  
data_jsib001 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C16 H26 F6 N2 Na O3 P' 
_chemical_formula_weight          462.35 
  
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' 
 'N'  'N'   0.0061   0.0033 
 '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' 
 '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' 
  
_symmetry_cell_setting            Orthorhombic 
_symmetry_space_group_name_H-M    P2(1)2(1)2(1) 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, -z' 
  
_cell_length_a                    10.010(4) 
_cell_length_b                    12.463(5) 
_cell_length_c                    16.423(7) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      2048.8(14) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     120(2) 
_cell_measurement_reflns_used     768 
_cell_measurement_theta_min       2.38 
_cell_measurement_theta_max       19.61 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.20 
_exptl_crystal_size_mid           0.10 
_exptl_crystal_size_min           0.08 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.499 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              960 
_exptl_absorpt_coefficient_mu     0.229 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.7303 
_exptl_absorpt_correction_T_max   0.9819 
_exptl_absorpt_process_details    'SADABS, Sheldrick (2003)' 
  
_exptl_special_details 
; 
Data collection is performed with four batch runs at 
φ = 0.00 ° (600 frames), at φ = 90.00 ° 
(600 frames), at φ = 180 ° (600 frames) and 
at φ = 270 ° (600 frames). 
Frame width = 0.30 \& in ω. Data is 
merged, corrected for decay, and treated with 
multi-scan absorption corrections. 
; 
  
_diffrn_ambient_temperature       120(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker AXS APEX diffractometer' 
_diffrn_measurement_method        ω 
_diffrn_detector_area_resol_mean  836.6 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         <1 
_diffrn_reflns_number             17475 
_diffrn_reflns_av_R_equivalents   0.0644 
_diffrn_reflns_av_sigmaI/netI     0.0694 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          2.05 
_diffrn_reflns_theta_max          28.28 
_reflns_number_total              4674 
_reflns_number_gt                 3502 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'SMART, Bruker (2002)' 
_computing_cell_refinement        'SHELXTL, Sheldrick (2001)' 
_computing_data_reduction         'SHELXTL, Sheldrick (2001)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'SHELXTL, Sheldrick (2001)' 
_computing_publication_material   'SHELXTL, Sheldrick (2001)' 
  
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0364P)²+0.0138P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.36(12) 
_refine_ls_number_reflns          4674 
_refine_ls_number_parameters      263 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0718 
_refine_ls_R_factor_gt            0.0471 
_refine_ls_wR_factor_ref          0.0941 
_refine_ls_wR_factor_gt           0.0854 
_refine_ls_goodness_of_fit_ref    1.025 
_refine_ls_restrained_S_all       1.025 
_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_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Na Na 0.99740(10) 0.91143(8) 0.86055(6) 0.0258(3) Uani 1 1 d . . . 
O1 O 0.90225(18) 0.97411(16) 0.73510(12) 0.0351(5) Uani 1 1 d . . . 
O2 O 0.9281(2) 0.76122(16) 0.78047(12) 0.0357(5) Uani 1 1 d . . . 
O3 O 0.92587(19) 0.76422(14) 0.94691(12) 0.0307(5) Uani 1 1 d . . . 
P1 P 1.31203(7) 0.92835(6) 0.80205(4) 0.02688(17) Uani 1 1 d . . . 
F1 F 1.42764(17) 0.84547(14) 0.78119(10) 0.0402(5) Uani 1 1 d . . . 
F2 F 1.38417(14) 0.95879(12) 0.88543(9) 0.0312(4) Uani 1 1 d . . . 
F3 F 1.38962(16) 1.02245(14) 0.75658(10) 0.0401(5) Uani 1 1 d . . . 
F4 F 1.19186(15) 1.01029(13) 0.82487(9) 0.0321(4) Uani 1 1 d . . . 
F5 F 1.23660(17) 0.89877(15) 0.71938(10) 0.0424(5) Uani 1 1 d . . . 
