data_2012wql058_p1

_audit_update_record
;
2012-07-13 # Formatted by publCIF
;
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'F3 Mn Na2 O7 P2'
_chemical_formula_weight          331.86
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 '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'
 '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'
 
_symmetry_cell_setting            triclinic
_symmetry_space_group_name_H-M    P1
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 
_cell_length_a                    4.694(5)
_cell_length_b                    6.003(6)
_cell_length_c                    7.771(8)
_cell_angle_alpha                 102.444(15)
_cell_angle_beta                  99.751(4)
_cell_angle_gamma                 107.71(2)
_cell_volume                      197.1(3)
_cell_formula_units_Z             1
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     603
_cell_measurement_theta_min       2.8
_cell_measurement_theta_max       31.0
 
_exptl_crystal_description        plate
_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     2.644
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              150
_exptl_absorpt_coefficient_mu     2.260
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8972
_exptl_absorpt_correction_T_max   0.9640
_exptl_absorpt_process_details    ?
 
_exptl_special_details
?
 

_diffrn_special_details
;
 ?
;
_diffrn_ambient_temperature             100
_diffrn_source_power                    2.5
_diffrn_source_voltage                  45.0
_diffrn_source_current                  55.0
_diffrn_radiation_wavelength            0.71075
_diffrn_radiation_type                  'Molybdenum'
_diffrn_source                          'Rotating Anode'
_diffrn_radiation_monochromator         'Confocal'
_diffrn_measurement_specimen_support    'Mitegen'
_diffrn_detector                        'CCD'
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean        28.5714
_diffrn_measurement_method              'profile data from ω-scans'
_diffrn_reflns_number                   0
_diffrn_reflns_av_R_equivalents         0.023
_diffrn_reflns_av_unetI/netI            0.036
_diffrn_reflns_theta_min                2.8
_diffrn_reflns_theta_max                31.0
_diffrn_measured_fraction_theta_max    0.874
_diffrn_reflns_theta_full              27.50
_diffrn_measured_fraction_theta_full   0.992
_diffrn_reflns_limit_h_min              -5
_diffrn_reflns_limit_h_max              6
_diffrn_reflns_limit_k_min              -7
_diffrn_reflns_limit_k_max              8
_diffrn_reflns_limit_l_min              -11
_diffrn_reflns_limit_l_max              11
_diffrn_measurement_details
;
scan:
	Number of images: 127
	           Slice: -110.0000 - 17.0000
	     Image width: 1.0000
	        Exp time: 15.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -60.0000
	             Phi: 270.0000
	             XTD: 45.0448
	          2theta: -20.0754
scan:
	Number of images: 121
	           Slice: -110.0000 - 11.0000
	     Image width: 1.0000
	        Exp time: 15.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -70.0000
	             Phi: 135.0000
	             XTD: 45.0448
	          2theta: -20.0754
scan:
	Number of images: 71
	           Slice: -83.0000 - -12.0000
	     Image width: 1.0000
	        Exp time: 15.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -70.0000
	             Phi: 45.0000
	             XTD: 45.0448
	          2theta: -20.0754
scan:
	Number of images: 60
	           Slice: -110.0000 - -50.0000
	     Image width: 1.0000
	        Exp time: 15.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: 180.0000
	             XTD: 45.0448
	          2theta: -20.0754
scan:
	Number of images: 30
	           Slice: 30.0000 - 60.0000
	     Image width: 1.0000
	        Exp time: 15.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: 270.0000
	             XTD: 45.0448
	          2theta: -20.0754

;
_diffrn_orient_matrix_UB_11             0.218594
_diffrn_orient_matrix_UB_12             -0.039551
_diffrn_orient_matrix_UB_13             -0.063819
_diffrn_orient_matrix_UB_21             0.089466
_diffrn_orient_matrix_UB_22             -0.092011
_diffrn_orient_matrix_UB_23             0.129629
_diffrn_orient_matrix_UB_31             0.001359
_diffrn_orient_matrix_UB_32             -0.130478
_diffrn_orient_matrix_UB_33             -0.039046
_diffrn_orient_matrix_type              'd*Trek'



