# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1973312'
loop_
_audit_author_name
_audit_author_address
'Feng Xu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-12-20 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'F3 Na3 O8 P2 Sc2'
_chemical_formula_weight         405.83

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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           107
_space_group_name_H-M_alt        'I 4 m m'
_space_group_name_Hall           'I 4 -2'

_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'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'-x, y, z'
'x, -y, z'
'-y, -x, z'
'y, x, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   6.5992(14)
_cell_length_b                   6.5992(14)
_cell_length_c                   10.826(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     471.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    733
_cell_measurement_theta_min      3.6158
_cell_measurement_theta_max      27.4971

_exptl_crystal_description       Prism
_exptl_crystal_colour            White
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.859
_exptl_crystal_F_000             392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.0500
_exptl_crystal_size_min          0.0500
_exptl_absorpt_coefficient_mu    1.995
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7095
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_detector       CCD
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            1964
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.616
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             348
_reflns_number_gt                328
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.898
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+3.0349P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.4(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         348
_refine_ls_number_parameters     41
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1063
_refine_ls_wR_factor_gt          0.1047
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_restrained_S_all      1.150
_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
Sc1 Sc 0.0000 0.0000 0.7220(3) 0.0067(10) Uani 1 8 d S T P . .
F3 F 0.0000 0.0000 0.901(3) 0.032(6) Uani 1 8 d S T P . .
P5 P 0.0000 -0.5000 0.7832(8) 0.0127(7) Uani 1 4 d S T P . .
O1 O 0.0000 -0.315(2) 0.6944(12) 0.021(3) Uani 1 2 d S T P . .
O2 O 0.187(2) -0.5000 0.8629(13) 0.027(3) Uani 1 2 d S T P . .
F2 F 0.0000 0.0000 0.530(3) 0.016(2) Uani 1 8 d S T P . .
F1 F 0.0000 0.0000 0.1554(18) 0.012(4) Uani 1 8 d S TU P . .
Sc2 Sc 0.0000 0.0000 0.3457(3) 0.0148(14) Uani 1 8 d S T P . .
Na1 Na 0.289(3) 0.0000 1.029(6) 0.053(3) Uani 0.2206 2 d S T P . .
Na1' Na 0.2213(10) 0.2213(10) 1.0322(19) 0.053(3) Uani 0.5294 2 d S T 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
Sc1 F3 1.94(3) . ?
Sc1 F2 2.08(3) . ?
Sc1 O1 2.103(13) 4 ?
Sc1 O1 2.103(13) 3 ?
Sc1 O1 2.103(13) 2 ?
Sc1 O1 2.103(13) . ?
Sc1 Na1' 3.314(15) 9_444 ?
Sc1 Na1' 3.314(15) 12_454 ?
Sc1 Na1' 3.314(15) 10_544 ?
Sc1 Na1' 3.314(15) 11_554 ?
Sc1 Na1 3.83(6) 2 ?
Sc1 Na1 3.83(6) 3 ?
F3 Na1 2.36(4) 2 ?
F3 Na1 2.36(4) 4 ?
F3 Na1 2.36(4) 3 ?
F3 Na1 2.36(4) . ?
F3 Na1' 2.506(19) . ?
F3 Na1' 2.506(19) 3 ?
F3 Na1' 2.506(19) 4 ?
F3 Na1' 2.506(19) 2 ?
P5 O2 1.504(15) 3_545 ?
P5 O2 1.504(15) . ?
P5 O1 1.552(13) . ?
P5 O1 1.552(13) 3_545 ?
P5 Na1 3.01(6) 4 ?
P5 Na1 3.01(6) 2_545 ?
P5 Na1 3.08(6) 9_444 ?
P5 Na1 3.08(6) 11_544 ?
O1 Na1' 2.554(18) 9_444 ?
O1 Na1' 2.554(18) 10_544 ?
O1 Na1 2.57(5) 9_444 ?
O1 Na1 2.57(5) 11_544 ?
O2 Sc2 2.077(14) 9_545 ?
O2 Na1 2.59(6) 4 ?
O2 Na1 2.59(6) 2_545 ?
O2 Na1' 2.607(19) 4 ?
O2 Na1' 2.607(19) 1_545 ?
F2 Sc2 1.99(3) . ?
F2 Na1' 2.601(10) 11_554 ?
