#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:52:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178705 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/16/4081671.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_4081671
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         'C26 H40 F6 N4 Na2'
_chemical_formula_sum            'C26 H40 F6 N4 Na2'
_chemical_formula_weight         568.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/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                 110.919(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4249(6)
_cell_length_b                   14.6166(5)
_cell_length_c                   17.6830(8)
_cell_measurement_reflns_used    7354
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.3910
_cell_measurement_theta_min      3.0418
_cell_volume                     2999.7(2)
_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 0.996
_diffrn_measured_fraction_theta_max 0.908
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12224
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.49
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86333
_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    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0392P)²+1.5370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                3339
_reflns_number_total             3945
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om4007664_si_001.cif
_cod_data_source_block           srjg02
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4081671
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.5000 0.10775(4) 0.0000 0.02135(14) Uani 1 2 d S
Na2 Na 0.5000 0.10490(4) 0.5000 0.02158(14) Uani 1 2 d S
F1 F 0.71635(6) 0.07354(5) 0.01750(4) 0.03523(18) Uani 1 1 d .
F2 F 0.86963(8) 0.0000 0.08528(7) 0.0383(3) Uani 1 2 d S
F3 F 0.15087(8) 0.0000 0.49963(6) 0.0297(2) Uani 1 2 d S
F4 F 0.31050(6) -0.07365(4) 0.53246(4) 0.02988(16) Uani 1 1 d .
N1 N 0.45510(8) 0.24762(6) -0.08954(5) 0.0241(2) Uani 1 1 d .
N2 N 0.44231(8) 0.24139(6) 0.40933(5) 0.02227(19) Uani 1 1 d .
C1 C 0.59593(13) 0.0000 0.11910(8) 0.0202(3) Uani 1 2 d S
C2 C 0.56475(14) 0.0000 0.18902(9) 0.0245(3) Uani 1 2 d S
H2A H 0.4851 0.0000 0.1813 0.029 Uiso 1 2 calc SR
C3 C 0.64363(15) 0.0000 0.26797(9) 0.0288(3) Uani 1 2 d S
H3A H 0.6176 0.0000 0.3124 0.035 Uiso 1 2 calc SR
C4 C 0.75971(15) 0.0000 0.28126(9) 0.0303(4) Uani 1 2 d S
H4A H 0.8142 0.0000 0.3350 0.036 Uiso 1 2 calc SR
C5 C 0.79746(14) 0.0000 0.21604(10) 0.0270(3) Uani 1 2 d S
H5A H 0.8774 0.0000 0.2246 0.032 Uiso 1 2 calc SR
C6 C 0.71535(13) 0.0000 0.13779(9) 0.0200(3) Uani 1 2 d S
C7 C 0.75516(13) 0.0000 0.06697(10) 0.0251(3) Uani 1 2 d S
C8 C 0.45303(10) 0.32910(8) -0.04157(6) 0.0265(2) Uani 1 1 d .
H8A H 0.3772 0.3328 -0.0352 0.032 Uiso 1 1 calc R
H8B H 0.4617 0.3842 -0.0714 0.032 Uiso 1 1 calc R
C9 C 0.34988(12) 0.24360(9) -0.16113(7) 0.0375(3) Uani 1 1 d .
H9A H 0.3450 0.2981 -0.1945 0.056 Uiso 1 1 calc R
H9B H 0.2828 0.2414 -0.1443 0.056 Uiso 1 1 calc R
H9C H 0.3512 0.1887 -0.1926 0.056 Uiso 1 1 calc R
C10 C 0.55473(12) 0.24860(9) -0.11576(8) 0.0363(3) Uani 1 1 d .
H10A H 0.5515 0.3033 -0.1486 0.054 Uiso 1 1 calc R
H10B H 0.5532 0.1938 -0.1481 0.054 Uiso 1 1 calc R
H10C H 0.6260 0.2493 -0.0681 0.054 Uiso 1 1 calc R
C11 C 0.35706(12) 0.0000 0.39421(9) 0.0193(3) Uani 1 2 d S
C12 C 0.34712(13) 0.0000 0.31188(9) 0.0226(3) Uani 1 2 d S
H12A H 0.4160 0.0000 0.3001 0.027 Uiso 1 2 calc SR
C13 C 0.24319(14) 0.0000 0.24771(9) 0.0272(3) Uani 1 2 d S
H13A H 0.2418 0.0000 0.1936 0.033 Uiso 1 2 calc SR
C14 C 0.14092(14) 0.0000 0.26259(10) 0.0303(4) Uani 1 2 d S
H14A H 0.0693 0.0000 0.2186 0.036 Uiso 1 2 calc SR
C15 C 0.14295(13) 0.0000 0.34169(10) 0.0248(3) Uani 1 2 d S
H15A H 0.0735 0.0000 0.3527 0.030 Uiso 1 2 calc SR
C16 C 0.24959(12) 0.0000 0.40417(8) 0.0179(3) Uani 1 2 d S
C17 C 0.25360(13) 0.0000 0.48994(9) 0.0209(3) Uani 1 2 d S
C18 C 0.50011(10) 0.32112(7) 0.45674(6) 0.0240(2) Uani 1 1 d .
