 
data_shelx
 
_audit_creation_method            'SHELXL-2016/6'
_shelx_SHELXL_version_number      '2016/6'
_chemical_name_systematic         'Dimanganese phosphate hydroxide'
_chemical_name_common             'Dimanganese phosphate hydroxide'
_chemical_melting_point           ?
_chemical_formula_moiety          'H4 Mn8 O20 P4'
_chemical_formula_sum
 'H4 Mn8 O20 P4' 
_chemical_formula_weight          887.43

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.1023   0.0942
 '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'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/c'
_space_group_name_Hall            '-P 2ybc'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    10.0142(8)
_cell_length_b                    13.3230(10)
_cell_length_c                    12.4110(10)
_cell_angle_alpha                 90
_cell_angle_beta                  108.160(10)
_cell_angle_gamma                 90
_cell_volume                      1573.4(2)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     3261
_cell_measurement_theta_min       2.630
_cell_measurement_theta_max       26.498
 
_exptl_crystal_description        needle
_exptl_crystal_colour             colourless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_density_diffrn     3.746          
_exptl_crystal_F_000              1696
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.080
_exptl_crystal_size_mid           0.010
_exptl_crystal_size_min           0.010
_exptl_absorpt_coefficient_mu     6.725
_shelx_estimated_absorpt_T_min    0.615
_shelx_estimated_absorpt_T_max    0.936
_exptl_absorpt_correction_type    gaussian
_exptl_absorpt_correction_T_min   0.815
_exptl_absorpt_correction_T_max   0.966
_exptl_absorpt_process_details    
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type   'Xcalibur, Sapphire3'
_diffrn_measurement_method        ω
_diffrn_detector_area_resol_mean  16.0630
_diffrn_reflns_number             23812
_diffrn_reflns_av_unetI/netI      0.0232
_diffrn_reflns_av_R_equivalents   0.0426
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -15
_diffrn_reflns_limit_l_max        15
_diffrn_reflns_theta_min          2.630
_diffrn_reflns_theta_max          26.498
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.999
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.999
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.999
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              3261
_reflns_number_gt                 2701
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction         
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution   'SHELXT (Sheldrick, 2015)'  
_computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics     'DIMOND (Brandenburg, 2006)'
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0200P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    difmap
_refine_ls_hydrogen_treatment     refall
_refine_ls_extinction_method      'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef        0.00035(5)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          3261
_refine_ls_number_parameters      306
_refine_ls_number_restraints      4
_refine_ls_R_factor_all           0.0510
_refine_ls_R_factor_gt            0.0375
_refine_ls_wR_factor_ref          0.0667
_refine_ls_wR_factor_gt           0.0630
_refine_ls_goodness_of_fit_ref    1.295
_refine_ls_restrained_S_all       1.294
_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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Mn1 Mn 0.53593(6) 0.17404(5) 0.89405(5) 0.00927(15) Uani 1 1 d . . . . .
Mn2 Mn 0.45274(6) 0.32274(5) 1.07644(5) 0.00871(15) Uani 1 1 d . . . . .
Mn3 Mn -0.05631(6) 0.07540(5) 0.58293(5) 0.00852(15) Uani 1 1 d . . . . .
Mn4 Mn 0.03498(6) 0.07151(5) 0.90274(5) 0.00874(15) Uani 1 1 d . . . . .
Mn5 Mn -0.20481(6) 0.25149(5) 0.80459(5) 0.01021(15) Uani 1 1 d . . . . .
Mn6 Mn 0.19087(6) 0.26892(5) 0.68192(5) 0.00929(15) Uani 1 1 d . . . . .
Mn7 Mn -0.31283(6) -0.02130(5) 0.68738(5) 0.00811(15) Uani 1 1 d . . . . .
Mn8 Mn 0.29041(6) -0.00337(5) 0.80284(5) 0.01058(15) Uani 1 1 d . . . . .
