 
data_villyaellenite
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'H20 As8 Ca5 Mn5 O40' 
_chemical_formula_weight          1734.62 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'As'  'As'   0.0499   2.0058 
 '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' 
 'Ca'  'Ca'   0.2262   0.3064 
 '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' 
 'H'  'H'   0.0000   0.0000 
 '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, -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                    18.400(2) 
_cell_length_b                    9.4778(10) 
_cell_length_c                    9.9594(12) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  96.587(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      1725.4(3) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.12 
_exptl_crystal_size_mid           0.05 
_exptl_crystal_size_min           0.01 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     3.339 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1658 
_exptl_absorpt_coefficient_mu     10.273 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   0.3720 
_exptl_absorpt_correction_T_max   0.9042 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71075 
_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             10473 
_diffrn_reflns_av_R_equivalents   0.1033 
_diffrn_reflns_av_sigmaI/netI     0.0523 
_diffrn_reflns_limit_h_min        -19 
_diffrn_reflns_limit_h_max        19 
_diffrn_reflns_limit_k_min        -9 
_diffrn_reflns_limit_k_max        9 
_diffrn_reflns_limit_l_min        -10 
_diffrn_reflns_limit_l_max        10 
_diffrn_reflns_theta_min          3.09 
_diffrn_reflns_theta_max          21.96 
_reflns_number_total              1051 
_reflns_number_gt                 918 
_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)+(0.0593P)²+8.6831P] 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      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          1051 
_refine_ls_number_parameters      155 
_refine_ls_number_restraints      7 
_refine_ls_R_factor_all           0.0468 
_refine_ls_R_factor_gt            0.0407 
_refine_ls_wR_factor_ref          0.1067 
_refine_ls_wR_factor_gt           0.1023 
_refine_ls_goodness_of_fit_ref    1.088 
_refine_ls_restrained_S_all       1.084 
_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 
Mn1 Mn 0.5000 0.3906(2) 0.7500 0.0241(10) Uani 0.68(4) 2 d SP . . 
Ca1 Ca 0.5000 0.3906(2) 0.7500 0.0241(10) Uani 0.32(4) 2 d SP . . 
Mn2 Mn 0.31656(8) 0.08523(16) 0.18652(14) 0.0237(7) Uani 0.944(7) 1 d P . . 
Mn3 Mn 0.32567(10) 0.4683(2) 0.13977(18) 0.0238(8) Uani 0.15(3) 1 d P . . 
Ca3 Ca 0.32567(10) 0.4683(2) 0.13977(18) 0.0238(8) Uani 0.85(3) 1 d P . . 
As1 As 0.41724(5) 0.31577(11) 0.41264(9) 0.0227(4) Uani 1 1 d . . . 
As2 As 0.65970(5) 0.23345(11) 0.62331(9) 0.0213(4) Uani 1 1 d . . . 
O1 O 0.4267(3) 0.4385(7) 0.2962(6) 0.0289(17) Uani 1 1 d . . . 
O2 O 0.3400(4) 0.2278(8) 0.3594(7) 0.0328(18) Uani 1 1 d . . . 
O3 O 0.4153(4) 0.3866(7) 0.5664(6) 0.0283(17) Uani 1 1 d . . . 
O4 O 0.6631(4) 0.2496(7) 0.4554(6) 0.0270(17) Uani 1 1 d . . . 
O5 O 0.7044(3) 0.0878(6) 0.6799(6) 0.0246(16) Uani 1 1 d . . . 
O6 O 0.7018(3) 0.3727(7) 0.6988(6) 0.0258(16) Uani 1 1 d . . . 
O7 O 0.5710(3) 0.2264(7) 0.6545(6) 0.0267(17) Uani 1 1 d . . . 
OH O 0.4879(4) 0.1984(8) 0.4214(7) 0.0333(18) Uani 1 1 d D . . 
OW1 O 0.2391(4) 0.4172(7) 0.4705(7) 0.0275(17) Uani 1 1 d D . . 
OW2 O 0.5802(4) 0.0102(9) 0.8380(8) 0.040(2) Uani 1 1 d D . . 
HOH H 0.510(4) 0.209(9) 0.504(4) 0.02(3) Uiso 1 1 d D . . 
