 
data_shelx
 
_audit_creation_method            'SHELXL-2019/3'
_shelx_SHELXL_version_number      '2019/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C27 H30 F14 N2 Na O5' 
_chemical_formula_weight          751.52

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'
 'N'  'N'   0.0061   0.0033
 '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'
 
_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                    9.9152(11)
_cell_length_b                    13.8168(17)
_cell_length_c                    15.1814(19)
_cell_angle_alpha                 115.563(4)
_cell_angle_beta                  93.542(4)
_cell_angle_gamma                 97.203(4)
_cell_volume                      1845.7(4)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.352          
_exptl_crystal_F_000              766
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.400
_exptl_crystal_size_mid           0.300
_exptl_crystal_size_min           0.200
_exptl_absorpt_coefficient_mu     0.148
_shelx_estimated_absorpt_T_min    0.943
_shelx_estimated_absorpt_T_max    0.971
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             113057
_diffrn_reflns_av_unetI/netI      0.0436
_diffrn_reflns_av_R_equivalents   0.1181
_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        -18
_diffrn_reflns_limit_l_max        18
_diffrn_reflns_theta_min          2.607
_diffrn_reflns_theta_max          25.680
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.999
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.999
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.999
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              7002
_reflns_number_gt                 4536
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement 'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          7002
_refine_ls_number_parameters      446
_refine_ls_number_restraints      4
_refine_ls_R_factor_all           0.2149
_refine_ls_R_factor_gt            0.1739
_refine_ls_wR_factor_ref          0.4475
_refine_ls_wR_factor_gt           0.4239
_refine_ls_goodness_of_fit_ref    1.708
_refine_ls_restrained_S_all       1.716
_refine_ls_shift/su_max           0.061
_refine_ls_shift/su_mean          0.011
 
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
C1 C 0.4185(5) 0.4365(4) 0.7216(4) 0.0550(13) Uani 1 1 d . . . . .
C2 C 0.5248(6) 0.4285(5) 0.7772(4) 0.0666(15) Uani 1 1 d . . . . .
H2 H 0.504782 0.383948 0.808011 0.080 Uiso 1 1 calc R U . . .
C3 C 0.6625(6) 0.4801(5) 0.7937(4) 0.0606(14) Uani 1 1 d . . . . .
C4 C 0.7718(7) 0.4642(6) 0.8613(5) 0.0813(19) Uani 1 1 d . . . . .
C5 C 0.796(2) 0.3493(14) 0.8062(13) 0.265(12) Uani 1 1 d . . . . .
H5A H 0.712489 0.299740 0.793392 0.398 Uiso 1 1 calc R U . . .
H5B H 0.828283 0.339512 0.744895 0.398 Uiso 1 1 calc R U . . .
H5C H 0.864299 0.335157 0.844992 0.398 Uiso 1 1 calc R U . . .
C6 C 0.7154(12) 0.4706(14) 0.9507(8) 0.175(6) Uani 1 1 d . . . . .
H6A H 0.630577 0.420599 0.932489 0.262 Uiso 1 1 calc R U . . .
H6B H 0.779525 0.452019 0.988473 0.262 Uiso 1 1 calc R U . . .
H6C H 0.699366 0.543256 0.989450 0.262 Uiso 1 1 calc R U . . .
C7 C 0.8971(12) 0.5343(15) 0.8786(14) 0.227(9) Uani 1 1 d . . . . .
H7A H 0.926540 0.525143 0.816772 0.341 Uiso 1 1 calc R U . . .
H7B H 0.884950 0.608399 0.915833 0.341 Uiso 1 1 calc R U . . .
H7C H 0.965109 0.517162 0.914856 0.341 Uiso 1 1 calc R U . . .
C8 C 0.2799(7) 0.3683(6) 0.7115(5) 0.0761(18) Uani 1 1 d . . . . .
C9 C 0.2439(13) 0.2613(10) 0.6095(10) 0.162(6) Uani 1 1 d . . . . .
F5 F 0.0375(9) 0.2145(8) 0.6448(8) 0.192(4) Uani 1 1 d D . . . .
C11 C 0.4586(5) 0.7998(4) 0.6328(4) 0.0501(12) Uani 1 1 d . . . . .
C12 C 0.5637(6) 0.8820(4) 0.7057(5) 0.0632(15) Uani 1 1 d . . . . .
H12 H 0.556788 0.954101 0.722187 0.076 Uiso 1 1 calc R U . . .
