#------------------------------------------------------------------------------
#$Date: 2016-03-21 12:52:39 +0100 (lun 21 de mar de 2016) $
#$Revision: 178705 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/16/4081672.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4081672
loop_
_publ_author_name
'Garden, Jennifer A.'
'Armstrong, David R.'
'Clegg, William'
'García-Alvarez, Joaquin'
'Hevia, Eva'
'Kennedy, Alan R.'
'Mulvey, Robert E.'
'Robertson, Stuart D.'
'Russo, Luca'
_publ_section_title
;
 Donor-Activated Lithiation and Sodiation of Trifluoromethylbenzene:
 Structural, Spectroscopic, and Theoretical Insights
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5481
_journal_paper_doi               10.1021/om4007664
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C32 H54 F6 N6 Na2'
_chemical_formula_sum            'C32 H54 F6 N6 Na2'
_chemical_formula_weight         682.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.259(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.3966(2)
_cell_length_b                   13.8611(3)
_cell_length_c                   14.2631(3)
_cell_measurement_reflns_used    8725
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.4392
_cell_measurement_theta_min      3.0596
_cell_volume                     1852.60(7)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18861
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.50
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0526P)²+0.4916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                3827
_reflns_number_total             4871
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om4007664_si_001.cif
_cod_data_source_block           srjg1003
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4081672
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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
Na1 Na 0.69490(5) 0.12881(4) 0.74465(3) 0.02207(13) Uani 1 1 d .
N1 N 0.45037(11) 0.04259(8) 0.77702(8) 0.0244(2) Uani 1 1 d .
N2 N 0.74726(10) -0.02887(8) 0.85067(7) 0.0212(2) Uani 1 1 d .
N3 N 0.82558(11) -0.00661(8) 0.64988(7) 0.0247(2) Uani 1 1 d .
C1 C 0.34305(16) 0.11631(11) 0.79371(12) 0.0382(4) Uani 1 1 d .
H1A H 0.2583 0.0853 0.8163 0.057 Uiso 1 1 calc R
H1B H 0.3166 0.1507 0.7349 0.057 Uiso 1 1 calc R
H1C H 0.3826 0.1621 0.8411 0.057 Uiso 1 1 calc R
C2 C 0.38856(15) -0.02439(11) 0.70623(11) 0.0345(3) Uani 1 1 d .
H2A H 0.3077 -0.0582 0.7310 0.052 Uiso 1 1 calc R
H2B H 0.4609 -0.0715 0.6906 0.052 Uiso 1 1 calc R
H2C H 0.3555 0.0115 0.6495 0.052 Uiso 1 1 calc R
C3 C 0.48772(14) -0.00695(10) 0.86688(9) 0.0260(3) Uani 1 1 d .
H3A H 0.4029 -0.0423 0.8858 0.031 Uiso 1 1 calc R
H3B H 0.5130 0.0421 0.9158 0.031 Uiso 1 1 calc R
C4 C 0.61044(13) -0.07717(10) 0.86313(9) 0.0247(3) Uani 1 1 d .
H4A H 0.6191 -0.1151 0.9221 0.030 Uiso 1 1 calc R
H4B H 0.5893 -0.1227 0.8105 0.030 Uiso 1 1 calc R
C5 C 0.81377(14) -0.00031(10) 0.94273(9) 0.0279(3) Uani 1 1 d .
H5A H 0.8321 -0.0579 0.9817 0.042 Uiso 1 1 calc R
H5B H 0.7496 0.0431 0.9737 0.042 Uiso 1 1 calc R
H5C H 0.9040 0.0329 0.9344 0.042 Uiso 1 1 calc R
C6 C 0.84324(14) -0.09290(10) 0.80290(9) 0.0270(3) Uani 1 1 d .
H6A H 0.8386 -0.1584 0.8301 0.032 Uiso 1 1 calc R
H6B H 0.9424 -0.0693 0.8145 0.032 Uiso 1 1 calc R
C7 C 0.80631(14) -0.09870(10) 0.69767(9) 0.0269(3) Uani 1 1 d .
