data_jmnj15_p2_n

_audit_update_record
;
2012-06-29 # Formatted by publCIF
;
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'F6 Mn2 Na4 O7 P2'
_chemical_formula_weight          489.78
 
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'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    p2/n
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y, z-1/2'
 
_cell_length_a                    7.788(7)
_cell_length_b                    8.104(7)
_cell_length_c                    8.134(7)
_cell_angle_alpha                 90.00
_cell_angle_beta                  97.455(14)
_cell_angle_gamma                 90.00
_cell_volume                      509.0(8)
_cell_formula_units_Z             2
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     889
_cell_measurement_theta_min       2.5
_cell_measurement_theta_max       27.5
 
_exptl_crystal_description        plate
_exptl_crystal_colour             purple
_exptl_crystal_size_max           0.01
_exptl_crystal_size_mid           0.01
_exptl_crystal_size_min           0.01
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     3.196
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              234
_exptl_absorpt_coefficient_mu     3.089
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9847
_exptl_absorpt_correction_T_max   0.9847
_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                  'Mo K\a'
_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                   2682
_diffrn_reflns_av_R_equivalents         0.072
_diffrn_reflns_av_unetI/netI            0.119
_diffrn_reflns_theta_full               27.5
_diffrn_measured_fraction_theta_max     0.993
_diffrn_measured_fraction_theta_full    0.993
_diffrn_reflns_theta_min                2.5
_diffrn_reflns_theta_max                27.5
_diffrn_reflns_limit_h_min              -10
_diffrn_reflns_limit_h_max              10
_diffrn_reflns_limit_k_min              -10
_diffrn_reflns_limit_k_max              10
_diffrn_reflns_limit_l_min              -4
_diffrn_reflns_limit_l_max              10
_diffrn_measurement_details
;
scan:
	Number of images: 113
	           Slice: -110.0000 - 3.0000
	     Image width: 1.0000
	        Exp time: 45.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -45.0000
	             Phi: 225.0000
	             XTD: 45.0478
	          2theta: -20.0686
scan:
	Number of images: 64
	           Slice: -56.0000 - 8.0000
	     Image width: 1.0000
	        Exp time: 45.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -15.0000
	             Phi: 225.0000
	             XTD: 45.0478
	          2theta: -20.0686
scan:
	Number of images: 49
	           Slice: -31.0000 - 18.0000
	     Image width: 1.0000
	        Exp time: 45.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 15.0000
	             Phi: 45.0000
	             XTD: 45.0478
	          2theta: -20.0686

;
_diffrn_orient_matrix_UB_11             -0.055483
_diffrn_orient_matrix_UB_12             0.073823
_diffrn_orient_matrix_UB_13             -0.090778
_diffrn_orient_matrix_UB_21             -0.111375
_diffrn_orient_matrix_UB_22             -0.028759
_diffrn_orient_matrix_UB_23             0.044684
_diffrn_orient_matrix_UB_31             -0.001599
_diffrn_orient_matrix_UB_32             0.106029
_diffrn_orient_matrix_UB_33             0.064256
_diffrn_orient_matrix_type              'd*Trek'

_reflns_number_total              1169
_reflns_number_gt                 768
_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)+(0.0755P)²+12.5232P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    none
_refine_ls_hydrogen_treatment     none
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          1169
_refine_ls_number_parameters      94
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1278
_refine_ls_R_factor_gt            0.0838
_refine_ls_wR_factor_ref          0.2200
_refine_ls_wR_factor_gt           0.1886
_refine_ls_goodness_of_fit_ref    0.977
_refine_ls_restrained_S_all       0.977
_refine_ls_shift/su_max           0.022
_refine_ls_shift/su_mean          0.006
 
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
O3 O 0.2501(9) 0.9911(9) 0.4377(9) 0.0079(15) Uani 1 1 d . . .
O1 O 0.2500 1.2378(12) 0.2500 0.008(2) Uiso 1 2 d S . .
O2 O 0.4748(8) 0.9220(9) 0.7539(8) 0.0056(14) Uiso 1 1 d . . .
O4 O 0.0958(9) 1.2517(9) 0.5044(9) 0.0082(15) Uani 1 1 d . . .
Mn1 Mn 0.0000 1.5000 0.5000 0.0068(5) Uani 1 2 d S . .
Mn2 Mn 0.5000 1.0000 0.5000 0.0063(5) Uani 1 2 d S . .
P1 P 0.1336(3) 1.1379(3) 0.3674(3) 0.0071(6) Uani 1 1 d . . .
Na1 Na -0.2500 1.2758(8) 0.2500 0.0134(13) Uani 1 2 d S . .
Na2 Na -0.2500 1.2531(8) -0.2500 0.0120(13) Uani 1 2 d S . .
