# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Na5Mn4
_database_code_depnum_ccdc_archive 'CCDC 2282903'
loop_
_audit_author_name
_audit_author_address
'Qi Luo'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-07-19 deposited with the CCDC.	2023-09-10 downloaded from the CCDC.
;
_audit_creation_date             2023-07-17
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F4 H4 Mn4 Na5 O18 P4'
_chemical_formula_sum            'F4 H4 Mn4 Na5 O18 P4'
_chemical_formula_weight         826.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Na Mn P O F'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0727 0.0534 '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 -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   13.1778(8)
_cell_length_b                   8.9315(5)
_cell_length_c                   7.4586(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.243(6)
_cell_angle_gamma                90
_cell_volume                     876.45(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2835
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.0220
_cell_measurement_theta_min      5.8700
_shelx_estimated_absorpt_T_max   0.160
_shelx_estimated_absorpt_T_min   0.160
_exptl_absorpt_coefficient_mu    29.000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    3.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4217
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.285
_diffrn_reflns_theta_min         5.942
_diffrn_ambient_temperature      293(2)
_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 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     86.00 111.00   0.50    0.07    --  108.65-125.00 150.00   50
  2  ω     51.00  76.00   0.50    0.07    --  108.65-125.00 150.00   50
  3  ω     16.00  90.00   0.50    0.05    --   49.53-125.00 -30.00  148
  4  ω     56.00  98.00   0.50    0.07    --  108.65-125.00-150.00   84
  5  ω     36.00  62.00   0.50    0.07    --  108.65 -77.00-150.00   52
  6  ω     67.00 100.00   0.50    0.07    --  108.65 -77.00-150.00   66
  7  ω     48.00 101.00   0.50    0.07    --  108.65 -77.00 -90.00  106
  8  ω     36.00  61.00   0.50    0.07    --  108.65 -61.00-150.00   50
  9  ω     43.00  72.00   0.50    0.07    --  108.65 -67.00 -33.00   58
 10  ω     39.00  70.00   0.50    0.07    --  108.65 -61.00 -90.00   62
 11  ω     26.00  52.00   0.50    0.05    --   49.53 -67.00 -33.00   52
 12  ω     43.00  68.00   0.50    0.07    --  108.65 -61.00  90.00   50
 13  ω     36.00  68.00   0.50    0.07    --  108.65 -61.00 120.00   64
 14  ω     31.00 122.00   0.50    0.05    --   49.53  67.00  99.00  182
 15  ω    136.00 177.00   0.50    0.07    --  108.65  67.00  99.00   82
 16  ω     96.00 130.00   0.50    0.07    --  108.65  67.00  99.00   68
 17  ω     95.00 169.00   0.50    0.07    --  108.65  61.00  30.00  148
 18  ω     96.00 164.00   0.50    0.07    --  108.65  61.00   0.00  136
 19  ω     85.00 114.00   0.50    0.05    --   49.53 125.00 -60.00   58
 20  ω     74.00 117.00   0.50    0.07    --  108.65 125.00-150.00   86
 21  ω    126.00 158.00   0.50    0.07    --  108.65 125.00-150.00   64
 22  ω    -25.00  27.00   0.50    0.05    --  -46.41  19.00  90.00  104
 23  ω    -61.00 -32.00   0.50    0.05    --  -46.41  67.00  99.00   58
 24  ω    -24.00  23.00   0.50    0.05    --  -46.41  67.00  99.00   94
 25  ω    -79.00 -40.00   0.50    0.07    -- -105.53  67.00  99.00   78
 26  ω    -67.00 -34.00   0.50    0.07    -- -105.53  61.00 -60.00   66
 27  ω   -109.00 -75.00   0.50    0.07    -- -105.53 125.00  30.00   68
 28  ω   -127.00 -86.00   0.50    0.07    -- -105.53 149.00  71.93   82
 29  ω   -107.00 -70.00   0.50    0.07    -- -105.53 125.00 150.00   74
 30  ω    -66.00 -40.00   0.50    0.07    -- -105.53 125.00 150.00   52
 31  ω   -103.00 -36.00   0.50    0.07    -- -105.53 125.00 -30.00  134
 32  ω   -122.00 -95.00   0.50    0.07    -- -105.53 140.00-109.37   54
 33  ω   -161.00 -96.00   0.50    0.07    -- -105.53 -45.00-180.00  130
 34  ω   -174.00 -93.00   0.50    0.07    -- -105.53 -67.00 -33.00  162
 35  ω   -111.00 -85.00   0.50    0.07    -- -105.53-125.00  60.00   52
 36  ω    -91.00 -62.00   0.50    0.05    --  -46.41 -67.00 -33.00   58
 37  ω    -58.00 -31.00   0.50    0.05    --  -46.41 -67.00 -33.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0750652000
_diffrn_orient_matrix_UB_12      0.0904909000
_diffrn_orient_matrix_UB_13      0.1233259000
_diffrn_orient_matrix_UB_21      0.0492284000
_diffrn_orient_matrix_UB_22      0.0640923000
_diffrn_orient_matrix_UB_23      -0.1659623000
_diffrn_orient_matrix_UB_31      -0.0751774000
_diffrn_orient_matrix_UB_32      0.1322104000
_diffrn_orient_matrix_UB_33      -0.0039133000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                906
_reflns_number_total             957
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         957
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0835P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1103
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 O5(H5A,H5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.000000 0.500000 0.0146(3) Uani 1 4 d S T P . .
