# Supplementary Information (SI) for EES Batteries.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_Rb
_database_code_depnum_ccdc_archive 'CCDC 2529360'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2026-02-06 deposited with the CCDC.	2026-05-06 downloaded from the CCDC.
;

_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            'C2 F6 N O4 Rb S2'
_chemical_formula_weight         365.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Rb Rb -0.4688 1.6079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   8.1792(5)
_cell_length_b                   10.6823(5)
_cell_length_c                   11.4178(7)
_cell_angle_alpha                101.302(5)
_cell_angle_beta                 101.707(6)
_cell_angle_gamma                90.023(4)
_cell_volume                     957.07(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    8657
_cell_measurement_theta_min      3.8950
_cell_measurement_theta_max      71.1390



_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.537
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    12.244
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?

_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.94a (Rigaku Oxford Diffraction, 2025)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microsource tube'
_diffrn_measurement_device_type  'Rigaku Synergy-i'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11581
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.036
_diffrn_reflns_theta_max         71.634
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             3603
_reflns_number_gt                3217
_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       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL in WinGX'
_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)+(0.1176P)²] 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         3603
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1500
_refine_ls_wR_factor_gt          0.1450
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_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
Rb1 Rb 0.72339(5) 1.04825(4) 0.47392(4) 0.02611(18) Uani 1 1 d . . . . .
Rb2 Rb 0.25939(5) 0.54475(4) 0.47012(4) 0.02596(18) Uani 1 1 d . . . . .
S1 S 1.00070(13) 0.81592(10) 0.67834(9) 0.0238(3) Uani 1 1 d . . . . .
S2 S 0.66415(13) 0.78034(9) 0.68875(9) 0.0228(3) Uani 1 1 d . . . . .
S3 S 0.44158(13) 0.27919(10) 0.69470(9) 0.0239(3) Uani 1 1 d . . . . .
S4 S 0.10004(13) 0.31926(10) 0.68329(9) 0.0245(3) Uani 1 1 d . . . . .
F1 F 1.2214(4) 0.9804(3) 0.8200(3) 0.0406(7) Uani 1 1 d . . . . .
F2 F 1.1248(4) 0.8474(3) 0.9127(2) 0.0408(7) Uani 1 1 d . . . . .
F3 F 0.9749(4) 1.0014(3) 0.8605(3) 0.0393(7) Uani 1 1 d . . . . .
F4 F 0.7406(4) 0.8490(3) 0.9277(3) 0.0449(7) Uani 1 1 d . . . . .
F5 F 0.6586(4) 0.6524(3) 0.8600(3) 0.0410(7) Uani 1 1 d . . . . .
F6 F 0.4801(4) 0.8000(4) 0.8501(3) 0.0488(8) Uani 1 1 d . . . . .
F7 F 0.7163(4) 0.2991(4) 0.8569(3) 0.0514(8) Uani 1 1 d . . . . .
F8 F 0.5385(4) 0.1583(3) 0.8728(3) 0.0457(8) Uani 1 1 d . . . . .
F9 F 0.5020(4) 0.3586(3) 0.9317(2) 0.0437(7) Uani 1 1 d . . . . .
F10 F 0.2267(4) 0.5056(3) 0.8647(3) 0.0487(8) Uani 1 1 d . . . . .
F11 F 0.0998(4) 0.3537(3) 0.9164(3) 0.0474(8) Uani 1 1 d . . . . .
F12 F -0.0420(4) 0.4869(3) 0.8210(3) 0.0430(7) Uani 1 1 d . . . . .
O1 O 0.9581(4) 0.9062(3) 0.6002(3) 0.0294(7) Uani 1 1 d . . . . .
O2 O 1.1336(4) 0.7333(3) 0.6558(3) 0.0295(7) Uani 1 1 d . . . . .
O3 O 0.6341(4) 0.9089(3) 0.6742(3) 0.0291(7) Uani 1 1 d . . . . .