H18A H 0.4615 0.3774 0.4289 0.029 Uiso 1 1 calc R
H18B H 0.5808 0.3227 0.4589 0.029 Uiso 1 1 calc R
C19 C 0.46746(12) 0.23741(9) 0.33396(7) 0.0351(3) Uani 1 1 d .
H19A H 0.4404 0.2937 0.3028 0.053 Uiso 1 1 calc R
H19B H 0.4280 0.1847 0.3017 0.053 Uiso 1 1 calc R
H19C H 0.5507 0.2312 0.3472 0.053 Uiso 1 1 calc R
C20 C 0.31750(10) 0.24682(8) 0.38933(7) 0.0289(2) Uani 1 1 d .
H20A H 0.2881 0.3031 0.3588 0.043 Uiso 1 1 calc R
H20B H 0.3005 0.2472 0.4393 0.043 Uiso 1 1 calc R
H20C H 0.2804 0.1938 0.3564 0.043 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 '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'
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'
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 N1 71.77(4) 2_655 .
N1 Na1 C1 161.63(3) 2_655 5_655
N1 Na1 C1 92.78(3) . 5_655
N1 Na1 C1 92.78(3) 2_655 .
N1 Na1 C1 161.63(3) . .
C1 Na1 C1 104.00(4) 5_655 .
N1 Na1 F1 102.39(3) 2_655 2_655
N1 Na1 F1 95.29(3) . 2_655
C1 Na1 F1 68.38(4) 5_655 2_655
C1 Na1 F1 97.78(4) . 2_655
N1 Na1 F1 95.29(3) 2_655 .
N1 Na1 F1 102.39(3) . .
C1 Na1 F1 97.78(4) 5_655 .
C1 Na1 F1 68.38(4) . .
F1 Na1 F1 158.18(4) 2_655 .
N1 Na1 Na1 144.12(2) 2_655 5_655
N1 Na1 Na1 144.12(2) . 5_655
C1 Na1 Na1 52.00(2) 5_655 5_655
C1 Na1 Na1 52.00(2) . 5_655
F1 Na1 Na1 79.09(2) 2_655 5_655
F1 Na1 Na1 79.09(2) . 5_655
N2 Na2 N2 74.04(4) 2_656 .
N2 Na2 C11 155.08(3) 2_656 .
N2 Na2 C11 92.51(3) . .
N2 Na2 C11 92.51(3) 2_656 5_656
N2 Na2 C11 155.08(4) . 5_656
C11 Na2 C11 106.92(4) . 5_656
N2 Na2 F4 94.13(3) 2_656 6
N2 Na2 F4 101.70(3) . 6
C11 Na2 F4 67.65(4) . 6
C11 Na2 F4 100.10(4) 5_656 6
N2 Na2 F4 101.70(3) 2_656 5_656
N2 Na2 F4 94.13(3) . 5_656
C11 Na2 F4 100.10(4) . 5_656
C11 Na2 F4 67.65(4) 5_656 5_656
F4 Na2 F4 160.18(4) 6 5_656
N2 Na2 Na2 142.98(2) 2_656 5_656
N2 Na2 Na2 142.98(2) . 5_656
C11 Na2 Na2 53.46(2) . 5_656
C11 Na2 Na2 53.46(2) 5_656 5_656
F4 Na2 Na2 80.091(19) 6 5_656
F4 Na2 Na2 80.091(19) 5_656 5_656
C7 F1 Na1 109.69(8) . .
C17 F4 Na2 110.08(7) . 5_656
C9 N1 C8 109.79(9) . .
C9 N1 C10 108.74(10) . .
C8 N1 C10 111.42(9) . .
C9 N1 Na1 116.11(7) . .
C8 N1 Na1 109.90(6) . .
C10 N1 Na1 100.58(7) . .
C20 N2 C18 110.83(9) . .
