# 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 2020

####################################################################### 
# 
# 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_yhw2016061102_0m
_database_code_depnum_ccdc_archive 'CCDC 1966998'
_audit_update_record             
;
2019-11-20 deposited with the CCDC.	2020-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Li Mg O P'
_chemical_formula_weight         78.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   4.5941(13)
_cell_length_b                   8.419(2)
_cell_length_c                   8.950(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.307(4)
_cell_angle_gamma                90.00
_cell_volume                     342.53(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(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    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             152
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  ?
_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            2123
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         27.62
_reflns_number_total             833
_reflns_number_gt                726
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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)+(0.0372P)²+0.3946P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.053(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         833
_refine_ls_number_parameters     86
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0750
_refine_ls_wR_factor_gt          0.0717
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_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
Li1 Li 0.0000 0.0000 0.5000 0.0291(17) Uani 1 2 d S . .
Mg1 Mg 1.03832(16) 0.06645(9) -0.16562(8) 0.0068(2) Uani 1 1 d . . .
P1 P 0.60387(17) 0.2500 0.03373(9) 0.0044(2) Uani 1 2 d S . .
P2 P 0.46281(17) 0.2500 0.64384(9) 0.0051(2) Uani 1 2 d S . .
P3 P 0.33287(17) 0.2500 0.32037(9) 0.0053(2) Uani 1 2 d S . .
O1 O 0.7757(3) 0.09928(19) 0.01443(17) 0.0073(3) Uani 1 1 d . . .
O2 O 0.2859(3) 0.10064(19) 0.65745(17) 0.0079(4) Uani 1 1 d . . .
O3 O 0.2997(5) 0.2500 -0.0577(2) 0.0066(5) Uani 1 2 d S . .
O4 O 0.1594(3) 0.09957(19) 0.30978(18) 0.0097(4) Uani 1 1 d . . .
O5 O 0.7640(5) 0.2500 0.7395(2) 0.0062(5) Uani 1 2 d S . .
O6 O 0.5553(5) 0.2500 0.4745(2) 0.0070(5) Uani 1 2 d S . .
O7 O 0.5642(5) 0.2500 0.2085(2) 0.0105(5) 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
Li1 O2 1.9733(15) . ?
Li1 O2 1.9733(15) 3_556 ?
Li1 O4 2.1207(17) 3_556 ?
Li1 O4 2.1207(17) . ?
Li1 Mg1 3.0245(11) 3_655 ?
Li1 Mg1 3.0245(11) 1_456 ?
Mg1 O4 2.0260(18) 3_655 ?
Mg1 O1 2.0430(18) 3_755 ?
Mg1 O5 2.0947(16) 1_554 ?
Mg1 O2 2.0986(17) 1_654 ?
Mg1 O3 2.1042(16) 1_655 ?
Mg1 O1 2.1658(17) . ?
Mg1 Li1 3.0245(11) 1_654 ?
Mg1 Mg1 3.0907(18) 4_565 ?
Mg1 P2 3.1718(11) 1_654 ?
Mg1 Mg1 3.2351(16) 3_755 ?
P1 O3 1.514(2) . ?
P1 O1 1.5174(16) . ?
P1 O1 1.5174(16) 4_565 ?
P1 O7 1.601(2) . ?
P2 O2 1.5118(16) 4_565 ?
P2 O2 1.5118(16) . ?
P2 O5 1.518(2) . ?
P2 O6 1.632(2) . ?
P2 Mg1 3.1718(11) 1_456 ?
P2 Mg1 3.1718(11) 4_466 ?
P3 O4 1.4921(16) . ?
P3 O4 1.4921(16) 4_565 ?
P3 O7 1.562(2) . ?
P3 O6 1.594(2) . ?
O1 Mg1 2.0431(18) 3_755 ?
O2 Mg1 2.0986(17) 1_456 ?
O3 Mg1 2.1042(16) 1_455 ?
O3 Mg1 2.1042(16) 4_465 ?
O4 Mg1 2.0260(18) 3_655 ?
O5 Mg1 2.0947(16) 4_566 ?
O5 Mg1 2.0947(16) 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
O2 Li1 O2 180.0 . 3_556 ?
O2 Li1 O4 82.41(6) . 3_556 ?
O2 Li1 O4 97.59(6) 3_556 3_556 ?
O2 Li1 O4 97.59(6) . . ?
O2 Li1 O4 82.41(6) 3_556 . ?
O4 Li1 O4 180.00(4) 3_556 . ?
O2 Li1 Mg1 136.35(5) . 3_655 ?
O2 Li1 Mg1 43.65(5) 3_556 3_655 ?
O4 Li1 Mg1 138.05(5) 3_556 3_655 ?
O4 Li1 Mg1 41.95(5) . 3_655 ?
O2 Li1 Mg1 43.65(5) . 1_456 ?
O2 Li1 Mg1 136.35(5) 3_556 1_456 ?
O4 Li1 Mg1 41.95(5) 3_556 1_456 ?
O4 Li1 Mg1 138.05(5) . 1_456 ?
Mg1 Li1 Mg1 180.00(3) 3_655 1_456 ?
O4 Mg1 O1 93.25(8) 3_655 3_755 ?
O4 Mg1 O5 93.60(7) 3_655 1_554 ?
O1 Mg1 O5 160.36(8) 3_755 1_554 ?
O4 Mg1 O2 81.73(7) 3_655 1_654 ?
O1 Mg1 O2 111.90(7) 3_755 1_654 ?
O5 Mg1 O2 87.30(8) 1_554 1_654 ?
O4 Mg1 O3 166.54(8) 3_655 1_655 ?
O1 Mg1 O3 92.37(7) 3_755 1_655 ?
O5 Mg1 O3 85.08(7) 1_554 1_655 ?
O2 Mg1 O3 84.83(8) 1_654 1_655 ?
O4 Mg1 O1 108.37(7) 3_655 . ?
O1 Mg1 O1 79.58(7) 3_755 . ?
O5 Mg1 O1 80.80(8) 1_554 . ?
O2 Mg1 O1 164.75(8) 1_654 . ?
O3 Mg1 O1 84.68(8) 1_655 . ?
O4 Mg1 Li1 44.41(5) 3_655 1_654 ?
O1 Mg1 Li1 119.21(5) 3_755 1_654 ?
O5 Mg1 Li1 77.87(6) 1_554 1_654 ?
O2 Mg1 Li1 40.47(4) 1_654 1_654 ?
O3 Mg1 Li1 122.52(6) 1_655 1_654 ?
O1 Mg1 Li1 143.20(5) . 1_654 ?
O4 Mg1 Mg1 133.62(5) 3_655 4_565 ?
O1 Mg1 Mg1 133.08(5) 3_755 4_565 ?
O5 Mg1 Mg1 42.46(5) 1_554 4_565 ?
O2 Mg1 Mg1 82.12(5) 1_654 4_565 ?
O3 Mg1 Mg1 42.74(5) 1_655 4_565 ?
O1 Mg1 Mg1 82.67(5) . 4_565 ?
Li1 Mg1 Mg1 100.660(15) 1_654 4_565 ?
O4 Mg1 P2 104.34(6) 3_655 1_654 ?
O1 Mg1 P2 117.26(5) 3_755 1_654 ?
O5 Mg1 P2 78.66(6) 1_554 1_654 ?
O2 Mg1 P2 23.82(4) 1_654 1_654 ?
O3 Mg1 P2 62.25(6) 1_655 1_654 ?
O1 Mg1 P2 142.16(5) . 1_654 ?
Li1 Mg1 P2 60.70(2) 1_654 1_654 ?
Mg1 Mg1 P2 60.843(17) 4_565 1_654 ?
O4 Mg1 Mg1 104.29(6) 3_655 3_755 ?
O1 Mg1 Mg1 41.18(5) 3_755 3_755 ?
O5 Mg1 Mg1 119.19(7) 1_554 3_755 ?
O2 Mg1 Mg1 151.82(6) 1_654 3_755 ?
O3 Mg1 Mg1 87.94(6) 1_655 3_755 ?
O1 Mg1 Mg1 38.40(4) . 3_755 ?
Li1 Mg1 Mg1 147.59(4) 1_654 3_755 ?
Mg1 Mg1 Mg1 110.23(3) 4_565 3_755 ?
P2 Mg1 Mg1 144.88(4) 1_654 3_755 ?
O3 P1 O1 113.15(7) . . ?
O3 P1 O1 113.15(7) . 4_565 ?
O1 P1 O1 113.50(12) . 4_565 ?
O3 P1 O7 107.57(13) . . ?
O1 P1 O7 104.23(8) . . ?
O1 P1 O7 104.22(8) 4_565 . ?
O2 P2 O2 112.57(13) 4_565 . ?
O2 P2 O5 114.28(7) 4_565 . ?
O2 P2 O5 114.28(7) . . ?
O2 P2 O6 106.86(8) 4_565 . ?
O2 P2 O6 106.86(8) . . ?
O5 P2 O6 100.69(12) . . ?
O2 P2 Mg1 88.99(7) 4_565 1_456 ?
O2 P2 Mg1 34.09(6) . 1_456 ?
O5 P2 Mg1 106.12(8) . 1_456 ?
O6 P2 Mg1 139.65(6) . 1_456 ?
O2 P2 Mg1 34.09(6) 4_565 4_466 ?
O2 P2 Mg1 88.99(7) . 4_466 ?
O5 P2 Mg1 106.12(8) . 4_466 ?
O6 P2 Mg1 139.65(6) . 4_466 ?
Mg1 P2 Mg1 58.31(3) 1_456 4_466 ?
O4 P3 O4 116.16(13) . 4_565 ?
O4 P3 O7 111.47(8) . . ?
O4 P3 O7 111.47(8) 4_565 . ?
O4 P3 O6 108.95(8) . . ?
O4 P3 O6 108.95(8) 4_565 . ?
O7 P3 O6 98.29(12) . . ?
P1 O1 Mg1 132.10(10) . 3_755 ?
P1 O1 Mg1 123.11(9) . . ?
Mg1 O1 Mg1 100.42(7) 3_755 . ?
P2 O2 Li1 127.57(10) . . ?