Mn2 Mn 0.500000 0.500000 1.000000 0.0137(3) Uani 1 4 d S T P . .
Mn3 Mn 0.72170(5) 0.000000 1.07128(9) 0.0130(3) Uani 1 2 d S T P . .
P1 P 0.62099(6) 0.25315(9) 0.79041(10) 0.0136(3) Uani 1 1 d . . . . .
Na1 Na 0.500000 0.000000 1.000000 0.0218(6) Uani 1 4 d S T P . .
Na2 Na 0.36904(11) 0.27789(19) 0.6866(2) 0.0282(4) Uani 1 1 d . . . . .
F1 F 0.8439(2) 0.000000 0.9114(4) 0.0201(6) Uani 1 2 d S T P . .
F2 F 0.5934(2) 0.000000 0.2696(4) 0.0200(6) Uani 1 2 d S T P . .
O1 O 0.52699(16) 0.3494(3) 0.8239(3) 0.0175(5) Uani 1 1 d . . . . .
O2 O 0.71745(17) 0.3502(3) 0.7758(3) 0.0180(5) Uani 1 1 d . . . . .
O3 O 0.60158(17) 0.1693(3) 0.6156(3) 0.0212(5) Uani 1 1 d . . . . .
O4 O 0.63802(16) 0.1485(3) 0.9533(3) 0.0212(6) Uani 1 1 d . . . . .
O5 O 0.2981(3) 0.500000 0.5623(5) 0.0297(8) Uani 1 2 d S T P . .
H5A H 0.306994 0.500000 0.434104 0.036 Uiso 1 2 calc R U P . .
H5B H 0.225650 0.500001 0.579159 0.036 Uiso 1 2 calc R U P . .


_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
Mn1 Na1 3.7293(3) 1_554 ?
Mn1 Na1 3.7293(3) . ?
Mn1 Na2 3.3686(16) . ?
Mn1 Na2 3.3686(16) 6 ?
Mn1 Na2 3.3686(17) 2_656 ?
Mn1 Na2 3.3686(16) 5_656 ?
Mn1 F2 2.169(3) 5_656 ?
Mn1 F2 2.169(3) . ?
Mn1 O3 2.166(2) 6 ?
Mn1 O3 2.166(2) . ?
Mn1 O3 2.166(2) 2_656 ?
Mn1 O3 2.166(2) 5_656 ?
Mn2 Na2 3.4526(17) 6_565 ?
Mn2 Na2 3.4526(17) 5_667 ?
Mn2 Na2 3.4526(17) 2_657 ?
Mn2 Na2 3.4526(17) . ?
Mn2 F1 2.124(3) 7_657 ?
Mn2 F1 2.124(3) 3_455 ?
Mn2 O1 1.927(2) 5_667 ?
Mn2 O1 1.927(2) 2_657 ?
Mn2 O1 1.927(2) . ?
Mn2 O1 1.927(2) 6_565 ?
Mn3 Na1 2.9398(7) . ?
Mn3 Na2 3.3309(16) 2_657 ?
Mn3 Na2 3.3309(16) 5_657 ?
Mn3 F1 2.058(3) . ?
Mn3 F2 2.309(3) 1_556 ?
Mn3 O2 1.905(2) 7_657 ?
Mn3 O2 1.905(2) 4_647 ?
Mn3 O4 1.908(2) . ?
Mn3 O4 1.908(2) 6 ?
P1 Na1 3.2218(8) . ?
P1 Na2 3.3735(18) . ?
P1 Na2 3.4128(17) 8 ?
P1 O1 1.540(2) . ?
