#------------------------------------------------------------------------------
#$Date: 2024-05-03 00:37:10 +0200 (Fri 03 de May de 2024) $
#$Revision: 291463 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/85/7248574.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7248574
loop_
_publ_author_name
'Luo, Qi'
'Li, Ningxia'
'Zhao, Zhiying'
'Cui, Meiyan'
'He, Zhangzhen'
_publ_section_title
;
 Synthesis and magnetic properties of two fluorophosphates K2Mn(PO3F)F3
 and Na2Mn(HPO4)F3 with a S = 2 uniform spin chain structure
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D4CE00180J
_journal_year                    2024
_chemical_formula_moiety         'F3 H Mn Na2 O4 P'
_chemical_formula_sum            'F3 H Mn Na2 O4 P'
_chemical_formula_weight         253.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-21
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-03-21 deposited with the CCDC.	2024-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.673(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.6785(3)
_cell_length_b                   7.7011(3)
_cell_length_c                   6.8171(4)
_cell_measurement_reflns_used    2086
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      30.0680
_cell_measurement_theta_min      3.1540
_cell_volume                     280.72(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  49.00   0.50    0.07    --   10.12 -99.00 120.00  128
  2  ω    -69.00  14.00   0.50    0.07    --   10.12 -21.00 169.00  166
  3  ω    -60.00 -32.00   0.50    0.07    --   10.12 -77.00  30.00   56
  4  ω      4.00  37.00   0.50    0.07    --   10.12 -77.00  30.00   66
  5  ω    -18.00  41.00   0.50    0.07    --   10.12 -99.00 -90.00  118
  6  ω    -18.00  28.00   0.50    0.07    --   -9.26 -99.00-180.00   92
  7  ω    -26.00  45.00   0.50    0.07    --   -9.26  21.00 -24.00  142
  8  ω    -12.00  29.00   0.50    0.07    --   -9.26 -99.00  30.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1319873000
_diffrn_orient_matrix_UB_12      -0.0088442000
_diffrn_orient_matrix_UB_13      -0.0332722000
_diffrn_orient_matrix_UB_21      -0.0014945000
_diffrn_orient_matrix_UB_22      -0.0231273000
_diffrn_orient_matrix_UB_23      -0.1011621000
_diffrn_orient_matrix_UB_31      0.0135359000
_diffrn_orient_matrix_UB_32      -0.0886706000
_diffrn_orient_matrix_UB_33      0.0296099000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3512
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.193
_diffrn_reflns_theta_min         3.174
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.812
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.91a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.004
_exptl_crystal_description       block
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0232P)²+0.2586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0593
_reflns_Friedel_coverage         0.000
_reflns_number_gt                701
_reflns_number_total             764
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00180j2.cif
_cod_data_source_block           Na2Mn
_cod_database_code               7248574
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Na Mn P O F'
_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.
;
_shelx_estimated_absorpt_t_max   0.766
_shelx_estimated_absorpt_t_min   0.603
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.811
_oxdiff_exptl_absorpt_empirical_full_min 0.691
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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
Mn1 Mn 0.500000 0.500000 0.000000 0.00417(14) Uani 1 2 d S . P . .
P1 P 0.50148(14) 0.750000 0.37270(11) 0.00457(17) Uani 1 2 d S T P . .
Na2 Na 1.000000 0.500000 0.500000 0.0094(3) Uani 1 2 d S . P . .
Na1 Na 0.0476(2) 0.250000 0.0888(2) 0.0130(3) Uani 1 2 d S T P . .
F1 F 0.4533(3) 0.250000 0.1045(2) 0.0070(3) Uani 1 2 d S T P . .
F2 F 0.8412(2) 0.49281(14) 0.14743(19) 0.0091(3) Uani 1 1 d . . . . .
O1 O 0.7653(4) 0.750000 0.5209(3) 0.0074(4) Uani 1 2 d S T P . .