P2 O2 Mg1 122.09(10) . 1_456 ?
Li1 O2 Mg1 95.89(7) . 1_456 ?
P1 O3 Mg1 132.00(5) . 1_455 ?
P1 O3 Mg1 132.00(5) . 4_465 ?
Mg1 O3 Mg1 94.51(9) 1_455 4_465 ?
P3 O4 Mg1 144.32(11) . 3_655 ?
P3 O4 Li1 121.85(10) . . ?
Mg1 O4 Li1 93.64(7) 3_655 . ?
P2 O5 Mg1 132.41(5) . 4_566 ?
P2 O5 Mg1 132.41(5) . 1_556 ?
Mg1 O5 Mg1 95.08(9) 4_566 1_556 ?
P3 O6 P2 125.70(14) . . ?
P3 O7 P1 144.13(16) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.62
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.097
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1967000'
_audit_update_record             
;
2019-11-20 deposited with the CCDC.	2020-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'K0 Mg O7 P2 Rb2'
_chemical_formula_weight         369.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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           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+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   15.60(3)
_cell_length_b                   5.237(9)
_cell_length_c                   9.588(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     783(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    112
_cell_measurement_theta_min      4.25
_cell_measurement_theta_max      18.34

_exptl_crystal_description       bulk
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    12.977
_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  'CCD area detector'
_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            2736
_diffrn_reflns_av_R_equivalents  0.1387
_diffrn_reflns_av_sigmaI/netI    0.1869
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         27.49
_reflns_number_total             914
_reflns_number_gt                429
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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)+(0.0331P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   no
_refine_ls_hydrogen_treatment    no
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0035(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         914
_refine_ls_number_parameters     68
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1659
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1227
_refine_ls_wR_factor_gt          0.0942
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_restrained_S_all      0.936
_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
P1 P 0.2545(3) 0.2500 0.2161(5) 0.0195(12) Uani 1 2 d S . .
P2 P 0.0749(3) 0.2500 0.2702(5) 0.0203(12) Uani 1 2 d S . .
Mg1 Mg 0.3193(4) 0.2500 -0.1171(6) 0.0218(16) Uani 1 2 d S . .
O1 O 0.3076(8) 0.2500 0.0890(12) 0.034(4) Uani 1 2 d S . .
O2 O 0.0863(6) 0.0141(13) 0.3547(10) 0.040(3) Uani 1 1 d . . .
O3 O -0.0011(9) 0.2500 0.1764(16) 0.056(4) Uani 1 2 d S . .
O4 O 0.1564(7) 0.2500 0.1607(12) 0.028(3) Uani 1 2 d S . .
O5 O 0.2657(5) 0.0096(11) 0.3010(8) 0.027(2) Uani 1 1 d . . .
Rb1 Rb 0.08308(12) 0.2500 0.6519(2) 0.0298(6) Uani 1 2 d S . .
Rb2 Rb 0.12225(12) 0.7500 0.0190(2) 0.0311(6) 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
P1 O1 1.473(12) . ?
P1 O5 1.509(7) 8_565 ?
P1 O5 1.509(7) . ?
P1 O4 1.621(12) . ?
P1 Rb2 3.483(7) 2_565 ?
P1 Rb1 3.695(6) 2_564 ?
P1 Rb1 3.695(6) 2_554 ?
P1 Rb2 3.832(6) 1_545 ?
P2 O3 1.488(14) . ?
P2 O2 1.488(8) 8_565 ?
P2 O2 1.488(8) . ?
P2 O4 1.648(12) . ?
P2 Rb2 3.633(6) 1_545 ?
P2 Rb1 3.673(6) 5_556 ?
P2 Rb1 3.673(6) 5_566 ?
Mg1 O1 1.984(13) . ?
Mg1 O2 2.038(9) 7_665 ?
Mg1 O2 2.038(9) 2_554 ?
Mg1 O5 2.055(8) 2_554 ?
Mg1 O5 2.055(8) 7_665 ?
Mg1 Rb2 3.606(8) 2_564 ?
Mg1 Rb1 3.978(6) 2_564 ?
Mg1 Rb1 3.978(6) 2_554 ?
Mg1 Rb1 4.129(10) 6_656 ?
Mg1 Rb2 4.243(7) 1_545 ?
Mg1 Rb1 4.299(9) 1_554 ?
O1 Rb1 3.182(8) 2_564 ?
O1 Rb1 3.182(8) 2_554 ?
O2 Mg1 2.038(9) 2 ?
O2 Rb1 2.984(10) 5_556 ?
O2 Rb1 3.106(10) . ?
O2 Rb2 3.548(11) 1_545 ?
O3 Rb2 2.662(15) 5_565 ?
O3 Rb1 3.347(10) 5_556 ?
O3 Rb1 3.347(10) 5_566 ?
O3 Rb2 3.582(11) . ?
O3 Rb2 3.582(11) 1_545 ?
O4 Rb2 2.997(7) 1_545 ?
O4 Rb2 2.997(7) . ?
O5 Mg1 2.055(8) 2 ?
O5 Rb2 3.003(8) 2_565 ?
O5 Rb1 3.075(8) 2_554 ?
Rb1 O2 2.984(10) 5_556 ?
Rb1 O2 2.984(10) 4_556 ?
Rb1 O5 3.075(9) 7_666 ?
Rb1 O5 3.075(8) 2 ?
Rb1 O2 3.106(10) 8_565 ?
Rb1 O1 3.182(8) 2_565 ?
Rb1 O1 3.182(8) 2 ?
Rb1 O3 3.347(10) 5_556 ?
Rb1 O3 3.347(10) 5_566 ?
Rb1 P2 3.673(6) 5_556 ?
Rb1 P2 3.673(6) 5_566 ?
Rb2 O3 2.662(15) 5_565 ?
Rb2 O4 2.997(7) 1_565 ?
Rb2 O5 3.003(8) 7_665 ?
Rb2 O5 3.003(8) 2_564 ?
Rb2 P1 3.483(7) 2_564 ?
Rb2 O2 3.548(11) 1_565 ?
Rb2 O2 3.548(11) 8_565 ?
Rb2 O3 3.582(11) 1_565 ?
Rb2 Mg1 3.606(8) 2_565 ?
Rb2 P2 3.633(6) 1_565 ?

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 P1 O5 112.4(4) . 8_565 ?
O1 P1 O5 112.4(4) . . ?
O5 P1 O5 113.1(6) 8_565 . ?
O1 P1 O4 105.1(7) . . ?
O5 P1 O4 106.6(4) 8_565 . ?
O5 P1 O4 106.6(4) . . ?
O1 P1 Rb2 112.3(5) . 2_565 ?
O5 P1 Rb2 59.1(3) 8_565 2_565 ?
O5 P1 Rb2 59.1(3) . 2_565 ?
O4 P1 Rb2 142.6(5) . 2_565 ?
O1 P1 Rb1 58.4(3) . 2_564 ?
O5 P1 Rb1 54.5(3) 8_565 2_564 ?
O5 P1 Rb1 127.0(4) . 2_564 ?
O4 P1 Rb1 126.4(2) . 2_564 ?
Rb2 P1 Rb1 76.15(12) 2_565 2_564 ?
O1 P1 Rb1 58.4(3) . 2_554 ?
O5 P1 Rb1 127.0(4) 8_565 2_554 ?
O5 P1 Rb1 54.5(3) . 2_554 ?
O4 P1 Rb1 126.4(2) . 2_554 ?
Rb2 P1 Rb1 76.15(12) 2_565 2_554 ?
Rb1 P1 Rb1 90.25(18) 2_564 2_554 ?
O1 P1 Rb2 84.0(4) . 1_545 ?
O5 P1 Rb2 153.9(4) 8_565 1_545 ?
O5 P1 Rb2 76.0(3) . 1_545 ?
O4 P1 Rb2 47.91(18) . 1_545 ?
Rb2 P1 Rb2 135.10(9) 2_565 1_545 ?
Rb1 P1 Rb2 140.46(16) 2_564 1_545 ?
Rb1 P1 Rb2 78.63(14) 2_554 1_545 ?
O3 P2 O2 115.1(5) . 8_565 ?
O3 P2 O2 115.1(5) . . ?
O2 P2 O2 112.2(8) 8_565 . ?
O3 P2 O4 103.2(7) . . ?
O2 P2 O4 104.8(5) 8_565 . ?
O2 P2 O4 104.8(5) . . ?
O3 P2 Rb2 76.2(4) . 1_545 ?
O2 P2 Rb2 159.2(4) 8_565 1_545 ?
O2 P2 Rb2 74.8(4) . 1_545 ?
O4 P2 Rb2 54.6(2) . 1_545 ?
O3 P2 Rb1 65.7(4) . 5_556 ?
O2 P2 Rb1 124.2(4) 8_565 5_556 ?
O2 P2 Rb1 51.5(4) . 5_556 ?
O4 P2 Rb1 130.31(19) . 5_556 ?
Rb2 P2 Rb1 75.96(11) 1_545 5_556 ?
O3 P2 Rb1 65.7(4) . 5_566 ?
O2 P2 Rb1 51.5(4) 8_565 5_566 ?
O2 P2 Rb1 124.1(4) . 5_566 ?
O4 P2 Rb1 130.31(19) . 5_566 ?
Rb2 P2 Rb1 141.71(16) 1_545 5_566 ?
Rb1 P2 Rb1 90.94(18) 5_556 5_566 ?
O1 Mg1 O2 101.4(4) . 7_665 ?
O1 Mg1 O2 101.4(4) . 2_554 ?
O2 Mg1 O2 85.5(5) 7_665 2_554 ?
O1 Mg1 O5 108.8(4) . 2_554 ?
O2 Mg1 O5 149.8(5) 7_665 2_554 ?
O2 Mg1 O5 88.1(3) 2_554 2_554 ?
O1 Mg1 O5 108.8(4) . 7_665 ?
O2 Mg1 O5 88.1(3) 7_665 7_665 ?
O2 Mg1 O5 149.8(5) 2_554 7_665 ?
O5 Mg1 O5 82.8(5) 2_554 7_665 ?
O1 Mg1 Rb2 170.6(4) . 2_564 ?
