 
data_magnesiocanutite
 
_audit_creation_method            SHELXL-2013
_chemical_name_mineral            'magnesiocanutite' 
_chemical_compound_source         'Torrecillas mine, Chile'
_chemical_formula_sum
 'H2 As3 Mg1.37 Mn1.63 Na O12' 
_chemical_formula_weight          564.78

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Na'  'Na'   0.0362   0.0249
 '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'
 'Mg'  'Mg'   0.0486   0.0363
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'As'  'As'   0.0499   2.0058
 '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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            15
_space_group_name_H-M_alt         'C 2/c'
_space_group_name_Hall            '-C 2yc'
 
_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, -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                    12.2514(8)
_cell_length_b                    12.4980(9)
_cell_length_c                    6.8345(5)
_cell_angle_alpha                 90
_cell_angle_beta                  113.167(8)
_cell_angle_gamma                 90
_cell_volume                      962.10(13)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_exptl_crystal_density_diffrn     3.899          
_exptl_crystal_F_000              1061
_exptl_crystal_size_max           0.075
_exptl_crystal_size_mid           0.045
_exptl_crystal_size_min           0.020
_exptl_absorpt_coefficient_mu     12.610
_shelx_estimated_absorpt_T_min    0.451
_shelx_estimated_absorpt_T_max    0.787
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_process_details    Higashi2001 
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71075
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'                       
_diffrn_radiation_monochromator   graphite 
_diffrn_reflns_number             4478
_diffrn_reflns_av_unetI/netI      0.0461
_diffrn_reflns_av_R_equivalents   0.0507
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -8
_diffrn_reflns_limit_l_max        8
_diffrn_reflns_theta_min          3.260
_diffrn_reflns_theta_max          25.026
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.993
_diffrn_measured_fraction_theta_full  0.974
_diffrn_reflns_Laue_measured_fraction_max    0.993
_diffrn_reflns_Laue_measured_fraction_full   0.974
_diffrn_reflns_point_group_measured_fraction_max   0.993
_diffrn_reflns_point_group_measured_fraction_full  0.974
_reflns_number_total              849
_reflns_number_gt                 789
_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        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics     ?
_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)+(0.0086P)²+5.1983P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    difmap
_refine_ls_hydrogen_treatment     refxyz
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          849
_refine_ls_number_parameters      93
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0286
_refine_ls_R_factor_gt            0.0259
_refine_ls_wR_factor_ref          0.0556
_refine_ls_wR_factor_gt           0.0542
_refine_ls_goodness_of_fit_ref    1.110
_refine_ls_restrained_S_all       1.110
_refine_ls_shift/su_max           0.006
_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
Na Na 0.0000 -0.0103(3) 0.2500 0.0458(9) Uani 1 2 d S T P . .
Mn1 Mn 0.0000 0.28224(8) 0.2500 0.0161(4) Uani 0.748(8) 2 d S T P . .
Mg1 Mg 0.0000 0.28224(8) 0.2500 0.0161(4) Uani 0.252(8) 2 d S T P . .
Mn2 Mn 0.29203(8) 0.65987(7) 0.37797(14) 0.0135(4) Uani 0.443(6) 1 d . . P . .
Mg2 Mg 0.29203(8) 0.65987(7) 0.37797(14) 0.0135(4) Uani 0.557(6) 1 d . . P . .
As1 As 0.0000 0.69083(5) 0.2500 0.01527(19) Uani 1 2 d S T P . .
As2 As 0.21940(4) 0.88691(3) 0.11470(6) 0.01458(16) Uani 1 1 d . . . . .
O1 O 0.4640(3) 0.7337(2) 0.5293(4) 0.0188(7) Uani 1 1 d . . . . .
O2 O 0.1129(3) 0.6077(2) 0.2654(5) 0.0183(7) Uani 1 1 d . . . . .
H H 0.114(5) 0.517(4) 0.288(7) 0.027 Uiso 1 1 d . U . . .
O3 O 0.3443(3) 0.6757(2) 0.1211(4) 0.0184(7) Uani 1 1 d . . . . .
O4 O 0.1336(3) 0.4110(2) 0.3336(5) 0.0206(7) Uani 1 1 d . . . . .
O5 O 0.2139(3) 0.8142(2) 0.3164(4) 0.0162(7) Uani 1 1 d . . . . .
