# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1953145'
loop_
_audit_author_name
_audit_author_address
'Wenjiao Yao'
;Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-12-16 deposited with the CCDC.	2021-02-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT112_shelx               
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem        41        100 %Fit
RESPONSE: The apparent pseudosymmetry is related to the possibility of cation disorder, which we confirm is not present
;
_vrf_PLAT112_shelx_2             
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem        41        100 %Fit
RESPONSE: The apparent pseudosymmetry is related to the possibility of cation disorder, which we confirm is not present
;
_vrf_PLAT112_shelx_3             
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem        43        100 %Fit
RESPONSE: The apparent pseudosymmetry is related to the possibility of cation disorder, which we confirm is not present
;
_vrf_PLAT112_shelx_4             
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         d        100 %Fit
RESPONSE: The apparent pseudosymmetry is related to the possibility of cation disorder, which we confirm is not present
;
_vrf_PLAT112_shelx_5             
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         d        100 %Fit
RESPONSE: The apparent pseudosymmetry is related to the possibility of cation disorder, which we confirm is not present
;
_vrf_PLAT112_shelx_6             
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         d        100 %Fit
RESPONSE: The apparent pseudosymmetry is related to the possibility of cation disorder, which we confirm is not present
;
_vrf_PLAT112_shelx_7             
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         d        100 %Fit
RESPONSE: The apparent pseudosymmetry is related to the possibility of cation disorder, which we confirm is not present
;
_vrf_PLAT112_shelx_8             
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         d        100 %Fit
RESPONSE: The apparent pseudosymmetry is related to the possibility of cation disorder, which we confirm is not present
;
_vrf_PLAT112_shelx_9             
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         d        100 %Fit
RESPONSE: The apparent pseudosymmetry is related to the possibility of cation disorder, which we confirm is not present
;
_vrf_PLAT113_shelx               
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group      Ia-3d Check
RESPONSE: The apparent pseudosymmetry is related to the possibility of cation disorder, which we confirm is not present
;
# Added during the CSD deposition process: Wednesday 16 December 2020 07:22 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 K12 Mn4 Na4 O48'
_chemical_formula_weight         1837.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           206
_space_group_name_H-M_alt        'I a -3'
_space_group_name_Hall           '-I 2b 2c 3'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z, x, y+1/2'
'z, x+1/2, -y'
'z+1/2, -x, y'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z, x'
'-y, z, x+1/2'
'y, z+1/2, -x'

_cell_length_a                   13.4567(3)
_cell_length_b                   13.4567(3)
_cell_length_c                   13.4567(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2436.78(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8690
_cell_measurement_theta_min      3.71
_cell_measurement_theta_max      30.35

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.504
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    2.214
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.202
_exptl_absorpt_correction_T_max  0.221
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5136
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.709
_diffrn_reflns_theta_max         30.346
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             619
_reflns_number_gt                608
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²+2.5154P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         619
_refine_ls_number_parameters     37
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0209
_refine_ls_wR_factor_ref         0.0608
_refine_ls_wR_factor_gt          0.0604
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.500000 0.00505(13) Uani 1 6 d S T P . .
K1 K 0.500000 0.250000 0.63560(3) 0.00806(13) Uani 1 2 d S T P . .
Na1 Na 0.750000 0.250000 0.250000 0.0069(3) Uani 1 6 d S T P . .
O1 O 0.53589(7) 0.34822(7) 0.46137(7) 0.00926(19) Uani 1 1 d . . . . .
O2 O 0.59293(7) 0.30378(7) 0.31134(7) 0.0104(2) Uani 1 1 d . . . . .
C1 C 0.53716(8) 0.29375(8) 0.38451(8) 0.0056(2) Uani 1 1 d . . . . .


_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 O1 2.1622(9) 29_666 ?
Mn1 O1 2.1622(9) 5 ?
Mn1 O1 2.1622(9) 33_666 ?
Mn1 O1 2.1622(9) 9 ?
Mn1 O1 2.1622(9) 25_666 ?
Mn1 O1 2.1622(9) . ?
Mn1 K1 3.82716(19) 25_666 ?
Mn1 K1 3.82716(19) 33_666 ?
Mn1 K1 3.82716(19) 29_666 ?
Mn1 K1 3.8272(2) 9 ?
Mn1 K1 3.82716(19) 5 ?
Mn1 K1 3.82718(19) . ?
K1 O1 2.7344(10) . ?
K1 O1 2.7344(10) 14_554 ?
K1 O2 2.7713(10) 27_566 ?
K1 O2 2.7713(10) 40_655 ?