O2 O 0.3099(4) 0.750000 0.4984(3) 0.0062(4) Uani 1 2 d S T P . .
O3 O 0.4304(3) 0.58721(17) 0.2347(2) 0.0079(3) Uani 1 1 d . . . . .
H1 H 0.397(8) 0.750000 0.624(6) 0.024(11) Uiso 1 2 d S . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 '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'
Mn Mn 0.3368 0.7283 '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'
O O 0.0106 0.0060 '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'
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
Na2 Mn1 Na2 180.0 1_454 . ?
Na1 Mn1 Na2 121.76(2) 3_565 . ?
Na1 Mn1 Na2 121.76(2) 1_655 1_454 ?
Na1 Mn1 Na2 103.32(2) . . ?
Na1 Mn1 Na2 58.24(2) 1_655 . ?
Na1 Mn1 Na2 103.32(2) 3_665 1_454 ?
Na1 Mn1 Na2 76.68(2) 3_665 . ?
Na1 Mn1 Na2 76.68(2) . 1_454 ?
Na1 Mn1 Na2 58.24(2) 3_565 1_454 ?
Na1 Mn1 Na1 180.0 3_665 . ?
Na1 Mn1 Na1 70.553(11) . 3_565 ?
Na1 Mn1 Na1 109.447(11) 3_665 3_565 ?
Na1 Mn1 Na1 180.0 3_565 1_655 ?
Na1 Mn1 Na1 109.447(11) . 1_655 ?
Na1 Mn1 Na1 70.553(10) 3_665 1_655 ?
F1 Mn1 Na2 99.81(4) . 1_454 ?
F1 Mn1 Na2 80.19(4) . . ?
F1 Mn1 Na2 80.19(4) 3_665 1_454 ?
F1 Mn1 Na2 99.81(4) 3_665 . ?
F1 Mn1 Na1 40.23(5) 3_665 3_665 ?
F1 Mn1 Na1 139.77(5) . 3_665 ?
F1 Mn1 Na1 110.69(5) 3_665 1_655 ?
F1 Mn1 Na1 69.31(5) . 1_655 ?
F1 Mn1 Na1 139.77(5) 3_665 . ?
F1 Mn1 Na1 69.31(5) 3_665 3_565 ?
F1 Mn1 Na1 110.69(5) . 3_565 ?
F1 Mn1 Na1 40.23(5) . . ?
F1 Mn1 F1 180.0 . 3_665 ?
F2 Mn1 Na2 148.37(4) . 1_454 ?
F2 Mn1 Na2 31.63(4) 3_665 1_454 ?
F2 Mn1 Na2 148.37(4) 3_665 . ?
F2 Mn1 Na2 31.63(4) . . ?
F2 Mn1 Na1 53.47(4) . 3_665 ?
F2 Mn1 Na1 143.72(4) 3_665 1_655 ?
F2 Mn1 Na1 143.72(4) . 3_565 ?
F2 Mn1 Na1 126.53(4) 3_665 3_665 ?
F2 Mn1 Na1 36.28(4) . 1_655 ?
F2 Mn1 Na1 53.47(4) 3_665 . ?
F2 Mn1 Na1 36.28(4) 3_665 3_565 ?
F2 Mn1 Na1 126.53(4) . . ?
F2 Mn1 F1 89.02(6) . 3_665 ?
F2 Mn1 F1 89.03(6) 3_665 . ?
F2 Mn1 F1 90.98(6) . . ?
F2 Mn1 F1 90.97(6) 3_665 3_665 ?
F2 Mn1 F2 180.0 3_665 . ?
F2 Mn1 O3 91.71(6) 3_665 3_665 ?
F2 Mn1 O3 88.29(6) 3_665 . ?
F2 Mn1 O3 91.71(6) . . ?
F2 Mn1 O3 88.29(6) . 3_665 ?
O3 Mn1 Na2 61.74(4) 3_665 1_454 ?