P1 O2 1.548(2) . ?
P1 O3 1.513(2) . ?
P1 O4 1.539(2) . ?
Na1 F2 2.297(3) 5_656 ?
Na1 F2 2.297(3) 1_556 ?
Na1 O4 2.294(2) 2_657 ?
Na1 O4 2.294(2) 5_657 ?
Na1 O4 2.294(2) 6 ?
Na1 O4 2.294(2) . ?
Na2 F1 2.630(2) 3_455 ?
Na2 F2 2.5483(18) 5_656 ?
Na2 O1 2.355(3) . ?
Na2 O2 2.427(3) 8_455 ?
Na2 O3 2.504(3) 2_656 ?
Na2 O4 2.930(3) 2_657 ?
Na2 O5 2.360(3) . ?
O5 H5A 0.9700 . ?
O5 H5B 0.9700 . ?

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
Na1 Mn1 Na1 180.0 . 1_554 ?
Na2 Mn1 Na1 63.76(3) 2_656 1_554 ?
Na2 Mn1 Na1 116.24(3) 5_656 . ?
Na2 Mn1 Na1 116.24(3) 6 1_554 ?
Na2 Mn1 Na1 63.76(3) 6 . ?
Na2 Mn1 Na1 63.76(3) . . ?
Na2 Mn1 Na1 116.24(3) 2_656 . ?
Na2 Mn1 Na1 116.24(3) . 1_554 ?
Na2 Mn1 Na1 63.76(3) 5_656 1_554 ?
Na2 Mn1 Na2 85.08(5) 6 5_656 ?
Na2 Mn1 Na2 180.00(4) 2_656 6 ?
Na2 Mn1 Na2 94.92(5) . 6 ?
Na2 Mn1 Na2 94.92(5) 2_656 5_656 ?
Na2 Mn1 Na2 180.0 . 5_656 ?
Na2 Mn1 Na2 85.08(5) . 2_656 ?
F2 Mn1 Na1 34.49(7) . 1_554 ?
F2 Mn1 Na1 145.51(7) . . ?
F2 Mn1 Na1 34.49(7) 5_656 . ?
F2 Mn1 Na1 145.51(7) 5_656 1_554 ?
F2 Mn1 Na2 130.85(3) 5_656 2_656 ?
F2 Mn1 Na2 49.15(3) 5_656 . ?
F2 Mn1 Na2 49.15(3) 5_656 6 ?
F2 Mn1 Na2 49.15(3) . 2_656 ?
F2 Mn1 Na2 49.15(3) . 5_656 ?
F2 Mn1 Na2 130.85(3) . 6 ?
F2 Mn1 Na2 130.85(3) . . ?
F2 Mn1 Na2 130.85(3) 5_656 5_656 ?
F2 Mn1 F2 180.00(15) . 5_656 ?
O3 Mn1 Na1 111.29(7) 5_656 . ?
O3 Mn1 Na1 68.71(7) . . ?
O3 Mn1 Na1 111.29(7) . 1_554 ?
O3 Mn1 Na1 111.29(7) 6 1_554 ?
O3 Mn1 Na1 111.29(7) 2_656 . ?
O3 Mn1 Na1 68.71(7) 6 . ?
O3 Mn1 Na1 68.71(7) 2_656 1_554 ?
O3 Mn1 Na1 68.71(7) 5_656 1_554 ?
O3 Mn1 Na2 132.02(7) 5_656 2_656 ?
O3 Mn1 Na2 68.94(7) . . ?
O3 Mn1 Na2 132.02(7) 6 . ?
O3 Mn1 Na2 111.06(7) 5_656 . ?
O3 Mn1 Na2 132.02(7) 2_656 5_656 ?
O3 Mn1 Na2 47.98(7) . 2_656 ?
O3 Mn1 Na2 111.06(7) . 5_656 ?
O3 Mn1 Na2 47.98(7) 6 5_656 ?
O3 Mn1 Na2 68.94(7) 6 6 ?
O3 Mn1 Na2 111.06(7) 2_656 6 ?
O3 Mn1 Na2 68.94(7) 5_656 5_656 ?
O3 Mn1 Na2 68.94(7) 2_656 2_656 ?
O3 Mn1 Na2 47.98(7) 2_656 . ?
O3 Mn1 Na2 47.98(7) 5_656 6 ?
O3 Mn1 Na2 132.02(7) . 6 ?
O3 Mn1 Na2 111.06(7) 6 2_656 ?
O3 Mn1 F2 87.13(8) 2_656 5_656 ?
