# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_13rly_auto
_database_code_depnum_ccdc_archive 'CCDC 2310064'
loop_
_audit_author_name
_audit_author_address
'Liying Ren'
; Sichuan Normal University
China
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2024-01-11 downloaded from the CCDC.
;
_audit_creation_date             2023-08-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 F6 Na4 O12 Sn4'
_chemical_formula_sum            'C6 F6 Na4 O12 Sn4'
_chemical_formula_weight         944.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.03860(10)
_cell_length_b                   8.8061(2)
_cell_length_c                   9.1295(2)
_cell_angle_alpha                69.581(2)
_cell_angle_beta                 81.532(2)
_cell_angle_gamma                83.003(2)
_cell_volume                     448.710(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4404
_cell_measurement_temperature    302.30(10)
_cell_measurement_theta_max      30.6260
_cell_measurement_theta_min      2.3830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.721
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             430
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.786
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6146
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.786
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.823
_diffrn_reflns_theta_min         2.396
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      302.30(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 0.786
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00   5.00   0.50    0.05    --    4.52 -57.00  60.00  144
  2  ω    -18.00  20.00   0.50    0.05    --   -5.62  57.00   0.00   76
  3  ω     26.00  56.00   0.50    0.05    --   -5.62  57.00   0.00   60
  4  ω     -8.00  79.00   0.50    0.05    --    4.52  19.00-150.00  174
  5  ω    -24.00   6.00   0.50    0.05    --   -5.62 103.00-176.00   60
  6  ω    -20.00  28.00   0.50    0.05    --   -5.62 -99.00  30.00   96
  7  ω     -7.00  20.00   0.50    0.05    --   -5.62 -99.00 -90.00   54
  8  ω    -19.00  28.00   0.50    0.05    --   -5.62 -99.00-150.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0992138000
_diffrn_orient_matrix_UB_12      -0.0137151000
_diffrn_orient_matrix_UB_13      0.0536129000
_diffrn_orient_matrix_UB_21      -0.0593061000
_diffrn_orient_matrix_UB_22      -0.0050279000
_diffrn_orient_matrix_UB_23      -0.0594897000
_diffrn_orient_matrix_UB_31      0.0287109000
_diffrn_orient_matrix_UB_32      -0.0849496000
_diffrn_orient_matrix_UB_33      0.0234041000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2019
_reflns_number_total             2220
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0202
_refine_ls_restrained_S_all      1.021
_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)+(0.0242P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0483
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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
Sn1 Sn 0.83054(3) 1.13810(2) 0.13437(2) 0.01854(7) Uani 1 1 d . . . . .
Sn2 Sn 0.83185(3) 0.56887(2) 0.82029(2) 0.02015(7) Uani 1 1 d . . . . .
Na1 Na 0.8604(2) 0.73528(14) 0.37585(14) 0.0259(3) Uani 1 1 d . . . . .
Na2 Na 1.2912(2) 0.95691(15) 0.42126(15) 0.0296(3) Uani 1 1 d . . . . .
F1 F 0.6385(3) 1.0415(2) 0.34386(19) 0.0305(4) Uani 1 1 d . . . . .
F2 F 1.0601(3) 0.9563(2) 0.2571(2) 0.0296(4) Uani 1 1 d . . . . .
F3 F 0.8686(3) 0.7646(2) 0.6176(2) 0.0335(4) Uani 1 1 d . . . . .
O1 O 0.5403(3) 0.2967(2) 0.6078(3) 0.0232(4) Uani 1 1 d . . . . .
O2 O 0.7879(3) 0.4206(2) 0.6773(3) 0.0251(4) Uani 1 1 d . . . . .
O3 O 0.7533(3) 0.9240(2) 0.0834(2) 0.0226(4) Uani 1 1 d . . . . .
O4 O 0.2013(3) 0.4769(3) 0.7154(3) 0.0259(4) Uani 1 1 d . . . . .
O5 O 0.4565(4) 0.5915(3) 0.7896(3) 0.0285(5) Uani 1 1 d . . . . .