O2 Mg1 Rb2 71.9(3) 7_665 2_564 ?
O2 Mg1 Rb2 71.9(3) 2_554 2_564 ?
O5 Mg1 Rb2 78.1(3) 2_554 2_564 ?
O5 Mg1 Rb2 78.1(3) 7_665 2_564 ?
O1 Mg1 Rb1 52.4(2) . 2_564 ?
O2 Mg1 Rb1 50.4(3) 7_665 2_564 ?
O2 Mg1 Rb1 104.8(3) 2_554 2_564 ?
O5 Mg1 Rb1 158.5(3) 2_554 2_564 ?
O5 Mg1 Rb1 93.4(2) 7_665 2_564 ?
Rb2 Mg1 Rb1 122.02(14) 2_564 2_564 ?
O1 Mg1 Rb1 52.4(2) . 2_554 ?
O2 Mg1 Rb1 104.8(3) 7_665 2_554 ?
O2 Mg1 Rb1 50.4(3) 2_554 2_554 ?
O5 Mg1 Rb1 93.4(2) 2_554 2_554 ?
O5 Mg1 Rb1 158.5(3) 7_665 2_554 ?
Rb2 Mg1 Rb1 122.02(14) 2_564 2_554 ?
Rb1 Mg1 Rb1 82.33(17) 2_564 2_554 ?
O1 Mg1 Rb1 99.9(4) . 6_656 ?
O2 Mg1 Rb1 43.0(3) 7_665 6_656 ?
O2 Mg1 Rb1 43.0(3) 2_554 6_656 ?
O5 Mg1 Rb1 127.7(3) 2_554 6_656 ?
O5 Mg1 Rb1 127.7(3) 7_665 6_656 ?
Rb2 Mg1 Rb1 70.71(11) 2_564 6_656 ?
Rb1 Mg1 Rb1 70.78(11) 2_564 6_656 ?
Rb1 Mg1 Rb1 70.78(11) 2_554 6_656 ?
O1 Mg1 Rb2 68.1(3) . 1_545 ?
O2 Mg1 Rb2 169.4(4) 7_665 1_545 ?
O2 Mg1 Rb2 98.4(3) 2_554 1_545 ?
O5 Mg1 Rb2 40.7(3) 2_554 1_545 ?
O5 Mg1 Rb2 93.4(3) 7_665 1_545 ?
Rb2 Mg1 Rb2 118.73(12) 2_564 1_545 ?
Rb1 Mg1 Rb2 118.96(17) 2_564 1_545 ?
Rb1 Mg1 Rb2 70.84(13) 2_554 1_545 ?
Rb1 Mg1 Rb2 138.32(10) 6_656 1_545 ?
O1 Mg1 Rb1 115.8(4) . 1_554 ?
O2 Mg1 Rb1 123.4(3) 7_665 1_554 ?
O2 Mg1 Rb1 123.4(3) 2_554 1_554 ?
O5 Mg1 Rb1 41.4(2) 2_554 1_554 ?
O5 Mg1 Rb1 41.4(2) 7_665 1_554 ?
Rb2 Mg1 Rb1 73.64(15) 2_564 1_554 ?
Rb1 Mg1 Rb1 131.46(10) 2_564 1_554 ?
Rb1 Mg1 Rb1 131.46(10) 2_554 1_554 ?
Rb1 Mg1 Rb1 144.34(17) 6_656 1_554 ?
Rb2 Mg1 Rb1 62.46(13) 1_545 1_554 ?
P1 O1 Mg1 151.1(8) . . ?
P1 O1 Rb1 98.3(4) . 2_564 ?
Mg1 O1 Rb1 98.0(3) . 2_564 ?
P1 O1 Rb1 98.3(4) . 2_554 ?
Mg1 O1 Rb1 98.0(3) . 2_554 ?
Rb1 O1 Rb1 110.7(4) 2_564 2_554 ?
P2 O2 Mg1 136.2(6) . 2 ?
P2 O2 Rb1 105.5(5) . 5_556 ?
Mg1 O2 Rb1 109.2(3) 2 5_556 ?
P2 O2 Rb1 99.6(4) . . ?
Mg1 O2 Rb1 99.2(4) 2 . ?
Rb1 O2 Rb1 100.9(3) 5_556 . ?
P2 O2 Rb2 81.3(4) . 1_545 ?
Mg1 O2 Rb2 75.0(3) 2 1_545 ?
Rb1 O2 Rb2 86.6(2) 5_556 1_545 ?
Rb1 O2 Rb2 171.9(3) . 1_545 ?
P2 O3 Rb2 172.4(9) . 5_565 ?
P2 O3 Rb1 90.4(5) . 5_556 ?
Rb2 O3 Rb1 94.3(3) 5_565 5_556 ?
P2 O3 Rb1 90.4(5) . 5_566 ?
Rb2 O3 Rb1 94.3(3) 5_565 5_566 ?
Rb1 O3 Rb1 102.9(4) 5_556 5_566 ?
P2 O3 Rb2 80.0(4) . . ?
Rb2 O3 Rb2 94.9(3) 5_565 . ?
Rb1 O3 Rb2 169.8(4) 5_556 . ?
Rb1 O3 Rb2 80.83(13) 5_566 . ?
P2 O3 Rb2 80.0(4) . 1_545 ?
Rb2 O3 Rb2 94.9(3) 5_565 1_545 ?
Rb1 O3 Rb2 80.83(13) 5_556 1_545 ?
Rb1 O3 Rb2 169.8(4) 5_566 1_545 ?
Rb2 O3 Rb2 93.9(4) . 1_545 ?
P1 O4 P2 121.3(8) . . ?
P1 O4 Rb2 108.4(3) . 1_545 ?
P2 O4 Rb2 98.7(3) . 1_545 ?
P1 O4 Rb2 108.4(3) . . ?
P2 O4 Rb2 98.7(3) . . ?
Rb2 O4 Rb2 121.8(4) 1_545 . ?
P1 O5 Mg1 133.2(5) . 2 ?
P1 O5 Rb2 95.3(3) . 2_565 ?
Mg1 O5 Rb2 112.7(4) 2 2_565 ?
P1 O5 Rb1 101.9(4) . 2_554 ?
Mg1 O5 Rb1 112.3(3) 2 2_554 ?
Rb2 O5 Rb1 93.6(2) 2_565 2_554 ?
O2 Rb1 O2 55.2(3) 5_556 4_556 ?
O2 Rb1 O5 153.4(3) 5_556 7_666 ?
O2 Rb1 O5 119.0(2) 4_556 7_666 ?
O2 Rb1 O5 119.0(2) 5_556 2 ?
O2 Rb1 O5 153.4(3) 4_556 2 ?
O5 Rb1 O5 52.5(3) 7_666 2 ?
O2 Rb1 O2 79.1(3) 5_556 . ?
O2 Rb1 O2 100.33(19) 4_556 . ?
O5 Rb1 O2 126.1(2) 7_666 . ?
O5 Rb1 O2 103.8(2) 2 . ?
O2 Rb1 O2 100.33(19) 5_556 8_565 ?
O2 Rb1 O2 79.1(3) 4_556 8_565 ?
O5 Rb1 O2 103.8(2) 7_666 8_565 ?
O5 Rb1 O2 126.1(2) 2 8_565 ?
O2 Rb1 O2 46.9(3) . 8_565 ?
O2 Rb1 O1 148.4(2) 5_556 2_565 ?
O2 Rb1 O1 95.1(3) 4_556 2_565 ?
O5 Rb1 O1 46.6(3) 7_666 2_565 ?
O5 Rb1 O1 92.3(3) 2 2_565 ?
O2 Rb1 O1 98.3(3) . 2_565 ?
O2 Rb1 O1 59.4(2) 8_565 2_565 ?
O2 Rb1 O1 95.1(3) 5_556 2 ?
O2 Rb1 O1 148.4(2) 4_556 2 ?
O5 Rb1 O1 92.3(3) 7_666 2 ?
O5 Rb1 O1 46.6(3) 2 2 ?
O2 Rb1 O1 59.4(2) . 2 ?
O2 Rb1 O1 98.3(3) 8_565 2 ?
O1 Rb1 O1 110.7(4) 2_565 2 ?
O2 Rb1 O3 46.3(3) 5_556 5_556 ?
O2 Rb1 O3 92.0(3) 4_556 5_556 ?
O5 Rb1 O3 114.2(3) 7_666 5_556 ?
O5 Rb1 O3 73.7(3) 2 5_556 ?
O2 Rb1 O3 98.4(3) . 5_556 ?
O2 Rb1 O3 140.2(3) 8_565 5_556 ?
O1 Rb1 O3 160.3(3) 2_565 5_556 ?
O1 Rb1 O3 69.8(3) 2 5_556 ?
O2 Rb1 O3 92.0(3) 5_556 5_566 ?
O2 Rb1 O3 46.3(3) 4_556 5_566 ?
O5 Rb1 O3 73.7(3) 7_666 5_566 ?
O5 Rb1 O3 114.2(3) 2 5_566 ?
O2 Rb1 O3 140.2(3) . 5_566 ?
O2 Rb1 O3 98.4(3) 8_565 5_566 ?
O1 Rb1 O3 69.8(3) 2_565 5_566 ?
O1 Rb1 O3 160.3(3) 2 5_566 ?
O3 Rb1 O3 102.9(4) 5_556 5_566 ?
O2 Rb1 P2 22.98(16) 5_556 5_556 ?
O2 Rb1 P2 74.9(2) 4_556 5_556 ?
O5 Rb1 P2 137.35(18) 7_666 5_556 ?
O5 Rb1 P2 96.04(19) 2 5_556 ?
O2 Rb1 P2 85.07(18) . 5_556 ?
O2 Rb1 P2 118.76(18) 8_565 5_556 ?
O1 Rb1 P2 170.0(2) 2_565 5_556 ?
O1 Rb1 P2 79.1(2) 2 5_556 ?
O3 Rb1 P2 23.9(2) 5_556 5_556 ?
O3 Rb1 P2 101.6(2) 5_566 5_556 ?
O2 Rb1 P2 74.9(2) 5_556 5_566 ?
O2 Rb1 P2 22.98(16) 4_556 5_566 ?