K1 O2 2.8255(9) 9 ?
K1 O2 2.8255(9) 24_554 ?
K1 O1 2.9358(10) 29_666 ?
K1 O1 2.9358(10) 43_546 ?
K1 C1 3.3944(11) 29_666 ?
K1 C1 3.3944(11) 43_546 ?
K1 O2 3.4027(9) 29_666 ?
K1 O2 3.4027(9) 43_546 ?
Na1 O2 2.3817(9) . ?
Na1 O2 2.3818(9) 44_565 ?
Na1 O2 2.3818(9) 8_645 ?
Na1 O2 2.3818(9) 47_654 ?
Na1 O2 2.3818(9) 11_556 ?
Na1 O2 2.3818(9) 37_655 ?
O1 C1 1.2678(14) . ?
O2 C1 1.2454(14) . ?
C1 C1 1.545(2) 14_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
O1 Mn1 O1 180.0 29_666 5 ?
O1 Mn1 O1 92.15(3) 29_666 33_666 ?
O1 Mn1 O1 87.85(3) 5 33_666 ?
O1 Mn1 O1 87.85(3) 29_666 9 ?
O1 Mn1 O1 92.15(3) 5 9 ?
O1 Mn1 O1 180.000(15) 33_666 9 ?
O1 Mn1 O1 92.15(3) 29_666 25_666 ?
O1 Mn1 O1 87.85(3) 5 25_666 ?
O1 Mn1 O1 92.15(3) 33_666 25_666 ?
O1 Mn1 O1 87.85(3) 9 25_666 ?
O1 Mn1 O1 87.84(3) 29_666 . ?
O1 Mn1 O1 92.16(3) 5 . ?
O1 Mn1 O1 87.85(3) 33_666 . ?
O1 Mn1 O1 92.15(3) 9 . ?
O1 Mn1 O1 180.0 25_666 . ?
O1 Mn1 K1 130.29(3) 29_666 25_666 ?
O1 Mn1 K1 49.71(3) 5 25_666 ?
O1 Mn1 K1 71.47(2) 33_666 25_666 ?
O1 Mn1 K1 108.53(2) 9 25_666 ?
O1 Mn1 K1 44.30(2) 25_666 25_666 ?
O1 Mn1 K1 135.70(2) . 25_666 ?
O1 Mn1 K1 71.47(2) 29_666 33_666 ?
O1 Mn1 K1 108.53(2) 5 33_666 ?
O1 Mn1 K1 44.30(2) 33_666 33_666 ?
O1 Mn1 K1 135.70(2) 9 33_666 ?
O1 Mn1 K1 130.29(3) 25_666 33_666 ?
O1 Mn1 K1 49.71(3) . 33_666 ?
K1 Mn1 K1 114.778(3) 25_666 33_666 ?
O1 Mn1 K1 44.30(2) 29_666 29_666 ?
O1 Mn1 K1 135.70(2) 5 29_666 ?
O1 Mn1 K1 130.29(3) 33_666 29_666 ?
O1 Mn1 K1 49.71(3) 9 29_666 ?
O1 Mn1 K1 71.47(2) 25_666 29_666 ?
O1 Mn1 K1 108.53(2) . 29_666 ?
K1 Mn1 K1 114.778(3) 25_666 29_666 ?
K1 Mn1 K1 114.778(3) 33_666 29_666 ?
O1 Mn1 K1 108.53(2) 29_666 9 ?
O1 Mn1 K1 71.47(2) 5 9 ?
O1 Mn1 K1 135.70(2) 33_666 9 ?
O1 Mn1 K1 44.30(2) 9 9 ?
O1 Mn1 K1 49.71(3) 25_666 9 ?
O1 Mn1 K1 130.29(3) . 9 ?
K1 Mn1 K1 65.222(3) 25_666 9 ?
K1 Mn1 K1 180.0 33_666 9 ?
K1 Mn1 K1 65.222(3) 29_666 9 ?
O1 Mn1 K1 135.70(2) 29_666 5 ?
O1 Mn1 K1 44.30(2) 5 5 ?
O1 Mn1 K1 49.71(3) 33_666 5 ?
O1 Mn1 K1 130.29(3) 9 5 ?
O1 Mn1 K1 108.53(2) 25_666 5 ?
O1 Mn1 K1 71.47(2) . 5 ?
K1 Mn1 K1 65.222(3) 25_666 5 ?
K1 Mn1 K1 65.222(3) 33_666 5 ?
K1 Mn1 K1 180.0 29_666 5 ?
K1 Mn1 K1 114.778(3) 9 5 ?