F2 Na1' 2.601(10) 9_444 ?
F2 Na1' 2.601(9) 12_454 ?
F2 Na1' 2.601(9) 10_544 ?
F1 Sc2 2.06(2) . ?
F1 Na1 2.34(5) 4_554 ?
F1 Na1 2.34(5) 3_554 ?
F1 Na1 2.34(5) 1_554 ?
F1 Na1 2.34(5) 2_554 ?
F1 Na1' 2.459(17) 3_554 ?
F1 Na1' 2.459(17) 1_554 ?
F1 Na1' 2.459(17) 4_554 ?
F1 Na1' 2.459(17) 2_554 ?
Sc2 O2 2.077(14) 12_554 ?
Sc2 O2 2.077(14) 11_544 ?
Sc2 O2 2.077(14) 9_454 ?
Sc2 O2 2.077(14) 10_444 ?
Sc2 Na1' 3.293(16) 11_554 ?
Sc2 Na1' 3.293(16) 12_454 ?
Sc2 Na1' 3.293(16) 10_544 ?
Sc2 Na1' 3.293(16) 9_444 ?
Sc2 Na1 3.92(6) 3_554 ?
Sc2 Na1 3.92(6) 4_554 ?
Na1 Na1' 1.527(8) . ?
Na1 Na1' 1.527(8) 4 ?
Na1 F1 2.34(5) 1_556 ?
Na1 O1 2.57(5) 9 ?
Na1 O1 2.57(5) 11_545 ?
Na1 O2 2.59(6) 4_655 ?
Na1 O2 2.59(6) 2 ?
Na1 Na1 2.69(3) 4 ?
Na1 Na1 2.69(3) 2 ?
Na1 Na1 2.79(4) 3_655 ?
Na1 P5 3.01(6) 2 ?
Na1' Na1 1.527(8) 2 ?
Na1' F1 2.459(17) 1_556 ?
Na1' O1 2.554(18) 12 ?
Na1' O1 2.554(18) 9 ?
Na1' F2 2.601(9) 9 ?
Na1' O2 2.607(19) 1_565 ?
Na1' O2 2.607(19) 2 ?
Na1' Na1' 2.921(13) 4 ?
Na1' Na1' 2.921(13) 2 ?
Na1' Sc2 3.293(16) 9 ?

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
F3 Sc1 F2 180.0 . . ?
F3 Sc1 O1 98.2(4) . 4 ?
F2 Sc1 O1 81.8(4) . 4 ?
F3 Sc1 O1 98.2(4) . 3 ?
F2 Sc1 O1 81.8(4) . 3 ?
O1 Sc1 O1 88.84(12) 4 3 ?
F3 Sc1 O1 98.2(4) . 2 ?
F2 Sc1 O1 81.8(4) . 2 ?
O1 Sc1 O1 163.6(8) 4 2 ?
O1 Sc1 O1 88.84(12) 3 2 ?
F3 Sc1 O1 98.2(4) . . ?
F2 Sc1 O1 81.8(4) . . ?
O1 Sc1 O1 88.84(12) 4 . ?
O1 Sc1 O1 163.6(8) 3 . ?
O1 Sc1 O1 88.84(12) 2 . ?
F3 Sc1 Na1' 128.3(3) . 9_444 ?
F2 Sc1 Na1' 51.7(3) . 9_444 ?
O1 Sc1 Na1' 50.4(3) 4 9_444 ?
O1 Sc1 Na1' 117.4(4) 3 9_444 ?
O1 Sc1 Na1' 117.4(4) 2 9_444 ?
O1 Sc1 Na1' 50.4(3) . 9_444 ?
F3 Sc1 Na1' 128.3(3) . 12_454 ?
F2 Sc1 Na1' 51.7(3) . 12_454 ?
O1 Sc1 Na1' 50.4(3) 4 12_454 ?
O1 Sc1 Na1' 50.4(3) 3 12_454 ?
O1 Sc1 Na1' 117.4(4) 2 12_454 ?
O1 Sc1 Na1' 117.4(4) . 12_454 ?
Na1' Sc1 Na1' 67.4(3) 9_444 12_454 ?
F3 Sc1 Na1' 128.3(3) . 10_544 ?
F2 Sc1 Na1' 51.7(3) . 10_544 ?