O6 O 0.3515(3) 0.5038(2) 0.4029(5) 0.0194(7) Uani 1 1 d . . . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Na O6 2.356(3) 7_556 ?
Na O6 2.356(3) 8_455 ?
Na O6 2.435(3) 3_445 ?
Na O6 2.435(3) 4_545 ?
Na O3 2.915(4) 4_545 ?
Na O3 2.915(4) 3_445 ?
Na O1 3.122(4) 8_455 ?
Na O1 3.122(4) 7_556 ?
Na As2 3.2472(18) 6_566 ?
Na As2 3.2472(18) 5_565 ?
Na O5 3.309(4) 2_545 ?
Na O5 3.309(4) 1_545 ?
Mn1 O4 2.204(3) 2 ?
Mn1 O4 2.204(3) . ?
Mn1 O3 2.206(3) 3_445 ?
Mn1 O3 2.206(3) 4_545 ?
Mn1 O1 2.206(3) 4_545 ?
Mn1 O1 2.206(3) 3_445 ?
Mn1 Mg2 3.3690(10) 3_445 ?
Mn1 Mg2 3.3690(10) 4_545 ?
Mn1 Na 4.820(3) 5 ?
Mn1 Na 4.820(3) 5_556 ?
Mn2 O6 2.066(3) . ?
Mn2 O3 2.101(3) . ?
Mn2 O5 2.120(3) . ?
Mn2 O2 2.122(3) . ?
Mn2 O5 2.143(3) 7_566 ?
Mn2 O1 2.156(3) . ?
Mn2 Mg2 3.2047(18) 7_566 ?
Mn2 Mn2 3.2047(18) 7_566 ?
Mn2 Mg1 3.3689(10) 3 ?
Mn2 Na 3.370(2) 7_556 ?
Mn2 Na 3.679(2) 3 ?
Mn2 Na 5.301(3) 1_565 ?
As1 O1 1.684(3) 7_566 ?
As1 O1 1.684(3) 8_465 ?
As1 O2 1.700(3) 2 ?
As1 O2 1.700(3) . ?
As1 Na 3.735(4) 1_565 ?
As2 O5 1.675(3) . ?
As2 O6 1.679(3) 4 ?
As2 O3 1.682(3) 7_565 ?
As2 O4 1.720(3) 4 ?
As2 Na 3.2472(18) 5_565 ?
As2 Na 3.4185(14) 1_565 ?
O1 As1 1.684(3) 7_566 ?
O1 Mg1 2.206(3) 3 ?
O1 Mn1 2.206(3) 3 ?
O1 Na 3.122(4) 7_556 ?
O1 Na 3.715(4) 3 ?
O2 H 1.14(5) . ?
O3 As2 1.682(3) 7_565 ?
O3 Mg1 2.206(3) 3 ?
O3 Mn1 2.206(3) 3 ?
O3 Na 2.915(4) 3 ?
O3 Na 4.261(3) 7 ?
O3 Na 4.465(3) 7_556 ?
O4 As2 1.720(3) 4_545 ?
O4 Na 4.443(3) 7_556 ?
O4 H 1.37(5) . ?
O5 Mg2 2.143(3) 7_566 ?
O5 Mn2 2.143(3) 7_566 ?
O5 Na 3.309(4) 1_565 ?
O5 Na 4.459(3) 5_565 ?
O6 As2 1.679(3) 4_545 ?
O6 Na 2.356(3) 7_556 ?
O6 Na 2.435(3) 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
O6 Na O6 176.0(2) 7_556 8_455 ?
O6 Na O6 88.67(10) 7_556 3_445 ?
O6 Na O6 91.04(10) 8_455 3_445 ?
O6 Na O6 91.04(10) 7_556 4_545 ?
O6 Na O6 88.67(10) 8_455 4_545 ?
O6 Na O6 171.7(2) 3_445 4_545 ?
O6 Na O3 60.90(10) 7_556 4_545 ?
O6 Na O3 115.54(14) 8_455 4_545 ?
O6 Na O3 108.87(13) 3_445 4_545 ?
O6 Na O3 63.98(10) 4_545 4_545 ?
O6 Na O3 115.54(14) 7_556 3_445 ?
O6 Na O3 60.90(10) 8_455 3_445 ?
O6 Na O3 63.98(10) 3_445 3_445 ?
O6 Na O3 108.87(13) 4_545 3_445 ?
O3 Na O3 74.23(14) 4_545 3_445 ?
O6 Na O1 115.08(14) 7_556 8_455 ?
