data_2010jaaj0013

_audit_update_record
;
2012-06-07 # Formatted by publCIF
;
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'F4 H Mn Na2 O3 P'
_chemical_formula_weight          256.90
 
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'
 'F'  'F'   0.0171   0.0103
 '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'
 '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'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P21/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                    5.6722(3)
_cell_length_b                    7.6992(6)
_cell_length_c                    6.8143(5)
_cell_angle_alpha                 90.00
_cell_angle_beta                  109.733(4)
_cell_angle_gamma                 90.00
_cell_volume                      280.11(3)
_cell_formula_units_Z             2
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     2769
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        needle
_exptl_crystal_colour             brown
_exptl_crystal_size_max           0.03
_exptl_crystal_size_mid           0.01
_exptl_crystal_size_min           0.01
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     3.046
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              121
_exptl_absorpt_coefficient_mu     2.832
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9590
_exptl_absorpt_correction_T_max   0.9860
_exptl_absorpt_process_details    ?
 
_exptl_special_details
?
 
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Bruker-Nonius FR591 rotating anode' 
_diffrn_radiation_monochromator   '10cm confocal mirrors'
_diffrn_measurement_device_type   'Bruker-Nonius APEX II CCD camera on κ-goniostat' 
_diffrn_measurement_method        'φ & ω scans'
_diffrn_detector_area_resol_mean  '4096x4096pixels / 62x62mm'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             3081
_diffrn_reflns_av_R_equivalents   0.0550
_diffrn_reflns_av_sigmaI/netI     0.0500
_diffrn_reflns_limit_h_min        -7
_diffrn_reflns_limit_h_max        6
_diffrn_reflns_limit_k_min        -9
_diffrn_reflns_limit_k_max        9
_diffrn_reflns_limit_l_min        -8
_diffrn_reflns_limit_l_max        8
_diffrn_reflns_theta_min          3.18
_diffrn_reflns_theta_max          27.67
_reflns_number_total              695
_reflns_number_gt                 571
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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)+(0.0000P)²+2.4113P] 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          695
_refine_ls_number_parameters      64
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0692
_refine_ls_R_factor_gt            0.0502
_refine_ls_wR_factor_ref          0.0978
_refine_ls_wR_factor_gt           0.0895
_refine_ls_goodness_of_fit_ref    1.141
_refine_ls_restrained_S_all       1.141
_refine_ls_shift/su_max           0.024
_refine_ls_shift/su_mean          0.002
 
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
Na1 Na 0.5000 0.0000 1.0000 0.0135(6) Uani 1 2 d S . .
H1 H 0.08(3) 0.2500 -0.138(12) 0.15(8) Uiso 1 2 d SD . .
Mn1 Mn 0.0000 0.0000 0.5000 0.0077(3) Uani 1 2 d S . .
P1 P -0.0019(3) 0.2500 0.1274(3) 0.0080(4) Uani 1 2 d S . .
Na2 Na 0.5483(5) 0.2500 0.5889(5) 0.0177(7) Uani 1 2 d S . .
F1 F 0.3408(5) 0.0068(4) 0.6476(4) 0.0126(6) Uani 1 1 d . . .
F2 F -0.0484(7) 0.2500 0.6024(6) 0.0111(8) Uani 1 2 d S . .
O1 O 0.1899(8) 0.2500 0.0010(7) 0.0085(10) Uani 1 2 d SD . .
O2 O 0.0707(6) 0.0877(5) 0.2650(5) 0.0127(8) Uani 1 1 d . . .
F3 F -0.2647(8) 0.2500 -0.0203(7) 0.0234(11) Uani 1 2 d S . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Na1 F1 2.263(3) . ?
Na1 F1 2.263(3) 3_657 ?
Na1 F3 2.373(3) 3_556 ?
Na1 F3 2.373(3) 1_656 ?
Na1 O1 2.609(3) 1_556 ?
Na1 O1 2.609(3) 3_656 ?
Na1 P1 3.2840(14) 3_556 ?
Na1 P1 3.2840(14) 1_656 ?
Na1 Na2 3.485(3) . ?
Na1 Na2 3.485(3) 3_657 ?
Na1 Mn1 3.6231(3) . ?
Na1 Mn1 3.6231(3) 1_656 ?
Mn1 F1 1.854(3) 3_556 ?
Mn1 F1 1.854(3) . ?
Mn1 O2 1.901(3) 3_556 ?
Mn1 O2 1.901(3) . ?