O3 Mn1 F2 92.87(8) 2_656 . ?
O3 Mn1 F2 87.13(8) 6 . ?
O3 Mn1 F2 92.87(8) 6 5_656 ?
O3 Mn1 F2 87.13(8) . . ?
O3 Mn1 F2 87.13(8) 5_656 5_656 ?
O3 Mn1 F2 92.87(8) . 5_656 ?
O3 Mn1 F2 92.87(8) 5_656 . ?
O3 Mn1 O3 88.56(13) 5_656 2_656 ?
O3 Mn1 O3 91.44(13) 5_656 6 ?
O3 Mn1 O3 180.0 6 2_656 ?
O3 Mn1 O3 91.44(13) 2_656 . ?
O3 Mn1 O3 180.0 5_656 . ?
O3 Mn1 O3 88.56(13) 6 . ?
Na2 Mn2 Na2 109.86(6) 2_657 . ?
Na2 Mn2 Na2 109.86(6) 5_667 6_565 ?
Na2 Mn2 Na2 180.0 5_667 . ?
Na2 Mn2 Na2 180.0 6_565 2_657 ?
Na2 Mn2 Na2 70.14(6) 5_667 2_657 ?
Na2 Mn2 Na2 70.14(6) 6_565 . ?
F1 Mn2 Na2 49.56(5) 3_455 . ?
F1 Mn2 Na2 49.56(5) 3_455 6_565 ?
F1 Mn2 Na2 49.56(5) 7_657 2_657 ?
F1 Mn2 Na2 130.44(5) 3_455 2_657 ?
F1 Mn2 Na2 130.44(5) 7_657 . ?
F1 Mn2 Na2 130.44(5) 7_657 6_565 ?
F1 Mn2 Na2 130.44(5) 3_455 5_667 ?
F1 Mn2 Na2 49.56(5) 7_657 5_667 ?
F1 Mn2 F1 180.0 7_657 3_455 ?
O1 Mn2 Na2 92.52(7) 6_565 . ?
O1 Mn2 Na2 139.29(7) 6_565 2_657 ?
O1 Mn2 Na2 87.48(7) . 2_657 ?
O1 Mn2 Na2 92.52(7) 5_667 2_657 ?
O1 Mn2 Na2 40.71(7) . . ?
O1 Mn2 Na2 92.52(7) 2_657 5_667 ?
O1 Mn2 Na2 40.71(7) 6_565 6_565 ?
O1 Mn2 Na2 92.52(7) . 6_565 ?
O1 Mn2 Na2 87.48(7) 2_657 . ?
O1 Mn2 Na2 139.29(7) . 5_667 ?
O1 Mn2 Na2 139.29(7) 2_657 6_565 ?
O1 Mn2 Na2 40.71(7) 2_657 2_657 ?
O1 Mn2 Na2 139.29(7) 5_667 . ?
O1 Mn2 Na2 87.48(7) 6_565 5_667 ?
O1 Mn2 Na2 87.48(7) 5_667 6_565 ?
O1 Mn2 Na2 40.71(7) 5_667 5_667 ?
O1 Mn2 F1 89.96(8) 5_667 3_455 ?
O1 Mn2 F1 89.96(8) 6_565 7_657 ?
O1 Mn2 F1 90.04(8) 5_667 7_657 ?
O1 Mn2 F1 89.96(8) . 7_657 ?
O1 Mn2 F1 90.04(8) 6_565 3_455 ?
O1 Mn2 F1 90.04(8) 2_657 7_657 ?
O1 Mn2 F1 90.04(8) . 3_455 ?
O1 Mn2 F1 89.96(8) 2_657 3_455 ?
O1 Mn2 O1 91.50(14) . 2_657 ?
O1 Mn2 O1 88.50(14) 5_667 2_657 ?
O1 Mn2 O1 180.0 5_667 . ?
O1 Mn2 O1 91.50(14) 5_667 6_565 ?
O1 Mn2 O1 180.0 6_565 2_657 ?
O1 Mn2 O1 88.50(14) . 6_565 ?
Na1 Mn3 Na2 73.41(3) . 5_657 ?
Na1 Mn3 Na2 73.41(3) . 2_657 ?
Na2 Mn3 Na2 96.34(6) 2_657 5_657 ?
F1 Mn3 Na1 134.25(8) . . ?
F1 Mn3 Na2 129.12(4) . 2_657 ?
F1 Mn3 Na2 129.12(4) . 5_657 ?
F1 Mn3 F2 175.58(10) . 1_556 ?
