#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:12:15 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178889 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/18/4111854.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_4111854
loop_
_publ_author_name
'Alireza Haghiri Ilkhechi'
'Jose M. Mercero'
'Iñaki Silanes'
'Michael Bolte'
'Matthias Scheibitz'
'Hans-Wolfram Lerner'
'Jesus M. Ugalde'
'Matthias Wagner'
_publ_section_title
;
 A Joint Experimental and Theoretical Study of Cation-π Interactions:
 Multiple-Decker Sandwich Complexes of Ferrocene with Alkali Metal Ions
 (Li+, Na+, K+, Rb+, Cs+)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10656
_journal_page_last               10666
_journal_paper_doi               10.1021/ja051544+
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C36 H58 B2 Fe N4 Na2 O4'
_chemical_formula_weight         734.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.6370(16)
_cell_length_b                   11.5631(7)
_cell_length_c                   16.2548(10)
_cell_measurement_temperature    173(2)
_cell_volume                     3878.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0715
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36382
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_T_max  0.8836
_exptl_absorpt_correction_T_min  0.8325
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0484
_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)+(0.0920P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                2803
_reflns_number_total             3779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0515442Bsi20050324_023459.cif
_cod_data_source_block           wa303
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'orthorrombic' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4111854
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
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
Fe1 Fe 0.5000 0.80399(4) 0.7500 0.03674(17) Uani 1 2 d S
Na1 Na 0.57279(5) 0.43028(9) 0.48018(6) 0.0413(3) Uani 1 1 d .
C1 C 0.60242(14) 0.6029(2) 0.60648(18) 0.0455(6) Uani 1 1 d .
H1A H 0.6417 0.5824 0.5759 0.068 Uiso 1 1 calc R
H1B H 0.5686 0.5454 0.5955 0.068 Uiso 1 1 calc R
H1C H 0.6120 0.6042 0.6655 0.068 Uiso 1 1 calc R
B1 B 0.57748(15) 0.7296(2) 0.5776(2) 0.0397(6) Uani 1 1 d .
C2 C 0.63544(14) 0.8249(3) 0.5852(2) 0.0511(7) Uani 1 1 d .
H2A H 0.6737 0.7973 0.5554 0.077 Uiso 1 1 calc R
H2B H 0.6464 0.8362 0.6433 0.077 Uiso 1 1 calc R
H2C H 0.6210 0.8985 0.5616 0.077 Uiso 1 1 calc R
C11 C 0.51266(12) 0.7697(2) 0.62500(16) 0.0384(6) Uani 1 1 d .
C12 C 0.49086(13) 0.8869(2) 0.63886(18) 0.0440(6) Uani 1 1 d .
H12 H 0.5134 0.9543 0.6215 0.053 Uiso 1 1 calc R
C13 C 0.43082(14) 0.8869(3) 0.68222(18) 0.0478(6) Uani 1 1 d .
H13 H 0.4070 0.9532 0.6989 0.057 Uiso 1 1 calc R
C14 C 0.41298(13) 0.7698(3) 0.69605(18) 0.0456(6) Uani 1 1 d .
H14 H 0.3749 0.7435 0.7231 0.055 Uiso 1 1 calc R
C15 C 0.46266(13) 0.6993(2) 0.66190(17) 0.0409(6) Uani 1 1 d .
H15 H 0.4629 0.6172 0.6632 0.049 Uiso 1 1 calc R
N11 N 0.55889(11) 0.72387(18) 0.48126(14) 0.0392(5) Uani 1 1 d .
N12 N 0.52994(11) 0.62997(18) 0.44614(13) 0.0402(5) Uani 1 1 d .
C16 C 0.51893(14) 0.6590(3) 0.36712(18) 0.0463(6) Uani 1 1 d .
H16 H 0.4989 0.6097 0.3278 0.056 Uiso 1 1 calc R
C17 C 0.54054(16) 0.7699(3) 0.35070(19) 0.0537(7) Uani 1 1 d .
H17 H 0.5388 0.8107 0.3000 0.064 Uiso 1 1 calc R
C18 C 0.56527(15) 0.8078(3) 0.4252(2) 0.0518(7) Uani 1 1 d .