HW1A H 0.208(5) 0.371(9) 0.516(10) 0.06(4) Uiso 1 1 d D . . 
HW1B H 0.260(6) 0.356(8) 0.418(10) 0.06(4) Uiso 1 1 d D . . 
HW2A H 0.564(6) 0.068(11) 0.771(10) 0.10(6) Uiso 1 1 d D . . 
HW2B H 0.547(5) -0.057(9) 0.845(11) 0.07(4) 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 O1 2.190(7) 6_566 ? 
Mn1 O1 2.190(7) 5_666 ? 
Mn1 O3 2.263(6) . ? 
Mn1 O3 2.263(6) 2_656 ? 
Mn1 O7 2.306(7) 2_656 ? 
Mn1 O7 2.306(7) . ? 
Mn1 Ca3 3.532(2) 6_566 ? 
Mn1 Ca3 3.532(2) 5_666 ? 
Mn2 OW2 2.144(8) 5_656 ? 
Mn2 O4 2.165(7) 2_655 ? 
Mn2 O6 2.166(7) 8_455 ? 
Mn2 O5 2.174(6) 5_656 ? 
Mn2 O2 2.192(7) . ? 
Mn2 OW1 2.380(7) 4_545 ? 
Mn2 Ca3 3.480(2) 4_545 ? 
Mn3 O4 2.298(7) 2_655 ? 
Mn3 O6 2.302(6) 5_666 ? 
Mn3 O1 2.302(7) . ? 
Mn3 O3 2.328(6) 6_565 ? 
Mn3 O5 2.372(6) 8_455 ? 
Mn3 OW1 2.437(7) 6_565 ? 
Mn3 Ca1 3.532(2) 5_666 ? 
As1 O1 1.665(6) . ? 
As1 O3 1.676(6) . ? 
As1 O2 1.681(7) . ? 
As1 OH 1.706(7) . ? 
As1 Ca3 3.608(2) 6_566 ? 
As1 Ca1 3.641(2) 5_666 ? 
As2 O6 1.665(6) . ? 
As2 O5 1.672(6) . ? 
As2 O4 1.688(6) . ? 
As2 O7 1.697(6) . ? 
As2 Ca3 3.472(2) 2_655 ? 
As2 Ca3 3.591(2) 8_556 ? 
As2 Ca3 3.672(2) 5_666 ? 
O1 Ca1 2.190(7) 5_666 ? 
O1 Mn1 2.190(7) 5_666 ? 
O2 OW1 2.892(9) . ? 
O3 Ca3 2.328(6) 6_566 ? 
O3 Mn3 2.328(6) 6_566 ? 
O4 Mn2 2.165(7) 2_655 ? 
O4 Ca3 2.298(7) 2_655 ? 
O4 Mn3 2.298(7) 2_655 ? 
O5 Mn2 2.174(6) 5_656 ? 
O5 Ca3 2.372(6) 8_556 ? 
O5 Mn3 2.372(6) 8_556 ? 
O6 Mn2 2.166(7) 8_556 ? 
O6 Ca3 2.302(6) 5_666 ? 
O6 Mn3 2.302(6) 5_666 ? 
O7 OH 2.642(9) . ? 
O7 OW2 2.738(10) . ? 
OH HOH 0.88(3) . ? 
OW1 Mn2 2.380(7) 4 ? 
OW1 Ca3 2.437(7) 6_566 ? 
OW1 Mn3 2.437(7) 6_566 ? 
OW1 O2 2.727(9) 7_556 ? 
OW1 HW1A 0.89(3) . ? 
OW1 HW1B 0.89(3) . ? 
OW2 Mn2 2.144(8) 5_656 ? 
OW2 OH 2.794(10) 6_556 ? 
OW2 HW2A 0.88(3) . ? 
OW2 HW2B 0.89(3) . ? 
 
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 Mn1 O1 84.6(4) 6_566 5_666 ? 
O1 Mn1 O3 78.4(2) 6_566 . ? 
O1 Mn1 O3 103.1(2) 5_666 . ? 
O1 Mn1 O3 103.1(2) 6_566 2_656 ? 