O6 Na O1 68.77(10) 8_455 8_455 ?
O6 Na O1 106.54(12) 3_445 8_455 ?
O6 Na O1 81.07(11) 4_545 8_455 ?
O3 Na O1 144.16(8) 4_545 8_455 ?
O3 Na O1 128.03(8) 3_445 8_455 ?
O6 Na O1 68.77(10) 7_556 7_556 ?
O6 Na O1 115.08(14) 8_455 7_556 ?
O6 Na O1 81.07(11) 3_445 7_556 ?
O6 Na O1 106.54(12) 4_545 7_556 ?
O3 Na O1 128.03(8) 4_545 7_556 ?
O3 Na O1 144.16(8) 3_445 7_556 ?
O1 Na O1 53.10(12) 8_455 7_556 ?
O6 Na As2 29.82(7) 7_556 6_566 ?
O6 Na As2 146.60(15) 8_455 6_566 ?
O6 Na As2 99.72(9) 3_445 6_566 ?
O6 Na As2 76.26(8) 4_545 6_566 ?
O3 Na As2 31.08(6) 4_545 6_566 ?
O3 Na As2 95.68(11) 3_445 6_566 ?
O1 Na As2 135.45(9) 8_455 6_566 ?
O1 Na As2 97.87(6) 7_556 6_566 ?
O6 Na As2 146.60(15) 7_556 5_565 ?
O6 Na As2 29.82(7) 8_455 5_565 ?
O6 Na As2 76.26(8) 3_445 5_565 ?
O6 Na As2 99.72(9) 4_545 5_565 ?
O3 Na As2 95.68(11) 4_545 5_565 ?
O3 Na As2 31.08(6) 3_445 5_565 ?
O1 Na As2 97.87(6) 8_455 5_565 ?
O1 Na As2 135.45(9) 7_556 5_565 ?
As2 Na As2 123.29(11) 6_566 5_565 ?
O6 Na O5 114.66(12) 7_556 2_545 ?
O6 Na O5 68.20(10) 8_455 2_545 ?
O6 Na O5 54.67(9) 3_445 2_545 ?
O6 Na O5 132.39(13) 4_545 2_545 ?
O3 Na O5 163.53(10) 4_545 2_545 ?
O3 Na O5 95.64(7) 3_445 2_545 ?
O1 Na O5 52.19(9) 8_455 2_545 ?
O1 Na O5 55.04(9) 7_556 2_545 ?
As2 Na O5 142.36(6) 6_566 2_545 ?
As2 Na O5 80.67(5) 5_565 2_545 ?
O6 Na O5 68.20(10) 7_556 1_545 ?
O6 Na O5 114.66(12) 8_455 1_545 ?
O6 Na O5 132.39(13) 3_445 1_545 ?
O6 Na O5 54.67(9) 4_545 1_545 ?
O3 Na O5 95.64(8) 4_545 1_545 ?
O3 Na O5 163.53(10) 3_445 1_545 ?
O1 Na O5 55.04(9) 8_455 1_545 ?
O1 Na O5 52.19(9) 7_556 1_545 ?
As2 Na O5 80.67(5) 6_566 1_545 ?
As2 Na O5 142.36(6) 5_565 1_545 ?
O5 Na O5 96.95(14) 2_545 1_545 ?
O4 Mn1 O4 86.21(15) 2 . ?
O4 Mn1 O3 84.26(11) 2 3_445 ?
O4 Mn1 O3 168.96(11) . 3_445 ?
O4 Mn1 O3 168.96(11) 2 4_545 ?
O4 Mn1 O3 84.26(11) . 4_545 ?
O3 Mn1 O3 105.73(16) 3_445 4_545 ?
O4 Mn1 O1 110.92(11) 2 4_545 ?
O4 Mn1 O1 92.53(11) . 4_545 ?
O3 Mn1 O1 85.67(11) 3_445 4_545 ?
O3 Mn1 O1 75.15(11) 4_545 4_545 ?
O4 Mn1 O1 92.53(11) 2 3_445 ?
O4 Mn1 O1 110.92(11) . 3_445 ?
O3 Mn1 O1 75.15(11) 3_445 3_445 ?
O3 Mn1 O1 85.67(11) 4_545 3_445 ?
O1 Mn1 O1 148.11(16) 4_545 3_445 ?
O4 Mn1 Mg2 80.71(8) 2 3_445 ?