P1 P 0.62138(10) 0.42769(8) 0.92499(8) 0.0062(2) Uani 1 1 d . . . . .
P2 P -0.12167(10) 0.17766(8) 1.07798(8) 0.0062(2) Uani 1 1 d . . . . .
P3 P 0.11789(10) 0.32649(8) 0.92500(8) 0.0060(2) Uani 1 1 d . . . . .
P4 P 0.38508(10) 0.07765(8) 1.07615(8) 0.0061(2) Uani 1 1 d . . . . .
O1 O -0.0248(3) 0.0923(2) 1.0608(2) 0.0096(6) Uani 1 1 d . . . . .
O2 O 0.0218(3) 0.2353(2) 0.8835(2) 0.0101(6) Uani 1 1 d . . . . .
O3 O 0.2614(3) 0.0469(2) 0.9731(2) 0.0114(6) Uani 1 1 d . . . . .
O4 O 0.4700(3) 0.1626(2) 1.0434(2) 0.0103(6) Uani 1 1 d . . . . .
O5 O 0.3113(3) 0.1628(2) 0.7944(2) 0.0119(6) Uani 1 1 d D . . . .
O6 O 0.5173(3) 0.0121(2) 0.8778(2) 0.0101(6) Uani 1 1 d . . . . .
O7 O 0.5191(3) 0.3420(2) 0.9302(2) 0.0104(6) Uani 1 1 d . . . . .
O8 O -0.1877(3) 0.0826(2) 0.8017(2) 0.0119(6) Uani 1 1 d D . . . .
O9 O 0.0676(3) 0.0327(2) 0.7447(2) 0.0114(6) Uani 1 1 d D . . . .
O10 O 0.3313(2) 0.3844(2) 0.6736(2) 0.0099(6) Uani 1 1 d . . . . .
O11 O -0.2980(3) 0.4040(2) 0.8413(2) 0.0104(6) Uani 1 1 d . . . . .
O12 O 0.5724(3) 0.2190(2) 0.7401(2) 0.0100(6) Uani 1 1 d D . . . .
O13 O -0.1896(3) 0.3497(2) 0.6698(2) 0.0089(6) Uani 1 1 d . . . . .
O14 O 0.4704(3) 0.4778(2) 1.1152(2) 0.0096(6) Uani 1 1 d . . . . .
O15 O -0.2743(3) 0.0545(2) 0.5442(2) 0.0112(6) Uani 1 1 d . . . . .
O16 O 0.7628(2) 0.2028(2) 0.9670(2) 0.0090(6) Uani 1 1 d . . . . .
O17 O 0.0329(3) 0.0864(2) 0.4509(2) 0.0103(6) Uani 1 1 d . . . . .
O18 O -0.0255(3) 0.2298(2) 0.6195(2) 0.0090(6) Uani 1 1 d . . . . .
O19 O 0.2356(2) 0.2980(2) 1.0344(2) 0.0109(6) Uani 1 1 d . . . . .
O20 O 0.1807(3) 0.3591(2) 0.8314(2) 0.0101(6) Uani 1 1 d . . . . .
H1 H 0.052(5) -0.0260(7) 0.734(4) 0.034(15) Uiso 1 1 d D . . . .
H2 H 0.285(3) 0.174(3) 0.8479(16) 0.020(13) Uiso 1 1 d D . . . .
H3 H 0.560(5) 0.2782(6) 0.731(4) 0.033(15) Uiso 1 1 d D . . . .
H4 H -0.212(3) 0.077(3) 0.8568(16) 0.025(14) Uiso 1 1 d 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 O12 2.139(3) . ?
Mn1 O4 2.158(3) . ?
Mn1 O6 2.170(3) . ?
Mn1 O16 2.202(2) . ?
Mn1 O5 2.209(3) . ?
Mn1 O7 2.299(3) . ?
Mn2 O12 2.087(3) 4_566 ?
Mn2 O19 2.099(2) . ?