H7A H 0.8673 -0.1481 0.6706 0.032 Uiso 1 1 calc R
H7B H 0.7058 -0.1196 0.6861 0.032 Uiso 1 1 calc R
C8 C 0.97787(15) 0.01179(11) 0.64174(11) 0.0329(3) Uani 1 1 d .
H8A H 1.0191 -0.0414 0.6075 0.049 Uiso 1 1 calc R
H8B H 1.0268 0.0167 0.7047 0.049 Uiso 1 1 calc R
H8C H 0.9895 0.0723 0.6076 0.049 Uiso 1 1 calc R
C9 C 0.75347(16) -0.00997(11) 0.55503(10) 0.0337(3) Uani 1 1 d .
H9A H 0.7929 -0.0629 0.5196 0.050 Uiso 1 1 calc R
H9B H 0.7683 0.0512 0.5228 0.050 Uiso 1 1 calc R
H9C H 0.6510 -0.0204 0.5595 0.050 Uiso 1 1 calc R
C10 C 0.71970(18) 0.2500 0.89726(12) 0.0209(3) Uani 1 2 d S
C11 C 0.62583(18) 0.2500 0.97026(13) 0.0227(4) Uani 1 2 d S
H11A H 0.5263 0.2500 0.9528 0.027 Uiso 1 2 calc SR
C12 C 0.6684(2) 0.2500 1.06576(13) 0.0267(4) Uani 1 2 d S
H12A H 0.5987 0.2500 1.1107 0.032 Uiso 1 2 calc SR
C13 C 0.8122(2) 0.2500 1.09544(13) 0.0304(4) Uani 1 2 d S
H13A H 0.8421 0.2500 1.1605 0.036 Uiso 1 2 calc SR
C14 C 0.9114(2) 0.2500 1.02827(13) 0.0262(4) Uani 1 2 d S
H14A H 1.0107 0.2500 1.0466 0.031 Uiso 1 2 calc SR
C15 C 0.86376(17) 0.2500 0.93386(12) 0.0191(3) Uani 1 2 d S
C16 C 0.97381(18) 0.2500 0.86339(13) 0.0242(4) Uani 1 2 d S
F1 F 1.10962(11) 0.2500 0.90086(9) 0.0374(3) Uani 1 2 d S
F2 F 0.96346(8) 0.17249(6) 0.80513(6) 0.0319(2) Uani 1 1 d .
C20 C 0.7356(2) 0.2500 0.60137(13) 0.0301(4) Uani 1 2 d S
C21 C 0.8802(2) 0.2500 0.58114(15) 0.0338(5) Uani 1 2 d S
H21A H 0.9504 0.2500 0.6326 0.041 Uiso 1 2 calc SR
C22 C 0.9272(3) 0.2500 0.48984(16) 0.0419(5) Uani 1 2 d S
H22A H 1.0264 0.2500 0.4812 0.050 Uiso 1 2 calc SR
C23 C 0.8296(3) 0.2500 0.41313(16) 0.0460(6) Uani 1 2 d S
H23A H 0.8605 0.2500 0.3512 0.055 Uiso 1 2 calc SR
C24 C 0.6859(3) 0.2500 0.42756(15) 0.0419(6) Uani 1 2 d S
H24A H 0.6167 0.2500 0.3755 0.050 Uiso 1 2 calc SR
C25 C 0.6432(2) 0.2500 0.51923(14) 0.0324(4) Uani 1 2 d S
C26 C 0.4873(3) 0.2500 0.53326(17) 0.0427(5) Uani 1 2 d S
F3 F 0.44597(12) 0.17305(9) 0.58157(9) 0.0663(3) Uani 1 1 d .
F4 F 0.40176(18) 0.2500 0.45308(11) 0.0660(5) Uani 1 2 d S
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'
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'
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
N1 Na1 N3 102.01(4) . .
N1 Na1 F2 148.42(3) . .
N3 Na1 F2 82.17(3) . .