F6 F 1.22962(16) 0.83495(12) 0.84859(10) 0.0317(4) Uani 1 1 d . . . 
N1 N 0.8210(2) 1.04613(18) 0.89410(14) 0.0285(6) Uani 1 1 d . . . 
N2 N 1.0126(2) 0.96409(17) 1.00820(13) 0.0219(5) Uani 1 1 d . . . 
C1 C 0.9528(2) 1.0690(2) 1.01999(16) 0.0236(6) Uani 1 1 d . . . 
C2 C 0.9876(3) 1.1305(2) 1.08718(19) 0.0304(7) Uani 1 1 d . . . 
H2A H 1.0439 1.1003 1.1277 0.036 Uiso 1 1 calc R . . 
C3 C 0.9425(3) 1.2347(2) 1.0965(2) 0.0367(8) Uani 1 1 d . . . 
H3A H 0.9671 1.2755 1.1430 0.044 Uiso 1 1 calc R . . 
C4 C 0.8617(3) 1.2783(3) 1.0377(2) 0.0447(9) Uani 1 1 d . . . 
H4A H 0.8330 1.3507 1.0424 0.054 Uiso 1 1 calc R . . 
C5 C 0.8218(3) 1.2177(2) 0.9716(2) 0.0412(8) Uani 1 1 d . . . 
H5A H 0.7639 1.2486 0.9322 0.049 Uiso 1 1 calc R . . 
C6 C 0.8651(3) 1.1111(2) 0.96155(17) 0.0275(7) Uani 1 1 d . . . 
C7 C 0.6996(3) 0.9864(3) 0.91734(19) 0.0417(8) Uani 1 1 d . . . 
H7A H 0.6285 1.0372 0.9313 0.063 Uiso 1 1 calc R . . 
H7B H 0.7190 0.9408 0.9645 0.063 Uiso 1 1 calc R . . 
H7C H 0.6707 0.9415 0.8716 0.063 Uiso 1 1 calc R . . 
C8 C 0.7978(3) 1.1069(2) 0.81855(18) 0.0376(8) Uani 1 1 d . . . 
H8A H 0.8737 1.1564 0.8094 0.045 Uiso 1 1 calc R . . 
H8B H 0.7160 1.1508 0.8248 0.045 Uiso 1 1 calc R . . 
C9 C 0.7824(3) 1.0347(3) 0.74483(19) 0.0428(9) Uani 1 1 d . . . 
H9A H 0.7056 0.9857 0.7526 0.051 Uiso 1 1 calc R . . 
H9B H 0.7658 1.0785 0.6956 0.051 Uiso 1 1 calc R . . 
C10 C 0.8952(4) 0.8885(3) 0.67632(19) 0.0442(9) Uani 1 1 d . . . 
H10A H 0.9853 0.8756 0.6535 0.053 Uiso 1 1 calc R . . 
H10B H 0.8357 0.9103 0.6311 0.053 Uiso 1 1 calc R . . 
C11 C 0.8434(3) 0.7862(3) 0.7138(2) 0.0460(9) Uani 1 1 d . . . 
H11A H 0.7503 0.7960 0.7327 0.055 Uiso 1 1 calc R . . 
H11B H 0.8450 0.7274 0.6732 0.055 Uiso 1 1 calc R . . 
C12 C 0.8818(3) 0.6708(2) 0.82702(19) 0.0374(8) Uani 1 1 d . . . 
H12A H 0.8969 0.6036 0.7962 0.045 Uiso 1 1 calc R . . 
H12B H 0.7849 0.6777 0.8378 0.045 Uiso 1 1 calc R . . 
C13 C 0.9561(3) 0.6675(2) 0.90450(18) 0.0340(7) Uani 1 1 d . . . 
H13A H 0.9284 0.6045 0.9371 0.041 Uiso 1 1 calc R . . 
H13B H 1.0533 0.6625 0.8940 0.041 Uiso 1 1 calc R . . 
C14 C 0.9830(3) 0.7697(2) 1.02620(18) 0.0345(7) Uani 1 1 d . . . 