O6 O 0.5471(4) 0.8154(3) -0.0329(3) 0.0331(5) Uani 1 1 d . . . . .
C1 C 0.5890(5) 0.3931(3) 0.6663(3) 0.0181(5) Uani 1 1 d . . . . .
C2 C 0.5853(5) 0.9253(3) 0.0139(3) 0.0191(6) Uani 1 1 d . . . . .
C3 C 0.3971(5) 0.4971(3) 0.7289(3) 0.0188(5) 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
Sn1 Na1 3.4613(12) . ?
Sn1 F1 2.0439(17) . ?
Sn1 F2 2.0989(16) . ?
Sn1 O3 2.2092(19) . ?
Sn1 O6 2.521(2) 2_675 ?
Sn2 F3 2.0473(17) . ?
Sn2 O2 2.204(2) . ?
Sn2 O4 2.454(2) 1_655 ?
Sn2 O5 2.301(2) . ?
Na1 Na2 3.7823(18) 1_455 ?
Na1 Na2 3.7438(16) 2_776 ?
Na1 Na2 3.5871(17) . ?
Na1 F1 2.800(2) . ?
Na1 F2 2.266(2) . ?
Na1 F3 2.318(2) . ?
Na1 O1 2.446(2) 2_666 ?
Na1 O2 2.466(2) 2_766 ?
Na1 O3 2.731(2) . ?
Na1 O4 2.381(2) 2_666 ?
Na2 Na1 3.7438(16) 2_776 ?
Na2 Na1 3.7824(18) 1_655 ?
Na2 Na2 3.362(2) 2_876 ?
Na2 Na2 3.692(3) 2_776 ?
Na2 F1 2.243(2) 1_655 ?
Na2 F1 2.251(2) 2_776 ?
Na2 F2 2.194(2) . ?
Na2 F3 2.447(2) 2_776 ?
Na2 O1 2.424(2) 2_766 ?
F1 Na2 2.243(2) 1_455 ?
F1 Na2 2.251(2) 2_776 ?
F3 Na2 2.447(2) 2_776 ?
O1 Na1 2.446(2) 2_666 ?
O1 Na2 2.424(2) 2_766 ?
O1 C1 1.232(3) . ?
O2 Na1 2.466(2) 2_766 ?
O2 C1 1.278(3) . ?
O3 C2 1.271(3) . ?
O4 Sn2 2.454(2) 1_455 ?
O4 Na1 2.381(2) 2_666 ?
O4 C3 1.246(3) . ?
O5 C3 1.258(3) . ?
O6 Sn1 2.521(2) 2_675 ?
O6 C2 1.243(4) . ?
C1 C3 1.555(4) . ?
C2 C2 1.539(5) 2_675 ?

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
F1 Sn1 Na1 53.99(6) . . ?
F1 Sn1 F2 79.55(8) . . ?
F1 Sn1 O3 84.95(8) . . ?
F1 Sn1 O6 81.44(8) . 2_675 ?
F2 Sn1 Na1 39.24(5) . . ?
F2 Sn1 O3 77.87(7) . . ?
F2 Sn1 O6 143.06(7) . 2_675 ?
O3 Sn1 Na1 52.06(5) . . ?
O3 Sn1 O6 69.12(7) . 2_675 ?
O6 Sn1 Na1 104.71(6) 2_675 . ?
F3 Sn2 O2 88.70(8) . . ?
F3 Sn2 O4 82.86(8) . 1_655 ?
F3 Sn2 O5 87.56(8) . . ?
O2 Sn2 O4 70.56(7) . 1_655 ?
O2 Sn2 O5 72.26(7) . . ?
O5 Sn2 O4 141.72(7) . 1_655 ?
Sn1 Na1 Na2 67.36(3) . . ?
Sn1 Na1 Na2 66.51(3) . 1_455 ?
Sn1 Na1 Na2 63.92(3) . 2_776 ?
Na2 Na1 Na2 53.06(4) 2_776 1_455 ?
Na2 Na1 Na2 60.44(4) . 2_776 ?