N1 Na1 N2 70.17(3) . .
N3 Na1 N2 68.90(3) . .
F2 Na1 N2 82.73(3) . .
N1 Na1 C20 125.78(5) . .
N3 Na1 C20 87.58(4) . .
F2 Na1 C20 85.41(5) . .
N2 Na1 C20 154.84(5) . .
N1 Na1 C10 99.25(4) . .
N3 Na1 C10 144.85(5) . .
F2 Na1 C10 65.38(4) . .
N2 Na1 C10 92.88(3) . .
C20 Na1 C10 102.20(4) . .
N1 Na1 Na1 116.69(3) . 4_565
N3 Na1 Na1 134.77(3) . 4_565
F2 Na1 Na1 76.92(2) . 4_565
N2 Na1 Na1 144.57(2) . 4_565
C20 Na1 Na1 51.43(3) . 4_565
C10 Na1 Na1 52.28(2) . 4_565
C2 N1 C1 108.18(11) . .
C2 N1 C3 111.23(11) . .
C1 N1 C3 107.80(11) . .
C2 N1 Na1 118.03(8) . .
C1 N1 Na1 109.15(9) . .
C3 N1 Na1 101.96(7) . .
C5 N2 C6 110.07(10) . .
C5 N2 C4 109.44(10) . .
C6 N2 C4 110.68(10) . .
C5 N2 Na1 109.45(8) . .
C6 N2 Na1 108.91(7) . .
C4 N2 Na1 108.26(7) . .
C7 N3 C8 110.09(11) . .
C7 N3 C9 109.67(11) . .
C8 N3 C9 108.59(11) . .
C7 N3 Na1 107.47(7) . .
C8 N3 Na1 114.00(8) . .
C9 N3 Na1 106.93(8) . .
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 H2A 109.5 . .
N1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
N1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N1 C3 C4 113.71(10) . .
N1 C3 H3A 108.8 . .
C4 C3 H3A 108.8 . .
N1 C3 H3B 108.8 . .
C4 C3 H3B 108.8 . .
H3A C3 H3B 107.7 . .
N2 C4 C3 112.73(11) . .
N2 C4 H4A 109.0 . .
C3 C4 H4A 109.0 . .
N2 C4 H4B 109.0 . .
C3 C4 H4B 109.0 . .
H4A C4 H4B 107.8 . .
N2 C5 H5A 109.5 . .
N2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
N2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N2 C6 C7 112.81(10) . .
N2 C6 H6A 109.0 . .
C7 C6 H6A 109.0 . .
N2 C6 H6B 109.0 . .
C7 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
N3 C7 C6 112.77(11) . .
N3 C7 H7A 109.0 . .
C6 C7 H7A 109.0 . .
N3 C7 H7B 109.0 . .
C6 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
N3 C8 H8A 109.5 . .
N3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N3 C9 H9A 109.5 . .
N3 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
N3 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 C15 111.14(16) . .
C11 C10 Na1 124.27(9) . .
C15 C10 Na1 108.37(9) . .
C11 C10 Na1 124.27(8) . 4_565
C15 C10 Na1 108.37(9) . 4_565
Na1 C10 Na1 75.44(5) . 4_565
C12 C11 C10 124.86(17) . .
C12 C11 H11A 117.6 . .
C10 C11 H11A 117.6 . .
C13 C12 C11 120.14(17) . .
C13 C12 H12A 119.9 . .
C11 C12 H12A 119.9 . .
C12 C13 C14 118.68(17) . .
C12 C13 H13A 120.7 . .
C14 C13 H13A 120.7 . .
C13 C14 C15 119.05(17) . .
C13 C14 H14A 120.5 . .
C15 C14 H14A 120.5 . .
C14 C15 C10 126.13(16) . .
C14 C15 C16 117.59(15) . .
C10 C15 C16 116.29(15) . .
F1 C16 F2 105.41(10) . .
F1 C16 F2 105.41(10) . 4_565
F2 C16 F2 104.66(14) . 4_565
F1 C16 C15 114.57(15) . .