O1 Sc1 Na1' 117.4(4) 4 10_544 ?
O1 Sc1 Na1' 117.4(4) 3 10_544 ?
O1 Sc1 Na1' 50.4(3) 2 10_544 ?
O1 Sc1 Na1' 50.4(3) . 10_544 ?
Na1' Sc1 Na1' 67.4(3) 9_444 10_544 ?
Na1' Sc1 Na1' 103.4(6) 12_454 10_544 ?
F3 Sc1 Na1' 128.3(3) . 11_554 ?
F2 Sc1 Na1' 51.7(3) . 11_554 ?
O1 Sc1 Na1' 117.4(4) 4 11_554 ?
O1 Sc1 Na1' 50.4(3) 3 11_554 ?
O1 Sc1 Na1' 50.4(3) 2 11_554 ?
O1 Sc1 Na1' 117.4(4) . 11_554 ?
Na1' Sc1 Na1' 103.4(6) 9_444 11_554 ?
Na1' Sc1 Na1' 67.4(3) 12_454 11_554 ?
Na1' Sc1 Na1' 67.4(3) 10_544 11_554 ?
F3 Sc1 Na1 29.8(6) . 2 ?
F2 Sc1 Na1 150.2(6) . 2 ?
O1 Sc1 Na1 97.1(4) 4 2 ?
O1 Sc1 Na1 68.4(8) 3 2 ?
O1 Sc1 Na1 97.1(4) 2 2 ?
O1 Sc1 Na1 128.0(7) . 2 ?
Na1' Sc1 Na1 144.5(3) 9_444 2 ?
Na1' Sc1 Na1 105.2(6) 12_454 2 ?
Na1' Sc1 Na1 144.5(3) 10_544 2 ?
Na1' Sc1 Na1 105.2(6) 11_554 2 ?
F3 Sc1 Na1 29.8(6) . 3 ?
F2 Sc1 Na1 150.2(6) . 3 ?
O1 Sc1 Na1 68.4(8) 4 3 ?
O1 Sc1 Na1 97.1(4) 3 3 ?
O1 Sc1 Na1 128.0(7) 2 3 ?
O1 Sc1 Na1 97.1(4) . 3 ?
Na1' Sc1 Na1 105.2(6) 9_444 3 ?
Na1' Sc1 Na1 105.2(6) 12_454 3 ?
Na1' Sc1 Na1 144.5(3) 10_544 3 ?
Na1' Sc1 Na1 144.5(3) 11_554 3 ?
Na1 Sc1 Na1 41.1(8) 2 3 ?
Sc1 F3 Na1 126.1(16) . 2 ?
Sc1 F3 Na1 126.1(16) . 4 ?
Na1 F3 Na1 108(3) 2 4 ?
Sc1 F3 Na1 126.1(16) . 3 ?
Na1 F3 Na1 69.7(16) 2 3 ?
Na1 F3 Na1 69.7(16) 4 3 ?
Sc1 F3 Na1 126.1(16) . . ?
Na1 F3 Na1 69.7(16) 2 . ?
Na1 F3 Na1 69.7(16) 4 . ?
Na1 F3 Na1 108(3) 3 . ?
Sc1 F3 Na1' 124.5(6) . . ?
Na1 F3 Na1' 36.4(4) 2 . ?
Na1 F3 Na1' 97.9(15) 4 . ?
Na1 F3 Na1' 97.9(15) 3 . ?
Na1 F3 Na1' 36.4(4) . . ?
Sc1 F3 Na1' 124.5(6) . 3 ?
Na1 F3 Na1' 97.9(15) 2 3 ?
Na1 F3 Na1' 36.4(4) 4 3 ?
Na1 F3 Na1' 36.4(4) 3 3 ?
Na1 F3 Na1' 97.9(15) . 3 ?
Na1' F3 Na1' 111.0(13) . 3 ?
Sc1 F3 Na1' 124.5(6) . 4 ?
Na1 F3 Na1' 97.9(15) 2 4 ?
Na1 F3 Na1' 36.4(4) 4 4 ?
Na1 F3 Na1' 97.9(15) 3 4 ?
Na1 F3 Na1' 36.4(4) . 4 ?
Na1' F3 Na1' 71.3(6) . 4 ?
Na1' F3 Na1' 71.3(6) 3 4 ?