Na2 Na1 Na2 110.02(5) . 1_455 ?
F1 Na1 Sn1 36.19(4) . . ?
F1 Na1 Na2 36.10(5) . 1_455 ?
F1 Na1 Na2 77.40(5) . . ?
F1 Na1 Na2 36.80(4) . 2_776 ?
F2 Na1 Sn1 35.88(5) . . ?
F2 Na1 Na2 35.79(5) . . ?
F2 Na1 Na2 68.90(6) . 2_776 ?
F2 Na1 Na2 97.77(6) . 1_455 ?
F2 Na1 F1 62.06(7) . . ?
F2 Na1 F3 89.95(8) . . ?
F2 Na1 O1 130.80(8) . 2_666 ?
F2 Na1 O2 85.04(8) . 2_766 ?
F2 Na1 O3 64.88(7) . . ?
F2 Na1 O4 130.34(9) . 2_666 ?
F3 Na1 Sn1 100.66(6) . . ?
F3 Na1 Na2 61.01(6) . . ?
F3 Na1 Na2 39.46(5) . 2_776 ?
F3 Na1 Na2 79.63(6) . 1_455 ?
F3 Na1 F1 75.98(6) . . ?
F3 Na1 O1 99.44(9) . 2_666 ?
F3 Na1 O2 107.05(8) . 2_766 ?
F3 Na1 O3 137.89(8) . . ?
F3 Na1 O4 136.50(9) . 2_666 ?
O1 Na1 Sn1 95.06(6) 2_666 . ?
O1 Na1 Na2 88.51(6) 2_666 2_776 ?
O1 Na1 Na2 38.83(5) 2_666 1_455 ?
O1 Na1 Na2 148.41(7) 2_666 . ?
O1 Na1 F1 73.61(7) 2_666 . ?
O1 Na1 O2 135.42(8) 2_666 2_766 ?
O1 Na1 O3 76.87(7) 2_666 . ?
O2 Na1 Sn1 113.87(7) 2_766 . ?
O2 Na1 Na2 76.06(6) 2_766 . ?
O2 Na1 Na2 133.97(7) 2_766 2_776 ?
O2 Na1 Na2 172.83(7) 2_766 1_455 ?
O2 Na1 F1 147.07(8) 2_766 . ?
O2 Na1 O3 103.84(8) 2_766 . ?
O3 Na1 Sn1 39.64(4) . . ?
O3 Na1 Na2 98.53(5) . 2_776 ?
O3 Na1 Na2 100.67(6) . . ?
O3 Na1 Na2 71.70(5) . 1_455 ?
O3 Na1 F1 62.62(6) . . ?
O4 Na1 Sn1 121.40(7) 2_666 . ?
O4 Na1 Na2 156.35(7) 2_666 2_776 ?
O4 Na1 Na2 105.83(6) 2_666 1_455 ?
O4 Na1 Na2 142.98(7) 2_666 . ?
O4 Na1 F1 132.76(8) 2_666 . ?
O4 Na1 O1 68.46(7) 2_666 2_666 ?
O4 Na1 O2 67.60(7) 2_666 2_766 ?
O4 Na1 O3 81.90(7) 2_666 . ?
Na1 Na2 Na1 126.95(4) 2_776 1_655 ?
Na1 Na2 Na1 119.56(4) . 2_776 ?
Na1 Na2 Na1 110.02(4) . 1_655 ?
Na1 Na2 Na2 61.88(4) . 2_776 ?
Na2 Na2 Na1 159.19(7) 2_876 . ?
Na2 Na2 Na1 62.88(4) 2_876 1_655 ?
Na2 Na2 Na1 64.06(4) 2_876 2_776 ?
Na2 Na2 Na1 57.68(4) 2_776 2_776 ?
Na2 Na2 Na1 160.42(6) 2_776 1_655 ?
Na2 Na2 Na2 117.69(7) 2_876 2_776 ?
F1 Na2 Na1 48.16(6) 2_776 2_776 ?