F2 Mn3 Na1 50.17(7) 1_556 . ?
F2 Mn3 Na2 49.78(3) 1_556 5_657 ?
F2 Mn3 Na2 49.78(3) 1_556 2_657 ?
O2 Mn3 Na1 119.24(7) 7_657 . ?
O2 Mn3 Na1 119.24(7) 4_647 . ?
O2 Mn3 Na2 45.90(8) 7_657 2_657 ?
O2 Mn3 Na2 110.51(8) 4_647 2_657 ?
O2 Mn3 Na2 45.90(8) 4_647 5_657 ?
O2 Mn3 Na2 110.51(8) 7_657 5_657 ?
O2 Mn3 F1 91.73(9) 4_647 . ?
O2 Mn3 F1 91.73(9) 7_657 . ?
O2 Mn3 F2 85.12(9) 4_647 1_556 ?
O2 Mn3 F2 85.12(9) 7_657 1_556 ?
O2 Mn3 O2 89.19(14) 7_657 4_647 ?
O2 Mn3 O4 90.03(11) 4_647 6 ?
O2 Mn3 O4 90.03(11) 7_657 . ?
O2 Mn3 O4 167.67(11) 7_657 6 ?
O2 Mn3 O4 167.67(11) 4_647 . ?
O4 Mn3 Na1 51.25(7) 6 . ?
O4 Mn3 Na1 51.25(7) . . ?
O4 Mn3 Na2 61.06(8) . 2_657 ?
O4 Mn3 Na2 123.52(8) 6 2_657 ?
O4 Mn3 Na2 123.52(8) . 5_657 ?
O4 Mn3 Na2 61.06(8) 6 5_657 ?
O4 Mn3 F1 100.59(9) . . ?
O4 Mn3 F1 100.59(9) 6 . ?
O4 Mn3 F2 82.55(9) . 1_556 ?
O4 Mn3 F2 82.55(9) 6 1_556 ?
O4 Mn3 O4 88.11(15) 6 . ?
Na1 P1 Na2 69.49(3) . . ?
Na1 P1 Na2 124.03(4) . 8 ?
Na2 P1 Na2 153.65(6) . 8 ?
O1 P1 Na1 83.60(9) . . ?
O1 P1 Na2 150.66(10) . 8 ?
O1 P1 Na2 37.84(9) . . ?
O1 P1 O2 111.72(14) . . ?
O2 P1 Na1 149.14(10) . . ?
O2 P1 Na2 39.51(9) . 8 ?
O2 P1 Na2 138.48(10) . . ?
O3 P1 Na1 90.38(10) . . ?
O3 P1 Na2 83.21(10) . 8 ?
O3 P1 Na2 73.64(10) . . ?
O3 P1 O1 108.52(13) . . ?
O3 P1 O2 108.42(13) . . ?
O3 P1 O4 112.95(16) . . ?
O4 P1 Na1 40.97(9) . . ?
O4 P1 Na2 108.57(9) . . ?
O4 P1 Na2 91.78(9) . 8 ?
O4 P1 O1 107.09(13) . . ?
O4 P1 O2 108.19(13) . . ?
Mn3 Na1 Mn3 180.0 . 5_657 ?
Mn3 Na1 P1 64.768(17) . . ?
Mn3 Na1 P1 115.231(17) 5_657 6 ?
Mn3 Na1 P1 64.769(17) 5_657 5_657 ?
Mn3 Na1 P1 64.769(17) 5_657 2_657 ?
Mn3 Na1 P1 64.769(17) . 6 ?
Mn3 Na1 P1 115.231(17) . 5_657 ?
Mn3 Na1 P1 115.232(17) 5_657 . ?
Mn3 Na1 P1 115.231(17) . 2_657 ?
P1 Na1 P1 89.14(3) 5_657 2_657 ?
P1 Na1 P1 90.86(3) 5_657 6 ?
P1 Na1 P1 89.14(3) 6 . ?
P1 Na1 P1 180.0 5_657 . ?
P1 Na1 P1 90.86(3) 2_657 . ?
P1 Na1 P1 180.00(2) 2_657 6 ?
F2 Na1 Mn3 129.48(7) 5_656 . ?
F2 Na1 Mn3 50.52(7) 5_656 5_657 ?
F2 Na1 Mn3 129.48(7) 1_556 5_657 ?
F2 Na1 Mn3 50.52(7) 1_556 . ?
F2 Na1 P1 99.76(5) 1_556 . ?
F2 Na1 P1 80.24(5) 1_556 5_657 ?