Sc1 F3 Na1' 124.5(6) . 2 ?
Na1 F3 Na1' 36.4(4) 2 2 ?
Na1 F3 Na1' 97.9(15) 4 2 ?
Na1 F3 Na1' 36.4(4) 3 2 ?
Na1 F3 Na1' 97.9(15) . 2 ?
Na1' F3 Na1' 71.3(6) . 2 ?
Na1' F3 Na1' 71.3(6) 3 2 ?
Na1' F3 Na1' 111.0(13) 4 2 ?
O2 P5 O2 110.0(11) 3_545 . ?
O2 P5 O1 110.83(17) 3_545 . ?
O2 P5 O1 110.83(17) . . ?
O2 P5 O1 110.83(17) 3_545 3_545 ?
O2 P5 O1 110.83(17) . 3_545 ?
O1 P5 O1 103.4(11) . 3_545 ?
O2 P5 Na1 59.4(5) 3_545 4 ?
O2 P5 Na1 59.4(5) . 4 ?
O1 P5 Na1 100.7(9) . 4 ?
O1 P5 Na1 155.9(7) 3_545 4 ?
O2 P5 Na1 59.4(5) 3_545 2_545 ?
O2 P5 Na1 59.4(5) . 2_545 ?
O1 P5 Na1 155.9(7) . 2_545 ?
O1 P5 Na1 100.7(9) 3_545 2_545 ?
Na1 P5 Na1 55.2(12) 4 2_545 ?
O2 P5 Na1 98.1(10) 3_545 9_444 ?
O2 P5 Na1 151.9(9) . 9_444 ?
O1 P5 Na1 56.5(5) . 9_444 ?
O1 P5 Na1 56.5(5) 3_545 9_444 ?
Na1 P5 Na1 142.2(4) 4 9_444 ?
Na1 P5 Na1 142.2(4) 2_545 9_444 ?
O2 P5 Na1 151.9(9) 3_545 11_544 ?
O2 P5 Na1 98.1(10) . 11_544 ?
O1 P5 Na1 56.5(5) . 11_544 ?
O1 P5 Na1 56.5(5) 3_545 11_544 ?
Na1 P5 Na1 142.2(4) 4 11_544 ?
Na1 P5 Na1 142.2(4) 2_545 11_544 ?
Na1 P5 Na1 53.8(15) 9_444 11_544 ?
P5 O1 Sc1 133.5(9) . . ?
P5 O1 Na1' 120.0(5) . 9_444 ?
Sc1 O1 Na1' 90.2(4) . 9_444 ?
P5 O1 Na1' 120.0(5) . 10_544 ?
Sc1 O1 Na1' 90.2(4) . 10_544 ?
Na1' O1 Na1' 92.1(9) 9_444 10_544 ?
P5 O1 Na1 93.3(10) . 9_444 ?
Sc1 O1 Na1 124.6(7) . 9_444 ?
Na1' O1 Na1 34.7(4) 9_444 9_444 ?
Na1' O1 Na1 87.6(14) 10_544 9_444 ?
P5 O1 Na1 93.3(10) . 11_544 ?
Sc1 O1 Na1 124.6(8) . 11_544 ?
Na1' O1 Na1 87.6(14) 9_444 11_544 ?
Na1' O1 Na1 34.7(4) 10_544 11_544 ?
Na1 O1 Na1 65.6(18) 9_444 11_544 ?
P5 O2 Sc2 139.8(9) . 9_545 ?
P5 O2 Na1 90.6(10) . 4 ?
Sc2 O2 Na1 122.4(9) 9_545 4 ?
P5 O2 Na1 90.6(10) . 2_545 ?
Sc2 O2 Na1 122.4(9) 9_545 2_545 ?
Na1 O2 Na1 65.1(14) 4 2_545 ?
P5 O2 Na1' 118.4(6) . 4 ?
Sc2 O2 Na1' 88.6(5) 9_545 4 ?
Na1 O2 Na1' 34.2(5) 4 4 ?
Na1 O2 Na1' 86.1(12) 2_545 4 ?
P5 O2 Na1' 118.4(6) . 1_545 ?
Sc2 O2 Na1' 88.6(5) 9_545 1_545 ?
Na1 O2 Na1' 86.1(12) 4 1_545 ?
Na1 O2 Na1' 34.2(5) 2_545 1_545 ?