F2 F -0.0495(7) 1.4924(7) 0.2737(7) 0.0088(12) Uani 1 1 d . . .
F3 F 0.4870(7) 1.2137(8) 0.5772(7) 0.0089(13) Uani 1 1 d . . .
F1 F -0.2191(7) 1.4097(7) 0.5204(8) 0.0110(13) Uani 1 1 d . . .
Na9 Na 0.2500 1.1838(11) 0.7500 0.0267(18) Uani 1 2 d S . .
Na10 Na 0.0000 1.5000 0.0000 0.0123(13) 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
O3 P1 1.559(7) . ?
O3 Mn2 1.948(7) . ?
O3 Na2 2.499(9) 3_575 ?
O3 Na9 2.982(9) . ?
O1 P1 1.617(6) 2 ?
O1 P1 1.617(6) . ?
O2 P1 1.523(7) 4_676 ?
O2 Mn2 2.193(7) . ?
O2 Na1 2.371(8) 3_576 ?
O2 Na9 2.748(10) . ?
O4 P1 1.505(7) . ?
O4 Mn1 2.144(7) . ?
O4 Na9 2.261(8) . ?
Mn1 F2 1.832(6) . ?
Mn1 F2 1.832(6) 3_586 ?
Mn1 F1 1.884(6) 3_586 ?
Mn1 F1 1.884(6) . ?
Mn1 O4 2.144(7) 3_586 ?
Mn1 Na1 3.194(4) . ?
Mn1 Na1 3.194(4) 3_586 ?
Mn1 Na2 3.600(4) 1_556 ?
Mn1 Na2 3.600(4) 3_585 ?
Mn1 Na9 3.670(7) 3_586 ?
Mn1 Na9 3.670(7) . ?
Mn2 F3 1.849(6) . ?
Mn2 F3 1.849(6) 3_676 ?
Mn2 O3 1.948(7) 3_676 ?
Mn2 O2 2.193(7) 3_676 ?
Mn2 Na2 3.332(4) 3_575 ?
Mn2 Na2 3.332(4) 1_656 ?
Mn2 Na9 3.342(4) 3_676 ?
Mn2 Na9 3.342(4) . ?
P1 O2 1.523(7) 4_575 ?
P1 Na9 3.149(4) . ?
P1 Na1 3.217(4) . ?
Na1 F2 2.340(8) . ?
Na1 F2 2.340(8) 2_455 ?
Na1 O2 2.371(8) 3_576 ?
Na1 O2 2.371(8) 4_575 ?
Na1 F1 2.436(7) . ?
Na1 F1 2.436(7) 2_455 ?
Na1 Mn1 3.194(4) 2_455 ?
Na1 P1 3.217(4) 2_455 ?
Na1 Na10 3.501(4) 2_455 ?
Na1 Na10 3.501(4) . ?
Na2 F1 2.296(7) 2_455 ?
Na2 F1 2.296(7) 1_554 ?
Na2 F3 2.351(6) 1_454 ?
Na2 F3 2.351(6) 2 ?
Na2 O3 2.499(9) 3_575 ?
Na2 O3 2.499(9) 4_575 ?
Na2 Na10 3.302(4) . ?
Na2 Na10 3.302(4) 2_454 ?
Na2 Mn2 3.332(4) 1_454 ?
Na2 Mn2 3.332(4) 2 ?
Na2 Mn1 3.600(4) 1_554 ?
Na2 Mn1 3.600(4) 2_455 ?
F2 Na10 2.309(6) . ?
F3 Na2 2.351(6) 1_656 ?
F3 Na10 2.409(6) 2 ?
F3 Na9 2.473(6) . ?
F1 Na10 2.293(6) 2_455 ?
F1 Na2 2.296(7) 1_556 ?
Na9 O4 2.261(8) 2_556 ?
Na9 F3 2.473(6) 2_556 ?
Na9 O2 2.748(10) 2_556 ?
Na9 O3 2.982(9) 2_556 ?
Na9 P1 3.149(4) 2_556 ?
Na9 Mn2 3.342(4) 2_556 ?
Na10 F1 2.293(6) 4_685 ?
Na10 F1 2.293(6) 2_455 ?
Na10 F2 2.309(6) 3_585 ?
Na10 F3 2.409(6) 4_585 ?
Na10 F3 2.409(6) 2 ?
Na10 Na2 3.302(4) 3_585 ?
Na10 Na1 3.501(4) 3_585 ?
Na10 Na9 3.940(6) 3_586 ?
Na10 Na9 3.940(6) 1_554 ?
 
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
P1 O3 Mn2 125.5(4) . . ?
P1 O3 Na2 115.2(4) . 3_575 ?