Mn1 F2 2.0967(15) . ?
Mn1 F2 2.0967(15) 3_556 ?
Mn1 Na2 3.418(2) 1_455 ?
Mn1 Na2 3.418(2) 3_656 ?
Mn1 Na2 3.532(2) 3_556 ?
Mn1 Na2 3.532(2) . ?
Mn1 Na1 3.6231(3) 1_454 ?
P1 F3 1.491(5) . ?
P1 O2 1.533(4) 4_565 ?
P1 O2 1.533(4) . ?
P1 O1 1.600(5) . ?
P1 Na1 3.2840(14) 1_454 ?
P1 Na1 3.2840(14) 2_556 ?
Na2 F2 2.258(5) 1_655 ?
Na2 F1 2.317(3) . ?
Na2 F1 2.317(3) 4_565 ?
Na2 F3 2.512(6) 1_656 ?
Na2 F1 2.755(4) 3_656 ?
Na2 F1 2.755(4) 2_656 ?
Na2 Mn1 3.418(2) 2_656 ?
Na2 Mn1 3.418(2) 1_655 ?
Na2 Na1 3.485(3) 2_657 ?
Na2 Mn1 3.532(2) 2_556 ?
F1 Na2 2.755(4) 3_656 ?
F2 Mn1 2.0967(15) 2_556 ?
F2 Na2 2.258(5) 1_455 ?
O1 Na1 2.609(3) 2_656 ?
O1 Na1 2.609(3) 1_554 ?
F3 Na1 2.373(3) 1_454 ?
F3 Na1 2.373(3) 2_556 ?
F3 Na2 2.512(6) 1_454 ?
 
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
F1 Na1 F1 180.000(1) . 3_657 ?
F1 Na1 F3 92.85(14) . 3_556 ?
F1 Na1 F3 87.15(14) 3_657 3_556 ?
F1 Na1 F3 87.15(14) . 1_656 ?
F1 Na1 F3 92.85(14) 3_657 1_656 ?
F3 Na1 F3 180.0 3_556 1_656 ?
F1 Na1 O1 87.58(13) . 1_556 ?
F1 Na1 O1 92.42(13) 3_657 1_556 ?
F3 Na1 O1 101.86(11) 3_556 1_556 ?
F3 Na1 O1 78.14(11) 1_656 1_556 ?
F1 Na1 O1 92.42(13) . 3_656 ?
F1 Na1 O1 87.58(13) 3_657 3_656 ?
F3 Na1 O1 78.14(11) 3_556 3_656 ?
F3 Na1 O1 101.86(11) 1_656 3_656 ?
O1 Na1 O1 180.000(1) 1_556 3_656 ?
F1 Na1 P1 74.54(8) . 3_556 ?
F1 Na1 P1 105.46(8) 3_657 3_556 ?
F3 Na1 P1 24.40(11) 3_556 3_556 ?
F3 Na1 P1 155.60(11) 1_656 3_556 ?
O1 Na1 P1 84.98(8) 1_556 3_556 ?
O1 Na1 P1 95.02(8) 3_656 3_556 ?
F1 Na1 P1 105.46(8) . 1_656 ?
F1 Na1 P1 74.54(8) 3_657 1_656 ?
F3 Na1 P1 155.60(11) 3_556 1_656 ?
F3 Na1 P1 24.40(11) 1_656 1_656 ?
O1 Na1 P1 95.02(8) 1_556 1_656 ?
O1 Na1 P1 84.98(8) 3_656 1_656 ?
P1 Na1 P1 180.0 3_556 1_656 ?
F1 Na1 Na2 41.04(8) . . ?
F1 Na1 Na2 138.96(9) 3_657 . ?
F3 Na1 Na2 133.89(12) 3_556 . ?
F3 Na1 Na2 46.11(12) 1_656 . ?
O1 Na1 Na2 80.25(10) 1_556 . ?
O1 Na1 Na2 99.75(10) 3_656 . ?
P1 Na1 Na2 113.91(6) 3_556 . ?
P1 Na1 Na2 66.09(6) 1_656 . ?
F1 Na1 Na2 138.96(8) . 3_657 ?
F1 Na1 Na2 41.04(8) 3_657 3_657 ?
F3 Na1 Na2 46.11(12) 3_556 3_657 ?
F3 Na1 Na2 133.89(12) 1_656 3_657 ?
O1 Na1 Na2 99.75(10) 1_556 3_657 ?