O3 Mn1 Na2 118.26(4) . 1_454 ?
O3 Mn1 Na2 118.26(4) 3_665 . ?
O3 Mn1 Na2 61.74(4) . . ?
O3 Mn1 Na1 61.95(5) . 3_565 ?
O3 Mn1 Na1 118.05(5) . 1_655 ?
O3 Mn1 Na1 70.61(5) . . ?
O3 Mn1 Na1 70.61(5) 3_665 3_665 ?
O3 Mn1 Na1 109.39(5) 3_665 . ?
O3 Mn1 Na1 118.05(5) 3_665 3_565 ?
O3 Mn1 Na1 61.95(5) 3_665 1_655 ?
O3 Mn1 Na1 109.39(5) . 3_665 ?
O3 Mn1 F1 92.72(6) . 3_665 ?
O3 Mn1 F1 87.28(6) . . ?
O3 Mn1 F1 87.28(6) 3_665 3_665 ?
O3 Mn1 F1 92.72(6) 3_665 . ?
O3 Mn1 O3 180.0 . 3_665 ?
Na2 P1 Na2 71.650(15) 2_756 . ?
O1 P1 Na2 41.06(4) . . ?
O1 P1 Na2 41.06(4) . 2_756 ?
O1 P1 O2 110.21(11) . . ?
O1 P1 O3 114.17(7) . 4_575 ?
O1 P1 O3 114.17(7) . . ?
O2 P1 Na2 122.70(6) . . ?
O2 P1 Na2 122.70(6) . 2_756 ?
O3 P1 Na2 131.60(7) . 2_756 ?
O3 P1 Na2 131.60(7) 4_575 . ?
O3 P1 Na2 73.11(6) 4_575 2_756 ?
O3 P1 Na2 73.11(6) . . ?
O3 P1 O2 104.05(7) 4_575 . ?
O3 P1 O2 104.05(7) . . ?
O3 P1 O3 109.25(11) 4_575 . ?
Mn1 Na2 Mn1 180.0 1_656 . ?
P1 Na2 Mn1 54.573(12) . . ?
P1 Na2 Mn1 125.427(12) . 1_656 ?
P1 Na2 Mn1 125.426(12) 3_766 . ?
P1 Na2 Mn1 54.574(12) 3_766 1_656 ?
P1 Na2 P1 180.0 . 3_766 ?
P1 Na2 Na1 66.17(2) . 3_666 ?
P1 Na2 Na1 66.17(2) 3_766 1_655 ?
P1 Na2 Na1 113.83(2) . 1_655 ?
P1 Na2 Na1 113.83(2) 3_766 3_666 ?
Na1 Na2 Mn1 120.50(2) 1_655 1_656 ?
Na1 Na2 Mn1 59.50(2) 1_655 . ?
Na1 Na2 Mn1 120.50(2) 3_666 . ?
Na1 Na2 Mn1 59.50(2) 3_666 1_656 ?
Na1 Na2 Na1 180.0 3_666 1_655 ?
F2 Na2 Mn1 154.51(3) . 1_656 ?
F2 Na2 Mn1 154.51(3) 3_766 . ?
F2 Na2 Mn1 25.49(3) . . ?
F2 Na2 Mn1 25.49(3) 3_766 1_656 ?
F2 Na2 P1 105.38(3) . 3_766 ?
F2 Na2 P1 105.38(3) 3_766 . ?
F2 Na2 P1 74.62(3) 3_766 3_766 ?
F2 Na2 P1 74.62(3) . . ?
F2 Na2 Na1 40.91(3) 3_766 3_666 ?
F2 Na2 Na1 139.09(3) 3_766 1_655 ?
F2 Na2 Na1 40.91(3) . 1_655 ?
F2 Na2 Na1 139.09(3) . 3_666 ?
F2 Na2 F2 180.0 3_766 . ?
F2 Na2 O1 86.98(6) 3_766 . ?