O1 Mn1 O3 78.4(2) 5_666 2_656 ? 
O3 Mn1 O3 178.1(3) . 2_656 ? 
O1 Mn1 O7 91.2(2) 6_566 2_656 ? 
O1 Mn1 O7 167.8(2) 5_666 2_656 ? 
O3 Mn1 O7 87.2(2) . 2_656 ? 
O3 Mn1 O7 91.5(2) 2_656 2_656 ? 
O1 Mn1 O7 167.8(2) 6_566 . ? 
O1 Mn1 O7 91.2(2) 5_666 . ? 
O3 Mn1 O7 91.5(2) . . ? 
O3 Mn1 O7 87.2(2) 2_656 . ? 
O7 Mn1 O7 95.1(3) 2_656 . ? 
O1 Mn1 Ca3 39.31(17) 6_566 6_566 ? 
O1 Mn1 Ca3 102.33(18) 5_666 6_566 ? 
O3 Mn1 Ca3 40.38(16) . 6_566 ? 
O3 Mn1 Ca3 140.75(17) 2_656 6_566 ? 
O7 Mn1 Ca3 81.16(16) 2_656 6_566 ? 
O7 Mn1 Ca3 131.65(16) . 6_566 ? 
O1 Mn1 Ca3 102.33(18) 6_566 5_666 ? 
O1 Mn1 Ca3 39.31(17) 5_666 5_666 ? 
O3 Mn1 Ca3 140.75(18) . 5_666 ? 
O3 Mn1 Ca3 40.38(16) 2_656 5_666 ? 
O7 Mn1 Ca3 131.65(16) 2_656 5_666 ? 
O7 Mn1 Ca3 81.16(16) . 5_666 ? 
Ca3 Mn1 Ca3 135.50(9) 6_566 5_666 ? 
OW2 Mn2 O4 90.4(3) 5_656 2_655 ? 
OW2 Mn2 O6 165.2(3) 5_656 8_455 ? 
O4 Mn2 O6 98.5(2) 2_655 8_455 ? 
OW2 Mn2 O5 88.5(3) 5_656 5_656 ? 
O4 Mn2 O5 177.0(2) 2_655 5_656 ? 
O6 Mn2 O5 82.1(2) 8_455 5_656 ? 
OW2 Mn2 O2 104.6(3) 5_656 . ? 
O4 Mn2 O2 92.1(3) 2_655 . ? 
O6 Mn2 O2 87.0(2) 8_455 . ? 
O5 Mn2 O2 91.0(3) 5_656 . ? 
OW2 Mn2 OW1 87.9(3) 5_656 4_545 ? 
O4 Mn2 OW1 98.4(2) 2_655 4_545 ? 
O6 Mn2 OW1 79.1(2) 8_455 4_545 ? 
O5 Mn2 OW1 78.7(2) 5_656 4_545 ? 
O2 Mn2 OW1 163.7(2) . 4_545 ? 
OW2 Mn2 Ca3 130.5(2) 5_656 4_545 ? 
O4 Mn2 Ca3 138.58(19) 2_655 4_545 ? 
O6 Mn2 Ca3 40.26(16) 8_455 4_545 ? 
O5 Mn2 Ca3 42.19(17) 5_656 4_545 ? 
O2 Mn2 Ca3 84.08(18) . 4_545 ? 
OW1 Mn2 Ca3 79.77(16) 4_545 4_545 ? 
O4 Mn3 O6 156.3(2) 2_655 5_666 ? 
O4 Mn3 O1 93.7(2) 2_655 . ? 
O6 Mn3 O1 80.4(2) 5_666 . ? 
O4 Mn3 O3 107.6(2) 2_655 6_565 ? 
O6 Mn3 O3 93.0(2) 5_666 6_565 ? 
O1 Mn3 O3 74.9(2) . 6_565 ? 
O4 Mn3 O5 89.9(2) 2_655 8_455 ? 
O6 Mn3 O5 75.1(2) 5_666 8_455 ? 
O1 Mn3 O5 124.1(2) . 8_455 ? 
O3 Mn3 O5 154.0(2) 6_565 8_455 ? 
O4 Mn3 OW1 101.5(2) 2_655 6_565 ? 