O1 Na1 Na2 80.25(10) 3_656 3_657 ?
P1 Na1 Na2 66.09(6) 3_556 3_657 ?
P1 Na1 Na2 113.91(6) 1_656 3_657 ?
Na2 Na1 Na2 180.000(1) . 3_657 ?
F1 Na1 Mn1 25.42(6) . . ?
F1 Na1 Mn1 154.58(6) 3_657 . ?
F3 Na1 Mn1 77.15(11) 3_556 . ?
F3 Na1 Mn1 102.85(11) 1_656 . ?
O1 Na1 Mn1 71.83(10) 1_556 . ?
O1 Na1 Mn1 108.17(10) 3_656 . ?
P1 Na1 Mn1 54.62(3) 3_556 . ?
P1 Na1 Mn1 125.38(3) 1_656 . ?
Na2 Na1 Mn1 59.54(5) . . ?
Na2 Na1 Mn1 120.46(5) 3_657 . ?
F1 Na1 Mn1 154.58(6) . 1_656 ?
F1 Na1 Mn1 25.42(6) 3_657 1_656 ?
F3 Na1 Mn1 102.85(11) 3_556 1_656 ?
F3 Na1 Mn1 77.15(11) 1_656 1_656 ?
O1 Na1 Mn1 108.17(10) 1_556 1_656 ?
O1 Na1 Mn1 71.83(10) 3_656 1_656 ?
P1 Na1 Mn1 125.38(3) 3_556 1_656 ?
P1 Na1 Mn1 54.62(3) 1_656 1_656 ?
Na2 Na1 Mn1 120.46(5) . 1_656 ?
Na2 Na1 Mn1 59.54(5) 3_657 1_656 ?
Mn1 Na1 Mn1 180.0 . 1_656 ?
F1 Mn1 F1 180.0 3_556 . ?
F1 Mn1 O2 88.24(13) 3_556 3_556 ?
F1 Mn1 O2 91.76(13) . 3_556 ?
F1 Mn1 O2 91.76(13) 3_556 . ?
F1 Mn1 O2 88.24(13) . . ?
O2 Mn1 O2 180.0 3_556 . ?
F1 Mn1 F2 88.67(14) 3_556 . ?
F1 Mn1 F2 91.33(15) . . ?
O2 Mn1 F2 87.56(15) 3_556 . ?
O2 Mn1 F2 92.44(15) . . ?
F1 Mn1 F2 91.33(15) 3_556 3_556 ?
F1 Mn1 F2 88.67(14) . 3_556 ?
O2 Mn1 F2 92.44(15) 3_556 3_556 ?
O2 Mn1 F2 87.56(15) . 3_556 ?
F2 Mn1 F2 180.0 . 3_556 ?
F1 Mn1 Na2 53.53(10) 3_556 1_455 ?
F1 Mn1 Na2 126.47(10) . 1_455 ?
O2 Mn1 Na2 70.55(11) 3_556 1_455 ?
O2 Mn1 Na2 109.45(11) . 1_455 ?
F2 Mn1 Na2 39.99(11) . 1_455 ?
F2 Mn1 Na2 140.01(11) 3_556 1_455 ?
F1 Mn1 Na2 126.47(10) 3_556 3_656 ?
F1 Mn1 Na2 53.53(10) . 3_656 ?
O2 Mn1 Na2 109.45(11) 3_556 3_656 ?
O2 Mn1 Na2 70.55(11) . 3_656 ?
F2 Mn1 Na2 140.01(11) . 3_656 ?
F2 Mn1 Na2 39.99(11) 3_556 3_656 ?
Na2 Mn1 Na2 180.0 1_455 3_656 ?
F1 Mn1 Na2 36.41(10) 3_556 3_556 ?
F1 Mn1 Na2 143.59(10) . 3_556 ?
O2 Mn1 Na2 61.76(12) 3_556 3_556 ?
O2 Mn1 Na2 118.24(12) . 3_556 ?
F2 Mn1 Na2 110.53(11) . 3_556 ?
F2 Mn1 Na2 69.47(11) 3_556 3_556 ?
Na2 Mn1 Na2 70.60(2) 1_455 3_556 ?
Na2 Mn1 Na2 109.40(2) 3_656 3_556 ?
F1 Mn1 Na2 143.59(10) 3_556 . ?
F1 Mn1 Na2 36.41(10) . . ?
O2 Mn1 Na2 118.24(12) 3_556 . ?
O2 Mn1 Na2 61.76(12) . . ?