C20 N2 C19 109.37(9) . .
C18 N2 C19 109.25(9) . .
C20 N2 Na2 103.57(6) . .
C18 N2 Na2 107.35(6) . .
C19 N2 Na2 116.33(7) . .
C6 C1 C2 112.93(13) . .
C6 C1 Na1 109.71(8) . 5_655
C2 C1 Na1 121.63(7) . 5_655
C6 C1 Na1 109.71(8) . .
C2 C1 Na1 121.63(7) . .
Na1 C1 Na1 76.00(4) 5_655 .
C3 C2 C1 124.06(15) . .
C3 C2 H2A 118.0 . .
C1 C2 H2A 118.0 . .
C4 C3 C2 119.45(15) . .
C4 C3 H3A 120.3 . .
C2 C3 H3A 120.3 . .
C3 C4 C5 120.09(14) . .
C3 C4 H4A 120.0 . .
C5 C4 H4A 120.0 . .
C4 C5 C6 118.58(15) . .
C4 C5 H5A 120.7 . .
C6 C5 H5A 120.7 . .
C5 C6 C1 124.89(14) . .
C5 C6 C7 119.01(14) . .
C1 C6 C7 116.10(13) . .
F2 C7 F1 104.89(9) . 6
F2 C7 F1 104.89(9) . .
F1 C7 F1 104.34(12) 6 .
F2 C7 C6 115.81(13) . .
F1 C7 C6 112.92(9) 6 .
F1 C7 C6 112.92(9) . .
N1 C8 C8 113.21(8) . 2_655
N1 C8 H8A 108.9 . .
C8 C8 H8A 108.9 2_655 .
N1 C8 H8B 108.9 . .
C8 C8 H8B 108.9 2_655 .
H8A C8 H8B 107.7 . .
N1 C9 H9A 109.5 . .
N1 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
N1 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N1 C10 H10A 109.5 . .
N1 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
N1 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C16 C11 C12 112.96(13) . .
C16 C11 Na2 110.36(8) . .
C12 C11 Na2 122.08(8) . .
C16 C11 Na2 110.36(8) . 5_656
C12 C11 Na2 122.08(8) . 5_656
Na2 C11 Na2 73.08(4) . 5_656
C13 C12 C11 123.85(14) . .
C13 C12 H12A 118.1 . .
C11 C12 H12A 118.1 . .
C12 C13 C14 119.70(14) . .
C12 C13 H13A 120.2 . .
C14 C13 H13A 120.2 . .
C13 C14 C15 120.16(14) . .
C13 C14 H14A 119.9 . .
C15 C14 H14A 119.9 . .
C16 C15 C14 118.02(15) . .
C16 C15 H15A 121.0 . .
C14 C15 H15A 121.0 . .
C15 C16 C11 125.33(14) . .
C15 C16 C17 118.82(13) . .
C11 C16 C17 115.86(12) . .
F3 C17 F4 105.02(8) . 6
F3 C17 F4 105.02(8) . .
F4 C17 F4 104.87(12) 6 .
F3 C17 C16 115.97(12) . .
F4 C17 C16 112.50(8) 6 .
F4 C17 C16 112.50(8) . .
N2 C18 C18 113.35(7) . 2_656
N2 C18 H18A 108.9 . .
C18 C18 H18A 108.9 2_656 .
N2 C18 H18B 108.9 . .
C18 C18 H18B 108.9 2_656 .
H18A C18 H18B 107.7 . .
N2 C19 H19A 109.5 . .
N2 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N2 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N2 C20 H20A 109.5 . .
N2 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N2 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 N1 2.5234(10) 2_655
Na1 N1 2.5234(10) .
Na1 C1 2.5580(12) 5_655
Na1 C1 2.5580(12) .
Na1 F1 2.6415(7) 2_655
Na1 F1 2.6415(7) .
Na1 Na1 3.1497(11) 5_655
Na2 N2 2.4988(10) 2_656
Na2 N2 2.4988(10) .
Na2 C11 2.5753(12) .
Na2 C11 2.5753(12) 5_656
Na2 F4 2.6546(7) 6
Na2 F4 2.6546(7) 5_656
Na2 Na2 3.0665(11) 5_656
F1 C7 1.3610(12) .
F2 C7 1.3412(18) .
F3 C17 1.3472(17) .
F4 C17 1.3581(11) .
F4 Na2 2.6546(7) 5_656
N1 C9 1.4606(14) .
N1 C8 1.4678(14) .