H18 H 0.5838 0.8817 0.4349 0.062 Uiso 1 1 calc R
O31 O 0.66907(10) 0.47340(19) 0.40953(15) 0.0572(6) Uani 1 1 d .
C32 C 0.6830(2) 0.5704(4) 0.3610(4) 0.107(2) Uani 1 1 d .
H32A H 0.6857 0.6404 0.3958 0.129 Uiso 1 1 calc R
H32B H 0.6485 0.5821 0.3196 0.129 Uiso 1 1 calc R
C33 C 0.7457(2) 0.5493(5) 0.3199(4) 0.112(2) Uani 1 1 d .
H33A H 0.7388 0.5239 0.2624 0.135 Uiso 1 1 calc R
H33B H 0.7724 0.6204 0.3196 0.135 Uiso 1 1 calc R
C34 C 0.77717(19) 0.4583(4) 0.3678(3) 0.0745(10) Uani 1 1 d .
H34A H 0.8072 0.4917 0.4089 0.089 Uiso 1 1 calc R
H34B H 0.8016 0.4051 0.3315 0.089 Uiso 1 1 calc R
C35 C 0.72318(18) 0.3981(4) 0.4082(3) 0.0814(12) Uani 1 1 d .
H35A H 0.7123 0.3266 0.3776 0.098 Uiso 1 1 calc R
H35B H 0.7355 0.3765 0.4650 0.098 Uiso 1 1 calc R
O41 O 0.63221(11) 0.29664(16) 0.55668(14) 0.0529(5) Uani 1 1 d .
C42 C 0.6668(2) 0.3196(3) 0.6313(2) 0.0749(11) Uani 1 1 d .
H42A H 0.6372 0.3526 0.6731 0.090 Uiso 1 1 calc R
H42B H 0.7021 0.3758 0.6210 0.090 Uiso 1 1 calc R
C43 C 0.6939(2) 0.2091(4) 0.6608(3) 0.0854(13) Uani 1 1 d .
H43A H 0.6668 0.1752 0.7049 0.102 Uiso 1 1 calc R
H43B H 0.7387 0.2189 0.6812 0.102 Uiso 1 1 calc R
C44 C 0.6921(3) 0.1346(4) 0.5826(5) 0.134(3) Uani 1 1 d .
H44A H 0.7303 0.1493 0.5472 0.161 Uiso 1 1 calc R
H44B H 0.6899 0.0512 0.5960 0.161 Uiso 1 1 calc R
C45 C 0.6306(2) 0.1759(3) 0.5425(3) 0.0811(13) Uani 1 1 d .
H45A H 0.6305 0.1583 0.4829 0.097 Uiso 1 1 calc R
H45B H 0.5921 0.1401 0.5684 0.097 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
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
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
C15 Fe1 C15 106.68(15) 4_656 .
C15 Fe1 C14 121.55(12) 4_656 .
C15 Fe1 C14 40.98(11) . .
C15 Fe1 C14 40.98(11) 4_656 4_656
C15 Fe1 C14 121.55(12) . 4_656
C14 Fe1 C14 157.63(17) . 4_656
C15 Fe1 C13 157.99(12) 4_656 .
C15 Fe1 C13 68.50(11) . .
C14 Fe1 C13 40.77(12) . .
C14 Fe1 C13 159.96(12) 4_656 .
C15 Fe1 C13 68.50(11) 4_656 4_656
C15 Fe1 C13 157.98(12) . 4_656
C14 Fe1 C13 159.96(12) . 4_656
C14 Fe1 C13 40.77(12) 4_656 4_656
C13 Fe1 C13 124.00(17) . 4_656
C15 Fe1 C12 159.22(11) 4_656 .
C15 Fe1 C12 67.82(11) . .
C14 Fe1 C12 68.35(11) . .
C14 Fe1 C12 123.37(12) 4_656 .
C13 Fe1 C12 40.73(12) . .
C13 Fe1 C12 108.64(11) 4_656 .