C13 C 0.6726(5) 0.8639(4) 0.7530(4) 0.0587(14) Uani 1 1 d . . . . .
C14 C 0.3487(6) 0.8308(5) 0.5808(5) 0.0623(15) Uani 1 1 d . . . . .
C15 C 0.2547(9) 0.8862(11) 0.6529(8) 0.137(4) Uani 1 1 d . . . . .
H15A H 0.306264 0.949296 0.707543 0.206 Uiso 1 1 calc R U . . .
H15B H 0.185697 0.907886 0.621356 0.206 Uiso 1 1 calc R U . . .
H15C H 0.211639 0.836953 0.676111 0.206 Uiso 1 1 calc R U . . .
C16 C 0.2684(14) 0.7313(8) 0.4944(8) 0.163(6) Uani 1 1 d . . . . .
H16A H 0.329312 0.696144 0.448451 0.245 Uiso 1 1 calc R U . . .
H16B H 0.225385 0.681814 0.517398 0.245 Uiso 1 1 calc R U . . .
H16C H 0.199443 0.752748 0.462643 0.245 Uiso 1 1 calc R U . . .
C17 C 0.4141(9) 0.9130(10) 0.5458(10) 0.141(4) Uani 1 1 d . . . . .
H17A H 0.475386 0.879986 0.499248 0.212 Uiso 1 1 calc R U . . .
H17B H 0.343529 0.934220 0.515171 0.212 Uiso 1 1 calc R U . . .
H17C H 0.464254 0.976053 0.601304 0.212 Uiso 1 1 calc R U . . .
C18 C 0.7685(6) 0.9679(4) 0.8288(5) 0.0719(17) Uani 1 1 d . . . . .
C19 C 0.8821(7) 1.0125(6) 0.7820(6) 0.084(2) Uani 1 1 d . . . . .
C20 C 0.9881(10) 1.1065(10) 0.8578(10) 0.128(4) Uani 1 1 d . . . . .
C21 C 0.2005(6) 0.6602(5) 0.7433(4) 0.0626(14) Uani 1 1 d . . . . .
C22 C 0.1354(8) 0.8013(6) 0.8583(6) 0.0839(19) Uani 1 1 d . . . . .
H22 H 0.137452 0.865136 0.915497 0.101 Uiso 1 1 calc R U . . .
C23 C 0.0268(7) 0.7423(6) 0.7942(5) 0.0766(18) Uani 1 1 d . . . . .
H23 H -0.062305 0.756949 0.796981 0.092 Uiso 1 1 calc R U . . .
C24 C -0.0199(7) 0.5704(7) 0.6345(6) 0.101(2) Uani 1 1 d . . . . .
H24A H -0.112100 0.585073 0.636607 0.152 Uiso 1 1 calc R U . . .
H24B H 0.012933 0.570664 0.576374 0.152 Uiso 1 1 calc R U . . .
H24C H -0.018428 0.500432 0.633075 0.152 Uiso 1 1 calc R U . . .
C25 C 0.3879(7) 0.7887(7) 0.8724(6) 0.097(2) Uani 1 1 d . . . . .
H25A H 0.449378 0.769478 0.822462 0.116 Uiso 1 1 calc R U . . .
H25B H 0.402828 0.867396 0.908513 0.116 Uiso 1 1 calc R U . . .
C26 C 0.4217(8) 0.7433(8) 0.9399(7) 0.104(2) Uani 1 1 d . . . . .
H26A H 0.415344 0.665093 0.903459 0.124 Uiso 1 1 calc R U . . .
H26B H 0.356771 0.757644 0.987411 0.124 Uiso 1 1 calc R U . . .
C27 C 0.5723(10) 0.7959(15) 0.9956(11) 0.194(7) Uani 1 1 d . . . . .
H27A H 0.593642 0.765533 1.039865 0.291 Uiso 1 1 calc R U . . .
H27B H 0.636501 0.780894 0.948418 0.291 Uiso 1 1 calc R U . . .
H27C H 0.578052 0.873249 1.032192 0.291 Uiso 1 1 calc R U . . .
F1 F 0.1780(5) 0.4222(5) 0.7077(8) 0.187(4) Uani 1 1 d . . . . .
F2 F 0.2651(5) 0.3403(6) 0.7827(4) 0.153(3) Uani 1 1 d . . . . .