Mn2 O14 2.116(3) . ?
Mn2 O7 2.134(3) . ?
Mn2 O4 2.190(3) . ?
Mn3 O9 2.084(3) . ?
Mn3 O17 2.101(3) . ?
Mn3 O15 2.102(3) . ?
Mn3 O18 2.109(3) . ?
Mn3 O17 2.223(3) 3_556 ?
Mn4 O9 2.150(3) . ?
Mn4 O3 2.185(3) . ?
Mn4 O2 2.195(3) . ?
Mn4 O8 2.196(3) . ?
Mn4 O1 2.237(3) 3_557 ?
Mn4 O1 2.239(3) . ?
Mn5 O12 2.166(3) 1_455 ?
Mn5 O13 2.166(3) . ?
Mn5 O2 2.184(3) . ?
Mn5 O16 2.234(3) 1_455 ?
Mn5 O8 2.258(3) . ?
Mn5 O11 2.340(3) . ?
Mn6 O5 2.086(3) . ?
Mn6 O10 2.109(3) . ?
Mn6 O18 2.126(3) . ?
Mn6 O19 2.204(3) 4_565 ?
Mn6 O20 2.239(3) . ?
Mn7 O8 2.095(3) . ?
Mn7 O20 2.130(3) 2_546 ?
Mn7 O14 2.154(3) 4_465 ?
Mn7 O15 2.181(3) . ?
Mn7 O10 2.188(3) 2_546 ?
Mn8 O9 2.174(3) . ?
Mn8 O6 2.180(3) . ?
Mn8 O11 2.194(3) 2_546 ?
Mn8 O5 2.229(3) . ?
Mn8 O13 2.275(3) 2_546 ?
Mn8 O3 2.320(3) . ?
P1 O11 1.534(3) 1_655 ?
P1 O15 1.540(3) 4_666 ?
P1 O14 1.547(3) 3_667 ?
P1 O7 1.548(3) . ?
P2 O16 1.535(3) 1_455 ?
P2 O13 1.542(3) 4_566 ?
P2 O18 1.550(3) 4_566 ?
P2 O1 1.553(3) . ?
P3 O17 1.531(3) 4_566 ?
P3 O2 1.536(3) . ?
P3 O19 1.542(3) . ?
P3 O20 1.546(3) . ?
P4 O3 1.533(3) . ?
P4 O6 1.538(3) 3_657 ?
P4 O4 1.545(3) . ?
P4 O10 1.554(3) 4_566 ?
O5 H2 0.8000(11) . ?
O8 H4 0.8000(11) . ?
O9 H1 0.8000(11) . ?
O12 H3 0.7999(11) . ?
 
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
O12 Mn1 O4 165.89(11) . . ?
O12 Mn1 O6 103.25(11) . . ?
O4 Mn1 O6 88.23(10) . . ?
O12 Mn1 O16 82.91(10) . . ?
O4 Mn1 O16 102.24(10) . . ?
O6 Mn1 O16 105.04(10) . . ?
O12 Mn1 O5 86.93(10) . . ?
O4 Mn1 O5 86.89(10) . . ?
O6 Mn1 O5 80.64(10) . . ?
O16 Mn1 O5 169.26(10) . . ?
O12 Mn1 O7 86.85(10) . . ?
O4 Mn1 O7 80.83(10) . . ?
O6 Mn1 O7 167.63(10) . . ?
O16 Mn1 O7 83.05(10) . . ?
O5 Mn1 O7 92.96(10) . . ?
O12 Mn2 O19 115.88(11) 4_566 . ?
O12 Mn2 O14 93.28(11) 4_566 . ?
O19 Mn2 O14 102.49(11) . . ?
O12 Mn2 O7 128.56(10) 4_566 . ?
O19 Mn2 O7 112.39(10) . . ?
O14 Mn2 O7 92.84(10) . . ?
O12 Mn2 O4 82.40(10) 4_566 . ?