F1 Na2 Na1 47.34(5) 1_655 1_655 ?
F1 Na2 Na1 123.31(7) 2_776 . ?
F1 Na2 Na1 89.69(6) 2_776 1_655 ?
F1 Na2 Na1 148.18(7) 1_655 . ?
F1 Na2 Na1 90.81(6) 1_655 2_776 ?
F1 Na2 Na2 41.49(5) 2_776 2_876 ?
F1 Na2 Na2 41.68(5) 1_655 2_876 ?
F1 Na2 Na2 81.78(7) 2_776 2_776 ?
F1 Na2 Na2 147.12(8) 1_655 2_776 ?
F1 Na2 F1 83.18(8) 1_655 2_776 ?
F1 Na2 F3 91.17(8) 1_655 2_776 ?
F1 Na2 F3 84.84(8) 2_776 2_776 ?
F1 Na2 O1 107.59(8) 2_776 2_766 ?
F1 Na2 O1 85.00(8) 1_655 2_766 ?
F2 Na2 Na1 37.14(5) . . ?
F2 Na2 Na1 114.84(7) . 1_655 ?
F2 Na2 Na1 115.78(7) . 2_776 ?
F2 Na2 Na2 70.52(7) . 2_776 ?
F2 Na2 Na2 163.14(9) . 2_876 ?
F2 Na2 F1 151.79(10) . 2_776 ?
F2 Na2 F1 123.35(9) . 1_655 ?
F2 Na2 F3 85.17(8) . 2_776 ?
F2 Na2 O1 86.05(8) . 2_766 ?
F3 Na2 Na1 37.00(5) 2_776 2_776 ?
F3 Na2 Na1 138.50(7) 2_776 1_655 ?
F3 Na2 Na1 107.21(7) 2_776 . ?
F3 Na2 Na2 87.33(7) 2_776 2_876 ?
F3 Na2 Na2 58.51(6) 2_776 2_776 ?
O1 Na2 Na1 71.00(6) 2_766 . ?
O1 Na2 Na1 155.75(7) 2_766 2_776 ?
O1 Na2 Na1 39.26(5) 2_766 1_655 ?
O1 Na2 Na2 98.29(7) 2_766 2_876 ?
O1 Na2 Na2 127.46(8) 2_766 2_776 ?
O1 Na2 F3 166.39(9) 2_766 2_776 ?
Sn1 F1 Na1 89.82(7) . . ?
Sn1 F1 Na2 125.58(9) . 2_776 ?
Sn1 F1 Na2 136.43(9) . 1_455 ?
Na2 F1 Na1 95.04(7) 2_776 . ?
Na2 F1 Na1 96.56(7) 1_455 . ?
Na2 F1 Na2 96.82(8) 1_455 2_776 ?
Sn1 F2 Na1 104.88(8) . . ?
Sn1 F2 Na2 131.22(9) . . ?
Na2 F2 Na1 107.07(8) . . ?
Sn2 F3 Na1 120.27(9) . . ?
Sn2 F3 Na2 126.60(9) . 2_776 ?
Na1 F3 Na2 103.54(8) . 2_776 ?
Na2 O1 Na1 101.91(8) 2_766 2_666 ?
C1 O1 Na1 116.08(18) . 2_666 ?
C1 O1 Na2 135.79(18) . 2_766 ?
Sn2 O2 Na1 111.88(9) . 2_766 ?
C1 O2 Sn2 118.76(18) . . ?
C1 O2 Na1 126.81(18) . 2_766 ?
Sn1 O3 Na1 88.30(7) . . ?
C2 O3 Sn1 122.48(17) . . ?
C2 O3 Na1 130.32(18) . . ?
Na1 O4 Sn2 106.38(8) 2_666 1_455 ?
C3 O4 Sn2 133.04(19) . 1_455 ?
C3 O4 Na1 118.92(19) . 2_666 ?
C3 O5 Sn2 115.96(18) . . ?
C2 O6 Sn1 112.68(18) . 2_675 ?
O1 C1 O2 125.7(3) . . ?