F3 F 0.3388(10) 0.1944(6) 0.6399(10) 0.140(5) Uani 0.536(14) 1 d . . P A 1
F4 F 0.3273(7) 0.2579(5) 0.5411(5) 0.164(3) Uani 1 1 d . . . . .
F8 F 0.7046(5) 1.0491(4) 0.8781(4) 0.137(2) Uani 1 1 d . . . . .
F9 F 0.8388(5) 0.9488(3) 0.8969(3) 0.1016(14) Uani 1 1 d . . . . .
F10 F 0.9391(5) 0.9298(5) 0.7230(5) 0.1313(19) Uani 1 1 d . . . . .
F11 F 0.8180(6) 1.0507(5) 0.7239(5) 0.144(2) Uani 1 1 d . . . . .
F12 F 0.9372(11) 1.1848(6) 0.9169(7) 0.203(4) Uani 1 1 d . . . . .
F13 F 1.0751(8) 1.1385(7) 0.8068(7) 0.203(4) Uani 1 1 d . . . . .
F14 F 1.0664(8) 1.0717(8) 0.9036(8) 0.233(5) Uani 1 1 d . . . . .
N1 N 0.0700(4) 0.6561(4) 0.7236(3) 0.0606(12) Uani 1 1 d . . . . .
N2 N 0.2460(5) 0.7502(4) 0.8241(4) 0.0696(14) Uani 1 1 d . . . . .
Na1 Na 0.60213(18) 0.60396(14) 0.65630(14) 0.0487(6) Uani 1 1 d . . . . .
O1 O 0.4166(3) 0.4948(3) 0.6748(3) 0.0563(10) Uani 1 1 d . . . . .
O2 O 0.7031(4) 0.5400(4) 0.7562(3) 0.0732(12) Uani 1 1 d . . . . .
O3 O 0.4518(3) 0.7008(3) 0.6142(3) 0.0569(10) Uani 1 1 d . . . . .
O4 O 0.7078(4) 0.7796(3) 0.7446(3) 0.0675(11) Uani 1 1 d . . . . .
O5 O 0.683104 0.511448 0.505220 0.0578(10) Uani 1 1 d D . . . .
C10 C 0.118(2) 0.1878(11) 0.5814(13) 0.195(7) Uani 1 1 d D . . . .
F6 F 0.1060(16) 0.1100(10) 0.5019(8) 0.291(8) Uani 1 1 d D . . . .
F7A F 0.142(2) 0.1170(17) 0.6169(16) 0.351(8) Uiso 1 1 d D . . . .
F3A F 0.1624(15) 0.3262(13) 0.5569(11) 0.162(7) Uani 0.464(14) 1 d . . P A 2
H105 H 0.663659 0.443767 0.476995 0.045(13) Uiso 1 1 d . . . B 2
H205 H 0.771122 0.530032 0.528690 0.8(3) Uiso 1 1 d D . . C 2
 
 
_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
C1 O1 1.283(6) . ?
C1 C2 1.355(8) . ?
C1 C8 1.525(9) . ?
C2 C3 1.413(8) . ?
C2 H2 0.9300 . ?
C3 O2 1.233(6) . ?
C3 C4 1.546(8) . ?
C4 C7 1.411(13) . ?
C4 C6 1.472(13) . ?
C4 C5 1.503(16) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 F2 1.307(8) . ?
C8 F1 1.340(8) . ?
C8 C9 1.592(15) . ?
C9 F4 1.356(13) . ?
C9 C10 1.42(2) . ?
C9 F3 1.576(17) . ?
C9 F3A 1.678(19) . ?
F5 C10 1.250(14) . ?
F5 F7A 1.73(2) . ?
C11 O3 1.264(6) . ?
C11 C12 1.441(8) . ?
C11 C14 1.516(7) . ?
C12 C13 1.367(8) . ?
C12 H12 0.9300 . ?
C13 O4 1.214(6) . ?
C13 C18 1.546(8) . ?
C14 C15 1.495(10) . ?
C14 C16 1.511(12) . ?
C14 C17 1.539(10) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 F8 1.316(7) . ?
C18 F9 1.347(8) . ?
C18 C19 1.568(10) . ?
C19 F10 1.330(9) . ?
C19 F11 1.369(9) . ?
C19 C20 1.528(13) . ?
C20 F12 1.259(14) . ?
C20 F14 1.279(12) . ?
C20 F13 1.349(14) . ?
C21 N1 1.299(7) . ?
C21 N2 1.314(7) . ?
C22 C23 1.318(10) . ?
C22 N2 1.385(8) . ?