F2 Na2 O1 86.98(6) . 3_766 ?
F2 Na2 O1 93.02(6) . . ?
F2 Na2 O1 93.02(6) 3_766 3_766 ?
F2 Na2 O2 92.38(5) . 1_655 ?
F2 Na2 O2 87.62(5) 3_766 1_655 ?
F2 Na2 O2 87.62(5) . 3_666 ?
F2 Na2 O2 92.38(5) 3_766 3_666 ?
O1 Na2 Mn1 77.21(5) . . ?
O1 Na2 Mn1 102.79(5) . 1_656 ?
O1 Na2 Mn1 77.21(5) 3_766 1_656 ?
O1 Na2 Mn1 102.79(5) 3_766 . ?
O1 Na2 P1 155.50(5) 3_766 . ?
O1 Na2 P1 155.50(5) . 3_766 ?
O1 Na2 P1 24.50(5) 3_766 3_766 ?
O1 Na2 P1 24.50(5) . . ?
O1 Na2 Na1 46.08(5) . 3_666 ?
O1 Na2 Na1 133.92(5) 3_766 3_666 ?
O1 Na2 Na1 133.92(5) . 1_655 ?
O1 Na2 Na1 46.08(5) 3_766 1_655 ?
O1 Na2 O1 180.0 . 3_766 ?
O1 Na2 O2 78.18(5) 3_766 3_666 ?
O1 Na2 O2 78.17(5) . 1_655 ?
O1 Na2 O2 101.82(5) . 3_666 ?
O1 Na2 O2 101.82(5) 3_766 1_655 ?
O2 Na2 Mn1 108.15(4) 3_666 1_656 ?
O2 Na2 Mn1 71.85(4) 3_666 . ?
O2 Na2 Mn1 71.85(4) 1_655 1_656 ?
O2 Na2 Mn1 108.15(4) 1_655 . ?
O2 Na2 P1 95.09(3) 3_666 3_766 ?
O2 Na2 P1 95.09(3) 1_655 . ?
O2 Na2 P1 84.91(3) 3_666 . ?
O2 Na2 P1 84.91(3) 1_655 3_766 ?
O2 Na2 Na1 80.27(4) 3_666 1_655 ?
O2 Na2 Na1 80.27(4) 1_655 3_666 ?
O2 Na2 Na1 99.73(4) 1_655 1_655 ?
O2 Na2 Na1 99.73(4) 3_666 3_666 ?
O2 Na2 O2 180.0 3_666 1_655 ?
Mn1 Na1 Mn1 109.447(11) . 1_455 ?
Mn1 Na1 Mn1 161.09(4) . 2_545 ?
Mn1 Na1 Mn1 66.06(2) 2_545 1_455 ?
Mn1 Na1 Mn1 68.45(2) . 2_645 ?
Mn1 Na1 Mn1 161.09(4) 2_645 1_455 ?
Mn1 Na1 Mn1 109.447(11) 2_645 2_545 ?
Mn1 Na1 Na2 135.96(4) 2_645 1_455 ?
Mn1 Na1 Na2 95.598(18) . 1_455 ?
Mn1 Na1 Na2 135.96(4) . 2_646 ?
Mn1 Na1 Na2 95.598(18) 2_645 2_646 ?
Na2 Na1 Mn1 97.85(3) 2_646 1_455 ?
Na2 Na1 Mn1 97.85(3) 1_455 2_545 ?
Na2 Na1 Mn1 62.258(17) 1_455 1_455 ?
Na2 Na1 Mn1 62.258(17) 2_646 2_545 ?
Na2 Na1 Na2 67.06(2) 1_455 2_646 ?
F1 Na1 Mn1 146.005(18) . 2_545 ?
F1 Na1 Mn1 36.706(19) . . ?
F1 Na1 Mn1 36.706(19) . 2_645 ?
F1 Na1 Mn1 146.005(18) . 1_455 ?