F2 C16 C15 112.96(9) . .
F2 C16 C15 112.96(9) 4_565 .
C16 F2 Na1 113.55(8) . .
C25 C20 C21 111.99(18) . .
C25 C20 Na1 121.24(10) . 4_565
C21 C20 Na1 110.39(11) . 4_565
C25 C20 Na1 121.24(10) . .
C21 C20 Na1 110.39(11) . .
Na1 C20 Na1 77.13(5) 4_565 .
C22 C21 C20 124.3(2) . .
C22 C21 H21A 117.9 . .
C20 C21 H21A 117.9 . .
C23 C22 C21 120.0(2) . .
C23 C22 H22A 120.0 . .
C21 C22 H22A 120.0 . .
C22 C23 C24 118.9(2) . .
C22 C23 H23A 120.6 . .
C24 C23 H23A 120.6 . .
C23 C24 C25 119.5(2) . .
C23 C24 H24A 120.3 . .
C25 C24 H24A 120.3 . .
C24 C25 C20 125.3(2) . .
C24 C25 C26 118.6(2) . .
C20 C25 C26 116.08(19) . .
F3 C26 F3 105.2(2) 4_565 .
F3 C26 F4 104.95(14) 4_565 .
F3 C26 F4 104.95(14) . .
F3 C26 C25 113.15(13) 4_565 .
F3 C26 C25 113.15(13) . .
F4 C26 C25 114.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 N1 2.6606(11) .
Na1 N3 2.6655(12) .
Na1 F2 2.6750(9) .
Na1 N2 2.6824(12) .
Na1 C20 2.6946(15) .
Na1 C10 2.7458(15) .
Na1 Na1 3.3597(10) 4_565
N1 C2 1.4600(18) .
N1 C1 1.4675(18) .
N1 C3 1.4732(17) .
N2 C5 1.4661(16) .
N2 C6 1.4686(16) .
N2 C4 1.4720(15) .
N3 C7 1.4646(17) .
N3 C8 1.4667(17) .
N3 C9 1.4681(17) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.5130(18) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.5173(18) .
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 1.414(2) .
C10 C15 1.414(2) .
C10 Na1 2.7458(15) 4_565
C11 C12 1.391(3) .
C11 H11A 0.9500 .
C12 C13 1.385(3) .
C12 H12A 0.9500 .
C13 C14 1.386(3) .
C13 H13A 0.9500 .
C14 C15 1.387(2) .
C14 H14A 0.9500 .
C15 C16 1.495(2) .
C16 F1 1.346(2) .
C16 F2 1.3574(14) .
C16 F2 1.3574(14) 4_565
C20 C25 1.405(3) .
C20 C21 1.410(3) .
C20 Na1 2.6946(15) 4_565
C21 C22 1.406(3) .
C21 H21A 0.9500 .
C22 C23 1.374(4) .
C22 H22A 0.9500 .
C23 C24 1.381(4) .
C23 H23A 0.9500 .
C24 C25 1.396(3) .
C24 H24A 0.9500 .
C25 C26 1.493(3) .
C26 F3 1.3428(19) 4_565
C26 F3 1.3428(19) .
C26 F4 1.348(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_4
N3 Na1 N1 C2 -33.30(10) . .
F2 Na1 N1 C2 -127.89(10) . .
N2 Na1 N1 C2 -95.40(10) . .
C20 Na1 N1 C2 62.44(10) . .
C10 Na1 N1 C2 174.86(9) . .
Na1 Na1 N1 C2 122.59(9) 4_565 .
N3 Na1 N1 C1 -157.30(9) . .
F2 Na1 N1 C1 108.11(10) . .
N2 Na1 N1 C1 140.61(9) . .
C20 Na1 N1 C1 -61.55(10) . .
C10 Na1 N1 C1 50.86(9) . .
Na1 Na1 N1 C1 -1.41(9) 4_565 .
N3 Na1 N1 C3 88.85(8) . .