Na1' O2 Na1' 89.7(8) 4 1_545 ?
Sc2 F2 Sc1 180.0 . . ?
Sc2 F2 Na1' 90.6(7) . 11_554 ?
Sc1 F2 Na1' 89.4(7) . 11_554 ?
Sc2 F2 Na1' 90.6(7) . 9_444 ?
Sc1 F2 Na1' 89.4(7) . 9_444 ?
Na1' F2 Na1' 178.9(14) 11_554 9_444 ?
Sc2 F2 Na1' 90.6(7) . 12_454 ?
Sc1 F2 Na1' 89.4(7) . 12_454 ?
Na1' F2 Na1' 89.995(15) 11_554 12_454 ?
Na1' F2 Na1' 89.995(15) 9_444 12_454 ?
Sc2 F2 Na1' 90.6(7) . 10_544 ?
Sc1 F2 Na1' 89.4(7) . 10_544 ?
Na1' F2 Na1' 89.995(15) 11_554 10_544 ?
Na1' F2 Na1' 89.995(15) 9_444 10_544 ?
Na1' F2 Na1' 178.9(14) 12_454 10_544 ?
Sc2 F1 Na1 125.6(14) . 4_554 ?
Sc2 F1 Na1 125.6(14) . 3_554 ?
Na1 F1 Na1 70.2(14) 4_554 3_554 ?
Sc2 F1 Na1 125.6(14) . 1_554 ?
Na1 F1 Na1 70.2(14) 4_554 1_554 ?
Na1 F1 Na1 109(3) 3_554 1_554 ?
Sc2 F1 Na1 125.6(14) . 2_554 ?
Na1 F1 Na1 109(3) 4_554 2_554 ?
Na1 F1 Na1 70.2(14) 3_554 2_554 ?
Na1 F1 Na1 70.2(14) 1_554 2_554 ?
Sc2 F1 Na1' 122.8(5) . 3_554 ?
Na1 F1 Na1' 37.0(3) 4_554 3_554 ?
Na1 F1 Na1' 37.0(3) 3_554 3_554 ?
Na1 F1 Na1' 99.6(12) 1_554 3_554 ?
Na1 F1 Na1' 99.6(12) 2_554 3_554 ?
Sc2 F1 Na1' 122.8(5) . 1_554 ?
Na1 F1 Na1' 99.6(12) 4_554 1_554 ?
Na1 F1 Na1' 99.6(12) 3_554 1_554 ?
Na1 F1 Na1' 37.0(3) 1_554 1_554 ?
Na1 F1 Na1' 37.0(3) 2_554 1_554 ?
Na1' F1 Na1' 114.3(9) 3_554 1_554 ?
Sc2 F1 Na1' 122.8(5) . 4_554 ?
Na1 F1 Na1' 37.0(3) 4_554 4_554 ?
Na1 F1 Na1' 99.6(12) 3_554 4_554 ?
Na1 F1 Na1' 37.0(3) 1_554 4_554 ?
Na1 F1 Na1' 99.6(12) 2_554 4_554 ?
Na1' F1 Na1' 72.9(5) 3_554 4_554 ?
Na1' F1 Na1' 72.9(5) 1_554 4_554 ?
Sc2 F1 Na1' 122.8(5) . 2_554 ?
Na1 F1 Na1' 99.6(12) 4_554 2_554 ?
Na1 F1 Na1' 37.0(3) 3_554 2_554 ?
Na1 F1 Na1' 99.6(12) 1_554 2_554 ?
Na1 F1 Na1' 37.0(3) 2_554 2_554 ?
Na1' F1 Na1' 72.9(5) 3_554 2_554 ?
Na1' F1 Na1' 72.9(5) 1_554 2_554 ?
Na1' F1 Na1' 114.3(9) 4_554 2_554 ?
F2 Sc2 F1 180.0 . . ?
F2 Sc2 O2 84.8(4) . 12_554 ?
F1 Sc2 O2 95.2(4) . 12_554 ?
F2 Sc2 O2 84.8(4) . 11_544 ?
F1 Sc2 O2 95.2(4) . 11_544 ?
O2 Sc2 O2 89.54(8) 12_554 11_544 ?
F2 Sc2 O2 84.8(4) . 9_454 ?
F1 Sc2 O2 95.2(4) . 9_454 ?