C15 Fe1 C12 67.82(11) 4_656 4_656
C15 Fe1 C12 159.22(11) . 4_656
C14 Fe1 C12 123.37(11) . 4_656
C14 Fe1 C12 68.35(11) 4_656 4_656
C13 Fe1 C12 108.64(11) . 4_656
C13 Fe1 C12 40.73(12) 4_656 4_656
C12 Fe1 C12 124.36(15) . 4_656
C15 Fe1 C11 41.08(10) 4_656 4_656
C15 Fe1 C11 121.78(10) . 4_656
C14 Fe1 C11 105.77(11) . 4_656
C14 Fe1 C11 69.78(11) 4_656 4_656
C13 Fe1 C11 121.81(11) . 4_656
C13 Fe1 C11 69.60(11) 4_656 4_656
C12 Fe1 C11 159.03(11) . 4_656
C12 Fe1 C11 40.86(10) 4_656 4_656
C15 Fe1 C11 121.78(10) 4_656 .
C15 Fe1 C11 41.08(10) . .
C14 Fe1 C11 69.78(11) . .
C14 Fe1 C11 105.77(11) 4_656 .
C13 Fe1 C11 69.60(11) . .
C13 Fe1 C11 121.81(11) 4_656 .
C12 Fe1 C11 40.86(10) . .
C12 Fe1 C11 159.03(11) 4_656 .
C11 Fe1 C11 158.07(14) 4_656 .
O41 Na1 O31 87.51(8) . .
O41 Na1 N12 90.33(8) . 5_666
O31 Na1 N12 176.25(9) . 5_666
O41 Na1 N12 154.67(9) . .
O31 Na1 N12 89.71(8) . .
N12 Na1 N12 93.54(7) 5_666 .
O41 Na1 C15 102.64(8) . 5_666
O31 Na1 C15 86.13(9) . 5_666
N12 Na1 C15 91.36(8) 5_666 5_666
N12 Na1 C15 102.28(8) . 5_666
O41 Na1 Na1 131.62(8) . 5_666
O31 Na1 Na1 136.44(7) . 5_666
N12 Na1 Na1 46.79(6) 5_666 5_666
N12 Na1 Na1 46.76(5) . 5_666
C15 Na1 Na1 99.94(7) 5_666 5_666
B1 C1 H1A 109.5 . .
B1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
B1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C11 B1 N11 106.2(2) . .
C11 B1 C1 112.6(2) . .
N11 B1 C1 108.6(2) . .
C11 B1 C2 112.2(2) . .
N11 B1 C2 106.0(2) . .
C1 B1 C2 110.8(2) . .
B1 C2 H2A 109.5 . .
B1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
B1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C15 C11 C12 104.0(2) . .
C15 C11 B1 129.0(2) . .
C12 C11 B1 127.0(2) . .
C15 C11 Fe1 67.26(15) . .
C12 C11 Fe1 68.35(16) . .
B1 C11 Fe1 128.63(18) . .
C13 C12 C11 110.3(2) . .
C13 C12 Fe1 69.21(16) . .
C11 C12 Fe1 70.79(15) . .
C13 C12 H12 124.8 . .
C11 C12 H12 124.8 . .
Fe1 C12 H12 126.8 . .
C14 C13 C12 107.7(2) . .
C14 C13 Fe1 69.42(15) . .
C12 C13 Fe1 70.07(15) . .
C14 C13 H13 126.2 . .
C12 C13 H13 126.2 . .
Fe1 C13 H13 125.9 . .
C13 C14 C15 107.3(2) . .
C13 C14 Fe1 69.81(16) . .
C15 C14 Fe1 69.14(15) . .
C13 C14 H14 126.3 . .
C15 C14 H14 126.3 . .
Fe1 C14 H14 126.3 . .
C14 C15 C11 110.7(2) . .
C14 C15 Fe1 69.89(15) . .
C11 C15 Fe1 71.66(14) . .
C14 C15 Na1 115.64(17) . 5_666
C11 C15 Na1 98.23(17) . 5_666
Fe1 C15 Na1 169.88(13) . 5_666
C14 C15 H15 124.6 . .
C11 C15 H15 124.6 . .
Fe1 C15 H15 125.4 . .
Na1 C15 H15 59.6 5_666 .
C18 N11 N12 109.6(2) . .
C18 N11 B1 127.4(2) . .
N12 N11 B1 122.88(19) . .
C16 N12 N11 105.9(2) . .
C16 N12 Na1 112.23(18) . 5_666
N11 N12 Na1 112.81(16) . 5_666
C16 N12 Na1 119.61(18) . .