F2 Na1 N1 C3 -5.74(11) . .
N2 Na1 N1 C3 26.75(7) . .
C20 Na1 N1 C3 -175.41(7) . .
C10 Na1 N1 C3 -62.99(8) . .
Na1 Na1 N1 C3 -115.26(7) 4_565 .
N1 Na1 N2 C5 -116.44(8) . .
N3 Na1 N2 C5 131.46(8) . .
F2 Na1 N2 C5 47.08(8) . .
C20 Na1 N2 C5 109.59(13) . .
C10 Na1 N2 C5 -17.65(8) . .
Na1 Na1 N2 C5 -7.97(10) 4_565 .
N1 Na1 N2 C6 123.18(8) . .
N3 Na1 N2 C6 11.08(8) . .
F2 Na1 N2 C6 -73.30(8) . .
C20 Na1 N2 C6 -10.78(15) . .
C10 Na1 N2 C6 -138.02(8) . .
Na1 Na1 N2 C6 -128.35(7) 4_565 .
N1 Na1 N2 C4 2.78(7) . .
N3 Na1 N2 C4 -109.32(8) . .
F2 Na1 N2 C4 166.30(8) . .
C20 Na1 N2 C4 -131.19(12) . .
C10 Na1 N2 C4 101.57(8) . .
Na1 Na1 N2 C4 111.25(8) 4_565 .
N1 Na1 N3 C7 -43.84(9) . .
F2 Na1 N3 C7 104.36(8) . .
N2 Na1 N3 C7 19.17(8) . .
C20 Na1 N3 C7 -169.95(9) . .
C10 Na1 N3 C7 82.14(10) . .
Na1 Na1 N3 C7 167.09(7) 4_565 .
N1 Na1 N3 C8 -166.14(9) . .
F2 Na1 N3 C8 -17.94(9) . .
N2 Na1 N3 C8 -103.13(9) . .
C20 Na1 N3 C8 67.76(10) . .
C10 Na1 N3 C8 -40.15(12) . .
Na1 Na1 N3 C8 44.80(10) 4_565 .
N1 Na1 N3 C9 73.85(9) . .
F2 Na1 N3 C9 -137.95(8) . .
N2 Na1 N3 C9 136.86(9) . .
C20 Na1 N3 C9 -52.26(9) . .
C10 Na1 N3 C9 -160.17(8) . .
Na1 Na1 N3 C9 -75.22(9) 4_565 .
C2 N1 C3 C4 68.41(14) . .
C1 N1 C3 C4 -173.14(11) . .
Na1 N1 C3 C4 -58.29(11) . .
C5 N2 C4 C3 86.13(13) . .
C6 N2 C4 C3 -152.39(11) . .
Na1 N2 C4 C3 -33.10(12) . .
N1 C3 C4 N2 67.84(14) . .
C5 N2 C6 C7 -160.90(11) . .
C4 N2 C6 C7 78.00(13) . .
Na1 N2 C6 C7 -40.90(12) . .
C8 N3 C7 C6 75.51(13) . .
C9 N3 C7 C6 -165.07(11) . .
Na1 N3 C7 C6 -49.18(12) . .
N2 C6 C7 N3 64.98(14) . .
N1 Na1 C10 C11 5.10(11) . .
N3 Na1 C10 C11 -121.59(12) . .
F2 Na1 C10 C11 -145.93(11) . .
N2 Na1 C10 C11 -65.28(11) . .
C20 Na1 C10 C11 134.98(11) . .
Na1 Na1 C10 C11 121.80(12) 4_565 .
N1 Na1 C10 C15 138.41(8) . .
N3 Na1 C10 C15 11.73(12) . .
F2 Na1 C10 C15 -12.61(7) . .
N2 Na1 C10 C15 68.04(8) . .
C20 Na1 C10 C15 -91.70(9) . .
Na1 Na1 C10 C15 -104.88(9) 4_565 .