O1 Mn1 K1 49.71(3) 29_666 . ?
O1 Mn1 K1 130.29(3) 5 . ?
O1 Mn1 K1 108.53(2) 33_666 . ?
O1 Mn1 K1 71.47(2) 9 . ?
O1 Mn1 K1 135.70(2) 25_666 . ?
O1 Mn1 K1 44.30(2) . . ?
K1 Mn1 K1 180.0 25_666 . ?
K1 Mn1 K1 65.223(3) 33_666 . ?
K1 Mn1 K1 65.222(3) 29_666 . ?
K1 Mn1 K1 114.777(3) 9 . ?
K1 Mn1 K1 114.778(3) 5 . ?
O1 K1 O1 61.94(4) . 14_554 ?
O1 K1 O2 141.10(3) . 27_566 ?
O1 K1 O2 133.25(3) 14_554 27_566 ?
O1 K1 O2 133.25(3) . 40_655 ?
O1 K1 O2 141.10(3) 14_554 40_655 ?
O2 K1 O2 62.84(4) 27_566 40_655 ?
O1 K1 O2 81.35(3) . 9 ?
O1 K1 O2 78.57(3) 14_554 9 ?
O2 K1 O2 132.176(15) 27_566 9 ?
O2 K1 O2 71.06(3) 40_655 9 ?
O1 K1 O2 78.57(3) . 24_554 ?
O1 K1 O2 81.35(3) 14_554 24_554 ?
O2 K1 O2 71.06(3) 27_566 24_554 ?
O2 K1 O2 132.176(15) 40_655 24_554 ?
O2 K1 O2 156.55(4) 9 24_554 ?
O1 K1 O1 63.76(3) . 29_666 ?
O1 K1 O1 124.697(14) 14_554 29_666 ?
O2 K1 O1 96.49(3) 27_566 29_666 ?
O2 K1 O1 76.13(3) 40_655 29_666 ?
O2 K1 O1 83.91(3) 9 29_666 ?
O2 K1 O1 97.83(3) 24_554 29_666 ?
O1 K1 O1 124.697(14) . 43_546 ?
O1 K1 O1 63.76(3) 14_554 43_546 ?
O2 K1 O1 76.13(3) 27_566 43_546 ?
O2 K1 O1 96.49(3) 40_655 43_546 ?
O2 K1 O1 97.83(3) 9 43_546 ?
O2 K1 O1 83.91(3) 24_554 43_546 ?
O1 K1 O1 171.49(4) 29_666 43_546 ?
O1 K1 C1 75.61(3) . 29_666 ?
O1 K1 C1 136.79(3) 14_554 29_666 ?
O2 K1 C1 76.98(3) 27_566 29_666 ?
O2 K1 C1 75.36(3) 40_655 29_666 ?
O2 K1 C1 103.79(3) 9 29_666 ?
O2 K1 C1 82.85(3) 24_554 29_666 ?
O1 K1 C1 21.58(3) 29_666 29_666 ?
O1 K1 C1 152.67(3) 43_546 29_666 ?
O1 K1 C1 136.79(3) . 43_546 ?
O1 K1 C1 75.61(3) 14_554 43_546 ?
O2 K1 C1 75.36(3) 27_566 43_546 ?
O2 K1 C1 76.98(3) 40_655 43_546 ?
O2 K1 C1 82.85(3) 9 43_546 ?
O2 K1 C1 103.79(3) 24_554 43_546 ?
O1 K1 C1 152.67(3) 29_666 43_546 ?
O1 K1 C1 21.58(3) 43_546 43_546 ?
C1 K1 C1 147.47(4) 29_666 43_546 ?
O1 K1 O2 76.91(2) . 29_666 ?
O1 K1 O2 129.61(3) 14_554 29_666 ?
O2 K1 O2 67.73(4) 27_566 29_666 ?
O2 K1 O2 88.27(2) 40_655 29_666 ?
O2 K1 O2 124.37(3) 9 29_666 ?
O2 K1 O2 62.16(3) 24_554 29_666 ?
O1 K1 O2 40.58(2) 29_666 29_666 ?
O1 K1 O2 136.38(2) 43_546 29_666 ?
C1 K1 O2 21.11(2) 29_666 29_666 ?
C1 K1 O2 142.99(3) 43_546 29_666 ?
O1 K1 O2 129.61(3) . 43_546 ?
O1 K1 O2 76.91(2) 14_554 43_546 ?
O2 K1 O2 88.27(2) 27_566 43_546 ?
O2 K1 O2 67.73(4) 40_655 43_546 ?
O2 K1 O2 62.16(3) 9 43_546 ?