O4 Mn1 Mg2 145.52(8) . 3_445 ?
O3 Mn1 Mg2 37.44(7) 3_445 3_445 ?
O3 Mn1 Mg2 104.23(8) 4_545 3_445 ?
O1 Mn1 Mg2 121.93(8) 4_545 3_445 ?
O1 Mn1 Mg2 38.89(8) 3_445 3_445 ?
O4 Mn1 Mg2 145.52(8) 2 4_545 ?
O4 Mn1 Mg2 80.71(8) . 4_545 ?
O3 Mn1 Mg2 104.23(8) 3_445 4_545 ?
O3 Mn1 Mg2 37.44(7) 4_545 4_545 ?
O1 Mn1 Mg2 38.89(8) 4_545 4_545 ?
O1 Mn1 Mg2 121.93(8) 3_445 4_545 ?
Mg2 Mn1 Mg2 126.00(5) 3_445 4_545 ?
O4 Mn1 Na 136.89(8) 2 . ?
O4 Mn1 Na 136.89(8) . . ?
O3 Mn1 Na 52.86(8) 3_445 . ?
O3 Mn1 Na 52.86(8) 4_545 . ?
O1 Mn1 Na 74.05(8) 4_545 . ?
O1 Mn1 Na 74.05(8) 3_445 . ?
Mg2 Mn1 Na 63.00(2) 3_445 . ?
Mg2 Mn1 Na 63.00(2) 4_545 . ?
O4 Mn1 Na 122.55(8) 2 5 ?
O4 Mn1 Na 119.44(8) . 5 ?
O3 Mn1 Na 62.12(8) 3_445 5 ?
O3 Mn1 Na 67.43(8) 4_545 5 ?
O1 Mn1 Na 30.35(8) 4_545 5 ?
O1 Mn1 Na 118.39(9) 3_445 5 ?
Mg2 Mn1 Na 94.30(3) 3_445 5 ?
Mg2 Mn1 Na 44.343(18) 4_545 5 ?
Na Mn1 Na 45.16(3) . 5 ?
O4 Mn1 Na 119.44(8) 2 5_556 ?
O4 Mn1 Na 122.55(8) . 5_556 ?
O3 Mn1 Na 67.43(8) 3_445 5_556 ?
O3 Mn1 Na 62.12(8) 4_545 5_556 ?
O1 Mn1 Na 118.39(9) 4_545 5_556 ?
O1 Mn1 Na 30.35(8) 3_445 5_556 ?
Mg2 Mn1 Na 44.343(19) 3_445 5_556 ?
Mg2 Mn1 Na 94.30(3) 4_545 5_556 ?
Na Mn1 Na 45.16(3) . 5_556 ?
Na Mn1 Na 90.31(6) 5 5_556 ?
O6 Mn2 O3 86.80(12) . . ?
O6 Mn2 O5 172.88(12) . . ?
O3 Mn2 O5 90.62(11) . . ?
O6 Mn2 O2 91.19(12) . . ?
O3 Mn2 O2 109.72(12) . . ?
O5 Mn2 O2 83.43(11) . . ?
O6 Mn2 O5 102.04(11) . 7_566 ?
O3 Mn2 O5 159.78(12) . 7_566 ?
O5 Mn2 O5 82.53(11) . 7_566 ?
O2 Mn2 O5 88.46(12) . 7_566 ?
O6 Mn2 O1 96.80(12) . . ?
O3 Mn2 O1 78.41(11) . . ?
O5 Mn2 O1 89.16(11) . . ?
O2 Mn2 O1 168.98(12) . . ?
O5 Mn2 O1 82.48(11) 7_566 . ?
O6 Mn2 Mg2 142.75(10) . 7_566 ?
O3 Mn2 Mg2 129.40(9) . 7_566 ?
O5 Mn2 Mg2 41.54(8) . 7_566 ?
O2 Mn2 Mg2 84.63(9) . 7_566 ?
O5 Mn2 Mg2 41.00(8) 7_566 7_566 ?
O1 Mn2 Mg2 84.42(8) . 7_566 ?
O6 Mn2 Mn2 142.75(10) . 7_566 ?
O3 Mn2 Mn2 129.40(9) . 7_566 ?
O5 Mn2 Mn2 41.54(8) . 7_566 ?
O2 Mn2 Mn2 84.63(9) . 7_566 ?
O5 Mn2 Mn2 41.00(8) 7_566 7_566 ?