N11 N12 Na1 118.75(15) . .
Na1 N12 Na1 86.46(7) 5_666 .
N12 C16 C17 111.1(3) . .
N12 C16 H16 124.4 . .
C17 C16 H16 124.4 . .
C16 C17 C18 104.1(3) . .
C16 C17 H17 128.0 . .
C18 C17 H17 128.0 . .
N11 C18 C17 109.3(3) . .
N11 C18 H18 125.4 . .
C17 C18 H18 125.4 . .
C32 O31 C35 108.7(3) . .
C32 O31 Na1 128.3(2) . .
C35 O31 Na1 123.0(2) . .
O31 C32 C33 107.7(3) . .
O31 C32 H32A 110.2 . .
C33 C32 H32A 110.2 . .
O31 C32 H32B 110.2 . .
C33 C32 H32B 110.2 . .
H32A C32 H32B 108.5 . .
C34 C33 C32 105.5(3) . .
C34 C33 H33A 110.6 . .
C32 C33 H33A 110.6 . .
C34 C33 H33B 110.6 . .
C32 C33 H33B 110.6 . .
H33A C33 H33B 108.8 . .
C33 C34 C35 104.0(3) . .
C33 C34 H34A 111.0 . .
C35 C34 H34A 111.0 . .
C33 C34 H34B 111.0 . .
C35 C34 H34B 111.0 . .
H34A C34 H34B 109.0 . .
O31 C35 C34 108.3(3) . .
O31 C35 H35A 110.0 . .
C34 C35 H35A 110.0 . .
O31 C35 H35B 110.0 . .
C34 C35 H35B 110.0 . .
H35A C35 H35B 108.4 . .
C45 O41 C42 109.4(3) . .
C45 O41 Na1 123.7(2) . .
C42 O41 Na1 126.22(19) . .
O41 C42 C43 107.7(3) . .
O41 C42 H42A 110.2 . .
C43 C42 H42A 110.2 . .
O41 C42 H42B 110.2 . .
C43 C42 H42B 110.2 . .
H42A C42 H42B 108.5 . .
C42 C43 C44 102.0(3) . .
C42 C43 H43A 111.4 . .
C44 C43 H43A 111.4 . .
C42 C43 H43B 111.4 . .
C44 C43 H43B 111.4 . .
H43A C43 H43B 109.2 . .
C45 C44 C43 101.6(4) . .
C45 C44 H44A 111.5 . .
C43 C44 H44A 111.5 . .
C45 C44 H44B 111.5 . .
C43 C44 H44B 111.5 . .
H44A C44 H44B 109.3 . .
O41 C45 C44 102.9(3) . .
O41 C45 H45A 111.2 . .
C44 C45 H45A 111.2 . .
O41 C45 H45B 111.2 . .
C44 C45 H45B 111.2 . .
H45A C45 H45B 109.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C15 2.027(3) 4_656
Fe1 C15 2.027(3) .
Fe1 C14 2.037(3) .
Fe1 C14 2.037(3) 4_656
Fe1 C13 2.042(3) .
Fe1 C13 2.042(3) 4_656
Fe1 C12 2.054(3) .
Fe1 C12 2.054(3) 4_656
Fe1 C11 2.087(3) 4_656
Fe1 C11 2.087(3) .
Na1 O41 2.332(2) .
Na1 O31 2.348(2) .
Na1 N12 2.532(2) 5_666
Na1 N12 2.534(2) .
Na1 C15 2.848(3) 5_666
Na1 Na1 3.470(2) 5_666
C1 B1 1.623(4) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
B1 C11 1.612(4) .
B1 N11 1.613(4) .
B1 C2 1.631(4) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C11 C15 1.444(4) .
C11 C12 1.446(4) .
C12 C13 1.425(4) .
C12 H12 0.9500 .
C13 C14 1.421(4) .
C13 H13 0.9500 .
C14 C15 1.423(4) .
C14 H14 0.9500 .
C15 Na1 2.848(3) 5_666
C15 H15 0.9500 .
N11 C18 1.338(4) .
N11 N12 1.365(3) .
N12 C16 1.347(4) .
N12 Na1 2.533(2) 5_666
C16 C17 1.384(4) .
C16 H16 0.9500 .
C17 C18 1.385(5) .