H14A H 1.0807 0.7577 1.0233 0.041 Uiso 1 1 calc R . . 
H14B H 0.9435 0.7140 1.0618 0.041 Uiso 1 1 calc R . . 
C15 C 0.9539(3) 0.8797(2) 1.05961(17) 0.0292(7) Uani 1 1 d . . . 
H15A H 0.8560 0.8902 1.0628 0.035 Uiso 1 1 calc R . . 
H15B H 0.9906 0.8854 1.1154 0.035 Uiso 1 1 calc R . . 
C16 C 1.1579(2) 0.9685(2) 1.02227(17) 0.0311(7) Uani 1 1 d . . . 
H16A H 1.1753 0.9885 1.0790 0.047 Uiso 1 1 calc R . . 
H16B H 1.1980 1.0219 0.9859 0.047 Uiso 1 1 calc R . . 
H16C H 1.1971 0.8979 1.0113 0.047 Uiso 1 1 calc R . . 
  
  
_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 
Na F4 2.377(2) . ? 
Na O2 2.391(2) . ? 
Na O1 2.400(2) . ? 
Na O3 2.427(2) . ? 
Na N1 2.498(3) . ? 
Na N2 2.517(2) . ? 
Na F6 2.520(2) . ? 
Na P1 3.2994(17) . ? 
O1 C9 1.426(3) . ? 
O1 C10 1.440(4) . ? 
O2 C11 1.420(4) . ? 
O2 C12 1.438(3) . ? 
O3 C14 1.424(3) . ? 
O3 C13 1.424(3) . ? 
P1 F1 1.5885(18) . ? 
P1 F3 1.5926(17) . ? 
P1 F2 1.5940(17) . ? 
P1 F5 1.5966(18) . ? 
P1 F6 1.6186(17) . ? 
P1 F4 1.6219(17) . ? 
N1 C6 1.441(3) . ? 
N1 C8 1.472(3) . ? 
N1 C7 1.476(3) . ? 
N2 C1 1.452(3) . ? 
N2 C15 1.471(3) . ? 
N2 C16 1.474(3) . ? 
C1 C2 1.388(4) . ? 
C1 C6 1.402(4) . ? 
C2 C3 1.384(4) . ? 
C2 H2A 0.9500 . ? 
C3 C4 1.373(4) . ? 
C3 H3A 0.9500 . ? 
C4 C5 1.380(4) . ? 
C4 H4A 0.9500 . ? 
C5 C6 1.408(4) . ? 
C5 H5A 0.9500 . ? 
C7 H7A 0.9800 . ? 
C7 H7B 0.9800 . ? 
C7 H7C 0.9800 . ? 
C8 C9 1.517(4) . ? 
C8 H8A 0.9900 . ? 
C8 H8B 0.9900 . ? 
C9 H9A 0.9900 . ? 
C9 H9B 0.9900 . ? 
C10 C11 1.508(5) . ? 
C10 H10A 0.9900 . ? 
C10 H10B 0.9900 . ? 
C11 H11A 0.9900 . ? 
C11 H11B 0.9900 . ? 
C12 C13 1.474(4) . ? 
C12 H12A 0.9900 . ? 
C12 H12B 0.9900 . ? 
C13 H13A 0.9900 . ? 
C13 H13B 0.9900 . ? 
C14 C15 1.505(4) . ? 
C14 H14A 0.9900 . ? 
C14 H14B 0.9900 . ? 
C15 H15A 0.9900 . ? 
C15 H15B 0.9900 . ? 
C16 H16A 0.9800 . ? 
C16 H16B 0.9800 . ? 
C16 H16C 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 
F4 Na O2 120.53(8) . . ? 
F4 Na O1 86.83(7) . . ? 
O2 Na O1 70.58(8) . . ? 
F4 Na O3 141.03(7) . . ? 
O2 Na O3 69.14(8) . . ? 
O1 Na O3 129.09(8) . . ? 
F4 Na N1 106.55(8) . . ? 