O5 Rb1 P2 96.04(19) 7_666 5_566 ?
O5 Rb1 P2 137.35(18) 2 5_566 ?
O2 Rb1 P2 118.76(18) . 5_566 ?
O2 Rb1 P2 85.07(18) 8_565 5_566 ?
O1 Rb1 P2 79.1(2) 2_565 5_566 ?
O1 Rb1 P2 170.0(2) 2 5_566 ?
O3 Rb1 P2 101.6(2) 5_556 5_566 ?
O3 Rb1 P2 23.9(2) 5_566 5_566 ?
P2 Rb1 P2 90.94(18) 5_556 5_566 ?
O3 Rb2 O4 116.4(2) 5_565 1_565 ?
O3 Rb2 O4 116.4(2) 5_565 . ?
O4 Rb2 O4 121.8(4) 1_565 . ?
O3 Rb2 O5 85.6(4) 5_565 7_665 ?
O4 Rb2 O5 125.3(3) 1_565 7_665 ?
O4 Rb2 O5 81.1(3) . 7_665 ?
O3 Rb2 O5 85.6(4) 5_565 2_564 ?
O4 Rb2 O5 81.1(3) 1_565 2_564 ?
O4 Rb2 O5 125.3(3) . 2_564 ?
O5 Rb2 O5 49.6(3) 7_665 2_564 ?
O3 Rb2 P1 78.8(4) 5_565 2_564 ?
O4 Rb2 P1 106.3(2) 1_565 2_564 ?
O4 Rb2 P1 106.3(2) . 2_564 ?
O5 Rb2 P1 25.56(13) 7_665 2_564 ?
O5 Rb2 P1 25.56(13) 2_564 2_564 ?
O3 Rb2 O2 121.8(3) 5_565 1_565 ?
O4 Rb2 O2 43.6(2) 1_565 1_565 ?
O4 Rb2 O2 87.6(3) . 1_565 ?
O5 Rb2 O2 152.5(2) 7_665 1_565 ?
O5 Rb2 O2 124.1(2) 2_564 1_565 ?
P1 Rb2 O2 147.53(16) 2_564 1_565 ?
O3 Rb2 O2 121.8(3) 5_565 8_565 ?
O4 Rb2 O2 87.6(3) 1_565 8_565 ?
O4 Rb2 O2 43.6(2) . 8_565 ?
O5 Rb2 O2 124.1(2) 7_665 8_565 ?
O5 Rb2 O2 152.5(2) 2_564 8_565 ?
P1 Rb2 O2 147.53(16) 2_564 8_565 ?
O2 Rb2 O2 45.9(2) 1_565 8_565 ?
O3 Rb2 O3 85.1(3) 5_565 . ?
O4 Rb2 O3 122.9(3) 1_565 . ?
O4 Rb2 O3 42.8(3) . . ?
O5 Rb2 O3 107.4(2) 7_665 . ?
O5 Rb2 O3 155.9(2) 2_564 . ?
P1 Rb2 O3 130.4(2) 2_564 . ?
O2 Rb2 O3 79.5(3) 1_565 . ?
O2 Rb2 O3 41.3(3) 8_565 . ?
O3 Rb2 O3 85.1(3) 5_565 1_565 ?
O4 Rb2 O3 42.8(3) 1_565 1_565 ?
O4 Rb2 O3 122.9(3) . 1_565 ?
O5 Rb2 O3 155.9(2) 7_665 1_565 ?
O5 Rb2 O3 107.4(2) 2_564 1_565 ?
P1 Rb2 O3 130.4(2) 2_564 1_565 ?
O2 Rb2 O3 41.3(3) 1_565 1_565 ?
O2 Rb2 O3 79.5(3) 8_565 1_565 ?
O3 Rb2 O3 93.9(4) . 1_565 ?
O3 Rb2 Mg1 149.4(3) 5_565 2_565 ?
O4 Rb2 Mg1 61.1(2) 1_565 2_565 ?
O4 Rb2 Mg1 61.1(2) . 2_565 ?
O5 Rb2 Mg1 121.8(2) 7_665 2_565 ?
O5 Rb2 Mg1 121.8(2) 2_564 2_565 ?
P1 Rb2 Mg1 131.84(17) 2_564 2_565 ?
O2 Rb2 Mg1 33.09(16) 1_565 2_565 ?
O2 Rb2 Mg1 33.09(16) 8_565 2_565 ?
O3 Rb2 Mg1 74.2(2) . 2_565 ?
O3 Rb2 Mg1 74.2(2) 1_565 2_565 ?
O3 Rb2 P2 108.8(2) 5_565 1_565 ?
O4 Rb2 P2 26.6(2) 1_565 1_565 ?
O4 Rb2 P2 111.4(2) . 1_565 ?
O5 Rb2 P2 151.90(16) 7_665 1_565 ?
O5 Rb2 P2 106.12(18) 2_564 1_565 ?
P1 Rb2 P2 131.67(9) 2_564 1_565 ?
O2 Rb2 P2 23.88(13) 1_565 1_565 ?
O2 Rb2 P2 69.36(17) 8_565 1_565 ?
O3 Rb2 P2 98.0(2) . 1_565 ?
O3 Rb2 P2 23.8(2) 1_565 1_565 ?
Mg1 Rb2 P2 53.85(11) 2_565 1_565 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 P1 O1 Mg1 -115.5(4) 8_565 . . . ?
O5 P1 O1 Mg1 115.5(4) . . . . ?
O4 P1 O1 Mg1 0.0 . . . . ?
Rb2 P1 O1 Mg1 180.0 2_565 . . . ?
Rb1 P1 O1 Mg1 -123.7(2) 2_564 . . . ?
Rb1 P1 O1 Mg1 123.7(2) 2_554 . . . ?
Rb2 P1 O1 Mg1 43.40(8) 1_545 . . . ?
O5 P1 O1 Rb1 8.2(6) 8_565 . . 2_564 ?
O5 P1 O1 Rb1 -120.7(4) . . . 2_564 ?
O4 P1 O1 Rb1 123.7(2) . . . 2_564 ?
Rb2 P1 O1 Rb1 -56.3(2) 2_565 . . 2_564 ?
Rb1 P1 O1 Rb1 -112.5(5) 2_554 . . 2_564 ?
Rb2 P1 O1 Rb1 167.1(3) 1_545 . . 2_564 ?
O5 P1 O1 Rb1 120.7(4) 8_565 . . 2_554 ?
O5 P1 O1 Rb1 -8.2(6) . . . 2_554 ?
O4 P1 O1 Rb1 -123.7(2) . . . 2_554 ?
Rb2 P1 O1 Rb1 56.3(2) 2_565 . . 2_554 ?
Rb1 P1 O1 Rb1 112.5(5) 2_564 . . 2_554 ?
Rb2 P1 O1 Rb1 -80.3(2) 1_545 . . 2_554 ?
O2 Mg1 O1 P1 136.2(3) 7_665 . . . ?
O2 Mg1 O1 P1 -136.2(3) 2_554 . . . ?
O5 Mg1 O1 P1 -44.3(3) 2_554 . . . ?
O5 Mg1 O1 P1 44.3(3) 7_665 . . . ?
Rb2 Mg1 O1 P1 180.000(2) 2_564 . . . ?
Rb1 Mg1 O1 P1 123.8(2) 2_564 . . . ?
Rb1 Mg1 O1 P1 -123.8(2) 2_554 . . . ?
Rb1 Mg1 O1 P1 180.0 6_656 . . . ?
Rb2 Mg1 O1 P1 -41.68(12) 1_545 . . . ?
Rb1 Mg1 O1 P1 0.0 1_554 . . . ?
O2 Mg1 O1 Rb1 12.4(4) 7_665 . . 2_564 ?
O2 Mg1 O1 Rb1 100.0(3) 2_554 . . 2_564 ?
O5 Mg1 O1 Rb1 -168.1(3) 2_554 . . 2_564 ?
O5 Mg1 O1 Rb1 -79.5(4) 7_665 . . 2_564 ?
Rb2 Mg1 O1 Rb1 56.2(2) 2_564 . . 2_564 ?
Rb1 Mg1 O1 Rb1 112.4(5) 2_554 . . 2_564 ?
Rb1 Mg1 O1 Rb1 56.2(2) 6_656 . . 2_564 ?
Rb2 Mg1 O1 Rb1 -165.5(3) 1_545 . . 2_564 ?
Rb1 Mg1 O1 Rb1 -123.8(2) 1_554 . . 2_564 ?
O2 Mg1 O1 Rb1 -100.0(3) 7_665 . . 2_554 ?
O2 Mg1 O1 Rb1 -12.4(4) 2_554 . . 2_554 ?
O5 Mg1 O1 Rb1 79.5(4) 2_554 . . 2_554 ?
O5 Mg1 O1 Rb1 168.1(3) 7_665 . . 2_554 ?
Rb2 Mg1 O1 Rb1 -56.2(2) 2_564 . . 2_554 ?
Rb1 Mg1 O1 Rb1 -112.4(5) 2_564 . . 2_554 ?
Rb1 Mg1 O1 Rb1 -56.2(2) 6_656 . . 2_554 ?
Rb2 Mg1 O1 Rb1 82.1(2) 1_545 . . 2_554 ?
Rb1 Mg1 O1 Rb1 123.8(2) 1_554 . . 2_554 ?
O3 P2 O2 Mg1 123.9(10) . . . 2 ?
O2 P2 O2 Mg1 -101.8(9) 8_565 . . 2 ?
O4 P2 O2 Mg1 11.2(10) . . . 2 ?
Rb2 P2 O2 Mg1 57.5(8) 1_545 . . 2 ?
Rb1 P2 O2 Mg1 141.4(10) 5_556 . . 2 ?
Rb1 P2 O2 Mg1 -159.5(6) 5_566 . . 2 ?
O3 P2 O2 Rb1 -17.5(8) . . . 5_556 ?
O2 P2 O2 Rb1 116.7(5) 8_565 . . 5_556 ?
O4 P2 O2 Rb1 -130.2(5) . . . 5_556 ?
Rb2 P2 O2 Rb1 -83.9(3) 1_545 . . 5_556 ?