Mn2 O3 Na2 96.3(3) . 3_575 ?
P1 O3 Na9 81.3(3) . . ?
Mn2 O3 Na9 82.5(2) . . ?
Na2 O3 Na9 159.2(3) 3_575 . ?
P1 O1 P1 119.9(6) 2 . ?
P1 O2 Mn2 119.8(4) 4_676 . ?
P1 O2 Na1 109.4(4) 4_676 3_576 ?
Mn2 O2 Na1 109.8(3) . 3_576 ?
P1 O2 Na9 136.0(4) 4_676 . ?
Mn2 O2 Na9 84.3(2) . . ?
Na1 O2 Na9 93.1(3) 3_576 . ?
P1 O4 Mn1 131.6(4) . . ?
P1 O4 Na9 111.9(4) . . ?
Mn1 O4 Na9 112.8(4) . . ?
F2 Mn1 F2 180.000(2) . 3_586 ?
F2 Mn1 F1 90.0(3) . 3_586 ?
F2 Mn1 F1 90.0(3) 3_586 3_586 ?
F2 Mn1 F1 90.0(3) . . ?
F2 Mn1 F1 90.0(3) 3_586 . ?
F1 Mn1 F1 180.0 3_586 . ?
F2 Mn1 O4 89.3(3) . 3_586 ?
F2 Mn1 O4 90.7(3) 3_586 3_586 ?
F1 Mn1 O4 87.2(3) 3_586 3_586 ?
F1 Mn1 O4 92.8(3) . 3_586 ?
F2 Mn1 O4 90.7(3) . . ?
F2 Mn1 O4 89.3(3) 3_586 . ?
F1 Mn1 O4 92.8(3) 3_586 . ?
F1 Mn1 O4 87.2(3) . . ?
O4 Mn1 O4 180.000(2) 3_586 . ?
F2 Mn1 Na1 46.34(19) . . ?
F2 Mn1 Na1 133.66(19) 3_586 . ?
F1 Mn1 Na1 130.50(19) 3_586 . ?
F1 Mn1 Na1 49.50(19) . . ?
O4 Mn1 Na1 109.9(2) 3_586 . ?
O4 Mn1 Na1 70.1(2) . . ?
F2 Mn1 Na1 133.66(19) . 3_586 ?
F2 Mn1 Na1 46.34(19) 3_586 3_586 ?
F1 Mn1 Na1 49.50(19) 3_586 3_586 ?
F1 Mn1 Na1 130.50(19) . 3_586 ?
O4 Mn1 Na1 70.1(2) 3_586 3_586 ?
O4 Mn1 Na1 109.9(2) . 3_586 ?
Na1 Mn1 Na1 180.0 . 3_586 ?
F2 Mn1 Na2 119.34(19) . 1_556 ?
F2 Mn1 Na2 60.66(19) 3_586 1_556 ?
F1 Mn1 Na2 145.92(19) 3_586 1_556 ?
F1 Mn1 Na2 34.08(19) . 1_556 ?
O4 Mn1 Na2 108.6(2) 3_586 1_556 ?
O4 Mn1 Na2 71.4(2) . 1_556 ?
Na1 Mn1 Na2 73.36(9) . 1_556 ?
Na1 Mn1 Na2 106.64(9) 3_586 1_556 ?
F2 Mn1 Na2 60.66(19) . 3_585 ?
F2 Mn1 Na2 119.34(19) 3_586 3_585 ?
F1 Mn1 Na2 34.08(19) 3_586 3_585 ?
F1 Mn1 Na2 145.92(19) . 3_585 ?
O4 Mn1 Na2 71.4(2) 3_586 3_585 ?
O4 Mn1 Na2 108.6(2) . 3_585 ?
Na1 Mn1 Na2 106.64(9) . 3_585 ?
Na1 Mn1 Na2 73.36(9) 3_586 3_585 ?
Na2 Mn1 Na2 180.00(16) 1_556 3_585 ?
F2 Mn1 Na9 55.9(2) . 3_586 ?
F2 Mn1 Na9 124.1(2) 3_586 3_586 ?
F1 Mn1 Na9 95.8(2) 3_586 3_586 ?
F1 Mn1 Na9 84.2(2) . 3_586 ?
O4 Mn1 Na9 34.6(2) 3_586 3_586 ?
O4 Mn1 Na9 145.4(2) . 3_586 ?
Na1 Mn1 Na9 78.97(15) . 3_586 ?
Na1 Mn1 Na9 101.03(15) 3_586 3_586 ?
Na2 Mn1 Na9 114.47(9) 1_556 3_586 ?
Na2 Mn1 Na9 65.53(9) 3_585 3_586 ?