_reflns_number_total              1597
_reflns_number_gt                 1410
_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)+(0.0301P)²+0.1276P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    '.'
_refine_ls_hydrogen_treatment     '.'
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.00(1)
_refine_ls_number_reflns          1597
_refine_ls_number_parameters      121
_refine_ls_number_restraints      3
_refine_ls_R_factor_all           0.0422
_refine_ls_R_factor_gt            0.0367
_refine_ls_wR_factor_ref          0.0887
_refine_ls_wR_factor_gt           0.0843
_refine_ls_goodness_of_fit_ref    1.235
_refine_ls_restrained_S_all       1.234
_refine_ls_shift/su_max           0.035
_refine_ls_shift/su_mean          0.008
 
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
F1 F 0.3229(15) 0.2187(12) 0.2161(8) 0.0200(13) Uani 1 1 d . . .
O1 O 0.2023(16) 0.4417(13) -0.0431(9) 0.0162(15) Uani 1 1 d . . .
O2 O -0.3239(17) 0.1965(13) -0.0163(9) 0.0167(15) Uani 1 1 d . . .
F2 F -0.2163(15) -0.2619(11) 0.0856(8) 0.0200(13) Uani 1 1 d . . .
O3 O -0.5633(18) -0.2422(14) 0.3238(11) 0.0242(17) Uani 1 1 d . . .
F3 F -0.2337(14) 0.3281(10) -0.2903(7) 0.0279(12) Uiso 1 1 d . . .
O8 O 0.3380(17) -0.3373(12) 0.6143(9) 0.0283(15) Uiso 1 1 d . . .
O6 O -0.1025(18) 0.5194(13) 0.3451(9) 0.0186(15) Uiso 1 1 d . . .
Na1 Na -0.1407(14) 0.1122(10) 0.3134(8) 0.0331(12) Uani 1 1 d . . .
O5 O -0.050(2) -0.0014(15) -0.2069(12) 0.0228(17) Uani 1 1 d . . .
Mn1 Mn 0.5517(5) 0.4794(4) 0.1508(3) 0.01253(15) Uani 1 1 d . . .
P1 P -0.1040(4) -0.7666(4) -0.1351(3) 0.0126(5) Uani 1 1 d . . .
P2 P 0.2047(5) -0.2755(4) 0.4363(3) 0.0166(6) Uani 1 1 d . . .
O7 O 0.1714(19) -0.0287(14) 0.5244(11) 0.0198(17) Uani 1 1 d . . .
Na2 Na 0.2326(14) -0.1548(10) -0.0195(8) 0.0335(12) Uani 1 1 d . . .
 
 
_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
F1 Mn1 1.834(7) . ?
F1 Na1 2.374(10) . ?
F1 Na2 2.439(7) . ?
F1 Na1 2.804(9) 1_655 ?
O1 P1 1.521(8) 1_565 ?
O1 Mn1 1.950(7) . ?
O1 Na2 2.347(10) 1_565 ?
O2 P1 1.496(8) 1_565 ?
O2 Mn1 2.195(7) 1_455 ?
O2 Na2 2.464(10) 1_455 ?
O2 Na1 2.763(10) . ?
F2 Mn1 1.830(7) 1_445 ?
F2 Na2 2.346(9) . ?
F2 Na1 2.427(7) . ?
F2 Na2 2.881(9) 1_455 ?
O3 P2 1.502(9) 1_455 ?
O3 Mn1 2.172(7) 1_445 ?
O3 Na1 2.455(10) . ?
O3 Na2 2.890(11) 1_455 ?
F3 P1 1.551(6) 1_565 ?
O8 P2 1.585(7) . ?
O8 Na2 3.001(8) 1_556 ?
O6 P2 1.515(9) 1_565 ?
O6 Mn1 1.936(8) 1_455 ?
O6 Na1 2.351(10) . ?
Na1 O7 2.468(11) . ?
Na1 F1 2.804(9) 1_455 ?
Na1 Na2 3.268(4) 1_455 ?
Na1 Mn1 3.325(7) 1_455 ?
Na1 P2 3.374(8) 1_565 ?
Na1 P2 3.419(8) . ?
Na1 Mn1 3.477(7) 1_445 ?
O5 P1 1.514(8) 1_565 ?
O5 Na2 2.321(11) . ?
Mn1 F2 1.830(7) 1_665 ?
Mn1 O6 1.936(8) 1_655 ?
Mn1 O3 2.172(7) 1_665 ?
Mn1 O2 2.195(7) 1_655 ?
Mn1 Na1 3.325(7) 1_655 ?
Mn1 Na2 3.376(7) 1_565 ?
Mn1 Na1 3.477(7) 1_665 ?
Mn1 Na2 3.489(7) . ?
P1 O2 1.496(8) 1_545 ?
P1 O5 1.514(8) 1_545 ?
P1 O1 1.521(8) 1_545 ?
P1 F3 1.551(6) 1_545 ?
P1 Na2 3.370(8) . ?
P1 Na2 3.376(8) 1_545 ?
P2 O3 1.502(9) 1_655 ?
P2 O6 1.515(9) 1_545 ?
P2 O7 1.558(7) . ?
P2 Na1 3.374(8) 1_545 ?
Na2 O1 2.347(10) 1_545 ?
Na2 O2 2.464(10) 1_655 ?
Na2 F2 2.881(9) 1_655 ?
Na2 O3 2.890(11) 1_655 ?
Na2 O8 3.001(8) 1_554 ?
Na2 Na1 3.268(4) 1_655 ?
Na2 P1 3.376(8) 1_565 ?
Na2 Mn1 3.376(7) 1_545 ?
 
