# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 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
#  of the CCDC or of third parties, and may not be copied or further
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data_a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'K Mn7 Na3 O24 P6'
_chemical_formula_weight         1062.47

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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           ' monoclinic'
_symmetry_space_group_name_H-M   'C 2/c'


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

_cell_length_a                   13.165(8)
_cell_length_b                   10.907(6)
_cell_length_c                   15.960(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.243(9)
_cell_angle_gamma                90.00
_cell_volume                     2106(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1112
_cell_measurement_theta_min      2.5131
_cell_measurement_theta_max      27.4372

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.15000
_exptl_crystal_size_mid          0.01000
_exptl_crystal_size_min          0.00800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2036
_exptl_absorpt_coefficient_mu    4.897
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5973
_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  Molybdenum
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2534
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9025
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_sigmaI/netI    0.1350
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         27.49
_reflns_number_total             2396
_reflns_number_gt                1463
_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)+(0.0137P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00017(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2396
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1181
_refine_ls_wR_factor_gt          0.0961
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_restrained_S_all      0.932
_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
K K -0.5000 0.2622(3) -0.2500 0.0801(14) Uani 1 2 d S . .
Na1 Na -0.2500 0.2500 -0.5000 0.0464(18) Uani 1 2 d S . .
Na2 Na -0.0187(3) 0.2395(3) -0.0173(3) 0.0393(10) Uani 1 1 d . . .
Mn1 Mn 0.0000 0.12124(13) -0.2500 0.0119(4) Uani 1 2 d S . .
Mn2 Mn 0.0000 0.41756(14) -0.2500 0.0164(4) Uani 1 2 d S . .
Mn3 Mn -0.31757(8) 0.03940(10) -0.37463(7) 0.0125(3) Uani 1 1 d . . .
Mn4 Mn 0.18923(8) -0.00061(10) -0.35987(7) 0.0134(3) Uani 1 1 d . . .
Mn5 Mn -0.2500 -0.2500 -0.5000 0.0613(10) Uani 1 2 d S . .
P1 P -0.08776(14) -0.00025(17) -0.42056(12) 0.0112(4) Uani 1 1 d . . .
P2 P -0.40653(14) -0.00081(17) -0.57142(12) 0.0117(4) Uani 1 1 d . . .
P3 P -0.21134(15) 0.27071(16) -0.22983(13) 0.0134(4) Uani 1 1 d . . .
O1 O -0.1546(3) 0.0597(4) -0.3703(3) 0.0148(11) Uani 1 1 d . . .
O2 O 0.0339(3) 0.0128(4) -0.3509(3) 0.0150(12) Uani 1 1 d . . .
O3 O -0.0924(3) 0.2678(4) -0.2260(3) 0.0159(12) Uani 1 1 d . . .
O4 O -0.3459(4) 0.0212(4) -0.6354(3) 0.0187(12) Uani 1 1 d . . .
O5 O -0.2112(4) 0.2008(4) -0.1465(4) 0.0211(13) Uani 1 1 d . . .
O6 O -0.1081(4) 0.0717(4) -0.5065(3) 0.0199(12) Uani 1 1 d . . .
O7 O -0.2457(3) 0.4063(4) -0.2274(3) 0.0134(11) Uani 1 1 d . . .
O8 O -0.3960(4) 0.1114(4) -0.5121(3) 0.0202(13) Uani 1 1 d . . .
O9 O -0.3604(4) -0.1091(4) -0.5068(3) 0.0191(12) Uani 1 1 d . . .
O10 O -0.1131(4) -0.1359(4) -0.4406(4) 0.0212(13) Uani 1 1 d . . .
O11 O -0.2949(4) 0.2163(5) -0.3183(4) 0.0291(15) Uani 1 1 d . . .
O12 O -0.4732(3) 0.0238(4) -0.3605(3) 0.0202(13) 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
Mn1 O3 2.133(5) . ?
Mn1 O3 2.133(5) 2_554 ?
Mn1 O2 2.181(5) 2_554 ?
Mn1 O2 2.181(5) . ?
Mn1 O1 2.280(4) . ?
Mn1 O1 2.280(4) 2_554 ?
Mn1 P1 2.832(2) . ?
Mn1 P1 2.832(2) 2_554 ?
Mn1 Mn2 3.232(3) . ?
Mn2 O3 2.159(5) . ?
Mn2 O3 2.159(5) 2_554 ?
Mn2 O4 2.232(4) 8_556 ?
Mn2 O4 2.232(4) 7_454 ?
Mn2 O12 2.252(5) 4_454 ?
Mn2 O12 2.252(5) 3 ?
Mn2 P2 2.774(3) 8_556 ?
Mn2 P2 2.774(3) 7_454 ?
Mn3 O7 2.094(5) 4_444 ?