O4 O 0.5510(4) 0.6810(3) 0.6109(3) 0.0302(7) Uani 1 1 d . . . . .
O5 O 0.4667(4) 0.4065(3) 0.6775(3) 0.0291(7) Uani 1 1 d . . . . .
O6 O 0.5078(4) 0.1771(3) 0.6187(3) 0.0288(7) Uani 1 1 d . . . . .
O7 O 0.1021(4) 0.4083(3) 0.6038(3) 0.0317(7) Uani 1 1 d . . . . .
O8 O -0.0470(4) 0.2377(3) 0.6596(3) 0.0310(7) Uani 1 1 d . . . . .
N1 N 0.8492(5) 0.7345(3) 0.6937(3) 0.0260(8) Uani 1 1 d . . . . .
N2 N 0.2576(5) 0.2364(3) 0.7004(3) 0.0252(8) Uani 1 1 d . . . . .
C1 C 1.0856(6) 0.9172(5) 0.8281(5) 0.0330(10) Uani 1 1 d . . . . .
C2 C 0.6359(6) 0.7702(5) 0.8422(4) 0.0319(10) Uani 1 1 d . . . . .
C3 C 0.5557(6) 0.2732(5) 0.8492(4) 0.0318(10) Uani 1 1 d . . . . .
C4 C 0.0981(6) 0.4223(5) 0.8314(4) 0.0329(10) 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
Rb1 O1 2.794(3) . ?
Rb1 O6 2.834(3) 1_565 ?
Rb1 O6 2.946(3) 2_666 ?
Rb1 O1 2.966(3) 2_776 ?
Rb1 O8 2.969(3) 1_665 ?
Rb1 O3 3.149(3) 2_676 ?
Rb1 O3 3.161(3) . ?
Rb1 N2 3.314(4) 2_666 ?
Rb1 O2 3.327(3) 2_776 ?
Rb1 F1 3.431(3) 2_776 ?
Rb1 S1 3.5775(12) 2_776 ?
Rb1 S3 3.7502(12) 2_666 ?
Rb2 O7 2.789(3) . ?
Rb2 O4 2.813(3) . ?
Rb2 O4 2.964(3) 2_666 ?
Rb2 O2 2.970(3) 1_455 ?
Rb2 O7 2.977(3) 2_566 ?
Rb2 O5 3.163(3) 2_666 ?
Rb2 N1 3.212(4) 2_666 ?
Rb2 O5 3.226(3) . ?
Rb2 O8 3.305(3) 2_566 ?
Rb2 F12 3.389(3) 2_566 ?
Rb2 S4 3.5683(11) 2_566 ?
Rb2 S2 3.7060(11) 2_666 ?
S1 O2 1.432(3) . ?
S1 O1 1.435(3) . ?
S1 N1 1.572(4) . ?
S1 C1 1.835(5) . ?
S2 O3 1.430(3) . ?
S2 O4 1.438(3) . ?
S2 N1 1.584(4) . ?
S2 C2 1.837(5) . ?
S3 O5 1.432(3) . ?
S3 O6 1.433(3) . ?
S3 N2 1.590(4) . ?
S3 C3 1.834(5) . ?
S4 O8 1.433(3) . ?
S4 O7 1.440(3) . ?
S4 N2 1.565(3) . ?
S4 C4 1.831(5) . ?
F1 C1 1.328(6) . ?
F2 C1 1.323(6) . ?
F3 C1 1.331(5) . ?
F4 C2 1.317(6) . ?
F5 C2 1.321(6) . ?
F6 C2 1.330(6) . ?
F7 C3 1.323(6) . ?
F8 C3 1.321(6) . ?
F9 C3 1.321(6) . ?
F10 C4 1.322(6) . ?
F11 C4 1.324(6) . ?
F12 C4 1.334(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
O1 Rb1 O6 113.19(9) . 1_565 ?
O1 Rb1 O6 91.18(9) . 2_666 ?
O6 Rb1 O6 92.81(8) 1_565 2_666 ?
O1 Rb1 O1 74.45(10) . 2_776 ?
O6 Rb1 O1 139.93(9) 1_565 2_776 ?
O6 Rb1 O1 127.04(9) 2_666 2_776 ?
O1 Rb1 O8 74.08(9) . 1_665 ?
O6 Rb1 O8 77.09(9) 1_565 1_665 ?
O6 Rb1 O8 156.58(9) 2_666 1_665 ?
O1 Rb1 O8 67.18(9) 2_776 1_665 ?
O1 Rb1 O3 153.42(9) . 2_676 ?
O6 Rb1 O3 65.67(9) 1_565 2_676 ?
O6 Rb1 O3 62.86(8) 2_666 2_676 ?
O1 Rb1 O3 124.83(8) 2_776 2_676 ?
O8 Rb1 O3 128.06(9) 1_665 2_676 ?
O1 Rb1 O3 58.75(9) . . ?
O6 Rb1 O3 63.87(8) 1_565 . ?
O6 Rb1 O3 64.31(8) 2_666 . ?
O1 Rb1 O3 132.73(8) 2_776 . ?
O8 Rb1 O3 92.33(9) 1_665 . ?
O3 Rb1 O3 101.64(7) 2_676 . ?
O1 Rb1 N2 70.84(9) . 2_666 ?
O6 Rb1 N2 138.14(9) 1_565 2_666 ?
O6 Rb1 N2 45.60(9) 2_666 2_666 ?
O1 Rb1 N2 81.94(9) 2_776 2_666 ?
O8 Rb1 N2 138.19(9) 1_665 2_666 ?
O3 Rb1 N2 92.42(8) 2_676 2_666 ?
O3 Rb1 N2 88.49(8) . 2_666 ?
O1 Rb1 O2 117.55(8) . 2_776 ?
O6 Rb1 O2 105.86(8) 1_565 2_776 ?
O6 Rb1 O2 133.90(8) 2_666 2_776 ?
O1 Rb1 O2 45.24(8) 2_776 2_776 ?
O8 Rb1 O2 69.52(8) 1_665 2_776 ?
O3 Rb1 O2 86.80(8) 2_676 2_776 ?
O3 Rb1 O2 161.24(8) . 2_776 ?
N2 Rb1 O2 108.06(8) 2_666 2_776 ?
O1 Rb1 F1 109.79(9) . 2_776 ?
O6 Rb1 F1 137.02(8) 1_565 2_776 ?
O6 Rb1 F1 86.63(8) 2_666 2_776 ?
O1 Rb1 F1 53.93(8) 2_776 2_776 ?
O8 Rb1 F1 115.23(8) 1_665 2_776 ?
O3 Rb1 F1 76.20(8) 2_676 2_776 ?
O3 Rb1 F1 147.01(7) . 2_776 ?
N2 Rb1 F1 59.04(8) 2_666 2_776 ?
O2 Rb1 F1 51.12(7) 2_776 2_776 ?
O1 Rb1 S1 97.40(7) . 2_776 ?
O6 Rb1 S1 127.96(7) 1_565 2_776 ?
O6 Rb1 S1 128.92(6) 2_666 2_776 ?
O1 Rb1 S1 22.98(6) 2_776 2_776 ?
O8 Rb1 S1 72.10(7) 1_665 2_776 ?
O3 Rb1 S1 103.41(6) 2_676 2_776 ?