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
Mn1 F1 Na1 135.9(3) . . ?
Mn1 F1 Na2 108.7(3) . . ?
Na1 F1 Na2 101.0(3) . . ?
Mn1 F1 Na1 89.1(3) . 1_655 ?
Na1 F1 Na1 129.9(4) . 1_655 ?
Na2 F1 Na1 76.8(2) . 1_655 ?
P1 O1 Mn1 132.1(5) 1_565 . ?
P1 O1 Na2 119.6(4) 1_565 1_565 ?
Mn1 O1 Na2 103.2(3) . 1_565 ?
P1 O2 Mn1 126.7(5) 1_565 1_455 ?
P1 O2 Na2 133.3(4) 1_565 1_455 ?
Mn1 O2 Na2 96.8(3) 1_455 1_455 ?
P1 O2 Na1 119.3(4) 1_565 . ?
Mn1 O2 Na1 83.4(2) 1_455 . ?
Na2 O2 Na1 77.2(3) 1_455 . ?
Mn1 F2 Na2 137.6(3) 1_445 . ?
Mn1 F2 Na1 108.7(3) 1_445 . ?
Na2 F2 Na1 102.1(3) . . ?
Mn1 F2 Na2 88.6(3) 1_445 1_455 ?
Na2 F2 Na2 127.5(4) . 1_455 ?
Na1 F2 Na2 75.5(2) . 1_455 ?
P2 O3 Mn1 128.3(5) 1_455 1_445 ?
P2 O3 Na1 133.6(4) 1_455 . ?
Mn1 O3 Na1 97.2(3) 1_445 . ?
P2 O3 Na2 115.1(4) 1_455 1_455 ?
Mn1 O3 Na2 82.3(3) 1_445 1_455 ?
Na1 O3 Na2 74.9(3) . 1_455 ?
P2 O8 Na2 124.2(3) . 1_556 ?
P2 O6 Mn1 132.8(5) 1_565 1_455 ?
P2 O6 Na1 120.0(5) 1_565 . ?
Mn1 O6 Na1 101.3(3) 1_455 . ?
O6 Na1 F1 85.8(3) . . ?
O6 Na1 F2 141.8(4) . . ?
F1 Na1 F2 78.3(2) . . ?
O6 Na1 O3 131.1(3) . . ?
F1 Na1 O3 141.9(3) . . ?
F2 Na1 O3 66.3(3) . . ?
O6 Na1 O7 125.6(4) . . ?
F1 Na1 O7 81.1(3) . . ?
F2 Na1 O7 86.2(3) . . ?
O3 Na1 O7 82.8(4) . . ?
O6 Na1 O2 67.4(3) . . ?
F1 Na1 O2 76.9(3) . . ?
F2 Na1 O2 75.2(3) . . ?
O3 Na1 O2 105.9(4) . . ?
O7 Na1 O2 153.6(3) . . ?
O6 Na1 F1 60.4(2) . 1_455 ?
F1 Na1 F1 129.9(4) . 1_455 ?
F2 Na1 F1 105.1(3) . 1_455 ?
O3 Na1 F1 75.3(3) . 1_455 ?
O7 Na1 F1 148.2(4) . 1_455 ?
O2 Na1 F1 57.1(2) . 1_455 ?
O6 Na1 Na2 98.7(2) . 1_455 ?
F1 Na1 Na2 114.1(2) . 1_455 ?
F2 Na1 Na2 58.6(2) . 1_455 ?
O3 Na1 Na2 58.6(3) . 1_455 ?
O7 Na1 Na2 134.8(3) . 1_455 ?
O2 Na1 Na2 47.3(2) . 1_455 ?
F1 Na1 Na2 46.59(16) 1_455 1_455 ?
O6 Na1 Mn1 34.8(2) . 1_455 ?
F1 Na1 Mn1 98.3(3) . 1_455 ?
F2 Na1 Mn1 113.6(3) . 1_455 ?