Rb1 P2 O2 Rb1 59.1(5) 5_566 . . 5_556 ?
O3 P2 O2 Rb1 -121.8(7) . . . . ?
O2 P2 O2 Rb1 12.5(8) 8_565 . . . ?
O4 P2 O2 Rb1 125.6(4) . . . . ?
Rb2 P2 O2 Rb1 171.8(3) 1_545 . . . ?
Rb1 P2 O2 Rb1 -104.3(4) 5_556 . . . ?
Rb1 P2 O2 Rb1 -45.2(5) 5_566 . . . ?
O3 P2 O2 Rb2 66.4(7) . . . 1_545 ?
O2 P2 O2 Rb2 -159.3(5) 8_565 . . 1_545 ?
O4 P2 O2 Rb2 -46.2(4) . . . 1_545 ?
Rb1 P2 O2 Rb2 83.9(3) 5_556 . . 1_545 ?
Rb1 P2 O2 Rb2 143.0(3) 5_566 . . 1_545 ?
O2 P2 O3 Rb2 113.5(5) 8_565 . . 5_565 ?
O2 P2 O3 Rb2 -113.5(5) . . . 5_565 ?
O4 P2 O3 Rb2 0.000(5) . . . 5_565 ?
Rb2 P2 O3 Rb2 -47.92(13) 1_545 . . 5_565 ?
Rb1 P2 O3 Rb2 -128.5(2) 5_556 . . 5_565 ?
Rb1 P2 O3 Rb2 128.5(2) 5_566 . . 5_565 ?
O2 P2 O3 Rb1 -117.9(5) 8_565 . . 5_556 ?
O2 P2 O3 Rb1 15.0(6) . . . 5_556 ?
O4 P2 O3 Rb1 128.5(2) . . . 5_556 ?
Rb2 P2 O3 Rb1 80.61(16) 1_545 . . 5_556 ?
Rb1 P2 O3 Rb1 -102.9(4) 5_566 . . 5_556 ?
O2 P2 O3 Rb1 -15.0(6) 8_565 . . 5_566 ?
O2 P2 O3 Rb1 117.9(5) . . . 5_566 ?
O4 P2 O3 Rb1 -128.5(2) . . . 5_566 ?
Rb2 P2 O3 Rb1 -176.4(3) 1_545 . . 5_566 ?
Rb1 P2 O3 Rb1 102.9(4) 5_556 . . 5_566 ?
O2 P2 O3 Rb2 65.6(6) 8_565 . . . ?
O2 P2 O3 Rb2 -161.4(5) . . . . ?
O4 P2 O3 Rb2 -47.92(12) . . . . ?
Rb2 P2 O3 Rb2 -95.8(2) 1_545 . . . ?
Rb1 P2 O3 Rb2 -176.4(3) 5_556 . . . ?
Rb1 P2 O3 Rb2 80.61(16) 5_566 . . . ?
O2 P2 O3 Rb2 161.4(5) 8_565 . . 1_545 ?
O2 P2 O3 Rb2 -65.6(6) . . . 1_545 ?
O4 P2 O3 Rb2 47.92(12) . . . 1_545 ?
Rb1 P2 O3 Rb2 -80.61(16) 5_556 . . 1_545 ?
Rb1 P2 O3 Rb2 176.4(3) 5_566 . . 1_545 ?
O1 P1 O4 P2 180.0 . . . . ?
O5 P1 O4 P2 -60.5(4) 8_565 . . . ?
O5 P1 O4 P2 60.5(4) . . . . ?
Rb2 P1 O4 P2 0.0 2_565 . . . ?
Rb1 P1 O4 P2 -118.3(3) 2_564 . . . ?
Rb1 P1 O4 P2 118.3(3) 2_554 . . . ?
Rb2 P1 O4 P2 112.9(4) 1_545 . . . ?
O1 P1 O4 Rb2 67.1(4) . . . 1_545 ?
O5 P1 O4 Rb2 -173.5(4) 8_565 . . 1_545 ?
O5 P1 O4 Rb2 -52.4(6) . . . 1_545 ?
Rb2 P1 O4 Rb2 -112.9(3) 2_565 . . 1_545 ?
Rb1 P1 O4 Rb2 128.7(2) 2_564 . . 1_545 ?
Rb1 P1 O4 Rb2 5.4(7) 2_554 . . 1_545 ?
O1 P1 O4 Rb2 -67.1(3) . . . . ?
O5 P1 O4 Rb2 52.4(6) 8_565 . . . ?
O5 P1 O4 Rb2 173.5(4) . . . . ?
Rb2 P1 O4 Rb2 112.9(3) 2_565 . . . ?
Rb1 P1 O4 Rb2 -5.4(7) 2_564 . . . ?
Rb1 P1 O4 Rb2 -128.7(2) 2_554 . . . ?
Rb2 P1 O4 Rb2 -134.1(7) 1_545 . . . ?
O3 P2 O4 P1 180.0 . . . . ?
O2 P2 O4 P1 59.1(4) 8_565 . . . ?
O2 P2 O4 P1 -59.1(4) . . . . ?
Rb2 P2 O4 P1 -117.9(3) 1_545 . . . ?
Rb1 P2 O4 P1 -110.8(4) 5_556 . . . ?
Rb1 P2 O4 P1 110.8(4) 5_566 . . . ?
O3 P2 O4 Rb2 -62.1(3) . . . 1_545 ?
O2 P2 O4 Rb2 177.0(4) 8_565 . . 1_545 ?
O2 P2 O4 Rb2 58.8(6) . . . 1_545 ?
Rb1 P2 O4 Rb2 7.1(6) 5_556 . . 1_545 ?
Rb1 P2 O4 Rb2 -131.3(2) 5_566 . . 1_545 ?
O3 P2 O4 Rb2 62.1(3) . . . . ?
O2 P2 O4 Rb2 -58.8(6) 8_565 . . . ?
O2 P2 O4 Rb2 -177.0(4) . . . . ?
Rb2 P2 O4 Rb2 124.2(5) 1_545 . . . ?
Rb1 P2 O4 Rb2 131.3(2) 5_556 . . . ?
Rb1 P2 O4 Rb2 -7.1(6) 5_566 . . . ?
O1 P1 O5 Mg1 -128.3(7) . . . 2 ?
O5 P1 O5 Mg1 103.1(7) 8_565 . . 2 ?
O4 P1 O5 Mg1 -13.7(8) . . . 2 ?
Rb2 P1 O5 Mg1 128.3(7) 2_565 . . 2 ?
Rb1 P1 O5 Mg1 165.1(4) 2_564 . . 2 ?
Rb1 P1 O5 Mg1 -136.9(7) 2_554 . . 2 ?
Rb2 P1 O5 Mg1 -51.0(6) 1_545 . . 2 ?
O1 P1 O5 Rb2 103.4(6) . . . 2_565 ?
O5 P1 O5 Rb2 -25.2(7) 8_565 . . 2_565 ?
O4 P1 O5 Rb2 -142.0(4) . . . 2_565 ?
Rb1 P1 O5 Rb2 36.9(4) 2_564 . . 2_565 ?
Rb1 P1 O5 Rb2 94.8(3) 2_554 . . 2_565 ?
Rb2 P1 O5 Rb2 -179.3(2) 1_545 . . 2_565 ?
O1 P1 O5 Rb1 8.6(6) . . . 2_554 ?
O5 P1 O5 Rb1 -120.0(5) 8_565 . . 2_554 ?
O4 P1 O5 Rb1 123.2(5) . . . 2_554 ?
Rb2 P1 O5 Rb1 -94.8(3) 2_565 . . 2_554 ?
Rb1 P1 O5 Rb1 -57.9(4) 2_564 . . 2_554 ?
Rb2 P1 O5 Rb1 85.9(2) 1_545 . . 2_554 ?
P2 O2 Rb1 O2 108.0(5) . . . 5_556 ?
Mg1 O2 Rb1 O2 -111.7(4) 2 . . 5_556 ?
Rb1 O2 Rb1 O2 0.0 5_556 . . 5_556 ?
Rb2 O2 Rb1 O2 -156.2(18) 1_545 . . 5_556 ?
P2 O2 Rb1 O2 56.7(4) . . . 4_556 ?
Mg1 O2 Rb1 O2 -163.0(3) 2 . . 4_556 ?
Rb1 O2 Rb1 O2 -51.3(3) 5_556 . . 4_556 ?
Rb2 O2 Rb1 O2 152.5(16) 1_545 . . 4_556 ?
P2 O2 Rb1 O5 -81.3(5) . . . 7_666 ?
Mg1 O2 Rb1 O5 59.0(4) 2 . . 7_666 ?
Rb1 O2 Rb1 O5 170.73(17) 5_556 . . 7_666 ?
Rb2 O2 Rb1 O5 14.5(18) 1_545 . . 7_666 ?
P2 O2 Rb1 O5 -134.6(4) . . . 2 ?
Mg1 O2 Rb1 O5 5.7(3) 2 . . 2 ?
Rb1 O2 Rb1 O5 117.4(2) 5_556 . . 2 ?
Rb2 O2 Rb1 O5 -38.7(17) 1_545 . . 2 ?
P2 O2 Rb1 O2 -7.5(5) . . . 8_565 ?
Mg1 O2 Rb1 O2 132.8(2) 2 . . 8_565 ?
Rb1 O2 Rb1 O2 -115.53(16) 5_556 . . 8_565 ?
Rb2 O2 Rb1 O2 88.3(17) 1_545 . . 8_565 ?
P2 O2 Rb1 O1 -40.1(5) . . . 2_565 ?
Mg1 O2 Rb1 O1 100.2(3) 2 . . 2_565 ?
Rb1 O2 Rb1 O1 -148.1(2) 5_556 . . 2_565 ?
Rb2 O2 Rb1 O1 55.7(17) 1_545 . . 2_565 ?
P2 O2 Rb1 O1 -149.3(5) . . . 2 ?
Mg1 O2 Rb1 O1 -9.0(3) 2 . . 2 ?
Rb1 O2 Rb1 O1 102.7(3) 5_556 . . 2 ?
Rb2 O2 Rb1 O1 -53.5(16) 1_545 . . 2 ?