O1 C1 C3 118.9(2) . . ?
O2 C1 C3 115.3(2) . . ?
O3 C2 C2 117.4(3) . 2_675 ?
O6 C2 O3 125.2(3) . . ?
O6 C2 C2 117.4(3) . 2_675 ?
O4 C3 O5 126.9(3) . . ?
O4 C3 C1 116.9(2) . . ?
O5 C3 C1 116.2(2) . . ?

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
Sn1 O3 C2 O6 171.8(2) . . . . ?
Sn1 O3 C2 C2 -8.6(4) . . . 2_675 ?
Sn1 O6 C2 O3 173.2(2) 2_675 . . . ?
Sn1 O6 C2 C2 -6.5(4) 2_675 . . 2_675 ?
Sn2 O2 C1 O1 -170.3(2) . . . . ?
Sn2 O2 C1 C3 11.8(3) . . . . ?
Sn2 O4 C3 O5 -9.3(4) 1_455 . . . ?
Sn2 O4 C3 C1 169.78(17) 1_455 . . . ?
Sn2 O5 C3 O4 172.4(2) . . . . ?
Sn2 O5 C3 C1 -6.7(3) . . . . ?
Na1 O1 C1 O2 176.1(2) 2_666 . . . ?
Na1 O1 C1 C3 -6.0(3) 2_666 . . . ?
Na1 O2 C1 O1 -10.0(4) 2_766 . . . ?
Na1 O2 C1 C3 172.09(16) 2_766 . . . ?
Na1 O3 C2 O6 -68.6(4) . . . . ?
Na1 O3 C2 C2 111.0(3) . . . 2_675 ?
Na1 O4 C3 O5 -172.3(2) 2_666 . . . ?
Na1 O4 C3 C1 6.7(3) 2_666 . . . ?
Na2 O1 C1 O2 29.7(5) 2_766 . . . ?
Na2 O1 C1 C3 -152.4(2) 2_766 . . . ?
O1 C1 C3 O4 -0.2(4) . . . . ?
O1 C1 C3 O5 178.9(3) . . . . ?
O2 C1 C3 O4 177.9(3) . . . . ?
O2 C1 C3 O5 -3.0(4) . . . . ?


_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 1.537
_oxdiff_exptl_absorpt_empirical_full_min 0.787
####################################################################### 
# 
# 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_8rly_auto
_database_code_depnum_ccdc_archive 'CCDC 2310065'
loop_
_audit_author_name
_audit_author_address
'Liying Ren'
; Sichuan Normal University
China
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2024-01-11 downloaded from the CCDC.
;
_audit_creation_date             2023-08-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 H2 F Na O5 Sn'
_chemical_formula_sum            'C2 H2 F Na O5 Sn'
_chemical_formula_weight         266.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.9880(3)
_cell_length_b                   7.2468(4)
_cell_length_c                   8.2925(4)
_cell_angle_alpha                111.020(5)
_cell_angle_beta                 107.986(4)
_cell_angle_gamma                96.873(4)
_cell_volume                     308.53(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2165
_cell_measurement_temperature    299.69(10)
_cell_measurement_theta_max      29.7570
_cell_measurement_theta_min      2.8300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.190
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.871
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             248
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.794
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3829
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.530
_diffrn_reflns_theta_min         2.844
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.69(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 0.794
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     48.00  75.00   0.50    0.05    --    4.52  37.00   0.00   54
  2  ω    -50.00  19.00   0.50    0.05    --    4.52 -57.00-180.00  138
  3  ω    -21.00  11.00   0.50    0.05    --   -5.62 -99.00-150.00   64
  4  ω    -21.00  12.00   0.50    0.05    --   -5.62 -99.00   0.00   66
  5  ω    -78.00  -7.00   0.50    0.05    --   -5.62  -6.00  -0.00  142
  6  ω    -18.00  14.00   0.50    0.05    --   -5.62 -99.00 150.00   64
  7  ω    -19.00  67.00   0.50    0.05    --   -5.62   6.00 175.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1191137000
_diffrn_orient_matrix_UB_12      0.0101528000
_diffrn_orient_matrix_UB_13      -0.0003697000
_diffrn_orient_matrix_UB_21      -0.0022345000
_diffrn_orient_matrix_UB_22      0.0940078000
_diffrn_orient_matrix_UB_23      -0.0080705000
_diffrn_orient_matrix_UB_31      0.0493678000
_diffrn_orient_matrix_UB_32      0.0533678000
_diffrn_orient_matrix_UB_33      0.0987124000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1380
_reflns_number_total             1504
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1504
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      0.984
_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)+(0.0315P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0605
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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
Sn1 Sn 1.08082(4) 0.73359(3) 0.95651(3) 0.02332(10) Uani 1 1 d . . . . .