N1 C10 1.4688(16) .
N2 C20 1.4644(15) .
N2 C18 1.4652(13) .
N2 C19 1.4747(14) .
C1 C6 1.400(2) .
C1 C2 1.422(2) .
C1 Na1 2.5580(12) 5_655
C2 C3 1.390(2) .
C2 H2A 0.9500 .
C3 C4 1.376(2) .
C3 H3A 0.9500 .
C4 C5 1.392(2) .
C4 H4A 0.9500 .
C5 C6 1.395(2) .
C5 H5A 0.9500 .
C6 C7 1.502(2) .
C7 F1 1.3610(12) 6
C8 C8 1.516(2) 2_655
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C16 1.408(2) .
C11 C12 1.416(2) .
C11 Na2 2.5753(12) 5_656
C12 C13 1.382(2) .
C12 H12A 0.9500 .
C13 C14 1.387(2) .
C13 H13A 0.9500 .
C14 C15 1.390(2) .
C14 H14A 0.9500 .
C15 C16 1.390(2) .
C15 H15A 0.9500 .
C16 C17 1.500(2) .
C17 F4 1.3581(11) 6
C18 C18 1.531(2) 2_656
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
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
N1 Na1 F1 C7 105.93(7) 2_655 .
N1 Na1 F1 C7 178.39(7) . .
C1 Na1 F1 C7 -87.01(7) 5_655 .
C1 Na1 F1 C7 15.03(7) . .
F1 Na1 F1 C7 -38.24(7) 2_655 .
Na1 Na1 F1 C7 -38.24(7) 5_655 .
N1 Na1 N1 C9 -138.94(10) 2_655 .
C1 Na1 N1 C9 30.91(9) 5_655 .
C1 Na1 N1 C9 -172.87(12) . .
F1 Na1 N1 C9 -37.62(9) 2_655 .
F1 Na1 N1 C9 129.51(9) . .
Na1 Na1 N1 C9 41.06(10) 5_655 .
N1 Na1 N1 C8 -13.61(5) 2_655 .
C1 Na1 N1 C8 156.25(7) 5_655 .
C1 Na1 N1 C8 -47.53(15) . .
F1 Na1 N1 C8 87.72(7) 2_655 .
F1 Na1 N1 C8 -105.15(7) . .
Na1 Na1 N1 C8 166.39(5) 5_655 .
N1 Na1 N1 C10 103.96(8) 2_655 .
C1 Na1 N1 C10 -86.18(7) 5_655 .
C1 Na1 N1 C10 70.04(14) . .
F1 Na1 N1 C10 -154.72(7) 2_655 .
F1 Na1 N1 C10 12.42(7) . .
Na1 Na1 N1 C10 -76.04(8) 5_655 .
N2 Na2 N2 C20 -103.15(7) 2_656 .
C11 Na2 N2 C20 55.53(7) . .
C11 Na2 N2 C20 -162.68(9) 5_656 .
F4 Na2 N2 C20 -12.16(7) 6 .
F4 Na2 N2 C20 155.85(6) 5_656 .
Na2 Na2 N2 C20 76.85(7) 5_656 .
N2 Na2 N2 C18 14.15(5) 2_656 .
C11 Na2 N2 C18 172.83(7) . .
C11 Na2 N2 C18 -45.38(12) 5_656 .
F4 Na2 N2 C18 105.14(7) 6 .
F4 Na2 N2 C18 -86.85(7) 5_656 .
Na2 Na2 N2 C18 -165.85(5) 5_656 .
N2 Na2 N2 C19 136.83(9) 2_656 .
C11 Na2 N2 C19 -64.48(8) . .
C11 Na2 N2 C19 77.31(12) 5_656 .
F4 Na2 N2 C19 -132.17(8) 6 .
F4 Na2 N2 C19 35.84(8) 5_656 .
Na2 Na2 N2 C19 -43.17(9) 5_656 .
N1 Na1 C1 C6 -81.27(7) 2_655 .
N1 Na1 C1 C6 -49.22(16) . .
C1 Na1 C1 C6 106.26(8) 5_655 .
F1 Na1 C1 C6 175.82(6) 2_655 .
F1 Na1 C1 C6 13.32(6) . .
Na1 Na1 C1 C6 106.26(8) 5_655 .
N1 Na1 C1 C2 53.70(9) 2_655 .
N1 Na1 C1 C2 85.76(16) . .
C1 Na1 C1 C2 -118.77(10) 5_655 .
F1 Na1 C1 C2 -49.21(9) 2_655 .