P2 O2 Rb1 O3 150.3(5) . . . 5_556 ?
Mg1 O2 Rb1 O3 -69.4(4) 2 . . 5_556 ?
Rb1 O2 Rb1 O3 42.3(3) 5_556 . . 5_556 ?
Rb2 O2 Rb1 O3 -113.9(17) 1_545 . . 5_556 ?
P2 O2 Rb1 O3 28.2(7) . . . 5_566 ?
Mg1 O2 Rb1 O3 168.5(4) 2 . . 5_566 ?
Rb1 O2 Rb1 O3 -79.8(4) 5_556 . . 5_566 ?
Rb2 O2 Rb1 O3 124.0(16) 1_545 . . 5_566 ?
P2 O2 Rb1 P2 130.4(4) . . . 5_556 ?
Mg1 O2 Rb1 P2 -89.3(3) 2 . . 5_556 ?
Rb1 O2 Rb1 P2 22.42(17) 5_556 . . 5_556 ?
Rb2 O2 Rb1 P2 -133.8(17) 1_545 . . 5_556 ?
P2 O2 Rb1 P2 42.0(5) . . . 5_566 ?
Mg1 O2 Rb1 P2 -177.7(2) 2 . . 5_566 ?
Rb1 O2 Rb1 P2 -65.9(2) 5_556 . . 5_566 ?
Rb2 O2 Rb1 P2 137.9(16) 1_545 . . 5_566 ?
P1 O4 Rb2 O3 153.6(5) . . . 5_565 ?
P2 O4 Rb2 O3 -79.1(6) . . . 5_565 ?
Rb2 O4 Rb2 O3 26.8(6) 1_545 . . 5_565 ?
P1 O4 Rb2 O4 -53.2(8) . . . 1_565 ?
P2 O4 Rb2 O4 74.0(7) . . . 1_565 ?
Rb2 O4 Rb2 O4 180.0 1_545 . . 1_565 ?
P1 O4 Rb2 O5 73.1(5) . . . 7_665 ?
P2 O4 Rb2 O5 -159.7(5) . . . 7_665 ?
Rb2 O4 Rb2 O5 -53.7(4) 1_545 . . 7_665 ?
P1 O4 Rb2 O5 49.3(6) . . . 2_564 ?
P2 O4 Rb2 O5 176.5(3) . . . 2_564 ?
Rb2 O4 Rb2 O5 -77.5(5) 1_545 . . 2_564 ?
P1 O4 Rb2 P1 68.3(5) . . . 2_564 ?
P2 O4 Rb2 P1 -164.5(4) . . . 2_564 ?
Rb2 O4 Rb2 P1 -58.5(5) 1_545 . . 2_564 ?
P1 O4 Rb2 O2 -81.8(5) . . . 1_565 ?
P2 O4 Rb2 O2 45.4(4) . . . 1_565 ?
Rb2 O4 Rb2 O2 151.4(4) 1_545 . . 1_565 ?
P1 O4 Rb2 O2 -97.1(6) . . . 8_565 ?
P2 O4 Rb2 O2 30.2(4) . . . 8_565 ?
Rb2 O4 Rb2 O2 136.2(6) 1_545 . . 8_565 ?
P1 O4 Rb2 O3 -159.0(8) . . . . ?
P2 O4 Rb2 O3 -31.8(4) . . . . ?
Rb2 O4 Rb2 O3 74.2(5) 1_545 . . . ?
P1 O4 Rb2 O3 -104.4(6) . . . 1_565 ?
P2 O4 Rb2 O3 22.9(6) . . . 1_565 ?
Rb2 O4 Rb2 O3 128.9(4) 1_545 . . 1_565 ?
P1 O4 Rb2 Mg1 -61.0(4) . . . 2_565 ?
P2 O4 Rb2 Mg1 66.3(4) . . . 2_565 ?
Rb2 O4 Rb2 Mg1 172.3(5) 1_545 . . 2_565 ?
P1 O4 Rb2 P2 -80.8(5) . . . 1_565 ?
P2 O4 Rb2 P2 46.4(5) . . . 1_565 ?
Rb2 O4 Rb2 P2 152.4(3) 1_545 . . 1_565 ?
P2 O3 Rb2 O3 174.4(7) . . . 5_565 ?
Rb2 O3 Rb2 O3 0.0 5_565 . . 5_565 ?
Rb1 O3 Rb2 O3 154(2) 5_556 . . 5_565 ?
Rb1 O3 Rb2 O3 -93.6(3) 5_566 . . 5_565 ?
Rb2 O3 Rb2 O3 95.2(4) 1_545 . . 5_565 ?
P2 O3 Rb2 O4 -67.1(5) . . . 1_565 ?
Rb2 O3 Rb2 O4 118.5(4) 5_565 . . 1_565 ?
Rb1 O3 Rb2 O4 -88(2) 5_556 . . 1_565 ?
Rb1 O3 Rb2 O4 24.9(4) 5_566 . . 1_565 ?
Rb2 O3 Rb2 O4 -146.3(3) 1_545 . . 1_565 ?
P2 O3 Rb2 O4 35.8(4) . . . . ?
Rb2 O3 Rb2 O4 -138.6(5) 5_565 . . . ?
Rb1 O3 Rb2 O4 15(2) 5_556 . . . ?
Rb1 O3 Rb2 O4 127.8(5) 5_566 . . . ?
Rb2 O3 Rb2 O4 -43.3(3) 1_545 . . . ?
P2 O3 Rb2 O5 90.5(5) . . . 7_665 ?
Rb2 O3 Rb2 O5 -83.8(3) 5_565 . . 7_665 ?
Rb1 O3 Rb2 O5 70(2) 5_556 . . 7_665 ?
Rb1 O3 Rb2 O5 -177.4(2) 5_566 . . 7_665 ?
Rb2 O3 Rb2 O5 11.4(4) 1_545 . . 7_665 ?
P2 O3 Rb2 O5 106.6(7) . . . 2_564 ?
Rb2 O3 Rb2 O5 -67.8(7) 5_565 . . 2_564 ?
Rb1 O3 Rb2 O5 86(2) 5_556 . . 2_564 ?
Rb1 O3 Rb2 O5 -161.4(5) 5_566 . . 2_564 ?
Rb2 O3 Rb2 O5 27.5(8) 1_545 . . 2_564 ?
P2 O3 Rb2 P1 103.6(5) . . . 2_564 ?
Rb2 O3 Rb2 P1 -70.8(4) 5_565 . . 2_564 ?
Rb1 O3 Rb2 P1 83(2) 5_556 . . 2_564 ?
Rb1 O3 Rb2 P1 -164.35(14) 5_566 . . 2_564 ?
Rb2 O3 Rb2 P1 24.5(4) 1_545 . . 2_564 ?
P2 O3 Rb2 O2 -62.0(4) . . . 1_565 ?
Rb2 O3 Rb2 O2 123.6(3) 5_565 . . 1_565 ?
Rb1 O3 Rb2 O2 -83(2) 5_556 . . 1_565 ?
Rb1 O3 Rb2 O2 30.0(2) 5_566 . . 1_565 ?
Rb2 O3 Rb2 O2 -141.2(3) 1_545 . . 1_565 ?
P2 O3 Rb2 O2 -31.6(4) . . . 8_565 ?
Rb2 O3 Rb2 O2 154.0(5) 5_565 . . 8_565 ?
Rb1 O3 Rb2 O2 -52(2) 5_556 . . 8_565 ?
Rb1 O3 Rb2 O2 60.4(3) 5_566 . . 8_565 ?
Rb2 O3 Rb2 O2 -110.8(4) 1_545 . . 8_565 ?
P2 O3 Rb2 O3 -100.9(4) . . . 1_565 ?
Rb2 O3 Rb2 O3 84.8(4) 5_565 . . 1_565 ?
Rb1 O3 Rb2 O3 -121(2) 5_556 . . 1_565 ?
Rb1 O3 Rb2 O3 -8.8(5) 5_566 . . 1_565 ?
Rb2 O3 Rb2 O3 180.0 1_545 . . 1_565 ?
P2 O3 Rb2 Mg1 -28.5(4) . . . 2_565 ?
Rb2 O3 Rb2 Mg1 157.2(3) 5_565 . . 2_565 ?
Rb1 O3 Rb2 Mg1 -49(2) 5_556 . . 2_565 ?
Rb1 O3 Rb2 Mg1 63.6(2) 5_566 . . 2_565 ?
Rb2 O3 Rb2 Mg1 -107.6(3) 1_545 . . 2_565 ?
P2 O3 Rb2 P2 -77.3(4) . . . 1_565 ?
Rb2 O3 Rb2 P2 108.3(3) 5_565 . . 1_565 ?
Rb1 O3 Rb2 P2 -98(2) 5_556 . . 1_565 ?
Rb1 O3 Rb2 P2 14.8(3) 5_566 . . 1_565 ?
Rb2 O3 Rb2 P2 -156.4(2) 1_545 . . 1_565 ?

_diffrn_measured_fraction_theta_max 0.913
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.146
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.260
####################################################################### 
# 
# 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_708-fulldata_0m
_database_code_depnum_ccdc_archive 'CCDC 1966999'
_audit_update_record             
;
2019-11-20 deposited with the CCDC.	2020-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cs Mg2 O10 P3'
_chemical_formula_weight         434.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P b c n'

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

_cell_length_a                   7.8810(8)
_cell_length_b                   8.6992(9)
_cell_length_c                   13.7382(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     941.87(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2897
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      27.62

_exptl_crystal_description       bulk
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.108
_exptl_crystal_density_meas      3.064
_exptl_crystal_density_diffrn    3.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_absorpt_coefficient_mu    4.614
_exptl_absorpt_correction_type   none
_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  '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            5351
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         27.66
_reflns_number_total             1103
_reflns_number_gt                1023
_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)+(0.0295P)²+3.0915P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   no
_refine_ls_hydrogen_treatment    no
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0059(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1103
_refine_ls_number_parameters     75
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0664
_refine_ls_wR_factor_gt          0.0643
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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
Cs1 Cs 0.5000 0.16597(4) 0.2500 0.04004(16) Uani 1 2 d S . .