O3 Rb1 S1 154.95(6) . 2_776 ?
N2 Rb1 S1 90.49(7) 2_666 2_776 ?
O2 Rb1 S1 23.59(5) 2_776 2_776 ?
F1 Rb1 S1 43.15(5) 2_776 2_776 ?
O1 Rb1 S3 81.75(7) . 2_666 ?
O6 Rb1 S3 113.30(7) 1_565 2_666 ?
O6 Rb1 S3 20.56(6) 2_666 2_666 ?
O1 Rb1 S3 106.68(7) 2_776 2_666 ?
O8 Rb1 S3 155.83(7) 1_665 2_666 ?
O3 Rb1 S3 75.27(6) 2_676 2_666 ?
O3 Rb1 S3 74.66(6) . 2_666 ?
N2 Rb1 S3 25.05(7) 2_666 2_666 ?
O2 Rb1 S3 123.97(6) 2_776 2_666 ?
F1 Rb1 S3 72.99(5) 2_776 2_666 ?
S1 Rb1 S3 111.92(3) 2_776 2_666 ?
O7 Rb2 O4 112.72(10) . . ?
O7 Rb2 O4 91.08(9) . 2_666 ?
O4 Rb2 O4 92.26(9) . 2_666 ?
O7 Rb2 O2 72.43(10) . 1_455 ?
O4 Rb2 O2 76.50(9) . 1_455 ?
O4 Rb2 O2 153.93(9) 2_666 1_455 ?
O7 Rb2 O7 75.44(9) . 2_566 ?
O4 Rb2 O7 137.99(9) . 2_566 ?
O4 Rb2 O7 129.52(9) 2_666 2_566 ?
O2 Rb2 O7 66.78(9) 1_455 2_566 ?
O7 Rb2 O5 154.83(9) . 2_666 ?
O4 Rb2 O5 64.77(9) . 2_666 ?
O4 Rb2 O5 64.57(8) 2_666 2_666 ?
O2 Rb2 O5 127.33(9) 1_455 2_666 ?
O7 Rb2 O5 124.36(8) 2_566 2_666 ?
O7 Rb2 N1 71.93(10) . 2_666 ?
O4 Rb2 N1 138.73(9) . 2_666 ?
O4 Rb2 N1 46.59(9) 2_666 2_666 ?
O2 Rb2 N1 137.98(9) 1_455 2_666 ?
O7 Rb2 N1 83.27(9) 2_566 2_666 ?
O5 Rb2 N1 93.59(9) 2_666 2_666 ?
O7 Rb2 O5 57.78(9) . . ?
O4 Rb2 O5 65.30(8) . . ?
O4 Rb2 O5 62.41(8) 2_666 . ?
O2 Rb2 O5 91.54(8) 1_455 . ?
O7 Rb2 O5 132.78(8) 2_566 . ?
O5 Rb2 O5 102.38(7) 2_666 . ?
N1 Rb2 O5 87.86(8) 2_666 . ?
O7 Rb2 O8 118.38(9) . 2_566 ?
O4 Rb2 O8 103.50(8) . 2_566 ?
O4 Rb2 O8 136.20(8) 2_666 2_566 ?
O2 Rb2 O8 69.81(8) 1_455 2_566 ?
O7 Rb2 O8 45.46(8) 2_566 2_566 ?
O5 Rb2 O8 85.54(8) 2_666 2_566 ?
N1 Rb2 O8 109.60(9) 2_666 2_566 ?
O5 Rb2 O8 160.53(8) . 2_566 ?
O7 Rb2 F12 111.47(9) . 2_566 ?
O4 Rb2 F12 135.76(9) . 2_566 ?
O4 Rb2 F12 88.80(8) 2_666 2_566 ?
O2 Rb2 F12 115.75(8) 1_455 2_566 ?
O7 Rb2 F12 54.44(8) 2_566 2_566 ?
O5 Rb2 F12 76.11(8) 2_666 2_566 ?
N1 Rb2 F12 59.89(8) 2_666 2_566 ?
O5 Rb2 F12 147.24(7) . 2_566 ?
O8 Rb2 F12 51.72(7) 2_566 2_566 ?
O7 Rb2 S4 98.62(7) . 2_566 ?
O4 Rb2 S4 125.75(7) . 2_566 ?
O4 Rb2 S4 131.52(6) 2_666 2_566 ?
O2 Rb2 S4 72.27(6) 1_455 2_566 ?
O7 Rb2 S4 23.23(6) 2_566 2_566 ?
O5 Rb2 S4 102.42(6) 2_666 2_566 ?
N1 Rb2 S4 91.86(7) 2_666 2_566 ?
O5 Rb2 S4 155.17(6) . 2_566 ?
O8 Rb2 S4 23.67(6) 2_566 2_566 ?
F12 Rb2 S4 43.48(5) 2_566 2_566 ?
O7 Rb2 S2 82.55(7) . 2_666 ?
O4 Rb2 S2 113.69(7) . 2_666 ?
O4 Rb2 S2 21.43(6) 2_666 2_666 ?
O2 Rb2 S2 154.96(7) 1_455 2_666 ?
O7 Rb2 S2 108.18(7) 2_566 2_666 ?
O5 Rb2 S2 76.54(6) 2_666 2_666 ?
N1 Rb2 S2 25.20(7) 2_666 2_666 ?
O5 Rb2 S2 73.94(6) . 2_666 ?
O8 Rb2 S2 125.47(6) 2_566 2_666 ?
F12 Rb2 S2 73.94(5) 2_566 2_666 ?
S4 Rb2 S2 113.37(3) 2_566 2_666 ?
O2 S1 O1 116.9(2) . . ?
O2 S1 N1 109.20(19) . . ?
O1 S1 N1 115.2(2) . . ?
O2 S1 C1 103.9(2) . . ?
O1 S1 C1 103.4(2) . . ?
N1 S1 C1 107.0(2) . . ?
O2 S1 Rb1 68.33(14) . 2_776 ?
O1 S1 Rb1 53.81(13) . 2_776 ?
N1 S1 Rb1 158.33(15) . 2_776 ?
C1 S1 Rb1 94.30(17) . 2_776 ?
O3 S2 O4 117.58(19) . . ?
O3 S2 N1 117.1(2) . . ?
O4 S2 N1 108.41(19) . . ?
O3 S2 C2 107.3(2) . . ?
O4 S2 C2 103.0(2) . . ?
N1 S2 C2 101.2(2) . . ?
O3 S2 Rb2 144.48(14) . 2_666 ?
O4 S2 Rb2 48.82(13) . 2_666 ?
N1 S2 Rb2 59.70(14) . 2_666 ?
C2 S2 Rb2 107.96(16) . 2_666 ?
O3 S2 Rb1 45.80(13) . 2_676 ?
O4 S2 Rb1 73.21(13) . 2_676 ?
N1 S2 Rb1 148.90(15) . 2_676 ?
C2 S2 Rb1 108.77(15) . 2_676 ?
Rb2 S2 Rb1 116.28(3) 2_666 2_676 ?
O5 S3 O6 117.69(19) . . ?
O5 S3 N2 117.21(19) . . ?
O6 S3 N2 108.1(2) . . ?
O5 S3 C3 106.6(2) . . ?
O6 S3 C3 103.6(2) . . ?
N2 S3 C3 101.4(2) . . ?
O5 S3 Rb1 142.31(14) . 2_666 ?
O6 S3 Rb1 46.19(14) . 2_666 ?
N2 S3 Rb1 61.94(13) . 2_666 ?
C3 S3 Rb1 110.41(16) . 2_666 ?