C22 H22 0.9300 . ?
C23 N1 1.354(8) . ?
C23 H23 0.9300 . ?
C24 N1 1.494(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.455(11) . ?
C25 N2 1.467(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.586(14) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
Na1 O4 2.272(4) . ?
Na1 O2 2.297(4) . ?
Na1 O1 2.340(4) . ?
Na1 O5 2.3439(18) . ?
Na1 O3 2.354(4) . ?
Na1 H205 2.5936(18) . ?
O5 H105 0.83309(10) . ?
O5 H205 0.88372(9) . ?
C10 F6 1.207(13) . ?
C10 F7A 1.341(15) . ?
F6 F7A 1.72(2) . ?
 
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 C1 C2 129.1(5) . . ?
O1 C1 C8 113.6(5) . . ?
C2 C1 C8 117.3(5) . . ?
C1 C2 C3 127.3(5) . . ?
C1 C2 H2 116.4 . . ?
C3 C2 H2 116.4 . . ?
O2 C3 C2 122.9(5) . . ?
O2 C3 C4 116.1(5) . . ?
C2 C3 C4 121.0(5) . . ?
C7 C4 C6 114.8(11) . . ?
C7 C4 C5 107.8(13) . . ?
C6 C4 C5 106.1(12) . . ?
C7 C4 C3 111.7(6) . . ?
C6 C4 C3 109.9(6) . . ?
C5 C4 C3 106.1(7) . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.4 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.4 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
F2 C8 F1 107.5(7) . . ?
F2 C8 C1 114.4(6) . . ?
F1 C8 C1 110.5(5) . . ?
F2 C8 C9 108.3(7) . . ?
F1 C8 C9 102.0(8) . . ?
C1 C8 C9 113.4(6) . . ?
F4 C9 C10 120.1(12) . . ?
F4 C9 F3 88.0(11) . . ?
C10 C9 F3 99.4(10) . . ?
F4 C9 C8 114.5(6) . . ?
C10 C9 C8 123.6(12) . . ?
F3 C9 C8 95.2(9) . . ?
F4 C9 F3A 80.0(9) . . ?
C10 C9 F3A 85.0(11) . . ?
C8 C9 F3A 91.8(10) . . ?
C10 F5 F7A 50.5(8) . . ?
O3 C11 C12 120.8(5) . . ?
O3 C11 C14 118.3(5) . . ?
C12 C11 C14 120.7(4) . . ?
C13 C12 C11 126.2(5) . . ?
C13 C12 H12 116.9 . . ?
C11 C12 H12 116.9 . . ?
O4 C13 C12 130.8(5) . . ?
O4 C13 C18 114.3(5) . . ?
C12 C13 C18 114.9(5) . . ?
C15 C14 C16 109.9(8) . . ?
C15 C14 C11 108.5(6) . . ?
C16 C14 C11 110.8(5) . . ?
C15 C14 C17 107.2(7) . . ?
C16 C14 C17 110.2(8) . . ?
C11 C14 C17 110.1(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.4 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.4 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F8 C18 F9 106.0(6) . . ?
F8 C18 C13 114.1(5) . . ?
F9 C18 C13 111.4(5) . . ?
F8 C18 C19 106.9(5) . . ?
F9 C18 C19 104.4(5) . . ?
C13 C18 C19 113.3(6) . . ?
F10 C19 F11 107.1(7) . . ?
F10 C19 C20 112.5(8) . . ?
F11 C19 C20 107.5(6) . . ?
F10 C19 C18 108.5(5) . . ?
F11 C19 C18 107.3(6) . . ?
C20 C19 C18 113.6(8) . . ?
F12 C20 F14 111.2(13) . . ?
F12 C20 F13 111.5(10) . . ?
F14 C20 F13 102.2(10) . . ?
F12 C20 C19 114.1(9) . . ?
F14 C20 C19 110.3(8) . . ?
F13 C20 C19 106.8(11) . . ?
N1 C21 N2 107.7(5) . . ?
C23 C22 N2 106.9(6) . . ?
C23 C22 H22 126.6 . . ?
N2 C22 H22 126.5 . . ?
C22 C23 N1 106.7(5) . . ?
C22 C23 H23 126.7 . . ?
N1 C23 H23 126.7 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N2 113.1(6) . . ?
C26 C25 H25A 109.0 . . ?
N2 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
N2 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 C27 110.1(8) . . ?
C25 C26 H26A 109.6 . . ?