O1 Mn2 Mn2 84.42(8) . 7_566 ?
Mg2 Mn2 Mn2 0.00(3) 7_566 7_566 ?
O6 Mn2 Mg1 99.90(9) . 3 ?
O3 Mn2 Mg1 39.67(8) . 3 ?
O5 Mn2 Mg1 82.19(8) . 3 ?
O2 Mn2 Mg1 145.60(9) . 3 ?
O5 Mn2 Mg1 120.22(8) 7_566 3 ?
O1 Mn2 Mg1 39.98(8) . 3 ?
Mg2 Mn2 Mg1 104.28(4) 7_566 3 ?
Mn2 Mn2 Mg1 104.28(4) 7_566 3 ?
O6 Mn2 Na 43.65(10) . 7_556 ?
O3 Mn2 Na 107.10(9) . 7_556 ?
O5 Mn2 Na 143.39(10) . 7_556 ?
O2 Mn2 Na 118.05(9) . 7_556 ?
O5 Mn2 Na 69.76(8) 7_566 7_556 ?
O1 Mn2 Na 64.49(9) . 7_556 ?
Mg2 Mn2 Na 107.44(5) 7_566 7_556 ?
Mn2 Mn2 Na 107.44(5) 7_566 7_556 ?
Mg1 Mn2 Na 91.33(4) 3 7_556 ?
O6 Mn2 Na 38.64(10) . 3 ?
O3 Mn2 Na 52.30(9) . 3 ?
O5 Mn2 Na 141.21(9) . 3 ?
O2 Mn2 Na 116.77(9) . 3 ?
O5 Mn2 Na 127.69(8) 7_566 3 ?
O1 Mn2 Na 73.98(9) . 3 ?
Mg2 Mn2 Na 157.61(5) 7_566 3 ?
Mn2 Mn2 Na 157.61(5) 7_566 3 ?
Mg1 Mn2 Na 62.32(5) 3 3 ?
Na Mn2 Na 57.984(15) 7_556 3 ?
O6 Mn2 Na 160.26(9) . 1_565 ?
O3 Mn2 Na 101.35(8) . 1_565 ?
O5 Mn2 Na 15.67(8) . 1_565 ?
O2 Mn2 Na 69.17(8) . 1_565 ?
O5 Mn2 Na 76.33(8) 7_566 1_565 ?
O1 Mn2 Na 102.41(8) . 1_565 ?
Mg2 Mn2 Na 37.34(3) 7_566 1_565 ?
Mn2 Mn2 Na 37.34(3) 7_566 1_565 ?
Mg1 Mn2 Na 97.73(3) 3 1_565 ?
Na Mn2 Na 144.77(4) 7_556 1_565 ?
Na Mn2 Na 153.64(5) 3 1_565 ?
O1 As1 O1 111.9(2) 7_566 8_465 ?
O1 As1 O2 108.51(15) 7_566 2 ?
O1 As1 O2 111.50(14) 8_465 2 ?
O1 As1 O2 111.50(14) 7_566 . ?
O1 As1 O2 108.51(15) 8_465 . ?
O2 As1 O2 104.68(19) 2 . ?
O1 As1 Na 55.96(10) 7_566 1_565 ?
O1 As1 Na 55.96(10) 8_465 1_565 ?
O2 As1 Na 127.66(10) 2 1_565 ?
O2 As1 Na 127.66(10) . 1_565 ?
O5 As2 O6 110.12(14) . 4 ?
O5 As2 O3 112.50(14) . 7_565 ?
O6 As2 O3 107.70(14) 4 7_565 ?
O5 As2 O4 107.69(14) . 4 ?
O6 As2 O4 109.44(14) 4 4 ?
O3 As2 O4 109.36(14) 7_565 4 ?
O5 As2 Na 126.90(10) . 5_565 ?
O6 As2 Na 44.22(11) 4 5_565 ?
O3 As2 Na 63.48(11) 7_565 5_565 ?
O4 As2 Na 123.94(10) 4 5_565 ?
O5 As2 Na 71.99(11) . 1_565 ?
O6 As2 Na 41.67(12) 4 1_565 ?
O3 As2 Na 108.44(10) 7_565 1_565 ?
O4 As2 Na 138.59(11) 4 1_565 ?
Na As2 Na 61.813(13) 5_565 1_565 ?
As1 O1 Mn2 122.12(16) 7_566 . ?
