 12_564 ?
O1 Mg1 O1 150.22(5) 5 4_456 ?
O1 Mg1 O1 109.302(10) . 4_456 ?
O1 Mg1 O1 67.16(9) 9 4_456 ?
O1 Mg1 O1 92.79(7) 12_564 4_456 ?
O1 Mg1 O1 109.302(10) 5 8_645 ?
O1 Mg1 O1 67.16(9) . 8_645 ?
O1 Mg1 O1 150.22(5) 9 8_645 ?
O1 Mg1 O1 92.79(7) 12_564 8_645 ?
O1 Mg1 O1 92.79(7) 4_456 8_645 ?
O1 Rb1 O1 66.79(6) . 10_646 ?
O1 Rb1 O1 66.79(6) . 7_665 ?
O1 Rb1 O1 66.79(6) 10_646 7_665 ?
O1 Rb1 O1 113.37(5) . 2_665 ?
O1 Rb1 O1 128.45(4) 10_646 2_665 ?
O1 Rb1 O1 67.23(7) 7_665 2_665 ?
O1 Rb1 O1 67.23(7) . 9 ?
O1 Rb1 O1 113.37(5) 10_646 9 ?
O1 Rb1 O1 128.45(4) 7_665 9 ?
O1 Rb1 O1 112.86(3) 2_665 9 ?
O1 Rb1 O1 128.45(4) . 8_646 ?
O1 Rb1 O1 67.23(7) 10_646 8_646 ?
O1 Rb1 O1 113.37(5) 7_665 8_646 ?
O1 Rb1 O1 112.86(3) 2_665 8_646 ?
O1 Rb1 O1 112.86(3) 9 8_646 ?
O1 Rb1 O1 160.88(3) . 5_556 ?
O1 Rb1 O1 132.09(7) 10_646 5_556 ?
O1 Rb1 O1 119.82(4) 7_665 5_556 ?
O1 Rb1 O1 59.76(7) 2_665 5_556 ?
O1 Rb1 O1 98.02(5) 9 5_556 ?
O1 Rb1 O1 67.551(8) 8_646 5_556 ?
B1 Rb1 O1 24.21(3) 3_656 5_556 ?
O1 Rb1 O1 132.09(7) . 12_565 ?
O1 Rb1 O1 119.82(4) 10_646 12_565 ?
O1 Rb1 O1 160.88(3) 7_665 12_565 ?
O1 Rb1 O1 98.02(5) 2_665 12_565 ?
O1 Rb1 O1 67.551(7) 9 12_565 ?
O1 Rb1 O1 59.76(7) 8_646 12_565 ?
B1 Rb1 O1 24.21(3) 3_656 12_565 ?
O1 Rb1 O1 41.60(5) 5_556 12_565 ?
O1 Rb1 O1 119.82(4) . 3_656 ?
O1 Rb1 O1 160.88(3) 10_646 3_656 ?
O1 Rb1 O1 132.09(7) 7_665 3_656 ?
O1 Rb1 O1 67.551(8) 2_665 3_656 ?
O1 Rb1 O1 59.76(7) 9 3_656 ?
O1 Rb1 O1 98.02(5) 8_646 3_656 ?
B1 Rb1 O1 24.21(3) 3_656 3_656 ?
O1 Rb1 O1 41.60(5) 5_556 3_656 ?
O1 Rb1 O1 41.60(5) 12_565 3_656 ?
O1 B1 O1 119.949(15) 8_645 . ?
O1 B1 O1 119.949(15) 8_645 11_556 ?
O1 B1 O1 119.949(15) . 11_556 ?
B1 O1 Mg1 87.38(10) . . ?
B1 O1 Mg1 85.45(9) . 4_556 ?
Mg1 O1 Mg1 168.14(9) . 4_556 ?
B1 O1 Rb1 152.6(2) . . ?
Mg1 O1 Rb1 98.47(7) . . ?
Mg1 O1 Rb1 83.80(6) 4_556 . ?
B1 O1 Rb1 110.7(2) . 2_664 ?
Mg1 O1 Rb1 96.44(7) . 2_664 ?
Mg1 O1 Rb1 94.93(6) 4_556 2_664 ?
Rb1 O1 Rb1 95.31(5) . 2_664 ?
B1 O1 Rb1 67.09(19) . 3_646 ?
Mg1 O1 Rb1 84.60(6) . 3_646 ?
Mg1 O1 Rb1 83.91(5) 4_556 3_646 ?
Rb1 O1 Rb1 86.73(5) . 3_646 ?
Rb1 O1 Rb1 177.54(6) 2_664 3_646 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.43
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.063
_database_code_depnum_ccdc_archive 'CCDC 991319'