O19 Mn2 O4 86.38(10) . . ?
O14 Mn2 O4 171.12(10) . . ?
O7 Mn2 O4 83.93(10) . . ?
O9 Mn3 O17 119.99(10) . . ?
O9 Mn3 O15 116.66(11) . . ?
O17 Mn3 O15 119.63(11) . . ?
O9 Mn3 O18 93.19(11) . . ?
O17 Mn3 O18 91.76(10) . . ?
O15 Mn3 O18 104.47(11) . . ?
O9 Mn3 O17 81.44(11) . 3_556 ?
O17 Mn3 O17 79.91(11) . 3_556 ?
O15 Mn3 O17 89.53(10) . 3_556 ?
O18 Mn3 O17 165.94(10) . 3_556 ?
O9 Mn4 O3 83.95(10) . . ?
O9 Mn4 O2 99.25(11) . . ?
O3 Mn4 O2 102.27(10) . . ?
O9 Mn4 O8 84.90(10) . . ?
O3 Mn4 O8 168.64(10) . . ?
O2 Mn4 O8 81.68(10) . . ?
O9 Mn4 O1 88.83(10) . 3_557 ?
O3 Mn4 O1 83.10(10) . 3_557 ?
O2 Mn4 O1 170.67(10) . 3_557 ?
O8 Mn4 O1 94.51(10) . 3_557 ?
O9 Mn4 O1 170.81(10) . . ?
O3 Mn4 O1 101.29(10) . . ?
O2 Mn4 O1 87.09(10) . . ?
O8 Mn4 O1 89.48(10) . . ?
O1 Mn4 O1 84.35(10) 3_557 . ?
O12 Mn5 O13 98.50(10) 1_455 . ?
O12 Mn5 O2 162.26(11) 1_455 . ?
O13 Mn5 O2 95.31(10) . . ?
O12 Mn5 O16 81.55(10) 1_455 1_455 ?
O13 Mn5 O16 159.45(11) . 1_455 ?
O2 Mn5 O16 89.40(10) . 1_455 ?
O12 Mn5 O8 82.51(10) 1_455 . ?
O13 Mn5 O8 124.47(10) . . ?
O2 Mn5 O8 80.51(10) . . ?
O16 Mn5 O8 76.02(10) 1_455 . ?
O12 Mn5 O11 79.53(10) 1_455 . ?
O13 Mn5 O11 75.75(10) . . ?
O2 Mn5 O11 114.85(10) . . ?
O16 Mn5 O11 84.11(10) 1_455 . ?
O8 Mn5 O11 154.92(9) . . ?
O5 Mn6 O10 105.79(11) . . ?
O5 Mn6 O18 112.87(11) . . ?
O10 Mn6 O18 141.30(11) . . ?
O5 Mn6 O19 93.26(10) . 4_565 ?
O10 Mn6 O19 86.77(10) . 4_565 ?
O18 Mn6 O19 92.65(10) . 4_565 ?
O5 Mn6 O20 88.59(11) . . ?
O10 Mn6 O20 81.49(10) . . ?
O18 Mn6 O20 97.40(9) . . ?
O19 Mn6 O20 168.17(10) 4_565 . ?
O8 Mn7 O20 107.90(10) . 2_546 ?
O8 Mn7 O14 114.63(11) . 4_465 ?
O20 Mn7 O14 137.36(11) 2_546 4_465 ?
O8 Mn7 O15 91.45(11) . . ?
O20 Mn7 O15 89.06(10) 2_546 . ?
O14 Mn7 O15 87.00(10) 4_465 . ?
O8 Mn7 O10 91.43(11) . 2_546 ?
O20 Mn7 O10 82.23(10) 2_546 2_546 ?
O14 Mn7 O10 99.25(10) 4_465 2_546 ?
O15 Mn7 O10 171.29(10) . 2_546 ?
O9 Mn8 O6 161.10(11) . . ?