F1 Na1 Na2 108.32(5) . 1_455 ?
F1 Na1 Na2 108.32(5) . 2_646 ?
F1 Na1 F2 66.38(4) . 3_665 ?
F1 Na1 F2 66.38(4) . 2_645 ?
F1 Na1 F2 123.87(4) . 1_455 ?
F1 Na1 F2 123.87(4) . 4_465 ?
F1 Na1 O1 83.64(7) . 3_666 ?
F2 Na1 Mn1 82.51(3) 2_645 2_545 ?
F2 Na1 Mn1 88.16(4) 2_645 . ?
F2 Na1 Mn1 82.51(3) 3_665 1_455 ?
F2 Na1 Mn1 90.12(5) 4_465 1_455 ?
F2 Na1 Mn1 28.42(3) 1_455 1_455 ?
F2 Na1 Mn1 160.00(5) 1_455 2_645 ?
F2 Na1 Mn1 32.82(3) 3_665 . ?
F2 Na1 Mn1 88.16(4) 3_665 2_645 ?
F2 Na1 Mn1 32.82(3) 2_645 2_645 ?
F2 Na1 Mn1 130.77(5) 2_645 1_455 ?
F2 Na1 Mn1 28.42(3) 4_465 2_545 ?
F2 Na1 Mn1 91.72(3) 1_455 . ?
F2 Na1 Mn1 90.12(5) 1_455 2_545 ?
F2 Na1 Mn1 130.77(5) 3_665 2_545 ?
F2 Na1 Mn1 91.72(3) 4_465 2_645 ?
F2 Na1 Mn1 160.00(5) 4_465 . ?
F2 Na1 Na2 99.67(3) 3_665 1_455 ?
F2 Na1 Na2 99.67(3) 2_645 2_646 ?
F2 Na1 Na2 164.10(5) 3_665 2_646 ?
F2 Na1 Na2 97.27(5) 1_455 2_646 ?
F2 Na1 Na2 39.92(3) 1_455 1_455 ?
F2 Na1 Na2 164.10(5) 2_645 1_455 ?
F2 Na1 Na2 97.27(5) 4_465 1_455 ?
F2 Na1 Na2 39.92(3) 4_465 2_646 ?
F2 Na1 F2 155.68(6) 1_455 2_645 ?
F2 Na1 F2 75.46(5) 1_455 3_665 ?
F2 Na1 F2 155.68(6) 4_465 3_665 ?
F2 Na1 F2 91.87(6) 2_645 3_665 ?
F2 Na1 F2 75.46(5) 4_465 2_645 ?
F2 Na1 F2 107.95(8) 4_465 1_455 ?
F2 Na1 O1 82.82(5) 1_455 3_666 ?
F2 Na1 O1 82.82(5) 4_465 3_666 ?
O1 Na1 Mn1 96.45(5) 3_666 2_645 ?
O1 Na1 Mn1 102.45(5) 3_666 2_545 ?
O1 Na1 Mn1 96.45(5) 3_666 . ?
O1 Na1 Mn1 102.45(5) 3_666 1_455 ?
O1 Na1 Na2 42.90(3) 3_666 2_646 ?
O1 Na1 Na2 42.90(3) 3_666 1_455 ?
O1 Na1 F2 121.37(5) 3_666 2_645 ?
O1 Na1 F2 121.37(5) 3_666 3_665 ?
Mn1 F1 Mn1 132.87(8) 2_645 . ?
Mn1 F1 Na1 103.06(5) 2_645 . ?
Mn1 F1 Na1 103.06(5) . . ?
Mn1 F2 Na2 122.87(6) . . ?
Mn1 F2 Na1 93.71(5) . 3_665 ?
Mn1 F2 Na1 115.30(6) . 1_655 ?
Na2 F2 Na1 120.96(5) . 3_665 ?
Na2 F2 Na1 99.17(5) . 1_655 ?
Na1 F2 Na1 104.54(5) 1_655 3_665 ?