O2 Na N1 116.26(8) . . ? 
O1 Na N1 71.95(8) . . ? 
O3 Na N1 99.82(8) . . ? 
F4 Na N2 93.03(7) . . ? 
O2 Na N2 138.74(8) . . ? 
O1 Na N2 140.00(9) . . ? 
O3 Na N2 69.63(7) . . ? 
N1 Na N2 69.81(7) . . ? 
F4 Na F6 54.66(6) . . ? 
O2 Na F6 85.91(7) . . ? 
O1 Na F6 114.97(7) . . ? 
O3 Na F6 91.82(7) . . ? 
N1 Na F6 157.43(8) . . ? 
N2 Na F6 96.77(7) . . ? 
F4 Na P1 27.56(4) . . ? 
O2 Na P1 99.61(6) . . ? 
O1 Na P1 96.20(6) . . ? 
O3 Na P1 120.00(6) . . ? 
N1 Na P1 134.11(7) . . ? 
N2 Na P1 101.90(6) . . ? 
F6 Na P1 28.48(4) . . ? 
C9 O1 C10 115.2(2) . . ? 
C9 O1 Na 114.19(16) . . ? 
C10 O1 Na 110.72(17) . . ? 
C11 O2 C12 112.9(2) . . ? 
C11 O2 Na 115.23(18) . . ? 
C12 O2 Na 114.50(16) . . ? 
C14 O3 C13 113.7(2) . . ? 
C14 O3 Na 112.32(16) . . ? 
C13 O3 Na 106.94(16) . . ? 
F1 P1 F3 91.29(10) . . ? 
F1 P1 F2 90.57(9) . . ? 
F3 P1 F2 90.38(9) . . ? 
F1 P1 F5 90.63(10) . . ? 
F3 P1 F5 90.11(10) . . ? 
F2 P1 F5 178.69(10) . . ? 
F1 P1 F6 90.31(10) . . ? 
F3 P1 F6 178.38(10) . . ? 
F2 P1 F6 89.79(9) . . ? 
F5 P1 F6 89.69(10) . . ? 
F1 P1 F4 178.34(10) . . ? 
F3 P1 F4 90.36(10) . . ? 
F2 P1 F4 89.29(9) . . ? 
F5 P1 F4 89.49(9) . . ? 
F6 P1 F4 88.03(9) . . ? 
F1 P1 Na 135.77(8) . . ? 
F3 P1 Na 130.47(7) . . ? 
F2 P1 Na 101.39(7) . . ? 
F5 P1 Na 77.38(7) . . ? 
F6 P1 Na 47.94(6) . . ? 
F4 P1 Na 42.69(6) . . ? 
P1 F4 Na 109.75(9) . . ? 
P1 F6 Na 103.58(8) . . ? 
C6 N1 C8 114.0(2) . . ? 
C6 N1 C7 109.7(2) . . ? 
C8 N1 C7 110.4(2) . . ? 
C6 N1 Na 109.31(15) . . ? 
C8 N1 Na 105.74(17) . . ? 
C7 N1 Na 107.47(17) . . ? 
C1 N2 C15 113.8(2) . . ? 
C1 N2 C16 110.7(2) . . ? 
C15 N2 C16 109.3(2) . . ? 
C1 N2 Na 109.79(16) . . ? 
C15 N2 Na 110.01(16) . . ? 
C16 N2 Na 102.73(16) . . ? 
C2 C1 C6 119.7(3) . . ? 
C2 C1 N2 120.0(2) . . ? 
C6 C1 N2 120.3(2) . . ? 
C3 C2 C1 121.6(3) . . ? 
C3 C2 H2A 119.2 . . ? 
C1 C2 H2A 119.2 . . ? 
C4 C3 C2 119.1(3) . . ? 
C4 C3 H3A 120.5 . . ? 
C2 C3 H3A 120.5 . . ? 
C3 C4 C5 120.5(3) . . ? 
C3 C4 H4A 119.8 . . ? 