F2 Na1 P1 80.24(5) 5_656 6 ?
F2 Na1 P1 99.76(5) 5_656 2_657 ?
F2 Na1 P1 99.76(5) 1_556 6 ?
F2 Na1 P1 80.24(5) 1_556 2_657 ?
F2 Na1 P1 80.24(5) 5_656 . ?
F2 Na1 P1 99.76(5) 5_656 5_657 ?
F2 Na1 F2 180.0 5_656 1_556 ?
O4 Na1 Mn3 40.45(6) . . ?
O4 Na1 Mn3 139.55(6) 6 5_657 ?
O4 Na1 Mn3 40.45(6) 6 . ?
O4 Na1 Mn3 139.55(6) 5_657 . ?
O4 Na1 Mn3 139.55(6) . 5_657 ?
O4 Na1 Mn3 139.55(6) 2_657 . ?
O4 Na1 Mn3 40.45(6) 2_657 5_657 ?
O4 Na1 Mn3 40.45(6) 5_657 5_657 ?
O4 Na1 P1 153.90(6) 5_657 . ?
O4 Na1 P1 94.94(7) 5_657 6 ?
O4 Na1 P1 85.06(7) . 6 ?
O4 Na1 P1 94.94(7) 2_657 . ?
O4 Na1 P1 26.10(6) 2_657 2_657 ?
O4 Na1 P1 94.94(7) . 2_657 ?
O4 Na1 P1 26.10(6) 5_657 5_657 ?
O4 Na1 P1 153.90(6) 6 2_657 ?
O4 Na1 P1 26.10(6) . . ?
O4 Na1 P1 26.10(6) 6 6 ?
O4 Na1 P1 85.06(7) 5_657 2_657 ?
O4 Na1 P1 85.06(7) 2_657 5_657 ?
O4 Na1 P1 153.90(6) . 5_657 ?
O4 Na1 P1 153.90(6) 2_657 6 ?
O4 Na1 P1 85.06(7) 6 . ?
O4 Na1 P1 94.94(7) 6 5_657 ?
O4 Na1 F2 75.11(8) 5_657 5_656 ?
O4 Na1 F2 75.11(8) . 1_556 ?
O4 Na1 F2 104.89(8) 5_657 1_556 ?
O4 Na1 F2 75.11(8) 6 1_556 ?
O4 Na1 F2 75.11(8) 2_657 5_656 ?
O4 Na1 F2 104.89(8) . 5_656 ?
O4 Na1 F2 104.89(8) 6 5_656 ?
O4 Na1 F2 104.89(8) 2_657 1_556 ?
O4 Na1 O4 109.32(13) 5_657 6 ?
O4 Na1 O4 180.0 . 5_657 ?
O4 Na1 O4 70.68(13) 5_657 2_657 ?
O4 Na1 O4 70.68(13) . 6 ?
O4 Na1 O4 180.0 6 2_657 ?
O4 Na1 O4 109.32(13) . 2_657 ?
Mn1 Na2 Mn2 117.06(4) . . ?
Mn1 Na2 P1 61.71(3) . . ?
Mn1 Na2 P1 123.61(5) . 8_455 ?
Mn3 Na2 Mn1 83.28(4) 5_657 . ?
Mn3 Na2 Mn2 104.02(5) 5_657 . ?
Mn3 Na2 P1 55.85(3) 5_657 8_455 ?
Mn3 Na2 P1 101.87(5) 5_657 . ?
P1 Na2 Mn2 109.97(5) 8_455 . ?
P1 Na2 Mn2 55.57(3) . . ?
P1 Na2 P1 152.31(6) . 8_455 ?
F1 Na2 Mn1 154.81(8) 3_455 . ?
F1 Na2 Mn2 37.93(6) 3_455 . ?
F1 Na2 Mn3 98.89(7) 3_455 5_657 ?
F1 Na2 P1 93.48(8) 3_455 . ?
F1 Na2 P1 76.12(7) 3_455 8_455 ?
F1 Na2 O4 72.63(8) 3_455 2_657 ?
F2 Na2 Mn1 40.08(6) 5_656 . ?
F2 Na2 Mn2 112.76(8) 5_656 . ?
F2 Na2 Mn3 43.78(7) 5_656 5_657 ?
F2 Na2 P1 74.05(7) 5_656 . ?
F2 Na2 P1 94.22(8) 5_656 8_455 ?
F2 Na2 F1 133.12(10) 5_656 3_455 ?
F2 Na2 O4 60.97(8) 5_656 2_657 ?