Mn3 O11 2.099(5) . ?
Mn3 O1 2.130(5) . ?
Mn3 O12 2.154(5) . ?
Mn3 O8 2.170(5) . ?
Mn3 O9 2.540(5) . ?
Mn3 P2 2.920(3) . ?
Mn3 Mn4 3.473(3) 2_554 ?
Mn4 O4 2.105(5) 5_554 ?
Mn4 O2 2.111(5) . ?
Mn4 O6 2.119(5) 5_554 ?
Mn4 O7 2.192(5) 3_545 ?
Mn4 O5 2.213(5) 2_554 ?
Mn4 Mn3 3.473(3) 2_554 ?
Mn5 O10 2.085(4) 7_444 ?
Mn5 O10 2.085(4) . ?
Mn5 O9 2.088(5) 7_444 ?
Mn5 O9 2.088(5) . ?
Mn5 O5 2.639(6) 4_444 ?
Mn5 O5 2.639(6) 6 ?
P1 O6 1.510(5) . ?
P1 O10 1.522(5) . ?
P1 O1 1.550(5) . ?
P1 O2 1.554(4) . ?
P2 O8 1.520(5) . ?
P2 O9 1.528(5) . ?
P2 O4 1.543(5) . ?
P2 O12 1.547(5) 5_454 ?
P2 Mn2 2.774(3) 7_454 ?
P3 O11 1.527(5) . ?
P3 O5 1.532(6) . ?
P3 O3 1.543(5) . ?
P3 O7 1.551(5) . ?
O4 Mn4 2.105(5) 5_554 ?
O4 Mn2 2.232(4) 7_454 ?
O5 Mn4 2.213(5) 2_554 ?
O5 Mn5 2.639(6) 4_454 ?
O6 Mn4 2.119(5) 5_554 ?
O7 Mn3 2.094(5) 4_454 ?
O7 Mn4 2.192(5) 3_455 ?
O12 P2 1.547(5) 5_454 ?
O12 Mn2 2.252(5) 3_445 ?

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
O3 Mn1 O3 82.9(3) . 2_554 ?
O3 Mn1 O2 88.66(19) . 2_554 ?
O3 Mn1 O2 146.74(18) 2_554 2_554 ?
O3 Mn1 O2 146.74(18) . . ?
O3 Mn1 O2 88.66(19) 2_554 . ?
O2 Mn1 O2 114.3(3) 2_554 . ?
O3 Mn1 O1 89.38(17) . . ?
O3 Mn1 O1 116.91(18) 2_554 . ?
O2 Mn1 O1 95.01(17) 2_554 . ?
O2 Mn1 O1 66.00(16) . . ?
O3 Mn1 O1 116.91(18) . 2_554 ?
O3 Mn1 O1 89.38(17) 2_554 2_554 ?
O2 Mn1 O1 66.00(16) 2_554 2_554 ?
O2 Mn1 O1 95.01(17) . 2_554 ?
O1 Mn1 O1 145.7(2) . 2_554 ?
O3 Mn1 P1 118.57(13) . . ?
O3 Mn1 P1 102.90(15) 2_554 . ?
O2 Mn1 P1 109.35(14) 2_554 . ?
O2 Mn1 P1 32.99(11) . . ?
O1 Mn1 P1 33.13(12) . . ?
O1 Mn1 P1 124.17(14) 2_554 . ?
O3 Mn1 P1 102.90(15) . 2_554 ?
O3 Mn1 P1 118.57(13) 2_554 2_554 ?
O2 Mn1 P1 32.99(11) 2_554 2_554 ?
O2 Mn1 P1 109.35(14) . 2_554 ?
O1 Mn1 P1 124.17(14) . 2_554 ?
O1 Mn1 P1 33.13(12) 2_554 2_554 ?
P1 Mn1 P1 124.19(10) . 2_554 ?
O3 Mn1 Mn2 41.45(13) . . ?
O3 Mn1 Mn2 41.45(13) 2_554 . ?
O2 Mn1 Mn2 122.83(13) 2_554 . ?
O2 Mn1 Mn2 122.83(13) . . ?
O1 Mn1 Mn2 107.14(12) . . ?
O1 Mn1 Mn2 107.14(12) 2_554 . ?
P1 Mn1 Mn2 117.90(5) . . ?
P1 Mn1 Mn2 117.90(5) 2_554 . ?
O3 Mn2 O3 81.7(2) . 2_554 ?
O3 Mn2 O4 118.34(19) . 8_556 ?
O3 Mn2 O4 88.75(17) 2_554 8_556 ?
O3 Mn2 O4 88.75(17) . 7_454 ?
O3 Mn2 O4 118.34(19) 2_554 7_454 ?
O4 Mn2 O4 145.2(3) 8_556 7_454 ?