N1 Na1 C10 Na1 -116.70(4) . 4_565
N3 Na1 C10 Na1 116.61(6) . 4_565
F2 Na1 C10 Na1 92.28(4) . 4_565
N2 Na1 C10 Na1 172.92(3) . 4_565
C20 Na1 C10 Na1 13.18(6) . 4_565
C15 C10 C11 C12 0.000(1) . .
Na1 C10 C11 C12 132.24(8) . .
Na1 C10 C11 C12 -132.24(8) 4_565 .
C10 C11 C12 C13 0.000(1) . .
C11 C12 C13 C14 0.000(1) . .
C12 C13 C14 C15 0.000(1) . .
C13 C14 C15 C10 0.0 . .
C13 C14 C15 C16 180.0 . .
C11 C10 C15 C14 0.0 . .
Na1 C10 C15 C14 -139.86(4) . .
Na1 C10 C15 C14 139.86(4) 4_565 .
C11 C10 C15 C16 180.0 . .
Na1 C10 C15 C16 40.14(4) . .
Na1 C10 C15 C16 -40.14(4) 4_565 .
C14 C15 C16 F1 0.0 . .
C10 C15 C16 F1 180.0 . .
C14 C15 C16 F2 120.73(11) . .
C10 C15 C16 F2 -59.27(11) . .
C14 C15 C16 F2 -120.73(11) . 4_565
C10 C15 C16 F2 59.27(11) . 4_565
F1 C16 F2 Na1 168.32(8) . .
F2 C16 F2 Na1 -80.76(12) 4_565 .
C15 C16 F2 Na1 42.51(14) . .
N1 Na1 F2 C16 -81.91(11) . .
N3 Na1 F2 C16 177.88(9) . .
N2 Na1 F2 C16 -112.54(9) . .
C20 Na1 F2 C16 89.69(9) . .
C10 Na1 F2 C16 -15.98(8) . .
Na1 Na1 F2 C16 38.26(8) 4_565 .
N1 Na1 C20 C25 -21.25(14) . .
N3 Na1 C20 C25 81.82(12) . .
F2 Na1 C20 C25 164.16(12) . .
N2 Na1 C20 C25 102.17(17) . .
C10 Na1 C20 C25 -132.27(12) . .
Na1 Na1 C20 C25 -118.92(14) 4_565 .
N1 Na1 C20 C21 -155.09(9) . .
N3 Na1 C20 C21 -52.02(9) . .
F2 Na1 C20 C21 30.32(9) . .
N2 Na1 C20 C21 -31.67(17) . .
C10 Na1 C20 C21 93.89(10) . .
Na1 Na1 C20 C21 107.24(11) 4_565 .
N1 Na1 C20 Na1 97.67(5) . 4_565
N3 Na1 C20 Na1 -159.26(4) . 4_565
F2 Na1 C20 Na1 -76.92(4) . 4_565
N2 Na1 C20 Na1 -138.90(8) . 4_565
C10 Na1 C20 Na1 -13.34(6) . 4_565
C25 C20 C21 C22 0.0 . .
Na1 C20 C21 C22 -138.31(5) 4_565 .
Na1 C20 C21 C22 138.31(5) . .
C20 C21 C22 C23 0.0 . .
C21 C22 C23 C24 0.0 . .
C22 C23 C24 C25 0.0 . .
C23 C24 C25 C20 0.0 . .
C23 C24 C25 C26 180.0 . .
C21 C20 C25 C24 0.0 . .
Na1 C20 C25 C24 133.18(8) 4_565 .
Na1 C20 C25 C24 -133.18(8) . .
C21 C20 C25 C26 180.0 . .
Na1 C20 C25 C26 -46.82(8) 4_565 .
Na1 C20 C25 C26 46.82(8) . .
C24 C25 C26 F3 -120.25(15) . 4_565
C20 C25 C26 F3 59.75(15) . 4_565
C24 C25 C26 F3 120.25(15) . .
C20 C25 C26 F3 -59.75(15) . .
C24 C25 C26 F4 0.0 . .
C20 C25 C26 F4 180.0 . .