O3 Na1 Mn1 108.2(3) . 1_455 ?
O7 Na1 Mn1 159.8(3) . 1_455 ?
O2 Na1 Mn1 40.98(16) . 1_455 ?
F1 Na1 Mn1 33.47(15) 1_455 1_455 ?
Na2 Na1 Mn1 63.90(12) 1_455 1_455 ?
O6 Na1 P2 22.9(2) . 1_565 ?
F1 Na1 P2 70.1(2) . 1_565 ?
F2 Na1 P2 143.8(3) . 1_565 ?
O3 Na1 P2 147.9(3) . 1_565 ?
O7 Na1 P2 105.3(3) . 1_565 ?
O2 Na1 P2 80.8(2) . 1_565 ?
F1 Na1 P2 83.16(19) 1_455 1_565 ?
Na2 Na1 P2 119.84(14) 1_455 1_565 ?
Mn1 Na1 P2 56.42(13) 1_455 1_565 ?
O6 Na1 P2 146.7(3) . . ?
F1 Na1 P2 76.5(2) . . ?
F2 Na1 P2 61.7(2) . . ?
O3 Na1 P2 74.6(3) . . ?
O7 Na1 P2 24.53(18) . . ?
O2 Na1 P2 132.8(2) . . ?
F1 Na1 P2 149.8(3) 1_455 . ?
Na2 Na1 P2 114.21(13) 1_455 . ?
Mn1 Na1 P2 173.4(2) 1_455 . ?
P2 Na1 P2 124.2(2) 1_565 . ?
O6 Na1 Mn1 158.6(3) . 1_445 ?
F1 Na1 Mn1 103.91(19) . 1_445 ?
F2 Na1 Mn1 29.91(18) . 1_445 ?
O3 Na1 Mn1 38.30(18) . 1_445 ?
O7 Na1 Mn1 75.3(2) . 1_445 ?
O2 Na1 Mn1 95.9(2) . 1_445 ?
F1 Na1 Mn1 99.7(2) 1_455 1_445 ?
Na2 Na1 Mn1 59.97(12) 1_455 1_445 ?
Mn1 Na1 Mn1 123.9(2) 1_455 1_445 ?
P2 Na1 Mn1 173.6(2) 1_565 1_445 ?
P2 Na1 Mn1 54.67(12) . 1_445 ?
P1 O5 Na2 121.9(5) 1_565 . ?
F2 Mn1 F1 179.3(4) 1_665 . ?
F2 Mn1 O6 91.4(4) 1_665 1_655 ?
F1 Mn1 O6 88.1(3) . 1_655 ?
F2 Mn1 O1 88.5(3) 1_665 . ?
F1 Mn1 O1 91.9(3) . . ?
O6 Mn1 O1 179.4(4) 1_655 . ?
F2 Mn1 O3 83.3(3) 1_665 1_665 ?
F1 Mn1 O3 97.2(3) . 1_665 ?
O6 Mn1 O3 91.0(3) 1_655 1_665 ?
O1 Mn1 O3 88.4(3) . 1_665 ?
F2 Mn1 O2 97.4(3) 1_665 1_655 ?
F1 Mn1 O2 82.1(3) . 1_655 ?
O6 Mn1 O2 87.3(3) 1_655 1_655 ?
O1 Mn1 O2 93.4(3) . 1_655 ?
O3 Mn1 O2 178.2(4) 1_665 1_655 ?
F2 Mn1 Na1 121.9(3) 1_665 1_655 ?
F1 Mn1 Na1 57.5(3) . 1_655 ?
O6 Mn1 Na1 43.9(2) 1_655 1_655 ?
O1 Mn1 Na1 136.6(2) . 1_655 ?
O3 Mn1 Na1 122.6(3) 1_665 1_655 ?
O2 Mn1 Na1 55.6(2) 1_655 1_655 ?
F2 Mn1 Na2 58.5(3) 1_665 1_565 ?
F1 Mn1 Na2 122.1(2) . 1_565 ?
O6 Mn1 Na2 136.9(3) 1_655 1_565 ?
O1 Mn1 Na2 42.6(2) . 1_565 ?