O3 Mn2 O12 88.65(19) . 4_454 ?
O3 Mn2 O12 143.30(18) 2_554 4_454 ?
O4 Mn2 O12 64.97(17) 8_556 4_454 ?
O4 Mn2 O12 96.61(18) 7_454 4_454 ?
O3 Mn2 O12 143.30(18) . 3 ?
O3 Mn2 O12 88.65(19) 2_554 3 ?
O4 Mn2 O12 96.61(18) 8_556 3 ?
O4 Mn2 O12 64.97(17) 7_454 3 ?
O12 Mn2 O12 118.1(3) 4_454 3 ?
O3 Mn2 P2 96.76(14) . 8_556 ?
O3 Mn2 P2 112.18(13) 2_554 8_556 ?
O4 Mn2 P2 33.76(13) 8_556 8_556 ?
O4 Mn2 P2 129.45(14) 7_454 8_556 ?
O12 Mn2 P2 33.87(11) 4_454 8_556 ?
O12 Mn2 P2 119.57(14) 3 8_556 ?
O3 Mn2 P2 112.18(13) . 7_454 ?
O3 Mn2 P2 96.76(14) 2_554 7_454 ?
O4 Mn2 P2 129.45(14) 8_556 7_454 ?
O4 Mn2 P2 33.76(13) 7_454 7_454 ?
O12 Mn2 P2 119.57(14) 4_454 7_454 ?
O12 Mn2 P2 33.87(12) 3 7_454 ?
P2 Mn2 P2 141.78(10) 8_556 7_454 ?
O3 Mn2 Mn1 40.86(12) . . ?
O3 Mn2 Mn1 40.86(12) 2_554 . ?
O4 Mn2 Mn1 107.42(13) 8_556 . ?
O4 Mn2 Mn1 107.42(13) 7_454 . ?
O12 Mn2 Mn1 120.96(14) 4_454 . ?
O12 Mn2 Mn1 120.96(14) 3 . ?
P2 Mn2 Mn1 109.11(5) 8_556 . ?
P2 Mn2 Mn1 109.11(5) 7_454 . ?
O7 Mn3 O11 111.0(2) 4_444 . ?
O7 Mn3 O1 87.72(18) 4_444 . ?
O11 Mn3 O1 85.37(18) . . ?
O7 Mn3 O12 88.09(18) 4_444 . ?
O11 Mn3 O12 90.50(19) . . ?
O1 Mn3 O12 172.64(19) . . ?
O7 Mn3 O8 157.22(19) 4_444 . ?
O11 Mn3 O8 91.7(2) . . ?
O1 Mn3 O8 93.84(19) . . ?
O12 Mn3 O8 92.37(18) . . ?
O7 Mn3 O9 95.36(18) 4_444 . ?
O11 Mn3 O9 152.7(2) . . ?
O1 Mn3 O9 89.08(17) . . ?
O12 Mn3 O9 97.34(18) . . ?
O8 Mn3 O9 61.98(17) . . ?
O7 Mn3 P2 126.87(14) 4_444 . ?
O11 Mn3 P2 121.82(17) . . ?
O1 Mn3 P2 91.25(14) . . ?
O12 Mn3 P2 96.10(14) . . ?
O8 Mn3 P2 30.46(13) . . ?
O9 Mn3 P2 31.52(11) . . ?
O7 Mn3 Mn4 36.84(13) 4_444 2_554 ?
O11 Mn3 Mn4 74.20(16) . 2_554 ?
O1 Mn3 Mn4 85.56(14) . 2_554 ?
O12 Mn3 Mn4 87.46(14) . 2_554 ?
O8 Mn3 Mn4 165.94(13) . 2_554 ?
O9 Mn3 Mn4 131.99(12) . 2_554 ?
P2 Mn3 Mn4 163.41(6) . 2_554 ?
O4 Mn4 O2 177.28(19) 5_554 . ?
O4 Mn4 O6 92.09(19) 5_554 5_554 ?
O2 Mn4 O6 88.66(19) . 5_554 ?
O4 Mn4 O7 88.26(18) 5_554 3_545 ?
O2 Mn4 O7 89.26(18) . 3_545 ?
O6 Mn4 O7 130.6(2) 5_554 3_545 ?
O4 Mn4 O5 89.75(18) 5_554 2_554 ?
O2 Mn4 O5 92.32(18) . 2_554 ?
O6 Mn4 O5 114.50(19) 5_554 2_554 ?
O7 Mn4 O5 114.90(19) 3_545 2_554 ?
O4 Mn4 Mn3 89.15(14) 5_554 2_554 ?
O2 Mn4 Mn3 89.46(14) . 2_554 ?
O6 Mn4 Mn3 165.45(14) 5_554 2_554 ?