As1 O1 Mg1 123.38(16) 7_566 3 ?
Mn2 O1 Mg1 101.13(11) . 3 ?
As1 O1 Mn1 123.38(16) 7_566 3 ?
Mn2 O1 Mn1 101.13(11) . 3 ?
Mg1 O1 Mn1 0.00(5) 3 3 ?
As1 O1 Na 97.50(12) 7_566 7_556 ?
Mn2 O1 Na 76.96(9) . 7_556 ?
Mg1 O1 Na 128.72(12) 3 7_556 ?
Mn1 O1 Na 128.72(12) 3 7_556 ?
As1 O1 Na 151.36(14) 7_566 3 ?
Mn2 O1 Na 72.13(8) . 3 ?
Mg1 O1 Na 71.13(8) 3 3 ?
Mn1 O1 Na 71.13(8) 3 3 ?
Na O1 Na 59.41(5) 7_556 3 ?
As1 O2 Mn2 122.36(15) . . ?
As1 O2 H 126(3) . . ?
Mn2 O2 H 107(3) . . ?
As2 O3 Mn2 125.31(16) 7_565 . ?
As2 O3 Mg1 131.73(16) 7_565 3 ?
Mn2 O3 Mg1 102.89(12) . 3 ?
As2 O3 Mn1 131.73(16) 7_565 3 ?
Mn2 O3 Mn1 102.89(12) . 3 ?
Mg1 O3 Mn1 0.00(4) 3 3 ?
As2 O3 Na 85.44(11) 7_565 3 ?
Mn2 O3 Na 92.92(10) . 3 ?
Mg1 O3 Na 90.02(11) 3 3 ?
Mn1 O3 Na 90.02(11) 3 3 ?
As2 O3 Na 49.57(8) 7_565 7 ?
Mn2 O3 Na 143.78(12) . 7 ?
Mg1 O3 Na 90.64(9) 3 7 ?
Mn1 O3 Na 90.64(9) 3 7 ?
Na O3 Na 53.12(5) 3 7 ?
As2 O3 Na 124.66(13) 7_565 7_556 ?
Mn2 O3 Na 46.17(7) . 7_556 ?
Mg1 O3 Na 85.42(9) 3 7_556 ?
Mn1 O3 Na 85.42(9) 3 7_556 ?
Na O3 Na 50.13(5) 3 7_556 ?
Na O3 Na 103.10(8) 7 7_556 ?
As2 O4 Mn1 122.42(15) 4_545 . ?
As2 O4 Na 37.33(8) 4_545 7_556 ?
Mn1 O4 Na 146.10(12) . 7_556 ?
As2 O4 H 107(2) 4_545 . ?
Mn1 O4 H 127(2) . . ?
Na O4 H 85(2) 7_556 . ?
As2 O5 Mn2 119.73(15) . . ?
As2 O5 Mg2 138.41(16) . 7_566 ?
Mn2 O5 Mg2 97.47(11) . 7_566 ?
As2 O5 Mn2 138.41(16) . 7_566 ?
Mn2 O5 Mn2 97.47(11) . 7_566 ?
Mg2 O5 Mn2 0.00(7) 7_566 7_566 ?
As2 O5 Na 79.25(10) . 1_565 ?
Mn2 O5 Na 154.36(13) . 1_565 ?
Mg2 O5 Na 72.82(8) 7_566 1_565 ?
Mn2 O5 Na 72.82(8) 7_566 1_565 ?
As2 O5 Na 35.62(7) . 5_565 ?
Mn2 O5 Na 137.53(11) . 5_565 ?
Mg2 O5 Na 121.96(11) 7_566 5_565 ?
Mn2 O5 Na 121.96(11) 7_566 5_565 ?
Na O5 Na 49.70(4) 1_565 5_565 ?
As2 O6 Mn2 131.28(17) 4_545 . ?
As2 O6 Na 105.96(15) 4_545 7_556 ?
Mn2 O6 Na 99.10(14) . 7_556 ?
As2 O6 Na 111.04(16) 4_545 3 ?
Mn2 O6 Na 109.37(15) . 3 ?
Na O6 Na 91.33(10) 7_556 3 ?
 
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 
O2 H O4  1.14(5) 1.37(5) 2.497(4) 171(5) .
 
_refine_diff_density_max    0.738
_refine_diff_density_min   -0.625
_refine_diff_density_rms    0.159

_shelxl_version_number 2013-4