O3 Mn1 Na2 58.0(3) 1_665 1_565 ?
O2 Mn1 Na2 123.7(2) 1_655 1_565 ?
Na1 Mn1 Na2 179.2(2) 1_655 1_565 ?
F2 Mn1 Na1 41.4(2) 1_665 1_665 ?
F1 Mn1 Na1 138.9(2) . 1_665 ?
O6 Mn1 Na1 80.0(3) 1_655 1_665 ?
O1 Mn1 Na1 99.5(2) . 1_665 ?
O3 Mn1 Na1 44.5(2) 1_665 1_665 ?
O2 Mn1 Na1 135.7(3) 1_655 1_665 ?
Na1 Mn1 Na1 123.9(2) 1_655 1_665 ?
Na2 Mn1 Na1 56.94(13) 1_565 1_665 ?
F2 Mn1 Na2 138.2(2) 1_665 . ?
F1 Mn1 Na2 41.5(2) . . ?
O6 Mn1 Na2 101.1(2) 1_655 . ?
O1 Mn1 Na2 79.3(2) . . ?
O3 Mn1 Na2 135.4(3) 1_665 . ?
O2 Mn1 Na2 44.5(2) 1_655 . ?
Na1 Mn1 Na2 57.26(12) 1_655 . ?
Na2 Mn1 Na2 121.9(2) 1_565 . ?
Na1 Mn1 Na2 178.9(2) 1_665 . ?
O2 P1 O5 110.0(5) 1_545 1_545 ?
O2 P1 O1 114.0(4) 1_545 1_545 ?
O5 P1 O1 110.4(5) 1_545 1_545 ?
O2 P1 F3 109.1(4) 1_545 1_545 ?
O5 P1 F3 112.3(4) 1_545 1_545 ?
O1 P1 F3 100.7(4) 1_545 1_545 ?
O2 P1 Na2 103.0(3) 1_545 . ?
O5 P1 Na2 142.7(4) 1_545 . ?
O1 P1 Na2 37.3(3) 1_545 . ?
F3 P1 Na2 70.9(3) 1_545 . ?
O2 P1 Na2 95.6(4) 1_545 1_545 ?
O5 P1 Na2 35.7(4) 1_545 1_545 ?
O1 P1 Na2 88.6(3) 1_545 1_545 ?
F3 P1 Na2 146.7(3) 1_545 1_545 ?
Na2 P1 Na2 125.7(2) . 1_545 ?
O3 P2 O6 115.7(5) 1_655 1_545 ?
O3 P2 O7 111.4(5) 1_655 . ?
O6 P2 O7 113.4(5) 1_545 . ?
O3 P2 O8 109.9(5) 1_655 . ?
O6 P2 O8 105.2(5) 1_545 . ?
O7 P2 O8 99.9(4) . . ?
O3 P2 Na1 102.1(4) 1_655 1_545 ?
O6 P2 Na1 37.1(3) 1_545 1_545 ?
O7 P2 Na1 144.5(3) . 1_545 ?
O8 P2 Na1 78.7(3) . 1_545 ?
O3 P2 Na1 98.1(4) 1_655 . ?
O6 P2 Na1 87.4(4) 1_545 . ?
O7 P2 Na1 41.1(4) . . ?
O8 P2 Na1 139.4(3) . . ?
Na1 P2 Na1 124.2(2) 1_545 . ?
P2 O7 Na1 114.3(5) . . ?
O5 Na2 F2 83.3(3) . . ?
O5 Na2 O1 130.1(4) . 1_545 ?
F2 Na2 O1 85.0(3) . 1_545 ?
O5 Na2 F1 85.2(3) . . ?
F2 Na2 F1 78.6(2) . . ?
O1 Na2 F1 138.9(4) 1_545 . ?
O5 Na2 O2 84.1(3) . 1_655 ?
F2 Na2 O2 142.9(3) . 1_655 ?
O1 Na2 O2 128.8(4) 1_545 1_655 ?
F1 Na2 O2 65.7(3) . 1_655 ?