F2 Mn1 Na9 124.1(2) . . ?
F2 Mn1 Na9 55.9(2) 3_586 . ?
F1 Mn1 Na9 84.2(2) 3_586 . ?
F1 Mn1 Na9 95.8(2) . . ?
O4 Mn1 Na9 145.4(2) 3_586 . ?
O4 Mn1 Na9 34.6(2) . . ?
Na1 Mn1 Na9 101.03(15) . . ?
Na1 Mn1 Na9 78.97(15) 3_586 . ?
Na2 Mn1 Na9 65.53(9) 1_556 . ?
Na2 Mn1 Na9 114.47(9) 3_585 . ?
Na9 Mn1 Na9 180.000(1) 3_586 . ?
F3 Mn2 F3 180.000(1) . 3_676 ?
F3 Mn2 O3 88.5(3) . 3_676 ?
F3 Mn2 O3 91.5(3) 3_676 3_676 ?
F3 Mn2 O3 91.5(3) . . ?
F3 Mn2 O3 88.5(3) 3_676 . ?
O3 Mn2 O3 180.0 3_676 . ?
F3 Mn2 O2 93.7(3) . 3_676 ?
F3 Mn2 O2 86.3(3) 3_676 3_676 ?
O3 Mn2 O2 91.5(3) 3_676 3_676 ?
O3 Mn2 O2 88.5(3) . 3_676 ?
F3 Mn2 O2 86.3(3) . . ?
F3 Mn2 O2 93.7(3) 3_676 . ?
O3 Mn2 O2 88.5(3) 3_676 . ?
O3 Mn2 O2 91.5(3) . . ?
O2 Mn2 O2 180.000(1) 3_676 . ?
F3 Mn2 Na2 136.89(19) . 3_575 ?
F3 Mn2 Na2 43.11(19) 3_676 3_575 ?
O3 Mn2 Na2 131.8(2) 3_676 3_575 ?
O3 Mn2 Na2 48.2(2) . 3_575 ?
O2 Mn2 Na2 73.69(19) 3_676 3_575 ?
O2 Mn2 Na2 106.31(19) . 3_575 ?
F3 Mn2 Na2 43.11(19) . 1_656 ?
F3 Mn2 Na2 136.89(19) 3_676 1_656 ?
O3 Mn2 Na2 48.2(2) 3_676 1_656 ?
O3 Mn2 Na2 131.8(2) . 1_656 ?
O2 Mn2 Na2 106.31(19) 3_676 1_656 ?
O2 Mn2 Na2 73.69(19) . 1_656 ?
Na2 Mn2 Na2 180.0 3_575 1_656 ?
F3 Mn2 Na9 133.3(2) . 3_676 ?
F3 Mn2 Na9 46.7(2) 3_676 3_676 ?
O3 Mn2 Na9 62.2(2) 3_676 3_676 ?
O3 Mn2 Na9 117.8(2) . 3_676 ?
O2 Mn2 Na9 54.9(2) 3_676 3_676 ?
O2 Mn2 Na9 125.1(2) . 3_676 ?
Na2 Mn2 Na9 72.24(10) 3_575 3_676 ?
Na2 Mn2 Na9 107.76(10) 1_656 3_676 ?
F3 Mn2 Na9 46.7(2) . . ?
F3 Mn2 Na9 133.3(2) 3_676 . ?
O3 Mn2 Na9 117.8(2) 3_676 . ?
O3 Mn2 Na9 62.2(2) . . ?
O2 Mn2 Na9 125.1(2) 3_676 . ?
O2 Mn2 Na9 54.9(2) . . ?
Na2 Mn2 Na9 107.76(10) 3_575 . ?
Na2 Mn2 Na9 72.24(10) 1_656 . ?
Na9 Mn2 Na9 180.000(1) 3_676 . ?
O4 P1 O2 115.0(4) . 4_575 ?
O4 P1 O3 110.9(4) . . ?
O2 P1 O3 111.5(4) 4_575 . ?
O4 P1 O1 108.0(4) . . ?
O2 P1 O1 106.0(3) 4_575 . ?
O3 P1 O1 104.8(4) . . ?
O4 P1 Na9 41.8(3) . . ?
O2 P1 Na9 138.0(3) 4_575 . ?
O3 P1 Na9 69.4(3) . . ?
O1 P1 Na9 114.4(2) . . ?
O4 P1 Na1 75.1(3) . . ?
O2 P1 Na1 44.0(3) 4_575 . ?
O3 P1 Na1 148.0(3) . . ?
O1 P1 Na1 102.8(2) . . ?
Na9 P1 Na1 112.92(11) . . ?
F2 Na1 F2 82.8(4) . 2_455 ?