C5 C4 H4A 119.8 . . ? 
C4 C5 C6 121.3(3) . . ? 
C4 C5 H5A 119.4 . . ? 
C6 C5 H5A 119.4 . . ? 
C1 C6 C5 117.7(3) . . ? 
C1 C6 N1 120.5(2) . . ? 
C5 C6 N1 121.8(3) . . ? 
N1 C7 H7A 109.5 . . ? 
N1 C7 H7B 109.5 . . ? 
H7A C7 H7B 109.5 . . ? 
N1 C7 H7C 109.5 . . ? 
H7A C7 H7C 109.5 . . ? 
H7B C7 H7C 109.5 . . ? 
N1 C8 C9 112.5(2) . . ? 
N1 C8 H8A 109.1 . . ? 
C9 C8 H8A 109.1 . . ? 
N1 C8 H8B 109.1 . . ? 
C9 C8 H8B 109.1 . . ? 
H8A C8 H8B 107.8 . . ? 
O1 C9 C8 108.6(2) . . ? 
O1 C9 H9A 110.0 . . ? 
C8 C9 H9A 110.0 . . ? 
O1 C9 H9B 110.0 . . ? 
C8 C9 H9B 110.0 . . ? 
H9A C9 H9B 108.4 . . ? 
O1 C10 C11 111.7(3) . . ? 
O1 C10 H10A 109.3 . . ? 
C11 C10 H10A 109.3 . . ? 
O1 C10 H10B 109.3 . . ? 
C11 C10 H10B 109.3 . . ? 
H10A C10 H10B 107.9 . . ? 
O2 C11 C10 107.1(3) . . ? 
O2 C11 H11A 110.3 . . ? 
C10 C11 H11A 110.3 . . ? 
O2 C11 H11B 110.3 . . ? 
C10 C11 H11B 110.3 . . ? 
H11A C11 H11B 108.5 . . ? 
O2 C12 C13 108.5(2) . . ? 
O2 C12 H12A 110.0 . . ? 
C13 C12 H12A 110.0 . . ? 
O2 C12 H12B 110.0 . . ? 
C13 C12 H12B 110.0 . . ? 
H12A C12 H12B 108.4 . . ? 
O3 C13 C12 107.0(2) . . ? 
O3 C13 H13A 110.3 . . ? 
C12 C13 H13A 110.3 . . ? 
O3 C13 H13B 110.3 . . ? 
C12 C13 H13B 110.3 . . ? 
H13A C13 H13B 108.6 . . ? 
O3 C14 C15 107.4(2) . . ? 
O3 C14 H14A 110.2 . . ? 
C15 C14 H14A 110.2 . . ? 
O3 C14 H14B 110.2 . . ? 
C15 C14 H14B 110.2 . . ? 
H14A C14 H14B 108.5 . . ? 
N2 C15 C14 111.4(2) . . ? 
N2 C15 H15A 109.4 . . ? 
C14 C15 H15A 109.4 . . ? 
N2 C15 H15B 109.4 . . ? 
C14 C15 H15B 109.4 . . ? 
H15A C15 H15B 108.0 . . ? 
N2 C16 H16A 109.5 . . ? 
N2 C16 H16B 109.5 . . ? 
H16A C16 H16B 109.5 . . ? 
N2 C16 H16C 109.5 . . ? 
H16A C16 H16C 109.5 . . ? 
H16B C16 H16C 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 
F4 Na O1 C9 -120.68(19) . . . . ? 
O2 Na O1 C9 115.33(19) . . . . ? 
O3 Na O1 C9 75.9(2) . . . . ? 
N1 Na O1 C9 -12.13(18) . . . . ? 
N2 Na O1 C9 -29.7(2) . . . . ? 
F6 Na O1 C9 -169.00(18) . . . . ? 
P1 Na O1 C9 -146.63(18) . . . . ? 
F4 Na O1 C10 107.32(19) . . . . ? 
O2 Na O1 C10 -16.67(18) . . . . ? 