O2 K1 O2 124.37(3) 24_554 43_546 ?
O1 K1 O2 136.38(2) 29_666 43_546 ?
O1 K1 O2 40.58(2) 43_546 43_546 ?
C1 K1 O2 142.99(3) 29_666 43_546 ?
C1 K1 O2 21.11(2) 43_546 43_546 ?
O2 K1 O2 152.26(3) 29_666 43_546 ?
O2 Na1 O2 86.14(3) . 44_565 ?
O2 Na1 O2 93.86(3) . 8_645 ?
O2 Na1 O2 180.0 44_565 8_645 ?
O2 Na1 O2 86.14(3) . 47_654 ?
O2 Na1 O2 93.86(3) 44_565 47_654 ?
O2 Na1 O2 86.14(3) 8_645 47_654 ?
O2 Na1 O2 93.87(3) . 11_556 ?
O2 Na1 O2 86.14(3) 44_565 11_556 ?
O2 Na1 O2 93.86(3) 8_645 11_556 ?
O2 Na1 O2 180.00(2) 47_654 11_556 ?
O2 Na1 O2 180.0 . 37_655 ?
O2 Na1 O2 93.86(3) 44_565 37_655 ?
O2 Na1 O2 86.14(3) 8_645 37_655 ?
O2 Na1 O2 93.86(3) 47_654 37_655 ?
O2 Na1 O2 86.14(3) 11_556 37_655 ?
O2 Na1 K1 131.51(2) . 15_645 ?
O2 Na1 K1 63.80(2) 44_565 15_645 ?
O2 Na1 K1 116.20(2) 8_645 15_645 ?
O2 Na1 K1 130.21(2) 47_654 15_645 ?
O2 Na1 K1 49.79(2) 11_556 15_645 ?
O2 Na1 K1 48.49(2) 37_655 15_645 ?
O2 Na1 K1 63.80(2) . 33_666 ?
O2 Na1 K1 49.79(2) 44_565 33_666 ?
O2 Na1 K1 130.21(2) 8_645 33_666 ?
O2 Na1 K1 131.51(2) 47_654 33_666 ?
O2 Na1 K1 48.49(2) 11_556 33_666 ?
O2 Na1 K1 116.20(2) 37_655 33_666 ?
K1 Na1 K1 67.767(4) 15_645 33_666 ?
O2 Na1 K1 116.20(2) . 21_544 ?
O2 Na1 K1 130.21(2) 44_565 21_544 ?
O2 Na1 K1 49.79(2) 8_645 21_544 ?
O2 Na1 K1 48.49(2) 47_654 21_544 ?
O2 Na1 K1 131.51(2) 11_556 21_544 ?
O2 Na1 K1 63.80(2) 37_655 21_544 ?
K1 Na1 K1 112.233(4) 15_645 21_544 ?
K1 Na1 K1 180.0 33_666 21_544 ?
O2 Na1 K1 48.49(2) . 27_565 ?
O2 Na1 K1 116.20(2) 44_565 27_565 ?
O2 Na1 K1 63.80(2) 8_645 27_565 ?
O2 Na1 K1 49.79(2) 47_654 27_565 ?
O2 Na1 K1 130.21(2) 11_556 27_565 ?
O2 Na1 K1 131.51(2) 37_655 27_565 ?
K1 Na1 K1 180.0 15_645 27_565 ?
K1 Na1 K1 112.233(4) 33_666 27_565 ?
K1 Na1 K1 67.767(4) 21_544 27_565 ?
O2 Na1 K1 49.79(2) . 5 ?
O2 Na1 K1 48.49(2) 44_565 5 ?
O2 Na1 K1 131.51(2) 8_645 5 ?
O2 Na1 K1 63.80(2) 47_654 5 ?
O2 Na1 K1 116.20(2) 11_556 5 ?
O2 Na1 K1 130.21(2) 37_655 5 ?
K1 Na1 K1 112.233(4) 15_645 5 ?
K1 Na1 K1 67.767(4) 33_666 5 ?
K1 Na1 K1 112.233(4) 21_544 5 ?
K1 Na1 K1 67.767(4) 27_565 5 ?
O2 Na1 K1 130.21(2) . 41_655 ?
O2 Na1 K1 131.51(2) 44_565 41_655 ?
O2 Na1 K1 48.49(2) 8_645 41_655 ?
O2 Na1 K1 116.20(2) 47_654 41_655 ?
O2 Na1 K1 63.80(2) 11_556 41_655 ?
O2 Na1 K1 49.79(2) 37_655 41_655 ?