O8 S4 O7 116.7(2) . . ?
O8 S4 N2 108.9(2) . . ?
O7 S4 N2 115.1(2) . . ?
O8 S4 C4 104.1(2) . . ?
O7 S4 C4 103.5(2) . . ?
N2 S4 C4 107.4(2) . . ?
O8 S4 Rb2 67.80(13) . 2_566 ?
O7 S4 Rb2 54.65(13) . 2_566 ?
N2 S4 Rb2 158.73(14) . 2_566 ?
C4 S4 Rb2 93.64(16) . 2_566 ?
C1 F1 Rb1 113.4(3) . 2_776 ?
C4 F12 Rb2 113.8(3) . 2_566 ?
S1 O1 Rb1 151.08(19) . . ?
S1 O1 Rb1 103.20(16) . 2_776 ?
Rb1 O1 Rb1 105.55(10) . 2_776 ?
S1 O2 Rb2 145.25(18) . 1_655 ?
S1 O2 Rb1 88.08(14) . 2_776 ?
Rb2 O2 Rb1 85.11(8) 1_655 2_776 ?
S2 O3 Rb1 115.19(17) . 2_676 ?
S2 O3 Rb1 128.58(17) . . ?
Rb1 O3 Rb1 78.36(7) 2_676 . ?
S2 O4 Rb2 162.49(19) . . ?
S2 O4 Rb2 109.75(16) . 2_666 ?
Rb2 O4 Rb2 87.74(9) . 2_666 ?
S3 O5 Rb2 118.02(16) . 2_666 ?
S3 O5 Rb2 128.01(18) . . ?
Rb2 O5 Rb2 77.62(7) 2_666 . ?
S3 O6 Rb1 159.1(2) . 1_545 ?
S3 O6 Rb1 113.25(18) . 2_666 ?
Rb1 O6 Rb1 87.19(8) 1_545 2_666 ?
S4 O7 Rb2 153.04(19) . . ?
S4 O7 Rb2 102.11(16) . 2_566 ?
Rb2 O7 Rb2 104.56(9) . 2_566 ?
S4 O8 Rb1 145.44(19) . 1_445 ?
S4 O8 Rb2 88.53(15) . 2_566 ?
Rb1 O8 Rb2 85.52(8) 1_445 2_566 ?
S1 N1 S2 125.7(2) . . ?
S1 N1 Rb2 122.48(18) . 2_666 ?
S2 N1 Rb2 95.09(16) . 2_666 ?
S4 N2 S3 125.6(2) . . ?
S4 N2 Rb1 122.53(18) . 2_666 ?
S3 N2 Rb1 93.01(15) . 2_666 ?
F2 C1 F1 109.6(4) . . ?
F2 C1 F3 108.8(4) . . ?
F1 C1 F3 108.6(4) . . ?
F2 C1 S1 110.9(3) . . ?
F1 C1 S1 108.3(3) . . ?
F3 C1 S1 110.6(3) . . ?
F4 C2 F5 109.0(4) . . ?
F4 C2 F6 109.1(4) . . ?
F5 C2 F6 108.6(4) . . ?
F4 C2 S2 111.7(3) . . ?
F5 C2 S2 110.0(3) . . ?
F6 C2 S2 108.3(3) . . ?
F9 C3 F8 109.2(4) . . ?
F9 C3 F7 108.4(4) . . ?
F8 C3 F7 108.8(4) . . ?
F9 C3 S3 111.0(3) . . ?
F8 C3 S3 110.6(3) . . ?
F7 C3 S3 108.8(3) . . ?
F10 C4 F11 109.8(4) . . ?
F10 C4 F12 108.3(4) . . ?
F11 C4 F12 108.5(4) . . ?
F10 C4 S4 111.0(4) . . ?
F11 C4 S4 110.9(3) . . ?
F12 C4 S4 108.3(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
O2 S1 O1 Rb1 145.8(4) . . . . ?
N1 S1 O1 Rb1 15.6(5) . . . . ?
C1 S1 O1 Rb1 -100.7(4) . . . . ?
Rb1 S1 O1 Rb1 173.8(5) 2_776 . . . ?
O2 S1 O1 Rb1 -27.9(2) . . . 2_776 ?
N1 S1 O1 Rb1 -158.17(16) . . . 2_776 ?
C1 S1 O1 Rb1 85.5(2) . . . 2_776 ?
O1 S1 O2 Rb2 -54.6(4) . . . 1_655 ?
N1 S1 O2 Rb2 78.4(4) . . . 1_655 ?
C1 S1 O2 Rb2 -167.7(3) . . . 1_655 ?
Rb1 S1 O2 Rb2 -78.6(3) 2_776 . . 1_655 ?
O1 S1 O2 Rb1 24.0(2) . . . 2_776 ?
N1 S1 O2 Rb1 157.00(16) . . . 2_776 ?
C1 S1 O2 Rb1 -89.14(18) . . . 2_776 ?
O4 S2 O3 Rb1 15.7(3) . . . 2_676 ?
N1 S2 O3 Rb1 147.58(18) . . . 2_676 ?
C2 S2 O3 Rb1 -99.7(2) . . . 2_676 ?
Rb2 S2 O3 Rb1 72.6(3) 2_666 . . 2_676 ?
O4 S2 O3 Rb1 -79.4(3) . . . . ?
N1 S2 O3 Rb1 52.4(3) . . . . ?
C2 S2 O3 Rb1 165.2(2) . . . . ?
Rb2 S2 O3 Rb1 -22.6(4) 2_666 . . . ?
Rb1 S2 O3 Rb1 -95.2(2) 2_676 . . . ?
O3 S2 O4 Rb2 -36.9(7) . . . . ?
N1 S2 O4 Rb2 -172.6(6) . . . . ?
C2 S2 O4 Rb2 80.7(7) . . . . ?
Rb2 S2 O4 Rb2 -176.7(7) 2_666 . . . ?
Rb1 S2 O4 Rb2 -25.2(6) 2_676 . . . ?
O3 S2 O4 Rb2 139.74(17) . . . 2_666 ?
N1 S2 O4 Rb2 4.1(2) . . . 2_666 ?
C2 S2 O4 Rb2 -102.59(19) . . . 2_666 ?
Rb1 S2 O4 Rb2 151.45(15) 2_676 . . 2_666 ?
O6 S3 O5 Rb2 -16.1(3) . . . 2_666 ?
N2 S3 O5 Rb2 -147.76(18) . . . 2_666 ?
C3 S3 O5 Rb2 99.6(2) . . . 2_666 ?
Rb1 S3 O5 Rb2 -69.3(3) 2_666 . . 2_666 ?
O6 S3 O5 Rb2 80.1(3) . . . . ?
N2 S3 O5 Rb2 -51.6(3) . . . . ?
C3 S3 O5 Rb2 -164.2(2) . . . . ?
Rb1 S3 O5 Rb2 26.9(3) 2_666 . . . ?
O5 S3 O6 Rb1 30.5(6) . . . 1_545 ?
N2 S3 O6 Rb1 166.1(5) . . . 1_545 ?
C3 S3 O6 Rb1 -86.9(5) . . . 1_545 ?
Rb1 S3 O6 Rb1 167.8(6) 2_666 . . 1_545 ?
O5 S3 O6 Rb1 -137.30(18) . . . 2_666 ?
N2 S3 O6 Rb1 -1.6(2) . . . 2_666 ?