F2 Na1 O2 172.6(3) . 3_576 ?
F2 Na1 O2 91.3(2) 2_455 3_576 ?
F2 Na1 O2 91.3(2) . 4_575 ?
F2 Na1 O2 172.6(3) 2_455 4_575 ?
O2 Na1 O2 94.9(4) 3_576 4_575 ?
F2 Na1 F1 66.7(2) . . ?
F2 Na1 F1 74.2(2) 2_455 . ?
O2 Na1 F1 107.4(2) 3_576 . ?
O2 Na1 F1 107.6(2) 4_575 . ?
F2 Na1 F1 74.2(2) . 2_455 ?
F2 Na1 F1 66.7(2) 2_455 2_455 ?
O2 Na1 F1 107.6(2) 3_576 2_455 ?
O2 Na1 F1 107.4(2) 4_575 2_455 ?
F1 Na1 F1 127.1(4) . 2_455 ?
F2 Na1 Mn1 34.49(15) . . ?
F2 Na1 Mn1 88.3(2) 2_455 . ?
O2 Na1 Mn1 141.38(17) 3_576 . ?
O2 Na1 Mn1 89.31(17) 4_575 . ?
F1 Na1 Mn1 36.01(15) . . ?
F1 Na1 Mn1 107.6(2) 2_455 . ?
F2 Na1 Mn1 88.3(2) . 2_455 ?
F2 Na1 Mn1 34.49(15) 2_455 2_455 ?
O2 Na1 Mn1 89.31(17) 3_576 2_455 ?
O2 Na1 Mn1 141.38(17) 4_575 2_455 ?
F1 Na1 Mn1 107.6(2) . 2_455 ?
F1 Na1 Mn1 36.01(14) 2_455 2_455 ?
Mn1 Na1 Mn1 110.7(2) . 2_455 ?
F2 Na1 P1 150.4(3) . 2_455 ?
F2 Na1 P1 69.63(16) 2_455 2_455 ?
O2 Na1 P1 26.52(17) 3_576 2_455 ?
O2 Na1 P1 115.1(3) 4_575 2_455 ?
F1 Na1 P1 113.70(14) . 2_455 ?
F1 Na1 P1 84.70(15) 2_455 2_455 ?
Mn1 Na1 P1 148.51(10) . 2_455 ?
Mn1 Na1 P1 62.79(7) 2_455 2_455 ?
F2 Na1 P1 69.63(16) . . ?
F2 Na1 P1 150.4(3) 2_455 . ?
O2 Na1 P1 115.1(3) 3_576 . ?
O2 Na1 P1 26.52(17) 4_575 . ?
F1 Na1 P1 84.70(15) . . ?
F1 Na1 P1 113.70(14) 2_455 . ?
Mn1 Na1 P1 62.79(7) . . ?
Mn1 Na1 P1 148.51(10) 2_455 . ?
P1 Na1 P1 139.3(2) 2_455 . ?
F2 Na1 Na10 88.8(2) . 2_455 ?
F2 Na1 Na10 40.82(15) 2_455 2_455 ?
O2 Na1 Na10 83.88(18) 3_576 2_455 ?
O2 Na1 Na10 143.95(17) 4_575 2_455 ?
F1 Na1 Na10 40.69(15) . 2_455 ?
F1 Na1 Na10 107.2(2) 2_455 2_455 ?
Mn1 Na1 Na10 70.97(10) . 2_455 ?
Mn1 Na1 Na10 74.66(11) 2_455 2_455 ?
P1 Na1 Na10 77.74(7) 2_455 2_455 ?
P1 Na1 Na10 124.97(8) . 2_455 ?
F2 Na1 Na10 40.82(15) . . ?
F2 Na1 Na10 88.8(2) 2_455 . ?
O2 Na1 Na10 143.95(17) 3_576 . ?
O2 Na1 Na10 83.88(18) 4_575 . ?
F1 Na1 Na10 107.2(2) . . ?
F1 Na1 Na10 40.69(15) 2_455 . ?
Mn1 Na1 Na10 74.66(11) . . ?
Mn1 Na1 Na10 70.97(10) 2_455 . ?
P1 Na1 Na10 124.97(8) 2_455 . ?
P1 Na1 Na10 77.74(7) . . ?
Na10 Na1 Na10 117.47(19) 2_455 . ?
F1 Na2 F1 112.9(4) 2_455 1_554 ?
F1 Na2 F3 112.7(2) 2_455 1_454 ?
F1 Na2 F3 76.3(2) 1_554 1_454 ?
F1 Na2 F3 76.3(2) 2_455 2 ?
F1 Na2 F3 112.7(2) 1_554 2 ?
F3 Na2 F3 164.4(4) 1_454 2 ?