C27 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C27 C26 H26B 109.6 . . ?
H26A C26 H26B 108.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 N1 C23 110.5(5) . . ?
C21 N1 C24 125.1(5) . . ?
C23 N1 C24 124.4(5) . . ?
C21 N2 C22 108.2(5) . . ?
C21 N2 C25 126.4(6) . . ?
C22 N2 C25 125.4(6) . . ?
O4 Na1 O2 95.60(16) . . ?
O4 Na1 O1 134.72(16) . . ?
O2 Na1 O1 77.60(14) . . ?
O4 Na1 O5 114.26(13) . . ?
O2 Na1 O5 103.63(13) . . ?
O1 Na1 O5 110.82(11) . . ?
O4 Na1 O3 77.41(13) . . ?
O2 Na1 O3 155.44(17) . . ?
O1 Na1 O3 90.56(13) . . ?
O5 Na1 O3 100.68(12) . . ?
O4 Na1 H205 100.65(13) . . ?
O2 Na1 H205 91.47(12) . . ?
O1 Na1 H205 123.98(11) . . ?
O5 Na1 H205 19.798(15) . . ?
O3 Na1 H205 112.88(12) . . ?
C1 O1 Na1 127.7(3) . . ?
C3 O2 Na1 135.3(4) . . ?
C11 O3 Na1 133.2(3) . . ?
C13 O4 Na1 130.7(3) . . ?
Na1 O5 H105 118.07(4) . . ?
Na1 O5 H205 96.26(4) . . ?
H105 O5 H205 108.526(6) . . ?
F6 C10 F5 130(2) . . ?
F6 C10 F7A 84.7(12) . . ?
F5 C10 F7A 83.4(14) . . ?
F6 C10 C9 116.0(16) . . ?
F5 C10 C9 113.6(14) . . ?
F7A C10 C9 103.7(18) . . ?
C10 F6 F7A 51.0(8) . . ?
C10 F7A F6 44.4(8) . . ?
C10 F7A F5 46.0(9) . . ?
F6 F7A F5 80.7(11) . . ?
 
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
O1 C1 C2 C3 -2.9(10) . . . . ?
C8 C1 C2 C3 177.2(6) . . . . ?
C1 C2 C3 O2 -1.0(10) . . . . ?
C1 C2 C3 C4 178.8(6) . . . . ?
O2 C3 C4 C7 8.1(13) . . . . ?
C2 C3 C4 C7 -171.7(11) . . . . ?
O2 C3 C4 C6 136.7(9) . . . . ?
C2 C3 C4 C6 -43.1(11) . . . . ?
O2 C3 C4 C5 -109.0(12) . . . . ?
C2 C3 C4 C5 71.2(12) . . . . ?
O1 C1 C8 F2 -156.6(6) . . . . ?
C2 C1 C8 F2 23.3(9) . . . . ?
O1 C1 C8 F1 -35.2(8) . . . . ?
C2 C1 C8 F1 144.7(7) . . . . ?
O1 C1 C8 C9 78.6(8) . . . . ?
C2 C1 C8 C9 -101.5(8) . . . . ?
F2 C8 C9 F4 -140.0(10) . . . . ?
F1 C8 C9 F4 106.8(12) . . . . ?
C1 C8 C9 F4 -12.0(14) . . . . ?
F2 C8 C9 C10 55.0(16) . . . . ?
F1 C8 C9 C10 -58.2(15) . . . . ?
C1 C8 C9 C10 -177.0(12) . . . . ?
F2 C8 C9 F3 -49.9(9) . . . . ?
F1 C8 C9 F3 -163.1(7) . . . . ?
C1 C8 C9 F3 78.2(8) . . . . ?
F2 C8 C9 F3A 140.2(7) . . . . ?
F1 C8 C9 F3A 27.0(8) . . . . ?
C1 C8 C9 F3A -91.8(8) . . . . ?
O3 C11 C12 C13 7.8(9) . . . . ?
C14 C11 C12 C13 -175.7(5) . . . . ?
C11 C12 C13 O4 1.7(11) . . . . ?
C11 C12 C13 C18 -179.3(5) . . . . ?
O3 C11 C14 C15 106.0(7) . . . . ?
C12 C11 C14 C15 -70.6(8) . . . . ?
O3 C11 C14 C16 -14.8(9) . . . . ?
C12 C11 C14 C16 168.6(8) . . . . ?
O3 C11 C14 C17 -136.9(7) . . . . ?