O7 Mn4 Mn3 34.93(12) 3_545 2_554 ?
O5 Mn4 Mn3 80.00(14) 2_554 2_554 ?
O10 Mn5 O10 180.0(2) 7_444 . ?
O10 Mn5 O9 92.48(19) 7_444 7_444 ?
O10 Mn5 O9 87.52(19) . 7_444 ?
O10 Mn5 O9 87.52(19) 7_444 . ?
O10 Mn5 O9 92.48(19) . . ?
O9 Mn5 O9 180.000(1) 7_444 . ?
O10 Mn5 O5 81.17(18) 7_444 4_444 ?
O10 Mn5 O5 98.83(18) . 4_444 ?
O9 Mn5 O5 100.28(18) 7_444 4_444 ?
O9 Mn5 O5 79.72(18) . 4_444 ?
O10 Mn5 O5 98.83(18) 7_444 6 ?
O10 Mn5 O5 81.17(18) . 6 ?
O9 Mn5 O5 79.72(18) 7_444 6 ?
O9 Mn5 O5 100.28(18) . 6 ?
O5 Mn5 O5 180.000(1) 4_444 6 ?
O6 P1 O10 111.6(3) . . ?
O6 P1 O1 108.5(3) . . ?
O10 P1 O1 113.3(3) . . ?
O6 P1 O2 111.4(3) . . ?
O10 P1 O2 108.5(3) . . ?
O1 P1 O2 103.1(3) . . ?
O6 P1 Mn1 119.3(2) . . ?
O10 P1 Mn1 129.0(2) . . ?
O1 P1 Mn1 53.47(17) . . ?
O2 P1 Mn1 49.85(19) . . ?
O8 P2 O9 106.7(3) . . ?
O8 P2 O4 110.1(3) . . ?
O9 P2 O4 113.3(3) . . ?
O8 P2 O12 112.6(3) . 5_454 ?
O9 P2 O12 111.9(3) . 5_454 ?
O4 P2 O12 102.4(3) . 5_454 ?
O8 P2 Mn2 105.7(2) . 7_454 ?
O9 P2 Mn2 147.6(2) . 7_454 ?
O4 P2 Mn2 53.47(18) . 7_454 ?
O12 P2 Mn2 54.2(2) 5_454 7_454 ?
O8 P2 Mn3 46.36(19) . . ?
O9 P2 Mn3 60.4(2) . . ?
O4 P2 Mn3 126.6(2) . . ?
O12 P2 Mn3 130.1(2) 5_454 . ?
Mn2 P2 Mn3 152.02(8) 7_454 . ?
O11 P3 O5 111.3(3) . . ?
O11 P3 O3 112.2(3) . . ?
O5 P3 O3 107.6(3) . . ?
O11 P3 O7 106.4(3) . . ?
O5 P3 O7 110.7(3) . . ?
O3 P3 O7 108.6(3) . . ?
P1 O1 Mn3 135.2(3) . . ?
P1 O1 Mn1 93.4(2) . . ?
Mn3 O1 Mn1 127.7(2) . . ?
P1 O2 Mn4 134.2(3) . . ?
P1 O2 Mn1 97.2(2) . . ?
Mn4 O2 Mn1 125.0(2) . . ?
P3 O3 Mn1 130.5(3) . . ?
P3 O3 Mn2 127.7(3) . . ?
Mn1 O3 Mn2 97.7(2) . . ?
P2 O4 Mn4 141.0(3) . 5_554 ?
P2 O4 Mn2 92.8(2) . 7_454 ?
Mn4 O4 Mn2 126.1(2) 5_554 7_454 ?
P3 O5 Mn4 119.3(3) . 2_554 ?
P3 O5 Mn5 137.2(3) . 4_454 ?
Mn4 O5 Mn5 103.20(19) 2_554 4_454 ?
P1 O6 Mn4 124.2(3) . 5_554 ?
P3 O7 Mn3 130.6(3) . 4_454 ?
P3 O7 Mn4 115.1(3) . 3_455 ?
Mn3 O7 Mn4 108.2(2) 4_454 3_455 ?
P2 O8 Mn3 103.2(2) . . ?
P2 O9 Mn5 133.4(3) . . ?
P2 O9 Mn3 88.1(2) . . ?
Mn5 O9 Mn3 120.3(2) . . ?
P1 O10 Mn5 138.9(3) . . ?
P3 O11 Mn3 133.0(3) . . ?
P2 O12 Mn3 133.8(3) 5_454 . ?
P2 O12 Mn2 91.9(2) 5_454 3_445 ?
Mn3 O12 Mn2 124.9(2) . 3_445 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.972
_refine_diff_density_min         -2.046
_refine_diff_density_rms         0.279
_database_code_depnum_ccdc_archive 'CCDC 974986'