C3 S3 O6 Rb1 105.4(2) . . . 2_666 ?
O8 S4 O7 Rb2 -142.6(4) . . . . ?
N2 S4 O7 Rb2 -13.1(5) . . . . ?
C4 S4 O7 Rb2 103.7(5) . . . . ?
Rb2 S4 O7 Rb2 -171.5(5) 2_566 . . . ?
O8 S4 O7 Rb2 28.8(2) . . . 2_566 ?
N2 S4 O7 Rb2 158.34(16) . . . 2_566 ?
C4 S4 O7 Rb2 -84.81(19) . . . 2_566 ?
O7 S4 O8 Rb1 54.8(4) . . . 1_445 ?
N2 S4 O8 Rb1 -77.6(4) . . . 1_445 ?
C4 S4 O8 Rb1 168.1(3) . . . 1_445 ?
Rb2 S4 O8 Rb1 79.9(3) 2_566 . . 1_445 ?
O7 S4 O8 Rb2 -25.1(2) . . . 2_566 ?
N2 S4 O8 Rb2 -157.54(15) . . . 2_566 ?
C4 S4 O8 Rb2 88.20(18) . . . 2_566 ?
O2 S1 N1 S2 -164.8(3) . . . . ?
O1 S1 N1 S2 -30.9(4) . . . . ?
C1 S1 N1 S2 83.4(3) . . . . ?
Rb1 S1 N1 S2 -85.3(5) 2_776 . . . ?
O2 S1 N1 Rb2 -38.8(3) . . . 2_666 ?
O1 S1 N1 Rb2 95.0(2) . . . 2_666 ?
C1 S1 N1 Rb2 -150.7(2) . . . 2_666 ?
Rb1 S1 N1 Rb2 40.7(5) 2_776 . . 2_666 ?
O3 S2 N1 S1 -2.8(4) . . . . ?
O4 S2 N1 S1 133.1(3) . . . . ?
C2 S2 N1 S1 -118.9(3) . . . . ?
Rb2 S2 N1 S1 136.7(3) 2_666 . . . ?
Rb1 S2 N1 S1 45.3(5) 2_676 . . . ?
O3 S2 N1 Rb2 -139.46(16) . . . 2_666 ?
O4 S2 N1 Rb2 -3.55(19) . . . 2_666 ?
C2 S2 N1 Rb2 104.39(18) . . . 2_666 ?
Rb1 S2 N1 Rb2 -91.4(3) 2_676 . . 2_666 ?
O8 S4 N2 S3 163.5(3) . . . . ?
O7 S4 N2 S3 30.2(4) . . . . ?
C4 S4 N2 S3 -84.4(3) . . . . ?
Rb2 S4 N2 S3 86.3(5) 2_566 . . . ?
O8 S4 N2 Rb1 41.2(3) . . . 2_666 ?
O7 S4 N2 Rb1 -92.0(2) . . . 2_666 ?
C4 S4 N2 Rb1 153.3(2) . . . 2_666 ?
Rb2 S4 N2 Rb1 -35.9(5) 2_566 . . 2_666 ?
O5 S3 N2 S4 2.8(4) . . . . ?
O6 S3 N2 S4 -133.1(3) . . . . ?
C3 S3 N2 S4 118.3(3) . . . . ?
Rb1 S3 N2 S4 -134.4(3) 2_666 . . . ?
O5 S3 N2 Rb1 137.24(16) . . . 2_666 ?
O6 S3 N2 Rb1 1.35(18) . . . 2_666 ?
C3 S3 N2 Rb1 -107.21(17) . . . 2_666 ?
Rb1 F1 C1 F2 130.9(3) 2_776 . . . ?
Rb1 F1 C1 F3 -110.4(3) 2_776 . . . ?
Rb1 F1 C1 S1 9.8(4) 2_776 . . . ?
O2 S1 C1 F2 -60.2(4) . . . . ?
O1 S1 C1 F2 177.3(3) . . . . ?
N1 S1 C1 F2 55.3(4) . . . . ?
Rb1 S1 C1 F2 -128.9(3) 2_776 . . . ?
O2 S1 C1 F1 60.1(4) . . . . ?
O1 S1 C1 F1 -62.4(3) . . . . ?
N1 S1 C1 F1 175.5(3) . . . . ?
Rb1 S1 C1 F1 -8.6(3) 2_776 . . . ?
O2 S1 C1 F3 179.0(3) . . . . ?
O1 S1 C1 F3 56.5(4) . . . . ?
N1 S1 C1 F3 -65.5(4) . . . . ?
Rb1 S1 C1 F3 110.3(3) 2_776 . . . ?
O3 S2 C2 F4 -60.2(4) . . . . ?
O4 S2 C2 F4 175.1(3) . . . . ?
N1 S2 C2 F4 63.0(4) . . . . ?
Rb2 S2 C2 F4 124.6(3) 2_666 . . . ?
Rb1 S2 C2 F4 -108.4(3) 2_676 . . . ?
O3 S2 C2 F5 178.6(3) . . . . ?
O4 S2 C2 F5 53.9(4) . . . . ?
N1 S2 C2 F5 -58.2(4) . . . . ?
Rb2 S2 C2 F5 3.4(4) 2_666 . . . ?
Rb1 S2 C2 F5 130.4(3) 2_676 . . . ?
O3 S2 C2 F6 60.0(4) . . . . ?
O4 S2 C2 F6 -64.7(4) . . . . ?
N1 S2 C2 F6 -176.8(3) . . . . ?
Rb2 S2 C2 F6 -115.2(3) 2_666 . . . ?
Rb1 S2 C2 F6 11.8(4) 2_676 . . . ?
O5 S3 C3 F9 58.4(4) . . . . ?
O6 S3 C3 F9 -176.7(3) . . . . ?
N2 S3 C3 F9 -64.7(4) . . . . ?
Rb1 S3 C3 F9 -128.8(3) 2_666 . . . ?
O5 S3 C3 F8 179.8(3) . . . . ?
O6 S3 C3 F8 -55.4(4) . . . . ?
N2 S3 C3 F8 56.6(4) . . . . ?
Rb1 S3 C3 F8 -7.4(4) 2_666 . . . ?
O5 S3 C3 F7 -60.8(4) . . . . ?
O6 S3 C3 F7 64.0(4) . . . . ?
N2 S3 C3 F7 176.0(3) . . . . ?
Rb1 S3 C3 F7 111.9(3) 2_666 . . . ?
Rb2 F12 C4 F10 111.3(3) 2_566 . . . ?
Rb2 F12 C4 F11 -129.6(3) 2_566 . . . ?
Rb2 F12 C4 S4 -9.1(4) 2_566 . . . ?
O8 S4 C4 F10 -178.8(3) . . . . ?
O7 S4 C4 F10 -56.3(4) . . . . ?
N2 S4 C4 F10 65.9(4) . . . . ?
Rb2 S4 C4 F10 -110.8(3) 2_566 . . . ?
O8 S4 C4 F11 58.9(4) . . . . ?
O7 S4 C4 F11 -178.6(3) . . . . ?
N2 S4 C4 F11 -56.5(4) . . . . ?
Rb2 S4 C4 F11 126.9(3) 2_566 . . . ?
O8 S4 C4 F12 -60.1(4) . . . . ?
O7 S4 C4 F12 62.4(4) . . . . ?
N2 S4 C4 F12 -175.4(3) . . . . ?
Rb2 S4 C4 F12 7.9(4) 2_566 . . . ?