O2 Sc2 O2 89.54(8) 12_554 9_454 ?
O2 Sc2 O2 169.7(9) 11_544 9_454 ?
F2 Sc2 O2 84.8(4) . 10_444 ?
F1 Sc2 O2 95.2(4) . 10_444 ?
O2 Sc2 O2 169.7(9) 12_554 10_444 ?
O2 Sc2 O2 89.54(8) 11_544 10_444 ?
O2 Sc2 O2 89.54(8) 9_454 10_444 ?
F2 Sc2 Na1' 52.2(3) . 11_554 ?
F1 Sc2 Na1' 127.8(3) . 11_554 ?
O2 Sc2 Na1' 52.3(3) 12_554 11_554 ?
O2 Sc2 Na1' 52.3(3) 11_544 11_554 ?
O2 Sc2 Na1' 120.1(4) 9_454 11_554 ?
O2 Sc2 Na1' 120.1(4) 10_444 11_554 ?
F2 Sc2 Na1' 52.2(3) . 12_454 ?
F1 Sc2 Na1' 127.8(3) . 12_454 ?
O2 Sc2 Na1' 52.3(3) 12_554 12_454 ?
O2 Sc2 Na1' 120.1(4) 11_544 12_454 ?
O2 Sc2 Na1' 52.3(3) 9_454 12_454 ?
O2 Sc2 Na1' 120.1(4) 10_444 12_454 ?
Na1' Sc2 Na1' 67.9(3) 11_554 12_454 ?
F2 Sc2 Na1' 52.2(3) . 10_544 ?
F1 Sc2 Na1' 127.8(3) . 10_544 ?
O2 Sc2 Na1' 120.1(4) 12_554 10_544 ?
O2 Sc2 Na1' 52.3(3) 11_544 10_544 ?
O2 Sc2 Na1' 120.1(4) 9_454 10_544 ?
O2 Sc2 Na1' 52.3(3) 10_444 10_544 ?
Na1' Sc2 Na1' 67.9(3) 11_554 10_544 ?
Na1' Sc2 Na1' 104.3(6) 12_454 10_544 ?
F2 Sc2 Na1' 52.2(3) . 9_444 ?
F1 Sc2 Na1' 127.8(3) . 9_444 ?
O2 Sc2 Na1' 120.1(4) 12_554 9_444 ?
O2 Sc2 Na1' 120.1(4) 11_544 9_444 ?
O2 Sc2 Na1' 52.3(3) 9_454 9_444 ?
O2 Sc2 Na1' 52.3(3) 10_444 9_444 ?
Na1' Sc2 Na1' 104.3(6) 11_554 9_444 ?
Na1' Sc2 Na1' 67.9(3) 12_454 9_444 ?
Na1' Sc2 Na1' 67.9(3) 10_544 9_444 ?
F2 Sc2 Na1 150.9(5) . 3_554 ?
F1 Sc2 Na1 29.1(5) . 3_554 ?
O2 Sc2 Na1 94.5(4) 12_554 3_554 ?
O2 Sc2 Na1 124.2(6) 11_544 3_554 ?
O2 Sc2 Na1 66.1(7) 9_454 3_554 ?
O2 Sc2 Na1 94.5(4) 10_444 3_554 ?
Na1' Sc2 Na1 143.9(3) 11_554 3_554 ?
Na1' Sc2 Na1 105.3(5) 12_454 3_554 ?
Na1' Sc2 Na1 143.9(3) 10_544 3_554 ?
Na1' Sc2 Na1 105.3(5) 9_444 3_554 ?
F2 Sc2 Na1 150.9(5) . 4_554 ?
F1 Sc2 Na1 29.1(5) . 4_554 ?
O2 Sc2 Na1 124.2(6) 12_554 4_554 ?
O2 Sc2 Na1 94.5(4) 11_544 4_554 ?
O2 Sc2 Na1 94.5(4) 9_454 4_554 ?
O2 Sc2 Na1 66.1(7) 10_444 4_554 ?
Na1' Sc2 Na1 143.9(3) 11_554 4_554 ?
Na1' Sc2 Na1 143.9(3) 12_454 4_554 ?
Na1' Sc2 Na1 105.3(5) 10_544 4_554 ?
Na1' Sc2 Na1 105.3(5) 9_444 4_554 ?