P1 O1 Na2 114.44(6) . 2_756 ?
P1 O1 Na2 114.44(6) . . ?
P1 O1 Na1 133.22(12) . 3_666 ?
Na2 O1 Na2 108.44(8) 2_756 . ?
Na2 O1 Na1 91.02(6) 2_756 3_666 ?
Na2 O1 Na1 91.02(6) . 3_666 ?
P1 O2 Na2 125.79(6) . 2_656 ?
P1 O2 Na2 125.79(6) . 1_455 ?
P1 O2 H1 106(3) . . ?
Na2 O2 Na2 95.01(7) 1_455 2_656 ?
Na2 O2 H1 100(2) 1_455 . ?
Na2 O2 H1 100(2) 2_656 . ?
P1 O3 Mn1 135.98(9) . . ?
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 Na2 3.6282(3) . ?
Mn1 Na2 3.6282(3) 1_454 ?
Mn1 Na1 3.4232(11) 3_665 ?
Mn1 Na1 3.5322(11) 3_565 ?
Mn1 Na1 3.4232(11) . ?
Mn1 Na1 3.5322(11) 1_655 ?
Mn1 F1 2.1004(6) . ?
Mn1 F1 2.1004(6) 3_665 ?
Mn1 F2 1.8593(13) . ?
Mn1 F2 1.8593(13) 3_665 ?
Mn1 O3 1.8954(13) 3_665 ?
Mn1 O3 1.8954(13) . ?
P1 Na2 3.2893(6) . ?
P1 Na2 3.2893(6) 2_756 ?
P1 O1 1.499(2) . ?
P1 O2 1.595(2) . ?
P1 O3 1.5375(14) 4_575 ?
P1 O3 1.5375(14) . ?
Na2 Na1 3.4856(11) 3_666 ?
Na2 Na1 3.4856(11) 1_655 ?
Na2 F2 2.2658(12) 3_766 ?
Na2 F2 2.2658(12) . ?
Na2 O1 2.3731(12) 3_766 ?
Na2 O1 2.3731(12) . ?
Na2 O2 2.6110(14) 3_666 ?
Na2 O2 2.6110(14) 1_655 ?
Na1 F1 2.270(2) . ?
Na1 F2 2.7565(15) 2_645 ?
Na1 F2 2.3120(14) 1_455 ?
Na1 F2 2.7565(15) 3_665 ?
Na1 F2 2.3120(14) 4_465 ?
Na1 O1 2.511(2) 3_666 ?
O2 H1 0.83(4) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Na2 Mn1 F2 Na2 180.000(0) 1_454 . . . ?
Na2 Mn1 F2 Na1 -130.98(8) . . . 3_665 ?
Na2 Mn1 F2 Na1 -58.97(9) 1_454 . . 1_655 ?
Na2 Mn1 F2 Na1 49.02(8) 1_454 . . 3_665 ?
Na2 Mn1 F2 Na1 121.03(9) . . . 1_655 ?
Na2 Mn1 O3 P1 71.37(12) . . . . ?
Na2 Mn1 O3 P1 -108.63(12) 1_454 . . . ?
Na2 P1 O1 Na2 126.03(16) . . . 2_756 ?
Na2 P1 O1 Na2 -126.03(16) 2_756 . . . ?
Na2 P1 O1 Na1 -116.99(8) . . . 3_666 ?
Na2 P1 O1 Na1 116.99(8) 2_756 . . 3_666 ?
Na2 P1 O2 Na2 -158.71(7) 2_756 . . 1_455 ?
Na2 P1 O2 Na2 70.57(14) 2_756 . . 2_656 ?
Na2 P1 O2 Na2 158.71(7) . . . 2_656 ?
Na2 P1 O2 Na2 -70.57(14) . . . 1_455 ?
Na2 P1 O3 Mn1 -74.19(12) . . . . ?
Na2 P1 O3 Mn1 -29.39(17) 2_756 . . . ?