F1 Na2 O3 160.5(3) 2_455 3_575 ?
F1 Na2 O3 86.1(2) 1_554 3_575 ?
F3 Na2 O3 66.2(2) 1_454 3_575 ?
F3 Na2 O3 100.9(3) 2 3_575 ?
F1 Na2 O3 86.1(2) 2_455 4_575 ?
F1 Na2 O3 160.5(3) 1_554 4_575 ?
F3 Na2 O3 100.9(3) 1_454 4_575 ?
F3 Na2 O3 66.2(2) 2 4_575 ?
O3 Na2 O3 75.3(4) 3_575 4_575 ?
F1 Na2 Na10 43.94(16) 2_455 . ?
F1 Na2 Na10 92.9(2) 1_554 . ?
F3 Na2 Na10 148.1(3) 1_454 . ?
F3 Na2 Na10 46.80(16) 2 . ?
O3 Na2 Na10 144.03(17) 3_575 . ?
O3 Na2 Na10 98.64(17) 4_575 . ?
F1 Na2 Na10 92.9(2) 2_455 2_454 ?
F1 Na2 Na10 43.94(16) 1_554 2_454 ?
F3 Na2 Na10 46.80(16) 1_454 2_454 ?
F3 Na2 Na10 148.1(3) 2 2_454 ?
O3 Na2 Na10 98.64(17) 3_575 2_454 ?
O3 Na2 Na10 144.03(17) 4_575 2_454 ?
Na10 Na2 Na10 105.40(18) . 2_454 ?
F1 Na2 Mn2 136.20(15) 2_455 1_454 ?
F1 Na2 Mn2 87.61(16) 1_554 1_454 ?
F3 Na2 Mn2 32.52(16) 1_454 1_454 ?
F3 Na2 Mn2 132.5(3) 2 1_454 ?
O3 Na2 Mn2 35.53(16) 3_575 1_454 ?
O3 Na2 Mn2 80.7(2) 4_575 1_454 ?
Na10 Na2 Mn2 179.31(17) . 1_454 ?
Na10 Na2 Mn2 75.28(6) 2_454 1_454 ?
F1 Na2 Mn2 87.61(17) 2_455 2 ?
F1 Na2 Mn2 136.20(15) 1_554 2 ?
F3 Na2 Mn2 132.5(3) 1_454 2 ?
F3 Na2 Mn2 32.52(16) 2 2 ?
O3 Na2 Mn2 80.7(2) 3_575 2 ?
O3 Na2 Mn2 35.53(16) 4_575 2 ?
Na10 Na2 Mn2 75.28(6) . 2 ?
Na10 Na2 Mn2 179.31(17) 2_454 2 ?
Mn2 Na2 Mn2 104.03(18) 1_454 2 ?
F1 Na2 Mn1 105.9(2) 2_455 1_554 ?
F1 Na2 Mn1 27.36(15) 1_554 1_554 ?
F3 Na2 Mn1 103.34(18) 1_454 1_554 ?
F3 Na2 Mn1 85.42(17) 2 1_554 ?
O3 Na2 Mn1 93.00(17) 3_575 1_554 ?
O3 Na2 Mn1 145.89(18) 4_575 1_554 ?
Na10 Na2 Mn1 72.07(10) . 1_554 ?
Na10 Na2 Mn1 68.55(10) 2_454 1_554 ?
Mn2 Na2 Mn1 108.27(6) 1_454 1_554 ?
Mn2 Na2 Mn1 111.76(6) 2 1_554 ?
F1 Na2 Mn1 27.36(15) 2_455 2_455 ?
F1 Na2 Mn1 105.9(2) 1_554 2_455 ?
F3 Na2 Mn1 85.42(17) 1_454 2_455 ?
F3 Na2 Mn1 103.34(18) 2 2_455 ?
O3 Na2 Mn1 145.89(18) 3_575 2_455 ?
O3 Na2 Mn1 93.00(17) 4_575 2_455 ?
Na10 Na2 Mn1 68.55(10) . 2_455 ?
Na10 Na2 Mn1 72.07(10) 2_454 2_455 ?
Mn2 Na2 Mn1 111.76(6) 1_454 2_455 ?
Mn2 Na2 Mn1 108.27(6) 2 2_455 ?
Mn1 Na2 Mn1 112.46(17) 1_554 2_455 ?
Mn1 F2 Na10 158.1(3) . . ?
Mn1 F2 Na1 99.2(2) . . ?
Na10 F2 Na1 97.7(2) . . ?
Mn2 F3 Na2 104.4(3) . 1_656 ?
Mn2 F3 Na10 143.9(3) . 2 ?
Na2 F3 Na10 87.8(2) 1_656 2 ?