Na1 Na 0.9074(3) 0.2384(2) 0.5096(2) 0.0289(3) Uani 1 1 d . . . . .
F1 F 0.9720(4) 0.4253(3) 0.8203(3) 0.0281(5) Uani 1 1 d . . . . .
O1 O 0.8639(5) 0.7385(4) 0.6887(3) 0.0252(5) Uani 1 1 d . . . . .
O2 O 0.4999(5) 0.7417(4) 0.5116(4) 0.0299(6) Uani 1 1 d . . . . .
O3 O 0.6842(5) 0.7004(4) 0.9355(3) 0.0297(6) Uani 1 1 d . . . . .
O4 O 0.3099(5) 0.6682(5) 0.7450(4) 0.0341(6) Uani 1 1 d . . . . .
O5 O 0.7518(6) -0.1233(5) 0.3303(4) 0.0333(7) Uani 1 1 d . . . . .
C1 C 0.5316(7) 0.6951(5) 0.7879(5) 0.0239(7) Uani 1 1 d . . . . .
C2 C 0.6369(6) 0.7276(5) 0.6482(5) 0.0212(7) Uani 1 1 d . . . . .
H5A H 0.702(10) -0.168(8) 0.228(8) 0.050(17) Uiso 1 1 d . . . . .
H5B H 0.656(12) -0.162(10) 0.364(9) 0.07(2) Uiso 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
Sn1 F1 2.020(2) . ?
Sn1 O1 2.215(3) . ?
Sn1 O3 2.304(3) . ?
Sn1 O4 2.496(2) 1_655 ?
Na1 Na1 3.895(3) 2_766 ?
Na1 Na1 3.718(3) 2_756 ?
Na1 F1 2.318(2) . ?
Na1 O1 2.479(3) 2_766 ?
Na1 O2 2.416(3) 2_666 ?
Na1 O4 2.480(3) 2_666 ?
Na1 O5 2.480(4) 2_756 ?
Na1 O5 2.390(3) . ?
O1 Na1 2.479(3) 2_766 ?
O1 C2 1.280(4) . ?
O2 Na1 2.416(3) 2_666 ?
O2 C2 1.223(4) . ?
O3 C1 1.266(5) . ?
O4 Sn1 2.496(2) 1_455 ?
O4 Na1 2.480(3) 2_666 ?
O4 C1 1.234(5) . ?
O5 Na1 2.480(4) 2_756 ?
O5 H5A 0.73(6) . ?
O5 H5B 0.78(7) . ?
C1 C2 1.551(5) . ?

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
F1 Sn1 O1 86.59(9) . . ?
F1 Sn1 O3 83.50(10) . . ?
F1 Sn1 O4 78.50(9) . 1_655 ?
O1 Sn1 O3 72.33(9) . . ?
O1 Sn1 O4 69.91(9) . 1_655 ?
O3 Sn1 O4 138.82(9) . 1_655 ?
Na1 Na1 Na1 144.31(8) 2_756 2_766 ?
F1 Na1 Na1 86.78(8) . 2_766 ?
F1 Na1 Na1 105.30(8) . 2_756 ?
F1 Na1 O1 133.55(11) . 2_766 ?
F1 Na1 O2 78.67(10) . 2_666 ?