Na1 Mn1 F2 Na2 -49.02(8) . . . . ?
Na1 Mn1 F2 Na2 130.98(8) 3_665 . . . ?
Na1 Mn1 F2 Na2 58.97(9) 3_565 . . . ?
Na1 Mn1 F2 Na2 -121.03(9) 1_655 . . . ?
Na1 Mn1 F2 Na1 72.01(7) . . . 1_655 ?
Na1 Mn1 F2 Na1 180.0 . . . 3_665 ?
Na1 Mn1 F2 Na1 -108.00(7) 3_665 . . 1_655 ?
Na1 Mn1 F2 Na1 180.0 3_565 . . 1_655 ?
Na1 Mn1 F2 Na1 -72.00(7) 3_565 . . 3_665 ?
Na1 Mn1 F2 Na1 108.00(7) 1_655 . . 3_665 ?
Na1 Mn1 O3 P1 9.17(14) 3_665 . . . ?
Na1 Mn1 O3 P1 -170.83(14) . . . . ?
Na1 Mn1 O3 P1 -93.09(13) 3_565 . . . ?
Na1 Mn1 O3 P1 86.91(13) 1_655 . . . ?
F1 Mn1 F2 Na2 -69.36(7) . . . . ?
F1 Mn1 F2 Na2 110.64(7) 3_665 . . . ?
F1 Mn1 F2 Na1 -20.34(5) 3_665 . . 3_665 ?
F1 Mn1 F2 Na1 -128.33(7) 3_665 . . 1_655 ?
F1 Mn1 F2 Na1 51.67(7) . . . 1_655 ?
F1 Mn1 F2 Na1 159.66(5) . . . 3_665 ?
F1 Mn1 O3 P1 -28.31(14) 3_665 . . . ?
F1 Mn1 O3 P1 151.69(14) . . . . ?
F2 Mn1 O3 P1 60.80(13) . . . . ?
F2 Mn1 O3 P1 -119.20(13) 3_665 . . . ?
O1 P1 O2 Na2 -114.64(10) . . . 1_455 ?
O1 P1 O2 Na2 114.64(10) . . . 2_656 ?
O1 P1 O3 Mn1 -74.41(15) . . . . ?
O2 P1 O1 Na2 -116.99(8) . . . 2_756 ?
O2 P1 O1 Na2 116.99(8) . . . . ?
O2 P1 O1 Na1 0.000(0) . . . 3_666 ?
O2 P1 O3 Mn1 165.42(12) . . . . ?
O3 Mn1 F2 Na2 17.94(7) . . . . ?
O3 Mn1 F2 Na2 -162.06(7) 3_665 . . . ?
O3 Mn1 F2 Na1 -113.04(5) . . . 3_665 ?
O3 Mn1 F2 Na1 66.96(5) 3_665 . . 3_665 ?
O3 Mn1 F2 Na1 -41.03(7) 3_665 . . 1_655 ?
O3 Mn1 F2 Na1 138.97(7) . . . 1_655 ?
O3 P1 O1 Na2 -0.33(13) 4_575 . . 2_756 ?
O3 P1 O1 Na2 126.36(8) . . . 2_756 ?
O3 P1 O1 Na2 0.33(13) . . . . ?
O3 P1 O1 Na2 -126.36(8) 4_575 . . . ?
O3 P1 O1 Na1 116.66(7) 4_575 . . 3_666 ?
O3 P1 O1 Na1 -116.66(7) . . . 3_666 ?
O3 P1 O2 Na2 -122.56(10) . . . 2_656 ?
O3 P1 O2 Na2 122.56(10) 4_575 . . 1_455 ?
O3 P1 O2 Na2 -8.17(14) 4_575 . . 2_656 ?
O3 P1 O2 Na2 8.17(13) . . . 1_455 ?
O3 P1 O3 Mn1 54.79(19) 4_575 . . . ?