O1 Na2 Mn1 85.34(7) . . ?
O1 Na2 Mn2 32.25(6) . . ?
O1 Na2 Mn3 107.59(8) . 5_657 ?
O1 Na2 P1 23.65(6) . . ?
O1 Na2 P1 139.26(9) . 8_455 ?
O1 Na2 F1 70.02(9) . 3_455 ?
O1 Na2 F2 92.75(10) . 5_656 ?
O1 Na2 O2 136.85(11) . 8_455 ?
O1 Na2 O3 108.57(10) . 2_656 ?
O1 Na2 O4 77.39(8) . 2_657 ?
O1 Na2 O5 105.27(12) . . ?
O2 Na2 Mn1 102.40(7) 8_455 . ?
O2 Na2 Mn2 118.23(8) 8_455 . ?
O2 Na2 Mn3 34.31(6) 8_455 5_657 ?
O2 Na2 P1 136.12(8) 8_455 . ?
O2 Na2 P1 23.93(6) 8_455 8_455 ?
O2 Na2 F1 92.62(9) 8_455 3_455 ?
O2 Na2 F2 70.30(9) 8_455 5_656 ?
O2 Na2 O3 103.63(10) 8_455 2_656 ?
O2 Na2 O4 59.59(8) 8_455 2_657 ?
O3 Na2 Mn1 39.98(6) 2_656 . ?
O3 Na2 Mn2 137.32(8) 2_656 . ?
O3 Na2 Mn3 106.14(8) 2_656 5_657 ?
O3 Na2 P1 88.91(7) 2_656 . ?
O3 Na2 P1 111.81(8) 2_656 8_455 ?
O3 Na2 F1 153.81(10) 2_656 3_455 ?
O3 Na2 F2 72.49(9) 2_656 5_656 ?
O3 Na2 O4 133.39(10) 2_656 2_657 ?
O4 Na2 Mn1 97.58(7) 2_657 . ?
O4 Na2 Mn2 69.30(6) 2_657 . ?
O4 Na2 Mn3 34.74(5) 2_657 5_657 ?
O4 Na2 P1 71.31(6) 2_657 8_455 ?
O4 Na2 P1 81.13(6) 2_657 . ?
O5 Na2 Mn1 131.13(11) . . ?
O5 Na2 Mn2 87.40(9) . . ?
O5 Na2 Mn3 133.86(11) . 5_657 ?
O5 Na2 P1 78.12(10) . 8_455 ?
O5 Na2 P1 120.53(11) . . ?
O5 Na2 F1 63.59(11) . 3_455 ?
O5 Na2 F2 159.84(12) . 5_656 ?
O5 Na2 O2 100.95(12) . 8_455 ?
O5 Na2 O3 92.86(12) . 2_656 ?
O5 Na2 O4 131.23(12) . 2_657 ?
Mn2 F1 Na2 92.51(8) 3_545 8 ?
Mn2 F1 Na2 92.51(8) 3_545 3_545 ?
Mn3 F1 Mn2 126.56(13) . 3_545 ?
Mn3 F1 Na2 120.01(8) . 3_545 ?
Mn3 F1 Na2 120.01(8) . 8 ?
Na2 F1 Na2 97.91(11) 3_545 8 ?
Mn1 F2 Mn3 167.50(14) . 1_554 ?
Mn1 F2 Na1 113.19(12) . 1_554 ?
Mn1 F2 Na2 90.77(7) . 5_656 ?
Mn1 F2 Na2 90.77(7) . 2_656 ?
Mn3 F2 Na2 86.44(7) 1_554 5_656 ?
Mn3 F2 Na2 86.44(7) 1_554 2_656 ?
Na1 F2 Mn3 79.31(9) 1_554 1_554 ?
Na1 F2 Na2 101.69(7) 1_554 2_656 ?
Na1 F2 Na2 101.69(7) 1_554 5_656 ?
Na2 F2 Na2 153.80(14) 2_656 5_656 ?
Mn2 O1 Na2 107.03(10) . . ?
P1 O1 Mn2 132.95(14) . . ?
P1 O1 Na2 118.51(13) . . ?
Mn3 O2 Na2 99.79(10) 7_657 8 ?
P1 O2 Mn3 132.11(14) . 7_657 ?
P1 O2 Na2 116.57(13) . 8 ?
Mn1 O3 Na2 92.04(10) . 2_656 ?
P1 O3 Mn1 139.40(15) . . ?
P1 O3 Na2 123.84(14) . 2_656 ?
Mn3 O4 Na1 88.30(10) . . ?