_refine_diff_density_max         1.477
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.195



#===END



_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_Na
_database_code_depnum_ccdc_archive 'CCDC 2529359'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2026-02-06 deposited with the CCDC.	2026-05-06 downloaded from the CCDC.
;

_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            'C6 H10 F6 N Na O6 S2'
_chemical_formula_weight         393.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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, y+1/2, -z'

_cell_length_a                   11.7450(6)
_cell_length_b                   9.8155(5)
_cell_length_c                   13.1950(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.079(5)
_cell_angle_gamma                90
_cell_volume                     1475.47(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    7368
_cell_measurement_theta_min      3.4480
_cell_measurement_theta_max      71.2660


_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    4.503
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?


_exptl_absorpt_correction_T_min  0.84204
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.94a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;




_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Microsource tube'
_diffrn_measurement_device_type  'Rigaku Synergy-i'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10839
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.453
_diffrn_reflns_theta_max         72.351
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.723
_diffrn_reflns_point_group_measured_fraction_full 0.754
_reflns_number_total             4216
_reflns_number_gt                3481
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.429
_reflns_Friedel_fraction_max     0.463
_reflns_Friedel_fraction_full    0.492

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL in WinGX'
_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)+(0.0726P)²+1.1388P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4216
_refine_ls_number_parameters     402
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1421
_refine_ls_wR_factor_gt          0.1290
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.145
_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
Na1 Na 0.0825(2) 0.6454(4) 0.1440(2) 0.0273(7) Uani 1 1 d . . . . .
Na2 Na 0.4365(2) 0.2930(4) 0.3709(2) 0.0278(7) Uani 1 1 d . . . . .
S1 S -0.02492(16) 0.3072(2) 0.10712(14) 0.0268(5) Uani 1 1 d . . . . .
S2 S 0.11920(16) 0.3490(2) 0.30640(14) 0.0277(5) Uani 1 1 d . . . . .
S3 S 0.54024(16) 0.6344(2) 0.38590(14) 0.0261(4) Uani 1 1 d . . . . .
S4 S 0.39495(16) 0.5778(2) 0.18937(14) 0.0276(5) Uani 1 1 d . . . . .
F1 F -0.1702(4) 0.4578(7) 0.1785(4) 0.0505(16) Uani 1 1 d . . . . .
F2 F -0.2409(4) 0.3701(7) 0.0268(4) 0.0551(17) Uani 1 1 d . . . . .
F3 F -0.2162(5) 0.2455(8) 0.1646(5) 0.066(2) Uani 1 1 d . . . . .
F4 F -0.0612(5) 0.3861(7) 0.3867(4) 0.0498(16) Uani 1 1 d . . . . .
F5 F 0.0283(4) 0.1961(6) 0.4307(4) 0.0439(14) Uani 1 1 d . . . . .
F6 F 0.1061(5) 0.3849(7) 0.4977(3) 0.0536(18) Uani 1 1 d . . . . .
F7 F 0.6830(4) 0.4789(6) 0.3147(4) 0.0411(13) Uani 1 1 d . . . . .
F8 F 0.7577(4) 0.5702(7) 0.4643(4) 0.0471(14) Uani 1 1 d . . . . .
F9 F 0.7309(4) 0.6911(7) 0.3249(4) 0.0520(16) Uani 1 1 d . . . . .
F10 F 0.5767(4) 0.5492(7) 0.1088(4) 0.0480(16) Uani 1 1 d . . . . .
F11 F 0.4108(5) 0.5244(7) 0.0011(3) 0.0524(16) Uani 1 1 d . . . . .
F12 F 0.4715(4) 0.7238(7) 0.0540(4) 0.0440(14) Uani 1 1 d . . . . .
O1 O 0.0152(5) 0.4320(7) 0.0723(4) 0.0338(14) Uani 1 1 d . . . . .
O2 O -0.0401(5) 0.1935(7) 0.0380(4) 0.0363(15) Uani 1 1 d . . . . .
O3 O 0.1163(5) 0.4909(7) 0.2876(4) 0.0330(14) Uani 1 1 d . . . . .
O4 O 0.2304(4) 0.2857(8) 0.3479(4) 0.0373(16) Uani 1 1 d . . . . .
O5 O 0.5020(5) 0.5126(6) 0.4277(4) 0.0304(13) Uani 1 1 d . . . . .
O6 O 0.5584(5) 0.7528(7) 0.4505(4) 0.0334(14) Uani 1 1 d . . . . .
O7 O 0.4038(5) 0.4349(7) 0.2151(4) 0.0314(14) Uani 1 1 d . . . . .
O8 O 0.2807(4) 0.6332(8) 0.1454(4) 0.0398(16) Uani 1 1 d . . . . .
O9 O 0.1376(5) 0.8154(7) 0.2752(4) 0.0386(14) Uani 1 1 d . . . . .
O10 O -0.0896(5) 0.7682(7) 0.1576(5) 0.0420(15) Uani 1 1 d . . . . .
O11 O 0.4434(5) 0.1136(7) 0.2527(4) 0.0399(15) Uani 1 1 d . . . . .
O12 O 0.6293(5) 0.1992(6) 0.4056(4) 0.0380(14) Uani 1 1 d . . . . .
N1 N 0.0441(5) 0.2556(8) 0.2174(5) 0.0271(15) Uani 1 1 d . . . . .
N2 N 0.4693(5) 0.6759(8) 0.2737(5) 0.0288(17) Uani 1 1 d . . . . .
C1 C -0.1719(8) 0.3463(11) 0.1202(7) 0.039(2) Uani 1 1 d . . . . .
C2 C 0.0429(7) 0.3273(11) 0.4124(7) 0.038(2) Uani 1 1 d . . . . .
C3 C 0.6876(7) 0.5914(11) 0.3711(6) 0.039(2) Uani 1 1 d . . . . .
C4 C 0.4666(6) 0.5952(11) 0.0820(6) 0.031(2) Uani 1 1 d . . . . .
C5 C 0.2020(9) 0.9292(11) 0.2506(8) 0.054(3) Uani 1 1 d . . . . .
H5A H 0.155776 0.974748 0.187947 0.081 Uiso 1 1 calc R U . . .
H5B H 0.276350 0.897422 0.237802 0.081 Uiso 1 1 calc R U . . .
H5C H 0.217950 0.993329 0.309285 0.081 Uiso 1 1 calc R U . . .
C6 C 0.0359(8) 0.8517(12) 0.3106(7) 0.052(3) Uani 1 1 d . . . . .
H6A H 0.054409 0.931489 0.357602 0.063 Uiso 1 1 calc R U . . .
H6B H 0.014584 0.775117 0.351139 0.063 Uiso 1 1 calc R U . . .
C7 C -0.0667(9) 0.8853(11) 0.2217(9) 0.052(3) Uani 1 1 d . . . . .
H7A H -0.136147 0.908677 0.248298 0.063 Uiso 1 1 calc R U . . .
H7B H -0.047977 0.963806 0.181530 0.063 Uiso 1 1 calc R U . . .
C8 C -0.1925(7) 0.7822(14) 0.0772(8) 0.062(3) Uani 1 1 d . . . . .
H8A H -0.259730 0.796048 0.107790 0.093 Uiso 1 1 calc R U . . .
H8B H -0.204690 0.699556 0.034272 0.093 Uiso 1 1 calc R U . . .
H8C H -0.184596 0.860780 0.033599 0.093 Uiso 1 1 calc R U . . .
C9 C 0.3726(8) 0.1266(12) 0.1493(6) 0.052(3) Uani 1 1 d . . . . .
H9A H 0.407109 0.194815 0.111422 0.078 Uiso 1 1 calc R U . . .
H9B H 0.293409 0.155216 0.151652 0.078 Uiso 1 1 calc R U . . .
H9C H 0.368601 0.038633 0.113397 0.078 Uiso 1 1 calc R U . . .
C10 C 0.5588(8) 0.0697(12) 0.2525(7) 0.047(2) Uani 1 1 d . . . . .
H10A H 0.594010 0.132545 0.209889 0.057 Uiso 1 1 calc R U . . .
H10B H 0.556121 -0.022661 0.221850 0.057 Uiso 1 1 calc R U . . .
C11 C 0.6315(8) 0.0681(10) 0.3633(7) 0.042(2) Uani 1 1 d . . . . .
H11A H 0.599130 0.001099 0.404912 0.051 Uiso 1 1 calc R U . . .
H11B H 0.713287 0.041733 0.364976 0.051 Uiso 1 1 calc R U . . .
C12 C 0.7135(8) 0.2143(12) 0.5034(7) 0.053(3) Uani 1 1 d . . . . .
H12A H 0.701944 0.142195 0.551271 0.079 Uiso 1 1 calc R U . . .
H12B H 0.703381 0.303417 0.533556 0.079 Uiso 1 1 calc R U . . .
H12C H 0.792887 0.207669 0.492398 0.079 Uiso 1 1 calc R U . . .