F1 Na1 O4 123.32(11) . 2_666 ?
F1 Na1 O5 78.66(10) . 2_756 ?
F1 Na1 O5 127.91(11) . . ?
O1 Na1 Na1 61.20(7) 2_766 2_766 ?
O1 Na1 Na1 87.82(8) 2_766 2_756 ?
O1 Na1 O4 66.23(9) 2_766 2_666 ?
O1 Na1 O5 85.60(11) 2_766 2_756 ?
O2 Na1 Na1 95.21(9) 2_666 2_766 ?
O2 Na1 Na1 119.86(10) 2_666 2_756 ?
O2 Na1 O1 132.82(10) 2_666 2_766 ?
O2 Na1 O4 66.87(9) 2_666 2_666 ?
O2 Na1 O5 140.46(11) 2_666 2_756 ?
O4 Na1 Na1 55.06(8) 2_666 2_766 ?
O4 Na1 Na1 130.53(10) 2_666 2_756 ?
O4 Na1 O5 151.56(12) 2_666 2_756 ?
O5 Na1 Na1 39.35(8) 2_756 2_756 ?
O5 Na1 Na1 115.34(10) 2_756 2_766 ?
O5 Na1 Na1 145.02(11) . 2_766 ?
O5 Na1 Na1 41.13(9) . 2_756 ?
O5 Na1 O1 91.18(11) . 2_766 ?
O5 Na1 O2 88.54(11) . 2_666 ?
O5 Na1 O4 95.66(12) . 2_666 ?
O5 Na1 O5 80.48(12) . 2_756 ?
Sn1 F1 Na1 125.40(10) . . ?
Sn1 O1 Na1 115.15(11) . 2_766 ?
C2 O1 Sn1 119.0(2) . . ?
C2 O1 Na1 125.8(2) . 2_766 ?
C2 O2 Na1 118.8(2) . 2_666 ?
C1 O3 Sn1 116.5(2) . . ?
Na1 O4 Sn1 105.65(11) 2_666 1_455 ?
C1 O4 Sn1 128.1(2) . 1_455 ?
C1 O4 Na1 116.2(2) . 2_666 ?
Na1 O5 Na1 99.52(12) . 2_756 ?
Na1 O5 H5A 121(4) . . ?
Na1 O5 H5A 118(5) 2_756 . ?
Na1 O5 H5B 108(5) . . ?
Na1 O5 H5B 98(5) 2_756 . ?
H5A O5 H5B 108(6) . . ?
O3 C1 C2 116.0(3) . . ?
O4 C1 O3 126.8(3) . . ?
O4 C1 C2 117.2(3) . . ?
O1 C2 C1 115.9(3) . . ?
O2 C2 O1 125.8(3) . . ?
O2 C2 C1 118.3(3) . . ?

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
Sn1 O1 C2 O2 175.1(3) . . . . ?
Sn1 O1 C2 C1 -4.5(4) . . . . ?
Sn1 O3 C1 O4 176.2(3) . . . . ?
Sn1 O3 C1 C2 -4.3(4) . . . . ?
Sn1 O4 C1 O3 23.6(6) 1_455 . . . ?
Sn1 O4 C1 C2 -155.9(2) 1_455 . . . ?
Na1 O1 C2 O2 -5.7(5) 2_766 . . . ?
Na1 O1 C2 C1 174.8(2) 2_766 . . . ?
Na1 O2 C2 O1 -171.8(3) 2_666 . . . ?
Na1 O2 C2 C1 7.8(4) 2_666 . . . ?
Na1 O4 C1 O3 163.8(3) 2_666 . . . ?
Na1 O4 C1 C2 -15.7(4) 2_666 . . . ?
O3 C1 C2 O1 5.9(5) . . . . ?
O3 C1 C2 O2 -173.7(3) . . . . ?
O4 C1 C2 O1 -174.5(3) . . . . ?
O4 C1 C2 O2 5.9(5) . . . . ?


_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 1.660
_oxdiff_exptl_absorpt_empirical_full_min 0.621