Mn3 O4 Na2 84.20(9) . 2_657 ?
P1 O4 Mn3 147.22(15) . . ?
P1 O4 Na1 112.93(12) . . ?
P1 O4 Na2 118.26(14) . 2_657 ?
Na1 O4 Na2 91.28(8) . 2_657 ?
Na2 O5 Na2 114.38(18) 6_565 . ?
Na2 O5 H5A 108.7 . . ?
Na2 O5 H5A 108.7 6_565 . ?
Na2 O5 H5B 108.7 . . ?
Na2 O5 H5B 108.7 6_565 . ?
H5A O5 H5B 107.6 . . ?

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
Na1 P1 O1 Mn2 99.44(18) . . . . ?
Na1 P1 O1 Na2 -64.51(12) . . . . ?
Na1 P1 O2 Mn3 -63.4(3) . . . 7_657 ?
Na1 P1 O2 Na2 71.7(2) . . . 8 ?
Na1 P1 O3 Mn1 19.5(2) . . . . ?
Na1 P1 O3 Na2 167.50(13) . . . 2_656 ?
Na1 P1 O4 Mn3 126.7(4) . . . . ?
Na1 P1 O4 Na2 -104.77(16) . . . 2_657 ?
Na2 P1 O1 Mn2 164.0(3) . . . . ?
Na2 P1 O1 Mn2 -62.3(3) 8 . . . ?
Na2 P1 O1 Na2 133.71(16) 8 . . . ?
Na2 P1 O2 Mn3 85.9(2) . . . 7_657 ?
Na2 P1 O2 Mn3 -135.1(3) 8 . . 7_657 ?
Na2 P1 O2 Na2 -139.03(12) . . . 8 ?
Na2 P1 O3 Mn1 -49.0(2) . . . . ?
Na2 P1 O3 Mn1 143.7(2) 8 . . . ?
Na2 P1 O3 Na2 99.04(15) . . . 2_656 ?
Na2 P1 O3 Na2 -68.24(14) 8 . . 2_656 ?
Na2 P1 O4 Mn3 144.8(3) . . . . ?
Na2 P1 O4 Mn3 -18.2(3) 8 . . . ?
Na2 P1 O4 Na1 18.08(15) . . . . ?
Na2 P1 O4 Na1 -144.91(11) 8 . . . ?
Na2 P1 O4 Na2 -86.69(11) . . . 2_657 ?
Na2 P1 O4 Na2 110.32(10) 8 . . 2_657 ?
O1 P1 O2 Mn3 52.2(2) . . . 7_657 ?
O1 P1 O2 Na2 -172.68(13) . . . 8 ?
O1 P1 O3 Mn1 -63.9(2) . . . . ?
O1 P1 O3 Na2 84.12(17) . . . 2_656 ?
O1 P1 O4 Mn3 -175.4(3) . . . . ?
O1 P1 O4 Na1 57.88(17) . . . . ?
O1 P1 O4 Na2 -46.89(16) . . . 2_657 ?
O2 P1 O1 Mn2 -52.8(2) . . . . ?
O2 P1 O1 Na2 143.23(14) . . . . ?
O2 P1 O3 Mn1 174.6(2) . . . . ?
O2 P1 O3 Na2 -37.4(2) . . . 2_656 ?
O2 P1 O4 Mn3 -54.9(3) . . . . ?
O2 P1 O4 Na1 178.44(12) . . . . ?
O2 P1 O4 Na2 73.67(15) . . . 2_657 ?
O3 P1 O1 Mn2 -172.31(18) . . . . ?
O3 P1 O1 Na2 23.74(18) . . . . ?
O3 P1 O2 Mn3 171.78(18) . . . 7_657 ?
O3 P1 O2 Na2 -53.14(17) . . . 8 ?
O3 P1 O4 Mn3 65.2(3) . . . . ?
O3 P1 O4 Na1 -61.53(16) . . . . ?
O3 P1 O4 Na2 -166.30(12) . . . 2_657 ?
O4 P1 O1 Mn2 65.5(2) . . . . ?
O4 P1 O1 Na2 -98.48(16) . . . . ?
O4 P1 O2 Mn3 -65.4(2) . . . 7_657 ?
O4 P1 O2 Na2 69.68(16) . . . 8 ?
O4 P1 O3 Mn1 54.7(2) . . . . ?
O4 P1 O3 Na2 -157.30(14) . . . 2_656 ?

_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 2.347
_oxdiff_exptl_absorpt_empirical_full_min 0.500