_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
Na1 O8 2.327(6) . ?
Na1 O1 2.355(7) . ?
Na1 O9 2.377(7) . ?
Na1 O2 2.379(6) 2 ?
Na1 O3 2.383(7) . ?
Na1 O10 2.397(6) . ?
Na2 O5 2.349(7) . ?
Na2 O4 2.367(5) . ?
Na2 O11 2.367(7) . ?
Na2 O6 2.376(6) 2_646 ?
Na2 O12 2.383(6) . ?
Na2 O7 2.435(6) . ?
S1 O2 1.425(6) . ?
S1 O1 1.428(7) . ?
S1 N1 1.568(6) . ?
S1 C1 1.817(9) . ?
S2 O3 1.415(7) . ?
S2 O4 1.429(6) . ?
S2 N1 1.578(7) . ?
S2 C2 1.848(9) . ?
S3 O6 1.426(6) . ?
S3 O5 1.434(6) . ?
S3 N2 1.566(6) . ?
S3 C3 1.837(9) . ?
S4 O8 1.433(6) . ?
S4 O7 1.441(7) . ?
S4 N2 1.567(7) . ?
S4 C4 1.822(8) . ?
F1 C1 1.335(11) . ?
F2 C1 1.321(9) . ?
F3 C1 1.320(11) . ?
F4 C2 1.320(10) . ?
F5 C2 1.329(12) . ?
F6 C2 1.316(11) . ?
F7 C3 1.326(12) . ?
F8 C3 1.319(9) . ?
F9 C3 1.319(11) . ?
F10 C4 1.334(9) . ?
F11 C4 1.308(10) . ?
F12 C4 1.321(12) . ?
O9 C5 1.429(11) . ?
O9 C6 1.430(10) . ?
O10 C8 1.408(10) . ?
O10 C7 1.413(12) . ?
O11 C9 1.421(10) . ?
O11 C10 1.423(11) . ?
O12 C11 1.405(11) . ?
O12 C12 1.430(10) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.500(14) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.504(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

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
O8 Na1 O1 101.2(3) . . ?
O8 Na1 O9 86.3(2) . . ?
O1 Na1 O9 157.3(2) . . ?
O8 Na1 O2 88.9(2) . 2 ?
O1 Na1 O2 78.6(2) . 2 ?
O9 Na1 O2 123.3(3) . 2 ?
O8 Na1 O3 89.3(2) . . ?
O1 Na1 O3 74.2(2) . . ?
O9 Na1 O3 84.5(2) . . ?
O2 Na1 O3 151.9(3) 2 . ?
O8 Na1 O10 152.3(3) . . ?
O1 Na1 O10 105.7(2) . . ?
O9 Na1 O10 71.2(2) . . ?
O2 Na1 O10 90.2(2) 2 . ?
O3 Na1 O10 103.9(2) . . ?
O5 Na2 O4 108.3(3) . . ?
O5 Na2 O11 146.3(2) . . ?
O4 Na2 O11 95.2(3) . . ?
O5 Na2 O6 84.8(2) . 2_646 ?
O4 Na2 O6 84.3(2) . 2_646 ?
O11 Na2 O6 122.3(3) . 2_646 ?
O5 Na2 O12 94.1(2) . . ?
O4 Na2 O12 155.2(3) . . ?
O11 Na2 O12 69.9(2) . . ?
O6 Na2 O12 87.3(2) 2_646 . ?
O5 Na2 O7 73.5(2) . . ?
O4 Na2 O7 87.8(2) . . ?
O11 Na2 O7 83.8(2) . . ?
O6 Na2 O7 153.3(3) 2_646 . ?
O12 Na2 O7 109.3(2) . . ?
O2 S1 O1 117.8(3) . . ?
O2 S1 N1 107.3(4) . . ?
O1 S1 N1 116.1(4) . . ?
O2 S1 C1 104.6(4) . . ?
O1 S1 C1 104.2(4) . . ?
N1 S1 C1 105.6(4) . . ?
O3 S2 O4 118.4(4) . . ?
O3 S2 N1 117.2(4) . . ?
O4 S2 N1 109.0(4) . . ?
O3 S2 C2 104.5(4) . . ?
O4 S2 C2 103.1(3) . . ?
N1 S2 C2 102.1(4) . . ?
O6 S3 O5 117.7(3) . . ?
O6 S3 N2 108.7(4) . . ?
O5 S3 N2 115.8(4) . . ?
O6 S3 C3 104.1(4) . . ?
O5 S3 C3 103.9(4) . . ?
N2 S3 C3 104.9(4) . . ?
O8 S4 O7 118.1(4) . . ?
O8 S4 N2 111.1(4) . . ?
O7 S4 N2 115.8(4) . . ?
O8 S4 C4 102.4(3) . . ?
O7 S4 C4 104.7(4) . . ?
N2 S4 C4 102.2(4) . . ?
S1 O1 Na1 137.6(3) . . ?
S1 O2 Na1 139.9(4) . 2_545 ?
S2 O3 Na1 139.3(4) . . ?
S2 O4 Na2 147.9(4) . . ?
S3 O5 Na2 138.7(3) . . ?
S3 O6 Na2 133.8(4) . 2_656 ?
S4 O7 Na2 138.0(3) . . ?
S4 O8 Na1 149.3(4) . . ?
C5 O9 C6 114.1(8) . . ?
C5 O9 Na1 116.7(5) . . ?
C6 O9 Na1 108.1(5) . . ?
C8 O10 C7 112.0(8) . . ?
C8 O10 Na1 125.3(6) . . ?
C7 O10 Na1 114.4(5) . . ?
C9 O11 C10 111.1(7) . . ?
C9 O11 Na2 117.4(6) . . ?
C10 O11 Na2 114.3(5) . . ?
C11 O12 C12 112.2(7) . . ?
C11 O12 Na2 112.7(5) . . ?
C12 O12 Na2 123.3(5) . . ?
S1 N1 S2 124.9(5) . . ?
S3 N2 S4 126.0(5) . . ?
F3 C1 F2 109.1(8) . . ?
F3 C1 F1 108.1(7) . . ?
F2 C1 F1 108.2(8) . . ?
F3 C1 S1 111.7(7) . . ?
F2 C1 S1 109.3(6) . . ?
F1 C1 S1 110.3(6) . . ?
F6 C2 F4 109.0(8) . . ?
F6 C2 F5 109.4(8) . . ?
F4 C2 F5 108.5(8) . . ?
F6 C2 S2 108.8(6) . . ?
F4 C2 S2 110.2(6) . . ?
F5 C2 S2 110.9(7) . . ?
F9 C3 F8 108.9(7) . . ?
F9 C3 F7 109.0(7) . . ?
F8 C3 F7 108.8(8) . . ?
F9 C3 S3 110.9(7) . . ?
F8 C3 S3 109.2(6) . . ?
F7 C3 S3 109.9(6) . . ?
F11 C4 F12 109.0(7) . . ?
F11 C4 F10 107.3(8) . . ?
F12 C4 F10 106.9(7) . . ?
F11 C4 S4 110.5(6) . . ?
F12 C4 S4 111.6(6) . . ?
F10 C4 S4 111.4(6) . . ?
O9 C5 H5A 109.5 . . ?
O9 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O9 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O9 C6 C7 112.1(7) . . ?
O9 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
O9 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
O10 C7 C6 106.8(8) . . ?
O10 C7 H7A 110.4 . . ?
C6 C7 H7A 110.4 . . ?
O10 C7 H7B 110.4 . . ?
C6 C7 H7B 110.4 . . ?
H7A C7 H7B 108.6 . . ?
O10 C8 H8A 109.5 . . ?
O10 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O10 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O11 C9 H9A 109.5 . . ?
O11 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O11 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O11 C10 C11 108.5(7) . . ?
O11 C10 H10A 110.0 . . ?
C11 C10 H10A 110.0 . . ?
O11 C10 H10B 110.0 . . ?
C11 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
O12 C11 C10 108.4(8) . . ?
O12 C11 H11A 110.0 . . ?
C10 C11 H11A 110.0 . . ?
O12 C11 H11B 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
O12 C12 H12A 109.5 . . ?
O12 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O12 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