O5 Na2 F2 149.1(4) . 1_655 ?
F2 Na2 F2 127.5(4) . 1_655 ?
O1 Na2 F2 59.6(2) 1_545 1_655 ?
F1 Na2 F2 102.6(3) . 1_655 ?
O2 Na2 F2 72.5(3) 1_655 1_655 ?
O5 Na2 O3 153.0(3) . 1_655 ?
F2 Na2 O3 76.1(3) . 1_655 ?
O1 Na2 O3 65.7(3) 1_545 1_655 ?
F1 Na2 O3 73.9(3) . 1_655 ?
O2 Na2 O3 102.0(3) 1_655 1_655 ?
F2 Na2 O3 55.1(2) 1_655 1_655 ?
O5 Na2 O8 76.7(3) . 1_554 ?
F2 Na2 O8 130.3(3) . 1_554 ?
O1 Na2 O8 74.9(3) 1_545 1_554 ?
F1 Na2 O8 142.3(3) . 1_554 ?
O2 Na2 O8 79.7(3) 1_655 1_554 ?
F2 Na2 O8 79.4(2) 1_655 1_554 ?
O3 Na2 O8 130.2(3) 1_655 1_554 ?
O5 Na2 Na1 131.9(3) . 1_655 ?
F2 Na2 Na1 112.4(2) . 1_655 ?
O1 Na2 Na1 97.3(2) 1_545 1_655 ?
F1 Na2 Na1 56.6(2) . 1_655 ?
O2 Na2 Na1 55.5(2) 1_655 1_655 ?
F2 Na2 Na1 45.97(15) 1_655 1_655 ?
O3 Na2 Na1 46.5(2) 1_655 1_655 ?
O8 Na2 Na1 114.9(2) 1_554 1_655 ?
O5 Na2 P1 109.3(3) . . ?
F2 Na2 P1 69.9(2) . . ?
O1 Na2 P1 23.10(19) 1_545 . ?
F1 Na2 P1 143.0(3) . . ?
O2 Na2 P1 147.0(3) 1_655 . ?
F2 Na2 P1 82.57(19) 1_655 . ?
O3 Na2 P1 79.9(2) 1_655 . ?
O8 Na2 P1 74.67(19) 1_554 . ?
Na1 Na2 P1 118.79(13) 1_655 . ?
O5 Na2 P1 22.4(2) . 1_565 ?
F2 Na2 P1 78.0(2) . 1_565 ?
O1 Na2 P1 148.6(3) 1_545 1_565 ?
F1 Na2 P1 62.9(2) . 1_565 ?
O2 Na2 P1 77.1(2) 1_655 1_565 ?
F2 Na2 P1 149.6(2) 1_655 1_565 ?
O3 Na2 P1 132.9(2) 1_655 1_565 ?
O8 Na2 P1 96.4(2) 1_554 1_565 ?
Na1 Na2 P1 113.50(14) 1_655 1_565 ?
P1 Na2 P1 125.7(2) . 1_565 ?
O5 Na2 Mn1 163.7(3) . 1_545 ?
F2 Na2 Mn1 96.8(3) . 1_545 ?
O1 Na2 Mn1 34.21(19) 1_545 1_545 ?
F1 Na2 Mn1 110.9(3) . 1_545 ?
O2 Na2 Mn1 104.7(3) 1_655 1_545 ?
F2 Na2 Mn1 32.82(14) 1_655 1_545 ?
O3 Na2 Mn1 39.62(16) 1_655 1_545 ?
O8 Na2 Mn1 91.2(2) 1_554 1_545 ?
Na1 Na2 Mn1 63.08(13) 1_655 1_545 ?
P1 Na2 Mn1 56.19(13) . 1_545 ?
P1 Na2 Mn1 172.4(2) 1_565 1_545 ?
 

_refine_diff_density_max    1.118
_refine_diff_density_min   -0.729
_refine_diff_density_rms    0.129