O9 Mn8 O11 98.40(10) . 2_546 ?
O6 Mn8 O11 96.03(10) . 2_546 ?
O9 Mn8 O5 82.32(10) . . ?
O6 Mn8 O5 79.97(10) . . ?
O11 Mn8 O5 119.50(10) 2_546 . ?
O9 Mn8 O13 77.44(10) . 2_546 ?
O6 Mn8 O13 118.00(10) . 2_546 ?
O11 Mn8 O13 76.56(10) 2_546 2_546 ?
O5 Mn8 O13 156.01(9) . 2_546 ?
O9 Mn8 O3 80.31(9) . . ?
O6 Mn8 O3 89.65(10) . . ?
O11 Mn8 O3 162.02(10) 2_546 . ?
O5 Mn8 O3 78.27(10) . . ?
O13 Mn8 O3 85.70(10) 2_546 . ?
O11 P1 O15 109.81(14) 1_655 4_666 ?
O11 P1 O14 109.54(15) 1_655 3_667 ?
O15 P1 O14 109.95(16) 4_666 3_667 ?
O11 P1 O7 111.80(15) 1_655 . ?
O15 P1 O7 109.43(15) 4_666 . ?
O14 P1 O7 106.24(14) 3_667 . ?
O16 P2 O13 109.44(14) 1_455 4_566 ?
O16 P2 O18 109.94(16) 1_455 4_566 ?
O13 P2 O18 108.27(15) 4_566 4_566 ?
O16 P2 O1 111.41(15) 1_455 . ?
O13 P2 O1 111.52(15) 4_566 . ?
O18 P2 O1 106.17(14) 4_566 . ?
O17 P3 O2 109.81(15) 4_566 . ?
O17 P3 O19 108.87(15) 4_566 . ?
O2 P3 O19 109.13(16) . . ?
O17 P3 O20 109.16(15) 4_566 . ?
O2 P3 O20 109.22(15) . . ?
O19 P3 O20 110.63(14) . . ?
O3 P4 O6 110.92(16) . 3_657 ?
O3 P4 O4 110.16(15) . . ?
O6 P4 O4 109.20(14) 3_657 . ?
O3 P4 O10 110.50(14) . 4_566 ?
O6 P4 O10 107.34(15) 3_657 4_566 ?
O4 P4 O10 108.64(15) . 4_566 ?
P2 O1 Mn4 128.09(15) . 3_557 ?
P2 O1 Mn4 124.07(15) . . ?
Mn4 O1 Mn4 95.65(10) 3_557 . ?
P3 O2 Mn5 121.80(16) . . ?
P3 O2 Mn4 137.73(16) . . ?
Mn5 O2 Mn4 99.55(10) . . ?
P4 O3 Mn4 139.56(16) . . ?
P4 O3 Mn8 122.61(13) . . ?
Mn4 O3 Mn8 95.07(10) . . ?
P4 O4 Mn1 128.22(16) . . ?
P4 O4 Mn2 125.63(14) . . ?
Mn1 O4 Mn2 98.93(11) . . ?
Mn6 O5 Mn1 127.17(13) . . ?
Mn6 O5 Mn8 131.42(13) . . ?
Mn1 O5 Mn8 97.76(11) . . ?
Mn6 O5 H2 99(3) . . ?
Mn1 O5 H2 93(2) . . ?
Mn8 O5 H2 95(3) . . ?
P4 O6 Mn1 135.43(15) 3_657 . ?
P4 O6 Mn8 122.87(16) 3_657 . ?
Mn1 O6 Mn8 100.47(11) . . ?
P1 O7 Mn2 120.66(15) . . ?
P1 O7 Mn1 128.32(15) . . ?
Mn2 O7 Mn1 96.30(11) . . ?
Mn7 O8 Mn4 128.98(13) . . ?
Mn7 O8 Mn5 129.53(13) . . ?
Mn4 O8 Mn5 97.26(11) . . ?