Mg1 Mg 0.18325(11) 0.00392(10) -0.04897(6) 0.0089(2) Uani 1 1 d . . .
P1 P 0.0000 0.11805(11) 0.2500 0.0092(2) Uani 1 2 d S . .
P2 P 0.03896(9) 0.29426(8) 0.07742(5) 0.00860(17) Uani 1 1 d . . .
O1 O 0.0246(2) 0.1512(2) 0.01356(15) 0.0127(4) Uani 1 1 d . . .
O2 O 0.1082(2) 0.2293(2) 0.18260(13) 0.0118(4) Uani 1 1 d . . .
O3 O -0.1225(3) 0.0287(2) 0.18948(14) 0.0148(4) Uani 1 1 d . . .
O4 O -0.1317(3) 0.3622(2) 0.09820(15) 0.0165(4) Uani 1 1 d . . .
O5 O 0.1750(3) 0.4033(2) 0.04709(15) 0.0180(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
Cs1 O2 3.2701(19) 4_655 ?
Cs1 O2 3.2701(19) . ?
Cs1 O3 3.312(2) 1_655 ?
Cs1 O3 3.312(2) 4 ?
Cs1 O3 3.403(2) 7_665 ?
Cs1 O3 3.403(2) 6_666 ?
Cs1 O4 3.523(2) 7_655 ?
Cs1 O4 3.523(2) 6_656 ?
Cs1 P1 3.9328(11) 6_666 ?
Cs1 P1 3.9625(4) 1_655 ?
Cs1 Mg1 4.0054(9) 5_655 ?
Cs1 Mg1 4.0054(9) 8_556 ?
Mg1 O5 1.938(2) 7_655 ?
Mg1 O4 1.985(2) 3 ?
Mg1 O1 1.986(2) . ?
Mg1 O3 2.009(2) 5 ?
Mg1 O1 2.177(2) 5 ?
Mg1 P2 3.1540(11) 5 ?
Mg1 Mg1 3.1871(17) 5 ?
Mg1 Cs1 4.0054(9) 5_655 ?
Mg1 Cs1 4.2379(10) 2_554 ?
P1 O3 1.492(2) . ?
P1 O3 1.492(2) 4 ?
P1 O2 1.588(2) . ?
P1 O2 1.588(2) 4 ?
P1 Cs1 3.9328(11) 6_556 ?
P1 Cs1 3.9625(4) 1_455 ?
P2 O5 1.491(2) . ?
P2 O4 1.497(2) . ?
P2 O1 1.527(2) . ?
P2 O2 1.6448(19) . ?
P2 Mg1 3.1540(11) 5 ?
P2 Cs1 4.0214(8) 6_566 ?
O1 Mg1 2.177(2) 5 ?
O3 Mg1 2.009(2) 5 ?
O3 Cs1 3.312(2) 1_455 ?
O3 Cs1 3.403(2) 6_556 ?
O4 Mg1 1.985(2) 3_455 ?
O4 Cs1 3.523(2) 6_566 ?
O5 Mg1 1.938(2) 7_665 ?

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
O2 Cs1 O2 160.61(7) 4_655 . ?
O2 Cs1 O3 44.24(5) 4_655 1_655 ?
O2 Cs1 O3 146.91(5) . 1_655 ?
O2 Cs1 O3 146.91(5) 4_655 4 ?
O2 Cs1 O3 44.24(5) . 4 ?
O3 Cs1 O3 137.74(7) 1_655 4 ?
O2 Cs1 O3 69.22(5) 4_655 7_665 ?
O2 Cs1 O3 92.43(5) . 7_665 ?
O3 Cs1 O3 91.04(3) 1_655 7_665 ?
O3 Cs1 O3 130.57(6) 4 7_665 ?
O2 Cs1 O3 92.43(5) 4_655 6_666 ?
O2 Cs1 O3 69.22(5) . 6_666 ?
O3 Cs1 O3 130.57(6) 1_655 6_666 ?
O3 Cs1 O3 91.04(3) 4 6_666 ?
O3 Cs1 O3 43.97(7) 7_665 6_666 ?
O2 Cs1 O4 90.90(5) 4_655 7_655 ?
O2 Cs1 O4 103.71(5) . 7_655 ?
O3 Cs1 O4 46.86(5) 1_655 7_655 ?
O3 Cs1 O4 98.22(5) 4 7_655 ?
O3 Cs1 O4 117.86(5) 7_665 7_655 ?
O3 Cs1 O4 157.49(5) 6_666 7_655 ?
O2 Cs1 O4 103.71(5) 4_655 6_656 ?
O2 Cs1 O4 90.90(5) . 6_656 ?
O3 Cs1 O4 98.22(5) 1_655 6_656 ?
O3 Cs1 O4 46.86(5) 4 6_656 ?
O3 Cs1 O4 157.49(5) 7_665 6_656 ?
O3 Cs1 O4 117.86(5) 6_666 6_656 ?
O4 Cs1 O4 82.79(7) 7_655 6_656 ?
O2 Cs1 P1 80.30(3) 4_655 6_666 ?
O2 Cs1 P1 80.30(3) . 6_666 ?
O3 Cs1 P1 111.13(3) 1_655 6_666 ?
O3 Cs1 P1 111.13(4) 4 6_666 ?
O3 Cs1 P1 21.98(3) 7_665 6_666 ?
O3 Cs1 P1 21.98(3) 6_666 6_666 ?
O4 Cs1 P1 138.60(3) 7_655 6_666 ?
O4 Cs1 P1 138.60(3) 6_656 6_666 ?
O2 Cs1 P1 22.90(3) 4_655 1_655 ?
O2 Cs1 P1 163.07(3) . 1_655 ?
O3 Cs1 P1 21.36(4) 1_655 1_655 ?
O3 Cs1 P1 148.81(4) 4 1_655 ?
O3 Cs1 P1 79.37(4) 7_665 1_655 ?
O3 Cs1 P1 112.31(4) 6_666 1_655 ?
O4 Cs1 P1 68.16(4) 7_655 1_655 ?
O4 Cs1 P1 102.37(4) 6_656 1_655 ?
P1 Cs1 P1 96.038(15) 6_666 1_655 ?
O2 Cs1 Mg1 70.67(4) 4_655 5_655 ?
O2 Cs1 Mg1 117.09(4) . 5_655 ?
O3 Cs1 Mg1 30.00(4) 1_655 5_655 ?
O3 Cs1 Mg1 126.87(4) 4 5_655 ?
O3 Cs1 Mg1 89.82(4) 7_665 5_655 ?
O3 Cs1 Mg1 133.42(4) 6_666 5_655 ?
O4 Cs1 Mg1 29.70(3) 7_655 5_655 ?
O4 Cs1 Mg1 108.36(4) 6_656 5_655 ?
P1 Cs1 Mg1 111.652(14) 6_666 5_655 ?
P1 Cs1 Mg1 48.808(14) 1_655 5_655 ?
O2 Cs1 Mg1 117.09(4) 4_655 8_556 ?
O2 Cs1 Mg1 70.67(4) . 8_556 ?
O3 Cs1 Mg1 126.87(4) 1_655 8_556 ?
O3 Cs1 Mg1 30.00(4) 4 8_556 ?
O3 Cs1 Mg1 133.42(4) 7_665 8_556 ?
O3 Cs1 Mg1 89.82(4) 6_666 8_556 ?
O4 Cs1 Mg1 108.36(4) 7_655 8_556 ?
O4 Cs1 Mg1 29.70(3) 6_656 8_556 ?
P1 Cs1 Mg1 111.652(14) 6_666 8_556 ?
P1 Cs1 Mg1 125.518(16) 1_655 8_556 ?
Mg1 Cs1 Mg1 136.70(3) 5_655 8_556 ?
O5 Mg1 O4 94.23(10) 7_655 3 ?
O5 Mg1 O1 111.09(10) 7_655 . ?
O4 Mg1 O1 103.37(10) 3 . ?
O5 Mg1 O3 136.71(10) 7_655 5 ?
O4 Mg1 O3 86.03(9) 3 5 ?
O1 Mg1 O3 110.91(9) . 5 ?
O5 Mg1 O1 90.09(9) 7_655 5 ?
O4 Mg1 O1 172.94(9) 3 5 ?
O1 Mg1 O1 80.19(9) . 5 ?
O3 Mg1 O1 87.00(8) 5 5 ?
O5 Mg1 P2 91.89(7) 7_655 5 ?
O4 Mg1 P2 148.02(7) 3 5 ?
O1 Mg1 P2 103.58(7) . 5 ?
O3 Mg1 P2 68.42(6) 5 5 ?
O1 Mg1 P2 25.88(5) 5 5 ?
O5 Mg1 Mg1 103.01(8) 7_655 5 ?
O4 Mg1 Mg1 145.29(9) 3 5 ?
O1 Mg1 Mg1 42.32(6) . 5 ?
O3 Mg1 Mg1 100.75(7) 5 5 ?
O1 Mg1 Mg1 37.87(6) 5 5 ?
P2 Mg1 Mg1 62.07(3) 5 5 ?
O5 Mg1 Cs1 86.77(7) 7_655 5_655 ?
O4 Mg1 Cs1 61.56(7) 3 5_655 ?
O1 Mg1 Cs1 158.25(7) . 5_655 ?
O3 Mg1 Cs1 55.52(6) 5 5_655 ?
O1 Mg1 Cs1 113.22(6) 5 5_655 ?
P2 Mg1 Cs1 87.54(2) 5 5_655 ?
Mg1 Mg1 Cs1 148.00(4) 5 5_655 ?
O5 Mg1 Cs1 161.14(8) 7_655 2_554 ?
O4 Mg1 Cs1 68.32(7) 3 2_554 ?
O1 Mg1 Cs1 68.29(6) . 2_554 ?
O3 Mg1 Cs1 52.30(6) 5 2_554 ?
O1 Mg1 Cs1 108.01(6) 5 2_554 ?
P2 Mg1 Cs1 106.70(3) 5 2_554 ?
Mg1 Mg1 Cs1 88.90(3) 5 2_554 ?
Cs1 Mg1 Cs1 90.748(19) 5_655 2_554 ?