F2 Mn1 Na2 69.47(11) . . ?
F2 Mn1 Na2 110.53(11) 3_556 . ?
Na2 Mn1 Na2 109.40(2) 1_455 . ?
Na2 Mn1 Na2 70.60(2) 3_656 . ?
Na2 Mn1 Na2 180.0 3_556 . ?
F1 Mn1 Na1 31.58(8) 3_556 1_454 ?
F1 Mn1 Na1 148.42(8) . 1_454 ?
O2 Mn1 Na1 118.12(10) 3_556 1_454 ?
O2 Mn1 Na1 61.88(10) . 1_454 ?
F2 Mn1 Na1 99.44(11) . 1_454 ?
F2 Mn1 Na1 80.56(11) 3_556 1_454 ?
Na2 Mn1 Na1 76.76(5) 1_455 1_454 ?
Na2 Mn1 Na1 103.24(5) 3_656 1_454 ?
Na2 Mn1 Na1 58.29(5) 3_556 1_454 ?
Na2 Mn1 Na1 121.71(5) . 1_454 ?
F1 Mn1 Na1 148.42(8) 3_556 . ?
F1 Mn1 Na1 31.58(8) . . ?
O2 Mn1 Na1 61.88(10) 3_556 . ?
O2 Mn1 Na1 118.12(10) . . ?
F2 Mn1 Na1 80.56(11) . . ?
F2 Mn1 Na1 99.44(11) 3_556 . ?
Na2 Mn1 Na1 103.24(5) 1_455 . ?
Na2 Mn1 Na1 76.76(5) 3_656 . ?
Na2 Mn1 Na1 121.71(5) 3_556 . ?
Na2 Mn1 Na1 58.29(5) . . ?
Na1 Mn1 Na1 180.0 1_454 . ?
F3 P1 O2 114.45(17) . 4_565 ?
F3 P1 O2 114.45(17) . . ?
O2 P1 O2 109.2(3) 4_565 . ?
F3 P1 O1 110.1(3) . . ?
O2 P1 O1 103.80(17) 4_565 . ?
O2 P1 O1 103.80(17) . . ?
F3 P1 Na1 41.10(8) . 1_454 ?
O2 P1 Na1 131.98(14) 4_565 1_454 ?
O2 P1 Na1 73.34(14) . 1_454 ?
O1 P1 Na1 122.58(14) . 1_454 ?
F3 P1 Na1 41.10(8) . 2_556 ?
O2 P1 Na1 73.34(14) 4_565 2_556 ?
O2 P1 Na1 131.98(14) . 2_556 ?
O1 P1 Na1 122.58(14) . 2_556 ?
Na1 P1 Na1 71.76(4) 1_454 2_556 ?
F2 Na2 F1 124.03(10) 1_655 . ?
F2 Na2 F1 124.03(10) 1_655 4_565 ?
F1 Na2 F1 107.80(17) . 4_565 ?
F2 Na2 F3 84.12(18) 1_655 1_656 ?
F1 Na2 F3 82.76(12) . 1_656 ?
F1 Na2 F3 82.76(12) 4_565 1_656 ?
F2 Na2 F1 66.14(10) 1_655 3_656 ?
F1 Na2 F1 75.57(10) . 3_656 ?
F1 Na2 F1 155.61(14) 4_565 3_656 ?
F3 Na2 F1 121.48(11) 1_656 3_656 ?
F2 Na2 F1 66.14(10) 1_655 2_656 ?
F1 Na2 F1 155.61(14) . 2_656 ?
F1 Na2 F1 75.57(10) 4_565 2_656 ?
F3 Na2 F1 121.48(11) 1_656 2_656 ?
F1 Na2 F1 91.75(15) 3_656 2_656 ?
F2 Na2 Mn1 36.64(5) 1_655 2_656 ?
F1 Na2 Mn1 160.13(11) . 2_656 ?
F1 Na2 Mn1 91.75(7) 4_565 2_656 ?
F3 Na2 Mn1 96.57(11) 1_656 2_656 ?
F1 Na2 Mn1 88.14(9) 3_656 2_656 ?
F1 Na2 Mn1 32.78(6) 2_656 2_656 ?
F2 Na2 Mn1 36.64(5) 1_655 1_655 ?
F1 Na2 Mn1 91.75(7) . 1_655 ?
F1 Na2 Mn1 160.13(11) 4_565 1_655 ?
F3 Na2 Mn1 96.57(11) 1_656 1_655 ?