C17 H17 0.9500 .
C18 H18 0.9500 .
O31 C32 1.401(4) .
O31 C35 1.416(4) .
C32 C33 1.475(6) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.461(6) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.469(5) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
O41 C45 1.416(4) .
O41 C42 1.432(4) .
C42 C43 1.475(5) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.535(9) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.504(6) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
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
N11 B1 C11 C15 92.6(3) . .
C1 B1 C11 C15 -26.1(4) . .
C2 B1 C11 C15 -151.9(3) . .
N11 B1 C11 C12 -86.1(3) . .
C1 B1 C11 C12 155.2(3) . .
C2 B1 C11 C12 29.3(4) . .
N11 B1 C11 Fe1 -176.75(16) . .
C1 B1 C11 Fe1 64.5(3) . .
C2 B1 C11 Fe1 -61.3(3) . .
C15 Fe1 C11 C15 78.6(2) 4_656 .
C14 Fe1 C11 C15 -36.69(15) . .
C14 Fe1 C11 C15 120.23(16) 4_656 .
C13 Fe1 C11 C15 -80.30(17) . .
C13 Fe1 C11 C15 161.57(16) 4_656 .
C12 Fe1 C11 C15 -116.6(2) . .
C12 Fe1 C11 C15 -169.3(3) 4_656 .
C11 Fe1 C11 C15 45.31(14) 4_656 .
C15 Fe1 C11 C12 -164.76(15) 4_656 .
C15 Fe1 C11 C12 116.6(2) . .
C14 Fe1 C11 C12 79.91(17) . .
C14 Fe1 C11 C12 -123.17(16) 4_656 .
C13 Fe1 C11 C12 36.30(16) . .
C13 Fe1 C11 C12 -81.83(18) 4_656 .
C12 Fe1 C11 C12 -52.7(4) 4_656 .
C11 Fe1 C11 C12 161.90(15) 4_656 .
C15 Fe1 C11 B1 -44.0(3) 4_656 .
C15 Fe1 C11 B1 -122.6(3) . .
C14 Fe1 C11 B1 -159.3(2) . .
C14 Fe1 C11 B1 -2.4(2) 4_656 .
C13 Fe1 C11 B1 157.1(2) . .
C13 Fe1 C11 B1 39.0(3) 4_656 .
C12 Fe1 C11 B1 120.8(3) . .
C12 Fe1 C11 B1 68.1(4) 4_656 .
C11 Fe1 C11 B1 -77.3(2) 4_656 .
C15 C11 C12 C13 0.2(3) . .
B1 C11 C12 C13 179.2(2) . .
Fe1 C11 C12 C13 -57.98(19) . .
C15 C11 C12 Fe1 58.18(17) . .
B1 C11 C12 Fe1 -122.8(3) . .
C15 Fe1 C12 C13 160.8(3) 4_656 .
C15 Fe1 C12 C13 82.36(18) . .
C14 Fe1 C12 C13 38.03(17) . .
C14 Fe1 C12 C13 -163.56(17) 4_656 .
C13 Fe1 C12 C13 -120.9(2) 4_656 .
C12 Fe1 C12 C13 -78.43(16) 4_656 .
C11 Fe1 C12 C13 -39.3(4) 4_656 .
C11 Fe1 C12 C13 121.7(2) . .
C15 Fe1 C12 C11 39.0(4) 4_656 .
C15 Fe1 C12 C11 -39.39(15) . .
C14 Fe1 C12 C11 -83.71(16) . .
C14 Fe1 C12 C11 74.70(18) 4_656 .
C13 Fe1 C12 C11 -121.7(2) . .
C13 Fe1 C12 C11 117.40(16) 4_656 .
C12 Fe1 C12 C11 159.83(17) 4_656 .
C11 Fe1 C12 C11 -161.1(2) 4_656 .
C11 C12 C13 C14 -0.6(3) . .
Fe1 C12 C13 C14 -59.48(19) . .
C11 C12 C13 Fe1 58.92(19) . .
C15 Fe1 C13 C14 -43.1(4) 4_656 .
C15 Fe1 C13 C14 38.21(17) . .
C14 Fe1 C13 C14 162.4(2) 4_656 .
C13 Fe1 C13 C14 -162.36(19) 4_656 .