O6 Mn3 OW1 90.8(2) 5_666 6_565 ? 
O1 Mn3 OW1 159.4(2) . 6_565 ? 
O3 Mn3 OW1 87.2(2) 6_565 6_565 ? 
O5 Mn3 OW1 70.3(2) 8_455 6_565 ? 
O4 Mn3 Ca1 110.37(18) 2_655 5_666 ? 
O6 Mn3 Ca1 78.43(17) 5_666 5_666 ? 
O1 Mn3 Ca1 37.06(16) . 5_666 ? 
O3 Mn3 Ca1 39.04(16) 6_565 5_666 ? 
O5 Mn3 Ca1 150.57(16) 8_455 5_666 ? 
OW1 Mn3 Ca1 123.01(18) 6_565 5_666 ? 
O1 As1 O3 111.8(3) . . ? 
O1 As1 O2 106.2(3) . . ? 
O3 As1 O2 112.4(3) . . ? 
O1 As1 OH 110.6(3) . . ? 
O3 As1 OH 108.1(3) . . ? 
O2 As1 OH 107.8(4) . . ? 
O1 As1 Ca3 97.7(2) . 6_566 ? 
O3 As1 Ca3 30.6(2) . 6_566 ? 
O2 As1 Ca3 92.3(2) . 6_566 ? 
OH As1 Ca3 138.2(2) . 6_566 ? 
O1 As1 Ca1 22.2(2) . 5_666 ? 
O3 As1 Ca1 98.9(2) . 5_666 ? 
O2 As1 Ca1 128.4(2) . 5_666 ? 
OH As1 Ca1 99.6(3) . 5_666 ? 
Ca3 As1 Ca1 95.43(4) 6_566 5_666 ? 
O6 As2 O5 108.5(3) . . ? 
O6 As2 O4 107.9(3) . . ? 
O5 As2 O4 109.7(3) . . ? 
O6 As2 O7 110.8(3) . . ? 
O5 As2 O7 110.6(3) . . ? 
O4 As2 O7 109.3(3) . . ? 
O6 As2 Ca3 76.1(2) . 2_655 ? 
O5 As2 Ca3 134.9(2) . 2_655 ? 
O4 As2 Ca3 34.8(2) . 2_655 ? 
O7 As2 Ca3 108.8(2) . 2_655 ? 
O6 As2 Ca3 93.0(2) . 8_556 ? 
O5 As2 Ca3 33.0(2) . 8_556 ? 
O4 As2 Ca3 88.0(2) . 8_556 ? 
O7 As2 Ca3 143.3(2) . 8_556 ? 
Ca3 As2 Ca3 103.69(4) 2_655 8_556 ? 
O6 As2 Ca3 26.4(2) . 5_666 ? 
O5 As2 Ca3 115.0(2) . 5_666 ? 
O4 As2 Ca3 123.9(2) . 5_666 ? 
O7 As2 Ca3 85.1(2) . 5_666 ? 
Ca3 As2 Ca3 89.14(3) 2_655 5_666 ? 
Ca3 As2 Ca3 112.42(3) 8_556 5_666 ? 
As1 O1 Ca1 141.2(4) . 5_666 ? 
As1 O1 Mn1 141.2(4) . 5_666 ? 
Ca1 O1 Mn1 0.00(8) 5_666 5_666 ? 
As1 O1 Mn3 114.6(3) . . ? 
Ca1 O1 Mn3 103.6(2) 5_666 . ? 
Mn1 O1 Mn3 103.6(2) 5_666 . ? 
As1 O2 Mn2 129.5(4) . . ? 
As1 O2 OW1 97.4(3) . . ? 
Mn2 O2 OW1 127.3(3) . . ? 
As1 O3 Mn1 131.3(3) . . ? 
As1 O3 Ca3 127.9(4) . 6_566 ? 
Mn1 O3 Ca3 100.6(2) . 6_566 ? 
As1 O3 Mn3 127.9(4) . 6_566 ? 
Mn1 O3 Mn3 100.6(2) . 6_566 ? 
Ca3 O3 Mn3 0.00(10) 6_566 6_566 ? 
As2 O4 Mn2 127.6(4) . 2_655 ? 