C12 C11 C14 C17 46.5(8) . . . . ?
O4 C13 C18 F8 -144.3(6) . . . . ?
C12 C13 C18 F8 36.5(9) . . . . ?
O4 C13 C18 F9 -24.3(7) . . . . ?
C12 C13 C18 F9 156.6(5) . . . . ?
O4 C13 C18 C19 93.1(7) . . . . ?
C12 C13 C18 C19 -86.1(6) . . . . ?
F8 C18 C19 F10 -173.4(6) . . . . ?
F9 C18 C19 F10 74.5(7) . . . . ?
C13 C18 C19 F10 -46.9(8) . . . . ?
F8 C18 C19 F11 -57.9(8) . . . . ?
F9 C18 C19 F11 -170.1(5) . . . . ?
C13 C18 C19 F11 68.6(7) . . . . ?
F8 C18 C19 C20 60.7(9) . . . . ?
F9 C18 C19 C20 -51.4(8) . . . . ?
C13 C18 C19 C20 -172.7(7) . . . . ?
F10 C19 C20 F12 -177.8(9) . . . . ?
F11 C19 C20 F12 64.5(12) . . . . ?
C18 C19 C20 F12 -54.1(11) . . . . ?
F10 C19 C20 F14 -51.8(13) . . . . ?
F11 C19 C20 F14 -169.5(10) . . . . ?
C18 C19 C20 F14 71.9(12) . . . . ?
F10 C19 C20 F13 58.5(11) . . . . ?
F11 C19 C20 F13 -59.2(11) . . . . ?
C18 C19 C20 F13 -177.8(8) . . . . ?
N2 C22 C23 N1 1.1(8) . . . . ?
N2 C25 C26 C27 -175.4(9) . . . . ?
N2 C21 N1 C23 -2.4(7) . . . . ?
N2 C21 N1 C24 176.0(6) . . . . ?
C22 C23 N1 C21 0.8(7) . . . . ?
C22 C23 N1 C24 -177.6(6) . . . . ?
N1 C21 N2 C22 3.0(7) . . . . ?
N1 C21 N2 C25 -179.1(6) . . . . ?
C23 C22 N2 C21 -2.6(8) . . . . ?
C23 C22 N2 C25 179.5(6) . . . . ?
C26 C25 N2 C21 -85.7(9) . . . . ?
C26 C25 N2 C22 91.9(9) . . . . ?
C2 C1 O1 Na1 4.8(8) . . . . ?
C8 C1 O1 Na1 -175.3(4) . . . . ?
C2 C3 O2 Na1 2.4(10) . . . . ?
C4 C3 O2 Na1 -177.5(4) . . . . ?
C12 C11 O3 Na1 -11.9(7) . . . . ?
C14 C11 O3 Na1 171.6(3) . . . . ?
C12 C13 O4 Na1 -6.6(10) . . . . ?
C18 C13 O4 Na1 174.4(4) . . . . ?
F7A F5 C10 F6 77(2) . . . . ?
F7A F5 C10 C9 -102(2) . . . . ?
F4 C9 C10 F6 16(2) . . . . ?
F3 C9 C10 F6 -77.1(18) . . . . ?
C8 C9 C10 F6 -179.8(15) . . . . ?
F3A C9 C10 F6 91.4(18) . . . . ?
F4 C9 C10 F5 -164.5(14) . . . . ?
F3 C9 C10 F5 102.3(15) . . . . ?
C8 C9 C10 F5 0(2) . . . . ?
F3A C9 C10 F5 -89.2(15) . . . . ?
F4 C9 C10 F7A 106.8(18) . . . . ?
F3 C9 C10 F7A 13.6(16) . . . . ?
C8 C9 C10 F7A -89.1(17) . . . . ?
F3A C9 C10 F7A -177.9(15) . . . . ?
F5 C10 F6 F7A -77(2) . . . . ?
C9 C10 F6 F7A 103(2) . . . . ?
F5 C10 F7A F6 132(2) . . . . ?
C9 C10 F7A F6 -115.5(16) . . . . ?
F6 C10 F7A F5 -132(2) . . . . ?
C9 C10 F7A F5 112.8(15) . . . . ?
C10 F6 F7A F5 32.9(14) . . . . ?
C10 F5 F7A F6 -31.9(13) . . . . ?
 
_refine_diff_density_max    1.686
_refine_diff_density_min   -0.782
_refine_diff_density_rms    0.246