F1 Na2 Mn1 32.78(6) 3_656 1_655 ?
F1 Na2 Mn1 88.14(9) 2_656 1_655 ?
Mn1 Na2 Mn1 68.54(5) 2_656 1_655 ?
F2 Na2 Na1 108.71(12) 1_655 2_657 ?
F1 Na2 Na1 97.18(11) . 2_657 ?
F1 Na2 Na1 39.87(8) 4_565 2_657 ?
F3 Na2 Na1 42.90(7) 1_656 2_657 ?
F1 Na2 Na1 164.20(11) 3_656 2_657 ?
F1 Na2 Na1 99.75(7) 2_656 2_657 ?
Mn1 Na2 Na1 95.65(4) 2_656 2_657 ?
Mn1 Na2 Na1 136.09(9) 1_655 2_657 ?
F2 Na2 Na1 108.71(12) 1_655 . ?
F1 Na2 Na1 39.87(8) . . ?
F1 Na2 Na1 97.18(11) 4_565 . ?
F3 Na2 Na1 42.90(7) 1_656 . ?
F1 Na2 Na1 99.75(7) 3_656 . ?
F1 Na2 Na1 164.20(11) 2_656 . ?
Mn1 Na2 Na1 136.09(9) 2_656 . ?
Mn1 Na2 Na1 95.65(4) 1_655 . ?
Na1 Na2 Na1 67.05(6) 2_657 . ?
F2 Na2 Mn1 145.93(4) 1_655 . ?
F1 Na2 Mn1 28.36(8) . . ?
F1 Na2 Mn1 90.04(11) 4_565 . ?
F3 Na2 Mn1 102.35(11) 1_656 . ?
F1 Na2 Mn1 82.55(7) 3_656 . ?
F1 Na2 Mn1 130.75(12) 2_656 . ?
Mn1 Na2 Mn1 161.07(10) 2_656 . ?
Mn1 Na2 Mn1 109.40(2) 1_655 . ?
Na1 Na2 Mn1 97.77(7) 2_657 . ?
Na1 Na2 Mn1 62.17(4) . . ?
F2 Na2 Mn1 145.93(4) 1_655 2_556 ?
F1 Na2 Mn1 90.04(11) . 2_556 ?
F1 Na2 Mn1 28.36(8) 4_565 2_556 ?
F3 Na2 Mn1 102.35(11) 1_656 2_556 ?
F1 Na2 Mn1 130.75(12) 3_656 2_556 ?
F1 Na2 Mn1 82.55(7) 2_656 2_556 ?
Mn1 Na2 Mn1 109.40(2) 2_656 2_556 ?
Mn1 Na2 Mn1 161.07(10) 1_655 2_556 ?
Na1 Na2 Mn1 62.17(4) 2_657 2_556 ?
Na1 Na2 Mn1 97.77(7) . 2_556 ?
Mn1 Na2 Mn1 66.05(5) . 2_556 ?
Mn1 F1 Na1 123.00(13) . . ?
Mn1 F1 Na2 115.24(15) . . ?
Na1 F1 Na2 99.10(13) . . ?
Mn1 F1 Na2 93.69(13) . 3_656 ?
Na1 F1 Na2 121.07(13) . 3_656 ?
Na2 F1 Na2 104.43(10) . 3_656 ?
Mn1 F2 Mn1 133.27(19) . 2_556 ?
Mn1 F2 Na2 103.37(12) . 1_455 ?
Mn1 F2 Na2 103.37(12) 2_556 1_455 ?
P1 O1 Na1 125.67(13) . 2_656 ?
P1 O1 Na1 125.67(13) . 1_554 ?
Na1 O1 Na1 95.09(14) 2_656 1_554 ?
P1 O2 Mn1 135.7(2) . . ?
P1 F3 Na1 114.50(15) . 1_454 ?
P1 F3 Na1 114.50(15) . 2_556 ?
Na1 F3 Na1 108.44(17) 1_454 2_556 ?
P1 F3 Na2 133.1(3) . 1_454 ?
Na1 F3 Na2 90.99(14) 1_454 1_454 ?
Na1 F3 Na2 90.99(14) 2_556 1_454 ?
 
_diffrn_measured_fraction_theta_max    0.979
_diffrn_reflns_theta_full              27.67
_diffrn_measured_fraction_theta_full   0.979
_refine_diff_density_max    0.989
_refine_diff_density_min   -0.754
_refine_diff_density_rms    0.185