F1 Na1 C1 C2 148.29(9) . .
Na1 Na1 C1 C2 -118.77(10) 5_655 .
N1 Na1 C1 Na1 172.47(3) 2_655 5_655
N1 Na1 C1 Na1 -155.47(10) . 5_655
C1 Na1 C1 Na1 0.0 5_655 5_655
F1 Na1 C1 Na1 69.56(3) 2_655 5_655
F1 Na1 C1 Na1 -92.94(3) . 5_655
C6 C1 C2 C3 0.0 . .
Na1 C1 C2 C3 133.69(6) 5_655 .
Na1 C1 C2 C3 -133.69(6) . .
C1 C2 C3 C4 0.0 . .
C2 C3 C4 C5 0.0 . .
C3 C4 C5 C6 0.0 . .
C4 C5 C6 C1 0.0 . .
C4 C5 C6 C7 180.0 . .
C2 C1 C6 C5 0.0 . .
Na1 C1 C6 C5 -139.16(4) 5_655 .
Na1 C1 C6 C5 139.16(4) . .
C2 C1 C6 C7 180.0 . .
Na1 C1 C6 C7 40.84(4) 5_655 .
Na1 C1 C6 C7 -40.84(4) . .
Na1 F1 C7 F2 -167.63(7) . .
Na1 F1 C7 F1 82.34(10) . 6
Na1 F1 C7 C6 -40.64(11) . .
C5 C6 C7 F2 0.0 . .
C1 C6 C7 F2 180.0 . .
C5 C6 C7 F1 120.96(9) . 6
C1 C6 C7 F1 -59.04(9) . 6
C5 C6 C7 F1 -120.96(9) . .
C1 C6 C7 F1 59.04(9) . .
C9 N1 C8 C8 168.70(11) . 2_655
C10 N1 C8 C8 -70.78(13) . 2_655
Na1 N1 C8 C8 39.82(13) . 2_655
N2 Na2 C11 C16 -33.80(12) 2_656 .
N2 Na2 C11 C16 -89.84(6) . .
C11 Na2 C11 C16 105.97(7) 5_656 .
F4 Na2 C11 C16 11.77(6) 6 .
F4 Na2 C11 C16 175.51(6) 5_656 .
Na2 Na2 C11 C16 105.97(7) 5_656 .
N2 Na2 C11 C12 102.56(12) 2_656 .
N2 Na2 C11 C12 46.52(9) . .
C11 Na2 C11 C12 -117.67(10) 5_656 .
F4 Na2 C11 C12 148.14(9) 6 .
F4 Na2 C11 C12 -48.13(9) 5_656 .
Na2 Na2 C11 C12 -117.67(10) 5_656 .
N2 Na2 C11 Na2 -139.77(7) 2_656 5_656
N2 Na2 C11 Na2 164.19(3) . 5_656
C11 Na2 C11 Na2 0.0 5_656 5_656
F4 Na2 C11 Na2 -94.19(3) 6 5_656
F4 Na2 C11 Na2 69.54(3) 5_656 5_656
C16 C11 C12 C13 0.0 . .
Na2 C11 C12 C13 -135.36(6) . .
Na2 C11 C12 C13 135.36(6) 5_656 .
C11 C12 C13 C14 0.0 . .
C12 C13 C14 C15 0.0 . .
C13 C14 C15 C16 0.0 . .
C14 C15 C16 C11 0.0 . .
C14 C15 C16 C17 180.0 . .
C12 C11 C16 C15 0.0 . .
Na2 C11 C16 C15 140.57(4) . .
Na2 C11 C16 C15 -140.57(4) 5_656 .
C12 C11 C16 C17 180.0 . .
Na2 C11 C16 C17 -39.43(4) . .
Na2 C11 C16 C17 39.43(4) 5_656 .
Na2 F4 C17 F3 169.64(6) 5_656 .
Na2 F4 C17 F4 -79.94(10) 5_656 6
Na2 F4 C17 C16 42.64(11) 5_656 .
C15 C16 C17 F3 0.0 . .
C11 C16 C17 F3 180.0 . .
C15 C16 C17 F4 -120.91(9) . 6
C11 C16 C17 F4 59.09(9) . 6
C15 C16 C17 F4 120.91(9) . .
C11 C16 C17 F4 -59.09(9) . .
C20 N2 C18 C18 71.02(13) . 2_656
C19 N2 C18 C18 -168.40(11) . 2_656
Na2 N2 C18 C18 -41.44(12) . 2_656