Na1 Sc2 Na1 40.2(6) 3_554 4_554 ?
Na1' Na1 Na1' 146.1(17) . 4 ?
Na1' Na1 F1 75.6(17) . 1_556 ?
Na1' Na1 F1 75.6(17) 4 1_556 ?
Na1' Na1 F3 77.1(14) . . ?
Na1' Na1 F3 77.1(14) 4 . ?
F1 Na1 F3 71.7(6) 1_556 . ?
Na1' Na1 O1 72.0(16) . 9 ?
Na1' Na1 O1 127(3) 4 9 ?
F1 Na1 O1 92(2) 1_556 9 ?
F3 Na1 O1 147.9(9) . 9 ?
Na1' Na1 O1 127(3) . 11_545 ?
Na1' Na1 O1 72.0(16) 4 11_545 ?
F1 Na1 O1 92(2) 1_556 11_545 ?
F3 Na1 O1 147.9(9) . 11_545 ?
O1 Na1 O1 56.5(13) 9 11_545 ?
Na1' Na1 O2 129(3) . 4_655 ?
Na1' Na1 O2 73.5(17) 4 4_655 ?
F1 Na1 O2 147.4(8) 1_556 4_655 ?
F3 Na1 O2 91(2) . 4_655 ?
O1 Na1 O2 114.6(7) 9 4_655 ?
O1 Na1 O2 88.1(5) 11_545 4_655 ?
Na1' Na1 O2 73.5(17) . 2 ?
Na1' Na1 O2 129(3) 4 2 ?
F1 Na1 O2 147.4(8) 1_556 2 ?
F3 Na1 O2 91(2) . 2 ?
O1 Na1 O2 88.1(5) 9 2 ?
O1 Na1 O2 114.6(7) 11_545 2 ?
O2 Na1 O2 56.8(15) 4_655 2 ?
Na1' Na1 Na1 118.1(8) . 4 ?
Na1' Na1 Na1 28.1(8) 4 4 ?
F1 Na1 Na1 54.9(7) 1_556 4 ?
F3 Na1 Na1 55.2(8) . 4 ?
O1 Na1 Na1 135.9(13) 9 4 ?
O1 Na1 Na1 92.8(3) 11_545 4 ?
O2 Na1 Na1 92.5(4) 4_655 4 ?
O2 Na1 Na1 135.8(12) 2 4 ?
Na1' Na1 Na1 28.1(8) . 2 ?
Na1' Na1 Na1 118.1(8) 4 2 ?
F1 Na1 Na1 54.9(7) 1_556 2 ?
F3 Na1 Na1 55.2(8) . 2 ?
O1 Na1 Na1 92.8(3) 9 2 ?
O1 Na1 Na1 135.9(13) 11_545 2 ?
O2 Na1 Na1 135.8(12) 4_655 2 ?
O2 Na1 Na1 92.5(4) 2 2 ?
Na1 Na1 Na1 90.000(5) 4 2 ?
Na1' Na1 Na1 106.9(8) . 3_655 ?
Na1' Na1 Na1 106.9(8) 4 3_655 ?
F1 Na1 Na1 144.4(14) 1_556 3_655 ?
F3 Na1 Na1 143.9(16) . 3_655 ?
O1 Na1 Na1 57.2(9) 9 3_655 ?
O1 Na1 Na1 57.2(9) 11_545 3_655 ?
O2 Na1 Na1 57.4(7) 4_655 3_655 ?
O2 Na1 Na1 57.4(7) 2 3_655 ?
Na1 Na1 Na1 135.000(3) 4 3_655 ?
Na1 Na1 Na1 135.00(2) 2 3_655 ?
Na1' Na1 P5 99(3) . 2 ?
Na1' Na1 P5 99(3) 4 2 ?
F1 Na1 P5 153.2(19) 1_556 2 ?
F3 Na1 P5 82(2) . 2 ?
O1 Na1 P5 111.3(10) 9 2 ?
O1 Na1 P5 111.3(10) 11_545 2 ?
O2 Na1 P5 30.0(9) 4_655 2 ?
O2 Na1 P5 30.0(9) 2 2 ?
Na1 Na1 P5 109.1(4) 4 2 ?
Na1 Na1 P5 109.1(4) 2 2 ?
Na1 Na1 P5 62.4(6) 3_655 2 ?