As2 O4 Ca3 120.4(3) . 2_655 ? 
Mn2 O4 Ca3 110.5(3) 2_655 2_655 ? 
As2 O4 Mn3 120.4(3) . 2_655 ? 
Mn2 O4 Mn3 110.5(3) 2_655 2_655 ? 
Ca3 O4 Mn3 0.00(9) 2_655 2_655 ? 
As2 O5 Mn2 135.6(3) . 5_656 ? 
As2 O5 Ca3 124.4(3) . 8_556 ? 
Mn2 O5 Ca3 99.8(2) 5_656 8_556 ? 
As2 O5 Mn3 124.4(3) . 8_556 ? 
Mn2 O5 Mn3 99.8(2) 5_656 8_556 ? 
Ca3 O5 Mn3 0.00(13) 8_556 8_556 ? 
As2 O6 Mn2 121.8(3) . 8_556 ? 
As2 O6 Ca3 134.9(3) . 5_666 ? 
Mn2 O6 Ca3 102.3(3) 8_556 5_666 ? 
As2 O6 Mn3 134.9(3) . 5_666 ? 
Mn2 O6 Mn3 102.3(3) 8_556 5_666 ? 
Ca3 O6 Mn3 0.00(10) 5_666 5_666 ? 
As2 O7 Mn1 130.6(4) . . ? 
As2 O7 OH 108.4(3) . . ? 
Mn1 O7 OH 97.6(3) . . ? 
As2 O7 OW2 99.5(3) . . ? 
Mn1 O7 OW2 102.9(3) . . ? 
OH O7 OW2 119.7(3) . . ? 
As1 OH O7 109.9(3) . . ? 
As1 OH HOH 104(6) . . ? 
O7 OH HOH 8(6) . . ? 
Mn2 OW1 Ca3 110.8(3) 4 6_566 ? 
Mn2 OW1 Mn3 110.8(3) 4 6_566 ? 
Ca3 OW1 Mn3 0.00(10) 6_566 6_566 ? 
Mn2 OW1 O2 121.7(3) 4 7_556 ? 
Ca3 OW1 O2 98.5(3) 6_566 7_556 ? 
Mn3 OW1 O2 98.5(3) 6_566 7_556 ? 
Mn2 OW1 O2 114.2(3) 4 . ? 
Ca3 OW1 O2 98.3(3) 6_566 . ? 
Mn3 OW1 O2 98.3(3) 6_566 . ? 
O2 OW1 O2 109.6(3) 7_556 . ? 
Mn2 OW1 HW1A 114(8) 4 . ? 
Ca3 OW1 HW1A 106(7) 6_566 . ? 
Mn3 OW1 HW1A 106(7) 6_566 . ? 
O2 OW1 HW1A 9(8) 7_556 . ? 
O2 OW1 HW1A 112(6) . . ? 
Mn2 OW1 HW1B 103(8) 4 . ? 
Ca3 OW1 HW1B 114(8) 6_566 . ? 
Mn3 OW1 HW1B 114(8) 6_566 . ? 
O2 OW1 HW1B 109(6) 7_556 . ? 
O2 OW1 HW1B 16(8) . . ? 
HW1A OW1 HW1B 109(5) . . ? 
Mn2 OW2 O7 103.1(3) 5_656 . ? 
Mn2 OW2 OH 108.2(4) 5_656 6_556 ? 
O7 OW2 OH 137.3(3) . 6_556 ? 
Mn2 OW2 HW2A 113(9) 5_656 . ? 
O7 OW2 HW2A 17(8) . . ? 
OH OW2 HW2A 120(8) 6_556 . ? 
Mn2 OW2 HW2B 109(8) 5_656 . ? 
O7 OW2 HW2B 127(7) . . ? 
OH OW2 HW2B 13(7) 6_556 . ? 
HW2A OW2 HW2B 110(5) . . ? 
 
_diffrn_measured_fraction_theta_max    0.996 
_diffrn_reflns_theta_full              21.96 
_diffrn_measured_fraction_theta_full   0.996 
_refine_diff_density_max    0.586 
_refine_diff_density_min   -1.141 
_refine_diff_density_rms    0.179 