O3 Na O1 C10 -56.1(2) . . . . ? 
N1 Na O1 C10 -144.1(2) . . . . ? 
N2 Na O1 C10 -161.75(18) . . . . ? 
F6 Na O1 C10 59.0(2) . . . . ? 
P1 Na O1 C10 81.37(18) . . . . ? 
F4 Na O2 C11 -87.7(2) . . . . ? 
O1 Na O2 C11 -13.71(19) . . . . ? 
O3 Na O2 C11 134.5(2) . . . . ? 
N1 Na O2 C11 43.6(2) . . . . ? 
N2 Na O2 C11 132.4(2) . . . . ? 
F6 Na O2 C11 -132.0(2) . . . . ? 
P1 Na O2 C11 -106.94(19) . . . . ? 
F4 Na O2 C12 138.83(18) . . . . ? 
O1 Na O2 C12 -147.2(2) . . . . ? 
O3 Na O2 C12 1.00(18) . . . . ? 
N1 Na O2 C12 -89.9(2) . . . . ? 
N2 Na O2 C12 -1.1(2) . . . . ? 
F6 Na O2 C12 94.51(19) . . . . ? 
P1 Na O2 C12 119.57(18) . . . . ? 
F4 Na O3 C14 43.3(2) . . . . ? 
O2 Na O3 C14 156.43(19) . . . . ? 
O1 Na O3 C14 -163.75(17) . . . . ? 
N1 Na O3 C14 -89.08(18) . . . . ? 
N2 Na O3 C14 -25.05(17) . . . . ? 
F6 Na O3 C14 71.50(18) . . . . ? 
P1 Na O3 C14 67.22(18) . . . . ? 
F4 Na O3 C13 -82.2(2) . . . . ? 
O2 Na O3 C13 31.01(17) . . . . ? 
O1 Na O3 C13 70.8(2) . . . . ? 
N1 Na O3 C13 145.50(17) . . . . ? 
N2 Na O3 C13 -150.47(18) . . . . ? 
F6 Na O3 C13 -53.92(17) . . . . ? 
P1 Na O3 C13 -58.20(18) . . . . ? 
F4 Na P1 F1 179.09(14) . . . . ? 
O2 Na P1 F1 -38.80(12) . . . . ? 
O1 Na P1 F1 -110.09(11) . . . . ? 
O3 Na P1 F1 32.58(13) . . . . ? 
N1 Na P1 F1 179.10(12) . . . . ? 
N2 Na P1 F1 105.77(12) . . . . ? 
F6 Na P1 F1 23.57(12) . . . . ? 
F4 Na P1 F3 -24.12(12) . . . . ? 
O2 Na P1 F3 117.98(11) . . . . ? 
O1 Na P1 F3 46.69(11) . . . . ? 
O3 Na P1 F3 -170.64(11) . . . . ? 
N1 Na P1 F3 -24.11(14) . . . . ? 
N2 Na P1 F3 -97.44(11) . . . . ? 
F6 Na P1 F3 -179.64(13) . . . . ? 
F4 Na P1 F2 76.29(10) . . . . ? 
O2 Na P1 F2 -141.60(9) . . . . ? 
O1 Na P1 F2 147.11(9) . . . . ? 
O3 Na P1 F2 -70.22(9) . . . . ? 
N1 Na P1 F2 76.30(11) . . . . ? 
N2 Na P1 F2 2.97(9) . . . . ? 
F6 Na P1 F2 -79.23(11) . . . . ? 
F4 Na P1 F5 -103.26(11) . . . . ? 
O2 Na P1 F5 38.85(9) . . . . ? 
O1 Na P1 F5 -32.44(9) . . . . ? 
O3 Na P1 F5 110.23(10) . . . . ? 
N1 Na P1 F5 -103.25(11) . . . . ? 
N2 Na P1 F5 -176.58(9) . . . . ? 
F6 Na P1 F5 101.22(11) . . . . ? 
F4 Na P1 F6 155.52(12) . . . . ? 