K1 Na1 K1 67.767(4) 15_645 41_655 ?
K1 Na1 K1 112.233(4) 33_666 41_655 ?
K1 Na1 K1 67.767(4) 21_544 41_655 ?
K1 Na1 K1 112.233(4) 27_565 41_655 ?
K1 Na1 K1 180.0 5 41_655 ?
C1 O1 Mn1 138.18(8) . . ?
C1 O1 K1 114.99(7) . . ?
Mn1 O1 K1 102.18(3) . . ?
C1 O1 K1 100.03(7) . 33_666 ?
Mn1 O1 K1 96.12(3) . 33_666 ?
K1 O1 K1 93.29(3) . 33_666 ?
C1 O2 Na1 140.88(8) . . ?
C1 O2 K1 111.99(7) . 27_565 ?
Na1 O2 K1 91.45(3) . 27_565 ?
C1 O2 K1 117.05(7) . 5 ?
Na1 O2 K1 90.14(3) . 5 ?
K1 O2 K1 94.96(3) 27_565 5 ?
C1 O2 K1 79.07(7) . 33_666 ?
Na1 O2 K1 77.30(2) . 33_666 ?
K1 O2 K1 168.40(3) 27_565 33_666 ?
K1 O2 K1 82.40(2) 5 33_666 ?
O2 C1 O1 126.20(11) . . ?
O2 C1 C1 118.21(8) . 14_554 ?
O1 C1 C1 115.59(8) . 14_554 ?
O2 C1 K1 79.82(7) . 33_666 ?
O1 C1 K1 58.40(6) . 33_666 ?
C1 C1 K1 139.44(7) 14_554 33_666 ?
O2 C1 K1 48.38(6) . 27_565 ?
O1 C1 K1 153.13(8) . 27_565 ?
C1 C1 K1 77.015(19) 14_554 27_565 ?
K1 C1 K1 128.09(3) 33_666 27_565 ?
O2 C1 K1 151.18(8) . . ?
O1 C1 K1 45.65(6) . . ?
C1 C1 K1 77.121(18) 14_554 . ?
K1 C1 K1 73.92(2) 33_666 . ?
K1 C1 K1 154.14(4) 27_565 . ?

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 O2 C1 O1 91.37(16) . . . . ?
K1 O2 C1 O1 -145.94(10) 27_565 . . . ?
K1 O2 C1 O1 -37.83(15) 5 . . . ?
K1 O2 C1 O1 37.70(11) 33_666 . . . ?
Na1 O2 C1 C1 -87.54(15) . . . 14_554 ?
K1 O2 C1 C1 35.14(14) 27_565 . . 14_554 ?
K1 O2 C1 C1 143.26(10) 5 . . 14_554 ?
K1 O2 C1 C1 -141.22(12) 33_666 . . 14_554 ?
Na1 O2 C1 K1 53.67(11) . . . 33_666 ?
K1 O2 C1 K1 176.36(5) 27_565 . . 33_666 ?
K1 O2 C1 K1 -75.53(5) 5 . . 33_666 ?
Na1 O2 C1 K1 -122.68(14) . . . 27_565 ?
K1 O2 C1 K1 108.11(8) 5 . . 27_565 ?
K1 O2 C1 K1 -176.36(5) 33_666 . . 27_565 ?
Na1 O2 C1 K1 29.2(2) . . . . ?
K1 O2 C1 K1 151.90(12) 27_565 . . . ?
K1 O2 C1 K1 -99.99(15) 5 . . . ?
K1 O2 C1 K1 -24.46(15) 33_666 . . . ?
Mn1 O1 C1 O2 66.13(18) . . . . ?
K1 O1 C1 O2 -143.40(10) . . . . ?
K1 O1 C1 O2 -44.97(13) 33_666 . . . ?
Mn1 O1 C1 C1 -114.93(12) . . . 14_554 ?
K1 O1 C1 C1 35.54(14) . . . 14_554 ?
K1 O1 C1 C1 133.97(10) 33_666 . . 14_554 ?
Mn1 O1 C1 K1 111.09(11) . . . 33_666 ?
K1 O1 C1 K1 -98.44(6) . . . 33_666 ?
Mn1 O1 C1 K1 -1.7(3) . . . 27_565 ?
K1 O1 C1 K1 148.73(13) . . . 27_565 ?
K1 O1 C1 K1 -112.83(16) 33_666 . . 27_565 ?
Mn1 O1 C1 K1 -150.47(14) . . . . ?
K1 O1 C1 K1 98.44(6) 33_666 . . . ?

_refine_diff_density_max         0.388
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.099