Mn2 F3 Na9 100.3(3) . . ?
Na2 F3 Na9 109.3(2) 1_656 . ?
Na10 F3 Na9 107.6(3) 2 . ?
Mn1 F1 Na10 137.4(3) . 2_455 ?
Mn1 F1 Na2 118.6(3) . 1_556 ?
Na10 F1 Na2 92.0(2) 2_455 1_556 ?
Mn1 F1 Na1 94.5(2) . . ?
Na10 F1 Na1 95.5(2) 2_455 . ?
Na2 F1 Na1 118.7(3) 1_556 . ?
O4 Na9 O4 151.8(6) 2_556 . ?
O4 Na9 F3 79.9(2) 2_556 2_556 ?
O4 Na9 F3 97.4(3) . 2_556 ?
O4 Na9 F3 97.4(3) 2_556 . ?
O4 Na9 F3 79.9(2) . . ?
F3 Na9 F3 168.7(5) 2_556 . ?
O4 Na9 O2 117.6(3) 2_556 2_556 ?
O4 Na9 O2 85.0(3) . 2_556 ?
F3 Na9 O2 64.0(2) 2_556 2_556 ?
F3 Na9 O2 126.2(3) . 2_556 ?
O4 Na9 O2 85.0(3) 2_556 . ?
O4 Na9 O2 117.6(3) . . ?
F3 Na9 O2 126.2(3) 2_556 . ?
F3 Na9 O2 64.0(2) . . ?
O2 Na9 O2 79.0(4) 2_556 . ?
O4 Na9 O3 145.2(3) 2_556 . ?
O4 Na9 O3 55.5(2) . . ?
F3 Na9 O3 128.2(3) 2_556 . ?
F3 Na9 O3 59.0(2) . . ?
O2 Na9 O3 69.9(3) 2_556 . ?
O2 Na9 O3 62.3(2) . . ?
O4 Na9 O3 55.5(2) 2_556 2_556 ?
O4 Na9 O3 145.2(3) . 2_556 ?
F3 Na9 O3 59.0(2) 2_556 2_556 ?
F3 Na9 O3 128.2(3) . 2_556 ?
O2 Na9 O3 62.3(2) 2_556 2_556 ?
O2 Na9 O3 69.9(3) . 2_556 ?
O3 Na9 O3 116.9(4) . 2_556 ?
O4 Na9 P1 162.5(2) 2_556 . ?
O4 Na9 P1 26.34(19) . . ?
F3 Na9 P1 115.67(15) 2_556 . ?
F3 Na9 P1 65.80(15) . . ?
O2 Na9 P1 78.23(19) 2_556 . ?
O2 Na9 P1 91.2(2) . . ?
O3 Na9 P1 29.30(14) . . ?
O3 Na9 P1 138.4(3) 2_556 . ?
O4 Na9 P1 26.34(19) 2_556 2_556 ?
O4 Na9 P1 162.5(2) . 2_556 ?
F3 Na9 P1 65.80(15) 2_556 2_556 ?
F3 Na9 P1 115.67(15) . 2_556 ?
O2 Na9 P1 91.2(2) 2_556 2_556 ?
O2 Na9 P1 78.23(19) . 2_556 ?
O3 Na9 P1 138.4(3) . 2_556 ?
O3 Na9 P1 29.30(14) 2_556 2_556 ?
P1 Na9 P1 166.4(3) . 2_556 ?
O4 Na9 Mn2 111.2(2) 2_556 . ?
O4 Na9 Mn2 81.7(2) . . ?
F3 Na9 Mn2 157.9(4) 2_556 . ?
F3 Na9 Mn2 32.99(16) . . ?
O2 Na9 Mn2 94.0(3) 2_556 . ?
O2 Na9 Mn2 40.76(16) . . ?
O3 Na9 Mn2 35.30(14) . . ?
O3 Na9 Mn2 110.5(3) 2_556 . ?
P1 Na9 Mn2 57.43(8) . . ?
P1 Na9 Mn2 115.66(16) 2_556 . ?
O4 Na9 Mn2 81.7(2) 2_556 2_556 ?
O4 Na9 Mn2 111.2(2) . 2_556 ?
F3 Na9 Mn2 32.99(16) 2_556 2_556 ?
F3 Na9 Mn2 157.9(4) . 2_556 ?
O2 Na9 Mn2 40.76(16) 2_556 2_556 ?
O2 Na9 Mn2 94.0(3) . 2_556 ?
O3 Na9 Mn2 110.5(3) . 2_556 ?
O3 Na9 Mn2 35.30(14) 2_556 2_556 ?
P1 Na9 Mn2 115.66(16) . 2_556 ?
P1 Na9 Mn2 57.43(8) 2_556 2_556 ?