O2 Na P1 F6 -62.37(10) . . . . ? 
O1 Na P1 F6 -133.66(10) . . . . ? 
O3 Na P1 F6 9.01(10) . . . . ? 
N1 Na P1 F6 155.53(12) . . . . ? 
N2 Na P1 F6 82.20(10) . . . . ? 
O2 Na P1 F4 142.11(11) . . . . ? 
O1 Na P1 F4 70.82(10) . . . . ? 
O3 Na P1 F4 -146.51(10) . . . . ? 
N1 Na P1 F4 0.01(12) . . . . ? 
N2 Na P1 F4 -73.32(10) . . . . ? 
F6 Na P1 F4 -155.52(12) . . . . ? 
F1 P1 F4 Na -23(4) . . . . ? 
F3 P1 F4 Na 161.89(9) . . . . ? 
F2 P1 F4 Na -107.74(9) . . . . ? 
F5 P1 F4 Na 71.78(9) . . . . ? 
F6 P1 F4 Na -17.93(9) . . . . ? 
O2 Na F4 P1 -44.67(12) . . . . ? 
O1 Na F4 P1 -109.88(9) . . . . ? 
O3 Na F4 P1 49.44(14) . . . . ? 
N1 Na F4 P1 -179.99(9) . . . . ? 
N2 Na F4 P1 110.18(9) . . . . ? 
F6 Na F4 P1 14.02(7) . . . . ? 
F1 P1 F6 Na -163.81(9) . . . . ? 
F3 P1 F6 Na 10(4) . . . . ? 
F2 P1 F6 Na 105.62(9) . . . . ? 
F5 P1 F6 Na -73.18(9) . . . . ? 
F4 P1 F6 Na 16.33(8) . . . . ? 
F4 Na F6 P1 -13.59(7) . . . . ? 
O2 Na F6 P1 118.87(9) . . . . ? 
O1 Na F6 P1 52.50(11) . . . . ? 
O3 Na F6 P1 -172.20(9) . . . . ? 
N1 Na F6 P1 -50.8(2) . . . . ? 
N2 Na F6 P1 -102.50(9) . . . . ? 
F4 Na N1 C6 -60.41(17) . . . . ? 
O2 Na N1 C6 162.07(16) . . . . ? 
O1 Na N1 C6 -141.34(18) . . . . ? 
O3 Na N1 C6 90.59(17) . . . . ? 
N2 Na N1 C6 26.70(16) . . . . ? 
F6 Na N1 C6 -29.4(3) . . . . ? 
P1 Na N1 C6 -60.41(19) . . . . ? 
F4 Na N1 C8 62.73(18) . . . . ? 
O2 Na N1 C8 -74.79(18) . . . . ? 
O1 Na N1 C8 -18.20(16) . . . . ? 
O3 Na N1 C8 -146.27(17) . . . . ? 
N2 Na N1 C8 149.84(19) . . . . ? 
F6 Na N1 C8 93.7(2) . . . . ? 
P1 Na N1 C8 62.73(19) . . . . ? 
F4 Na N1 C7 -179.39(16) . . . . ? 
O2 Na N1 C7 43.08(19) . . . . ? 
O1 Na N1 C7 99.67(18) . . . . ? 
O3 Na N1 C7 -28.40(18) . . . . ? 
N2 Na N1 C7 -92.29(18) . . . . ? 
F6 Na N1 C7 -148.4(2) . . . . ? 
P1 Na N1 C7 -179.40(14) . . . . ? 
F4 Na N2 C1 83.02(16) . . . . ? 
O2 Na N2 C1 -130.70(17) . . . . ? 
O1 Na N2 C1 -5.6(2) . . . . ? 
O3 Na N2 C1 -132.80(17) . . . . ? 
N1 Na N2 C1 -23.50(15) . . . . ? 
F6 Na N2 C1 137.78(15) . . . . ? 
P1 Na N2 C1 109.37(15) . . . . ? 
F4 Na N2 C15 -151.05(16) . . . . ? 