C12 Fe1 C13 C14 118.7(2) . .
C12 Fe1 C13 C14 -119.86(17) 4_656 .
C11 Fe1 C13 C14 -76.74(19) 4_656 .
C11 Fe1 C13 C14 82.33(18) . .
C15 Fe1 C13 C12 -161.8(3) 4_656 .
C15 Fe1 C13 C12 -80.53(17) . .
C14 Fe1 C13 C12 -118.7(2) . .
C14 Fe1 C13 C12 43.6(4) 4_656 .
C13 Fe1 C13 C12 78.89(16) 4_656 .
C12 Fe1 C13 C12 121.40(19) 4_656 .
C11 Fe1 C13 C12 164.52(15) 4_656 .
C11 Fe1 C13 C12 -36.41(16) . .
C12 C13 C14 C15 0.7(3) . .
Fe1 C13 C14 C15 -59.20(18) . .
C12 C13 C14 Fe1 59.89(19) . .
C15 Fe1 C14 C13 162.51(16) 4_656 .
C15 Fe1 C14 C13 -118.6(2) . .
C14 Fe1 C14 C13 -164.17(17) 4_656 .
C13 Fe1 C14 C13 47.1(5) 4_656 .
C12 Fe1 C14 C13 -37.99(17) . .
C12 Fe1 C14 C13 79.8(2) 4_656 .
C11 Fe1 C14 C13 120.74(17) 4_656 .
C11 Fe1 C14 C13 -81.86(18) . .
C15 Fe1 C14 C15 -78.8(2) 4_656 .
C14 Fe1 C14 C15 -45.54(14) 4_656 .
C13 Fe1 C14 C15 118.6(2) . .
C13 Fe1 C14 C15 165.8(3) 4_656 .
C12 Fe1 C14 C15 80.65(17) . .
C12 Fe1 C14 C15 -161.60(15) 4_656 .
C11 Fe1 C14 C15 -120.63(16) 4_656 .
C11 Fe1 C14 C15 36.78(15) . .
C13 C14 C15 C11 -0.6(3) . .
Fe1 C14 C15 C11 -60.20(19) . .
C13 C14 C15 Fe1 59.63(19) . .
C13 C14 C15 Na1 -111.2(2) . 5_666
Fe1 C14 C15 Na1 -170.79(15) . 5_666
C12 C11 C15 C14 0.2(3) . .
B1 C11 C15 C14 -178.7(2) . .
Fe1 C11 C15 C14 59.14(19) . .
C12 C11 C15 Fe1 -58.91(17) . .
B1 C11 C15 Fe1 122.1(3) . .
C12 C11 C15 Na1 121.72(18) . 5_666
B1 C11 C15 Na1 -57.3(3) . 5_666
Fe1 C11 C15 Na1 -179.37(12) . 5_666
C15 Fe1 C15 C14 119.22(18) 4_656 .
C14 Fe1 C15 C14 161.41(15) 4_656 .
C13 Fe1 C15 C14 -38.03(17) . .
C13 Fe1 C15 C14 -167.0(3) 4_656 .
C12 Fe1 C15 C14 -82.06(17) . .
C12 Fe1 C15 C14 48.0(4) 4_656 .
C11 Fe1 C15 C14 76.96(18) 4_656 .
C11 Fe1 C15 C14 -121.2(2) . .
C15 Fe1 C15 C11 -119.54(16) 4_656 .
C14 Fe1 C15 C11 121.2(2) . .
C14 Fe1 C15 C11 -77.35(18) 4_656 .
C13 Fe1 C15 C11 83.21(17) . .
C13 Fe1 C15 C11 -45.8(4) 4_656 .
C12 Fe1 C15 C11 39.18(15) . .
C12 Fe1 C15 C11 169.2(3) 4_656 .
C11 Fe1 C15 C11 -161.80(13) 4_656 .
C15 Fe1 C15 Na1 -116.0(8) 4_656 5_666
C14 Fe1 C15 Na1 124.8(8) . 5_666
C14 Fe1 C15 Na1 -73.8(8) 4_656 5_666
C13 Fe1 C15 Na1 86.8(8) . 5_666
C13 Fe1 C15 Na1 -42.2(9) 4_656 5_666
C12 Fe1 C15 Na1 42.8(7) . 5_666
C12 Fe1 C15 Na1 172.8(6) 4_656 5_666
C11 Fe1 C15 Na1 -158.2(7) 4_656 5_666
C11 Fe1 C15 Na1 3.6(7) . 5_666
C11 B1 N11 C18 92.2(3) . .