Na1 Na1' Na1 123.8(15) 2 . ?
Na1 Na1' F1 67.4(19) 2 1_556 ?
Na1 Na1' F1 67.4(19) . 1_556 ?
Na1 Na1' F3 66.5(16) 2 . ?
Na1 Na1' F3 66.5(16) . . ?
F1 Na1' F3 67.3(4) 1_556 . ?
Na1 Na1' O1 73.3(19) 2 12 ?
Na1 Na1' O1 137(3) . 12 ?
F1 Na1' O1 89.9(6) 1_556 12 ?
F3 Na1' O1 138.9(5) . 12 ?
Na1 Na1' O1 137(3) 2 9 ?
Na1 Na1' O1 73.3(19) . 9 ?
F1 Na1' O1 89.9(6) 1_556 9 ?
F3 Na1' O1 138.9(5) . 9 ?
O1 Na1' O1 70.4(7) 12 9 ?
Na1 Na1' F2 118.0(8) 2 9 ?
Na1 Na1' F2 118.0(8) . 9 ?
F1 Na1' F2 147.7(10) 1_556 9 ?
F3 Na1' F2 145.0(11) . 9 ?
O1 Na1' F2 64.2(6) 12 9 ?
O1 Na1' F2 64.2(6) 9 9 ?
Na1 Na1' O2 72(2) 2 1_565 ?
Na1 Na1' O2 133(3) . 1_565 ?
F1 Na1' O2 138.4(4) 1_556 1_565 ?
F3 Na1' O2 87.8(7) . 1_565 ?
O1 Na1' O2 88.1(2) 12 1_565 ?
O1 Na1' O2 127.9(4) 9 1_565 ?
F2 Na1' O2 63.7(6) 9 1_565 ?
Na1 Na1' O2 133(3) 2 2 ?
Na1 Na1' O2 72(2) . 2 ?
F1 Na1' O2 138.4(4) 1_556 2 ?
F3 Na1' O2 87.8(7) . 2 ?
O1 Na1' O2 127.9(4) 12 2 ?
O1 Na1' O2 88.1(2) 9 2 ?
F2 Na1' O2 63.7(6) 9 2 ?
O2 Na1' O2 68.3(7) 1_565 2 ?
Na1 Na1' Na1' 106.9(8) 2 4 ?
Na1 Na1' Na1' 17.0(9) . 4 ?
F1 Na1' Na1' 53.6(2) 1_556 4 ?
F3 Na1' Na1' 54.4(3) . 4 ?
O1 Na1' Na1' 136.1(4) 12 4 ?
O1 Na1' Na1' 84.6(3) 9 4 ?
F2 Na1' Na1' 134.997(7) 9 4 ?
O2 Na1' Na1' 134.9(4) 1_565 4 ?
O2 Na1' Na1' 85.0(4) 2 4 ?
Na1 Na1' Na1' 17.0(9) 2 2 ?
Na1 Na1' Na1' 106.9(8) . 2 ?
F1 Na1' Na1' 53.6(2) 1_556 2 ?
F3 Na1' Na1' 54.4(3) . 2 ?
O1 Na1' Na1' 84.6(3) 12 2 ?
O1 Na1' Na1' 136.1(4) 9 2 ?
F2 Na1' Na1' 134.997(7) 9 2 ?
O2 Na1' Na1' 85.0(4) 1_565 2 ?
O2 Na1' Na1' 134.9(4) 2 2 ?
Na1' Na1' Na1' 90.000(4) 4 2 ?
Na1 Na1' Sc2 111(2) 2 9 ?
Na1 Na1' Sc2 111(2) . 9 ?
F1 Na1' Sc2 175.0(7) 1_556 9 ?
F3 Na1' Sc2 107.7(8) . 9 ?
O1 Na1' Sc2 94.2(4) 12 9 ?
O1 Na1' Sc2 94.2(4) 9 9 ?
F2 Na1' Sc2 37.3(6) 9 9 ?
O2 Na1' Sc2 39.1(4) 1_565 9 ?
O2 Na1' Sc2 39.1(4) 2 9 ?
Na1' Na1' Sc2 123.95(16) 4 9 ?
Na1' Na1' Sc2 123.95(16) 2 9 ?

_refine_diff_density_max         1.098
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.136

_shelxl_version_number           2014-3