O3 P1 O3 117.25(17) . 4 ?
O3 P1 O2 109.87(10) . . ?
O3 P1 O2 107.14(11) 4 . ?
O3 P1 O2 107.14(11) . 4 ?
O3 P1 O2 109.87(10) 4 4 ?
O2 P1 O2 104.91(15) . 4 ?
O3 P1 Cs1 58.62(9) . 6_556 ?
O3 P1 Cs1 58.62(9) 4 6_556 ?
O2 P1 Cs1 127.55(8) . 6_556 ?
O2 P1 Cs1 127.55(8) 4 6_556 ?
O3 P1 Cs1 53.95(8) . 1_455 ?
O3 P1 Cs1 134.27(8) 4 1_455 ?
O2 P1 Cs1 118.04(7) . 1_455 ?
O2 P1 Cs1 53.25(7) 4 1_455 ?
Cs1 P1 Cs1 96.038(15) 6_556 1_455 ?
O5 P2 O4 116.65(13) . . ?
O5 P2 O1 114.28(12) . . ?
O4 P2 O1 111.39(12) . . ?
O5 P2 O2 103.03(11) . . ?
O4 P2 O2 105.45(11) . . ?
O1 P2 O2 104.44(11) . . ?
O5 P2 Mg1 152.61(9) . 5 ?
O4 P2 Mg1 81.33(9) . 5 ?
O1 P2 Mg1 38.50(8) . 5 ?
O2 P2 Mg1 90.60(7) . 5 ?
O5 P2 Cs1 73.03(9) . 6_566 ?
O4 P2 Cs1 60.10(9) . 6_566 ?
O1 P2 Cs1 171.31(8) . 6_566 ?
O2 P2 Cs1 77.51(7) . 6_566 ?
Mg1 P2 Cs1 133.79(3) 5 6_566 ?
P2 O1 Mg1 136.71(13) . . ?
P2 O1 Mg1 115.62(11) . 5 ?
Mg1 O1 Mg1 99.81(9) . 5 ?
P1 O2 P2 122.92(12) . . ?
P1 O2 Cs1 103.85(8) . . ?
P2 O2 Cs1 128.32(9) . . ?
P1 O3 Mg1 139.75(12) . 5 ?
P1 O3 Cs1 104.69(10) . 1_455 ?
Mg1 O3 Cs1 94.48(8) 5 1_455 ?
P1 O3 Cs1 99.39(10) . 6_556 ?
Mg1 O3 Cs1 99.86(8) 5 6_556 ?
Cs1 O3 Cs1 121.85(6) 1_455 6_556 ?
P2 O4 Mg1 145.78(14) . 3_455 ?
P2 O4 Cs1 98.28(10) . 6_566 ?
Mg1 O4 Cs1 88.74(7) 3_455 6_566 ?
P2 O5 Mg1 153.15(15) . 7_665 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 P2 O1 Mg1 42.3(2) . . . . ?
O4 P2 O1 Mg1 177.12(17) . . . . ?
O2 P2 O1 Mg1 -69.5(2) . . . . ?
Mg1 P2 O1 Mg1 -141.7(3) 5 . . . ?
Cs1 P2 O1 Mg1 -171.4(4) 6_566 . . . ?
O5 P2 O1 Mg1 -176.03(12) . . . 5 ?
O4 P2 O1 Mg1 -41.18(16) . . . 5 ?
O2 P2 O1 Mg1 72.17(13) . . . 5 ?
Cs1 P2 O1 Mg1 -29.7(6) 6_566 . . 5 ?
O5 Mg1 O1 P2 59.2(2) 7_655 . . . ?
O4 Mg1 O1 P2 -40.8(2) 3 . . . ?
O3 Mg1 O1 P2 -131.61(18) 5 . . . ?
O1 Mg1 O1 P2 145.5(2) 5 . . . ?
P2 Mg1 O1 P2 156.62(17) 5 . . . ?
Mg1 Mg1 O1 P2 145.5(2) 5 . . . ?
Cs1 Mg1 O1 P2 -84.3(3) 5_655 . . . ?
Cs1 Mg1 O1 P2 -100.56(19) 2_554 . . . ?
O5 Mg1 O1 Mg1 -86.27(11) 7_655 . . 5 ?
O4 Mg1 O1 Mg1 173.77(9) 3 . . 5 ?
O3 Mg1 O1 Mg1 82.94(10) 5 . . 5 ?
O1 Mg1 O1 Mg1 0.0 5 . . 5 ?
P2 Mg1 O1 Mg1 11.16(8) 5 . . 5 ?
Cs1 Mg1 O1 Mg1 130.26(16) 5_655 . . 5 ?
Cs1 Mg1 O1 Mg1 113.99(8) 2_554 . . 5 ?
O3 P1 O2 P2 25.94(18) . . . . ?
O3 P1 O2 P2 154.32(14) 4 . . . ?
O2 P1 O2 P2 -88.93(14) 4 . . . ?
Cs1 P1 O2 P2 91.07(14) 6_556 . . . ?
Cs1 P1 O2 P2 -32.96(17) 1_455 . . . ?
O3 P1 O2 Cs1 -131.03(10) . . . . ?
O3 P1 O2 Cs1 -2.65(11) 4 . . . ?
O2 P1 O2 Cs1 114.10(9) 4 . . . ?
Cs1 P1 O2 Cs1 -65.90(9) 6_556 . . . ?
Cs1 P1 O2 Cs1 170.07(3) 1_455 . . . ?
O5 P2 O2 P1 174.79(15) . . . . ?
O4 P2 O2 P1 51.99(18) . . . . ?
O1 P2 O2 P1 -65.52(17) . . . . ?
Mg1 P2 O2 P1 -29.18(14) 5 . . . ?
Cs1 P2 O2 P1 105.77(14) 6_566 . . . ?
O5 P2 O2 Cs1 -34.16(15) . . . . ?
O4 P2 O2 Cs1 -156.96(12) . . . . ?
O1 P2 O2 Cs1 85.53(13) . . . . ?
Mg1 P2 O2 Cs1 121.87(10) 5 . . . ?
Cs1 P2 O2 Cs1 -103.18(10) 6_566 . . . ?
O2 Cs1 O2 P1 -132.76(9) 4_655 . . . ?
O3 Cs1 O2 P1 113.19(10) 1_655 . . . ?
O3 Cs1 O2 P1 1.64(7) 4 . . . ?
O3 Cs1 O2 P1 -151.17(9) 7_665 . . . ?
O3 Cs1 O2 P1 -113.04(10) 6_666 . . . ?
O4 Cs1 O2 P1 89.37(9) 7_655 . . . ?
O4 Cs1 O2 P1 6.57(9) 6_656 . . . ?
P1 Cs1 O2 P1 -132.76(9) 6_666 . . . ?
P1 Cs1 O2 P1 148.48(10) 1_655 . . . ?
Mg1 Cs1 O2 P1 117.79(8) 5_655 . . . ?
Mg1 Cs1 O2 P1 -15.59(7) 8_556 . . . ?
O2 Cs1 O2 P2 71.98(12) 4_655 . . . ?
O3 Cs1 O2 P2 -42.07(17) 1_655 . . . ?
O3 Cs1 O2 P2 -153.62(16) 4 . . . ?
O3 Cs1 O2 P2 53.58(12) 7_665 . . . ?
O3 Cs1 O2 P2 91.71(12) 6_666 . . . ?
O4 Cs1 O2 P2 -65.89(13) 7_655 . . . ?
O4 Cs1 O2 P2 -148.69(12) 6_656 . . . ?
P1 Cs1 O2 P2 71.98(12) 6_666 . . . ?
P1 Cs1 O2 P2 -6.8(2) 1_655 . . . ?
Mg1 Cs1 O2 P2 -37.47(13) 5_655 . . . ?
Mg1 Cs1 O2 P2 -170.85(13) 8_556 . . . ?
O3 P1 O3 Mg1 -117.6(2) 4 . . 5 ?
O2 P1 O3 Mg1 4.9(2) . . . 5 ?
O2 P1 O3 Mg1 118.4(2) 4 . . 5 ?
Cs1 P1 O3 Mg1 -117.6(2) 6_556 . . 5 ?
Cs1 P1 O3 Mg1 115.8(2) 1_455 . . 5 ?
O3 P1 O3 Cs1 126.60(9) 4 . . 1_455 ?
O2 P1 O3 Cs1 -110.81(10) . . . 1_455 ?
O2 P1 O3 Cs1 2.63(11) 4 . . 1_455 ?
Cs1 P1 O3 Cs1 126.60(9) 6_556 . . 1_455 ?
O3 P1 O3 Cs1 0.0 4 . . 6_556 ?
O2 P1 O3 Cs1 122.59(9) . . . 6_556 ?
O2 P1 O3 Cs1 -123.98(9) 4 . . 6_556 ?
Cs1 P1 O3 Cs1 -126.60(9) 1_455 . . 6_556 ?
O5 P2 O4 Mg1 51.8(3) . . . 3_455 ?
O1 P2 O4 Mg1 -81.9(3) . . . 3_455 ?
O2 P2 O4 Mg1 165.4(2) . . . 3_455 ?
Mg1 P2 O4 Mg1 -106.4(2) 5 . . 3_455 ?
Cs1 P2 O4 Mg1 100.0(3) 6_566 . . 3_455 ?
O5 P2 O4 Cs1 -48.30(13) . . . 6_566 ?
O1 P2 O4 Cs1 178.02(9) . . . 6_566 ?
O2 P2 O4 Cs1 65.31(10) . . . 6_566 ?
Mg1 P2 O4 Cs1 153.53(6) 5 . . 6_566 ?
O4 P2 O5 Mg1 -99.9(3) . . . 7_665 ?
O1 P2 O5 Mg1 32.5(4) . . . 7_665 ?
O2 P2 O5 Mg1 145.1(3) . . . 7_665 ?
Mg1 P2 O5 Mg1 27.1(5) 5 . . 7_665 ?
Cs1 P2 O5 Mg1 -142.5(3) 6_566 . . 7_665 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.66
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.647
_refine_diff_density_min         -1.621
_refine_diff_density_rms         0.147