C1 B1 N11 C18 -146.4(3) . .
C2 B1 N11 C18 -27.3(4) . .
C11 B1 N11 N12 -83.9(3) . .
C1 B1 N11 N12 37.4(3) . .
C2 B1 N11 N12 156.6(2) . .
C18 N11 N12 C16 0.1(3) . .
B1 N11 N12 C16 176.8(2) . .
C18 N11 N12 Na1 -123.1(2) . 5_666
B1 N11 N12 Na1 53.6(3) . 5_666
C18 N11 N12 Na1 138.0(2) . .
B1 N11 N12 Na1 -45.2(3) . .
O41 Na1 N12 C16 148.1(2) . .
O31 Na1 N12 C16 64.5(2) . .
N12 Na1 N12 C16 -113.6(2) 5_666 .
C15 Na1 N12 C16 -21.5(2) 5_666 .
Na1 Na1 N12 C16 -113.6(2) 5_666 .
O41 Na1 N12 N11 15.8(3) . .
O31 Na1 N12 N11 -67.71(18) . .
N12 Na1 N12 N11 114.14(19) 5_666 .
C15 Na1 N12 N11 -153.69(17) 5_666 .
Na1 Na1 N12 N11 114.14(19) 5_666 .
O41 Na1 N12 Na1 -98.3(2) . 5_666
O31 Na1 N12 Na1 178.15(9) . 5_666
N12 Na1 N12 Na1 0.0 5_666 5_666
C15 Na1 N12 Na1 92.17(8) 5_666 5_666
N11 N12 C16 C17 0.2(3) . .
Na1 N12 C16 C17 123.7(2) 5_666 .
Na1 N12 C16 C17 -137.3(2) . .
N12 C16 C17 C18 -0.4(4) . .
N12 N11 C18 C17 -0.3(3) . .
B1 N11 C18 C17 -176.9(3) . .
C16 C17 C18 N11 0.4(4) . .
O41 Na1 O31 C32 -162.8(4) . .
N12 Na1 O31 C32 142.4(13) 5_666 .
N12 Na1 O31 C32 -8.0(4) . .
C15 Na1 O31 C32 94.3(4) 5_666 .
Na1 Na1 O31 C32 -6.0(5) 5_666 .
O41 Na1 O31 C35 19.5(3) . .
N12 Na1 O31 C35 -35.3(15) 5_666 .
N12 Na1 O31 C35 174.3(3) . .
C15 Na1 O31 C35 -83.4(3) 5_666 .
Na1 Na1 O31 C35 176.3(3) 5_666 .
C35 O31 C32 C33 6.5(6) . .
Na1 O31 C32 C33 -171.5(4) . .
O31 C32 C33 C34 -19.5(7) . .
C32 C33 C34 C35 24.1(6) . .
C32 O31 C35 C34 9.1(6) . .
Na1 O31 C35 C34 -172.8(3) . .
C33 C34 C35 O31 -20.8(5) . .
O31 Na1 O41 C45 -102.1(3) . .
N12 Na1 O41 C45 74.9(3) 5_666 .
N12 Na1 O41 C45 173.9(3) . .
C15 Na1 O41 C45 -16.6(3) 5_666 .
Na1 Na1 O41 C45 99.3(3) 5_666 .
O31 Na1 O41 C42 88.5(3) . .
N12 Na1 O41 C42 -94.6(3) 5_666 .
N12 Na1 O41 C42 4.4(4) . .
C15 Na1 O41 C42 174.0(3) 5_666 .
Na1 Na1 O41 C42 -70.2(3) 5_666 .
C45 O41 C42 C43 6.0(5) . .
Na1 O41 C42 C43 176.7(3) . .
O41 C42 C43 C44 19.3(5) . .
C42 C43 C44 C45 -35.8(5) . .
C42 O41 C45 C44 -29.2(6) . .
Na1 O41 C45 C44 159.8(4) . .
C43 C44 C45 O41 39.9(5) . .