Mn2 Na9 Mn2 127.1(3) . 2_556 ?
F1 Na10 F1 180.0 4_685 2_455 ?
F1 Na10 F2 77.5(2) 4_685 3_585 ?
F1 Na10 F2 102.5(2) 2_455 3_585 ?
F1 Na10 F2 102.5(2) 4_685 . ?
F1 Na10 F2 77.5(2) 2_455 . ?
F2 Na10 F2 180.000(1) 3_585 . ?
F1 Na10 F3 75.3(2) 4_685 4_585 ?
F1 Na10 F3 104.7(2) 2_455 4_585 ?
F2 Na10 F3 104.1(2) 3_585 4_585 ?
F2 Na10 F3 75.9(2) . 4_585 ?
F1 Na10 F3 104.7(2) 4_685 2 ?
F1 Na10 F3 75.3(2) 2_455 2 ?
F2 Na10 F3 75.9(2) 3_585 2 ?
F2 Na10 F3 104.1(2) . 2 ?
F3 Na10 F3 180.000(1) 4_585 2 ?
F1 Na10 Na2 135.97(16) 4_685 . ?
F1 Na10 Na2 44.03(16) 2_455 . ?
F2 Na10 Na2 65.25(15) 3_585 . ?
F2 Na10 Na2 114.75(15) . . ?
F3 Na10 Na2 134.64(16) 4_585 . ?
F3 Na10 Na2 45.36(16) 2 . ?
F1 Na10 Na2 44.03(16) 4_685 3_585 ?
F1 Na10 Na2 135.97(16) 2_455 3_585 ?
F2 Na10 Na2 114.75(15) 3_585 3_585 ?
F2 Na10 Na2 65.25(15) . 3_585 ?
F3 Na10 Na2 45.36(16) 4_585 3_585 ?
F3 Na10 Na2 134.64(16) 2 3_585 ?
Na2 Na10 Na2 180.0 . 3_585 ?
F1 Na10 Na1 136.16(16) 4_685 . ?
F1 Na10 Na1 43.84(16) 2_455 . ?
F2 Na10 Na1 138.50(16) 3_585 . ?
F2 Na10 Na1 41.50(16) . . ?
F3 Na10 Na1 107.65(18) 4_585 . ?
F3 Na10 Na1 72.35(17) 2 . ?
Na2 Na10 Na1 73.46(9) . . ?
Na2 Na10 Na1 106.54(9) 3_585 . ?
F1 Na10 Na1 43.84(16) 4_685 3_585 ?
F1 Na10 Na1 136.16(16) 2_455 3_585 ?
F2 Na10 Na1 41.50(16) 3_585 3_585 ?
F2 Na10 Na1 138.50(16) . 3_585 ?
F3 Na10 Na1 72.35(17) 4_585 3_585 ?
F3 Na10 Na1 107.65(17) 2 3_585 ?
Na2 Na10 Na1 106.54(9) . 3_585 ?
Na2 Na10 Na1 73.46(9) 3_585 3_585 ?
Na1 Na10 Na1 180.0 . 3_585 ?
F1 Na10 Na9 106.61(17) 4_685 3_586 ?
F1 Na10 Na9 73.39(17) 2_455 3_586 ?
F2 Na10 Na9 129.47(16) 3_585 3_586 ?
F2 Na10 Na9 50.53(16) . 3_586 ?
F3 Na10 Na9 36.75(17) 4_585 3_586 ?
F3 Na10 Na9 143.25(17) 2 3_586 ?
Na2 Na10 Na9 114.87(9) . 3_586 ?
Na2 Na10 Na9 65.13(9) 3_585 3_586 ?
Na1 Na10 Na9 71.84(15) . 3_586 ?
Na1 Na10 Na9 108.16(15) 3_585 3_586 ?
F1 Na10 Na9 73.39(17) 4_685 1_554 ?
F1 Na10 Na9 106.61(17) 2_455 1_554 ?
F2 Na10 Na9 50.53(16) 3_585 1_554 ?
F2 Na10 Na9 129.47(16) . 1_554 ?
F3 Na10 Na9 143.25(17) 4_585 1_554 ?
F3 Na10 Na9 36.75(17) 2 1_554 ?
Na2 Na10 Na9 65.13(9) . 1_554 ?
Na2 Na10 Na9 114.87(9) 3_585 1_554 ?
Na1 Na10 Na9 108.16(15) . 1_554 ?
Na1 Na10 Na9 71.84(15) 3_585 1_554 ?
Na9 Na10 Na9 180.0 3_586 1_554 ?
 
_refine_diff_density_max    1.843
_refine_diff_density_min   -1.283
_refine_diff_density_rms    0.289