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
O2 S1 O1 Na1 -170.0(4) . . . . ?
N1 S1 O1 Na1 -40.9(7) . . . . ?
C1 S1 O1 Na1 74.7(6) . . . . ?
O1 S1 O2 Na1 -27.4(7) . . . 2_545 ?
N1 S1 O2 Na1 -160.5(5) . . . 2_545 ?
C1 S1 O2 Na1 87.6(6) . . . 2_545 ?
O4 S2 O3 Na1 108.3(5) . . . . ?
N1 S2 O3 Na1 -25.6(7) . . . . ?
C2 S2 O3 Na1 -137.7(5) . . . . ?
O3 S2 O4 Na2 -23.1(9) . . . . ?
N1 S2 O4 Na2 114.2(8) . . . . ?
C2 S2 O4 Na2 -137.9(8) . . . . ?
O6 S3 O5 Na2 172.1(4) . . . . ?
N2 S3 O5 Na2 41.1(7) . . . . ?
C3 S3 O5 Na2 -73.5(6) . . . . ?
O5 S3 O6 Na2 9.5(6) . . . 2_656 ?
N2 S3 O6 Na2 143.8(4) . . . 2_656 ?
C3 S3 O6 Na2 -104.8(5) . . . 2_656 ?
O8 S4 O7 Na2 -104.5(5) . . . . ?
N2 S4 O7 Na2 30.8(6) . . . . ?
C4 S4 O7 Na2 142.5(5) . . . . ?
O7 S4 O8 Na1 41.4(10) . . . . ?
N2 S4 O8 Na1 -95.8(10) . . . . ?
C4 S4 O8 Na1 155.7(9) . . . . ?
O2 S1 N1 S2 157.0(4) . . . . ?
O1 S1 N1 S2 23.0(6) . . . . ?
C1 S1 N1 S2 -91.8(6) . . . . ?
O3 S2 N1 S1 5.0(6) . . . . ?
O4 S2 N1 S1 -132.9(4) . . . . ?
C2 S2 N1 S1 118.5(5) . . . . ?
O6 S3 N2 S4 -158.6(5) . . . . ?
O5 S3 N2 S4 -23.4(6) . . . . ?
C3 S3 N2 S4 90.6(6) . . . . ?
O8 S4 N2 S3 131.5(5) . . . . ?
O7 S4 N2 S3 -6.8(6) . . . . ?
C4 S4 N2 S3 -119.9(5) . . . . ?
O2 S1 C1 F3 63.7(7) . . . . ?
O1 S1 C1 F3 -172.1(6) . . . . ?
N1 S1 C1 F3 -49.3(8) . . . . ?
O2 S1 C1 F2 -57.2(8) . . . . ?
O1 S1 C1 F2 67.0(8) . . . . ?
N1 S1 C1 F2 -170.2(7) . . . . ?
O2 S1 C1 F1 -176.0(6) . . . . ?
O1 S1 C1 F1 -51.8(7) . . . . ?
N1 S1 C1 F1 71.0(7) . . . . ?
O3 S2 C2 F6 -66.2(7) . . . . ?
O4 S2 C2 F6 58.2(8) . . . . ?
N1 S2 C2 F6 171.3(7) . . . . ?
O3 S2 C2 F4 53.2(8) . . . . ?
O4 S2 C2 F4 177.6(7) . . . . ?
N1 S2 C2 F4 -69.3(8) . . . . ?
O3 S2 C2 F5 173.4(6) . . . . ?
O4 S2 C2 F5 -62.2(7) . . . . ?
N1 S2 C2 F5 50.9(7) . . . . ?
O6 S3 C3 F9 -61.3(7) . . . . ?
O5 S3 C3 F9 174.9(6) . . . . ?
N2 S3 C3 F9 52.8(7) . . . . ?
O6 S3 C3 F8 58.7(8) . . . . ?
O5 S3 C3 F8 -65.1(8) . . . . ?
N2 S3 C3 F8 172.8(7) . . . . ?
O6 S3 C3 F7 178.0(6) . . . . ?
O5 S3 C3 F7 54.2(6) . . . . ?
N2 S3 C3 F7 -67.9(7) . . . . ?
O8 S4 C4 F11 -61.4(8) . . . . ?
O7 S4 C4 F11 62.4(7) . . . . ?
N2 S4 C4 F11 -176.5(7) . . . . ?
O8 S4 C4 F12 60.1(7) . . . . ?
O7 S4 C4 F12 -176.1(5) . . . . ?
N2 S4 C4 F12 -55.0(6) . . . . ?
O8 S4 C4 F10 179.4(7) . . . . ?
O7 S4 C4 F10 -56.8(8) . . . . ?
N2 S4 C4 F10 64.3(8) . . . . ?
C5 O9 C6 C7 80.9(11) . . . . ?
Na1 O9 C6 C7 -50.8(10) . . . . ?
C8 O10 C7 C6 173.6(7) . . . . ?
Na1 O10 C7 C6 -36.3(9) . . . . ?
O9 C6 C7 O10 59.2(11) . . . . ?
C9 O11 C10 C11 175.8(8) . . . . ?
Na2 O11 C10 C11 40.1(10) . . . . ?
C12 O12 C11 C10 -168.9(7) . . . . ?
Na2 O12 C11 C10 46.7(8) . . . . ?
O11 C10 C11 O12 -57.2(10) . . . . ?

_refine_diff_density_max         0.416
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.099

_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