Mn7 O8 H4 104(3) . . ?
Mn4 O8 H4 92(2) . . ?
Mn5 O8 H4 92(3) . . ?
Mn3 O9 Mn4 126.80(13) . . ?
Mn3 O9 Mn8 128.45(13) . . ?
Mn4 O9 Mn8 100.51(11) . . ?
Mn3 O9 H1 95(3) . . ?
Mn4 O9 H1 108(4) . . ?
Mn8 O9 H1 88(3) . . ?
P4 O10 Mn6 132.33(16) 4_565 . ?
P4 O10 Mn7 124.20(15) 4_565 2_556 ?
Mn6 O10 Mn7 99.16(10) . 2_556 ?
P1 O11 Mn8 126.57(16) 1_455 2_556 ?
P1 O11 Mn5 129.54(15) 1_455 . ?
Mn8 O11 Mn5 102.26(10) 2_556 . ?
Mn2 O12 Mn1 126.06(13) 4_565 . ?
Mn2 O12 Mn5 128.73(13) 4_565 1_655 ?
Mn1 O12 Mn5 99.73(11) . 1_655 ?
Mn2 O12 H3 97(3) 4_565 . ?
Mn1 O12 H3 110(3) . . ?
Mn5 O12 H3 87(3) 1_655 . ?
P2 O13 Mn5 125.52(16) 4_565 . ?
P2 O13 Mn8 129.20(15) 4_565 2_556 ?
Mn5 O13 Mn8 105.27(10) . 2_556 ?
P1 O14 Mn2 136.28(16) 3_667 . ?
P1 O14 Mn7 109.58(15) 3_667 4_666 ?
Mn2 O14 Mn7 111.05(11) . 4_666 ?
P1 O15 Mn3 123.00(15) 4_465 . ?
P1 O15 Mn7 127.90(15) 4_465 . ?
Mn3 O15 Mn7 108.05(12) . . ?
P2 O16 Mn1 136.32(15) 1_655 . ?
P2 O16 Mn5 126.34(14) 1_655 1_655 ?
Mn1 O16 Mn5 95.80(10) . 1_655 ?
P3 O17 Mn3 128.03(16) 4_565 . ?
P3 O17 Mn3 126.64(14) 4_565 3_556 ?
Mn3 O17 Mn3 100.09(11) . 3_556 ?
P2 O18 Mn3 132.08(15) 4_565 . ?
P2 O18 Mn6 112.54(15) 4_565 . ?
Mn3 O18 Mn6 112.42(11) . . ?
P3 O19 Mn2 128.94(16) . . ?
P3 O19 Mn6 122.25(14) . 4_566 ?
Mn2 O19 Mn6 108.66(11) . 4_566 ?
P3 O20 Mn7 134.81(16) . 2_556 ?
P3 O20 Mn6 127.31(16) . . ?
Mn7 O20 Mn6 96.92(10) 2_556 . ?
 
loop_
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
O9 H1 O13  0.8000(11) 2.24(4) 2.784(4) 125(4) 2_546
O9 H1 O17  0.8000(11) 2.33(4) 2.811(4) 120(4) 3_556
O5 H2 O3  0.8000(11) 2.36(3) 2.872(4) 122(4) .
O5 H2 O4  0.8000(11) 2.56(3) 3.003(4) 117(3) .
O12 H3 O4  0.7999(11) 2.36(4) 2.818(4) 117(4) 4_565
O12 H3 O10  0.7999(11) 2.60(3) 3.182(4) 131(4) .
O12 H3 O11  0.7999(11) 2.34(4) 2.885(4) 126(4) 1_655
O8 H4 O1  0.8000(11) 2.65(3) 3.122(4) 120(3) .
O8 H4 O16  0.8000(11) 2.23(4) 2.767(4) 125(4) 1_455
 
_refine_diff_density_max    0.491
_refine_diff_density_min   -0.462
_refine_diff_density_rms    0.108