O2 Na N2 C15 -4.8(2) . . . . ? 
O1 Na N2 C15 120.28(18) . . . . ? 
O3 Na N2 C15 -6.87(16) . . . . ? 
N1 Na N2 C15 102.42(18) . . . . ? 
F6 Na N2 C15 -96.30(17) . . . . ? 
P1 Na N2 C15 -124.71(16) . . . . ? 
F4 Na N2 C16 -34.75(17) . . . . ? 
O2 Na N2 C16 111.53(19) . . . . ? 
O1 Na N2 C16 -123.42(18) . . . . ? 
O3 Na N2 C16 109.43(18) . . . . ? 
N1 Na N2 C16 -141.27(18) . . . . ? 
F6 Na N2 C16 20.01(17) . . . . ? 
P1 Na N2 C16 -8.40(17) . . . . ? 
C15 N2 C1 C2 78.2(3) . . . . ? 
C16 N2 C1 C2 -45.3(3) . . . . ? 
Na N2 C1 C2 -158.1(2) . . . . ? 
C15 N2 C1 C6 -105.2(3) . . . . ? 
C16 N2 C1 C6 131.3(3) . . . . ? 
Na N2 C1 C6 18.6(3) . . . . ? 
C6 C1 C2 C3 -2.8(4) . . . . ? 
N2 C1 C2 C3 173.8(3) . . . . ? 
C1 C2 C3 C4 -0.2(4) . . . . ? 
C2 C3 C4 C5 2.5(5) . . . . ? 
C3 C4 C5 C6 -1.7(5) . . . . ? 
C2 C1 C6 C5 3.5(4) . . . . ? 
N2 C1 C6 C5 -173.1(3) . . . . ? 
C2 C1 C6 N1 -176.0(2) . . . . ? 
N2 C1 C6 N1 7.3(4) . . . . ? 
C4 C5 C6 C1 -1.4(5) . . . . ? 
C4 C5 C6 N1 178.2(3) . . . . ? 
C8 N1 C6 C1 -147.2(3) . . . . ? 
C7 N1 C6 C1 88.5(3) . . . . ? 
Na N1 C6 C1 -29.1(3) . . . . ? 
C8 N1 C6 C5 33.3(4) . . . . ? 
C7 N1 C6 C5 -91.0(3) . . . . ? 
Na N1 C6 C5 151.4(2) . . . . ? 
C6 N1 C8 C9 167.0(2) . . . . ? 
C7 N1 C8 C9 -69.0(3) . . . . ? 
Na N1 C8 C9 46.9(3) . . . . ? 
C10 O1 C9 C8 169.8(2) . . . . ? 
Na O1 C9 C8 40.0(3) . . . . ? 
N1 C8 C9 O1 -60.4(3) . . . . ? 
C9 O1 C10 C11 -86.9(3) . . . . ? 
Na O1 C10 C11 44.5(3) . . . . ? 
C12 O2 C11 C10 174.1(2) . . . . ? 
Na O2 C11 C10 39.9(3) . . . . ? 
O1 C10 C11 O2 -56.3(3) . . . . ? 
C11 O2 C12 C13 -166.6(3) . . . . ? 
Na O2 C12 C13 -32.0(3) . . . . ? 
C14 O3 C13 C12 175.7(2) . . . . ? 
Na O3 C13 C12 -59.7(2) . . . . ? 
O2 C12 C13 O3 61.9(3) . . . . ? 
C13 O3 C14 C15 174.6(2) . . . . ? 
Na O3 C14 C15 53.0(3) . . . . ? 
C1 N2 C15 C14 160.3(2) . . . . ? 
C16 N2 C15 C14 -75.4(3) . . . . ? 
Na N2 C15 C14 36.7(3) . . . . ? 
O3 C14 C15 N2 -60.4(3) . . . . ? 
  
_diffrn_measured_fraction_theta_max    0.945 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    0.239 
_refine_diff_density_min   -0.258 
_refine_diff_density_rms    0.054 
