#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:23:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180076 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/22/7052213.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_7052213
loop_
_publ_author_name
'Fuentealba, Mauricio'
'Hamon, Jean-René'
'Carrillo, David'
'Manzur, Carolina'
_publ_section_title
;
 Trinuclear π-conjugated chromophores formed by a neutral ferrocenyl
 group and a cationic mixed ruthenium sandwich linked through an
 unsymmetrical Schiff-base complex spacer
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1815
_journal_paper_doi               10.1039/b707934f
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         'C23 H22 Fe N2 Ni O2'
_chemical_formula_sum            'C23 H22 Fe N2 Ni O2'
_chemical_formula_weight         472.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.6370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0723(10)
_cell_length_b                   9.9509(9)
_cell_length_c                   18.5611(17)
_cell_measurement_reflns_used    998
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      1.93
_cell_volume                     1959.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.927
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16092
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.11
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.723
_exptl_absorpt_correction_T_max  0.685
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Sheldrick, Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0438
_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)+(0.0730P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                3470
_reflns_number_total             4434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707934f.txt
_cod_data_source_block           aimfl11ab1
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7052213
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.14069(3) 0.36882(3) 0.14483(2) 0.04283(14) Uani 1 1 d . . .
Ni1 Ni 0.52727(3) 0.13937(3) 0.058009(17) 0.03727(12) Uani 1 1 d . . .
N1 N 0.50070(19) 0.2612(2) -0.02042(11) 0.0432(5) Uani 1 1 d . . .
N2 N 0.67513(19) 0.0945(2) 0.03689(11) 0.0411(5) Uani 1 1 d . . .
O1 O 0.37636(15) 0.17459(17) 0.07812(9) 0.0443(4) Uani 1 1 d . . .
O2 O 0.55582(14) 0.02445(17) 0.13942(9) 0.0423(4) Uani 1 1 d . . .
C1 C 0.2984(3) 0.4811(3) 0.18370(17) 0.0592(7) Uani 1 1 d . . .
H1 H 0.3729 0.4782 0.1652 0.071 Uiso 1 1 calc R . .
C2 C 0.1929(3) 0.5651(3) 0.1563(2) 0.0696(9) Uani 1 1 d . . .
H2 H 0.1807 0.6315 0.1159 0.083 Uiso 1 1 calc R . .
C3 C 0.1088(3) 0.5364(4) 0.1986(2) 0.0815(11) Uani 1 1 d . . .
H3 H 0.0267 0.5791 0.1921 0.098 Uiso 1 1 calc R . .
C4 C 0.1613(3) 0.4357(5) 0.25063(19) 0.0805(11) Uani 1 1 d . . .
H4 H 0.1235 0.3962 0.2875 0.097 Uiso 1 1 calc R . .
C5 C 0.2787(3) 0.4030(4) 0.24104(18) 0.0683(9) Uani 1 1 d . . .
H5 H 0.3371 0.3353 0.2699 0.082 Uiso 1 1 calc R . .
C6 C 0.1713(2) 0.2496(3) 0.06298(14) 0.0452(6) Uani 1 1 d . . .
C7 C 0.0597(3) 0.3289(3) 0.03411(16) 0.0546(7) Uani 1 1 d . . .
H7 H 0.0450 0.3939 -0.0072 0.065 Uiso 1 1 calc R . .
C8 C -0.0246(3) 0.2985(3) 0.07657(17) 0.0612(8) Uani 1 1 d . . .
H8 H -0.1078 0.3391 0.0697 0.073 Uiso 1 1 calc R . .
C9 C 0.0315(3) 0.2008(3) 0.13052(19) 0.0603(7) Uani 1 1 d . . .
H9 H -0.0055 0.1613 0.1677 0.072 Uiso 1 1 calc R . .
C10 C 0.1513(3) 0.1701(3) 0.12160(17) 0.0531(7) Uani 1 1 d . . .
H10 H 0.2118 0.1061 0.1523 0.064 Uiso 1 1 calc R . .
C11 C 0.2877(2) 0.2519(2) 0.03979(13) 0.0419(5) Uani 1 1 d . . .
C12 C 0.2965(3) 0.3321(3) -0.01853(15) 0.0485(6) Uani 1 1 d . . .
H12 H 0.2279 0.3866 -0.0412 0.058 Uiso 1 1 calc R . .
C13 C 0.4018(3) 0.3379(2) -0.04656(14) 0.0467(6) Uani 1 1 d . . .
C14 C 0.3957(3) 0.4393(3) -0.10784(18) 0.0665(8) Uani 1 1 d . . .
H14A H 0.4636 0.5024 -0.0912 0.100 Uiso 1 1 calc R . .
H14B H 0.3167 0.4862 -0.1192 0.100 Uiso 1 1 calc R . .
H14C H 0.4028 0.3939 -0.1521 0.100 Uiso 1 1 calc R . .
C15 C 0.6092(3) 0.2760(3) -0.05008(16) 0.0544(7) Uani 1 1 d . . .
H15A H 0.6616 0.3504 -0.0255 0.065 Uiso 1 1 calc R . .
H15B H 0.5809 0.2939 -0.1037 0.065 Uiso 1 1 calc R . .
C16 C 0.6832(3) 0.1469(2) -0.03517(15) 0.0486(6) Uani 1 1 d . . .
H16A H 0.6482 0.0825 -0.0749 0.058 Uiso 1 1 calc R . .
H16B H 0.7705 0.1634 -0.0331 0.058 Uiso 1 1 calc R . .
C17 C 0.7628(2) 0.0156(2) 0.07460(14) 0.0432(6) Uani 1 1 d . . .
H17 H 0.8318 0.0021 0.0564 0.052 Uiso 1 1 calc R . .
C18 C 0.7623(2) -0.0527(2) 0.14183(14) 0.0419(5) Uani 1 1 d . . .
C19 C 0.8674(3) -0.1313(3) 0.17949(17) 0.0522(7) Uani 1 1 d . . .
H19 H 0.9372 -0.1332 0.1611 0.063 Uiso 1 1 calc R . .
C20 C 0.8701(3) -0.2042(3) 0.24156(16) 0.0580(7) Uani 1 1 d . . .
H20 H 0.9402 -0.2557 0.2654 0.070 Uiso 1 1 calc R . .
C21 C 0.7646(3) -0.2000(3) 0.26887(14) 0.0528(7) Uani 1 1 d . . .
H21 H 0.7647 -0.2501 0.3112 0.063 Uiso 1 1 calc R . .
C22 C 0.6624(3) -0.1242(2) 0.23484(15) 0.0481(6) Uani 1 1 d . . .
H22 H 0.5942 -0.1230 0.2546 0.058 Uiso 1 1 calc R . .
C23 C 0.6571(2) -0.0469(2) 0.17002(13) 0.0398(5) Uani 1 1 d . . .
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'
Ni Ni 0.3393 1.1124 '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'
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
C5 Fe1 C4 40.52(13) . . ?
C5 Fe1 C1 40.05(13) . . ?
C4 Fe1 C1 68.07(13) . . ?
C5 Fe1 C3 67.67(16) . . ?
C4 Fe1 C3 40.40(16) . . ?
C1 Fe1 C3 67.92(12) . . ?
C5 Fe1 C8 158.32(14) . . ?
C4 Fe1 C8 123.39(13) . . ?
C1 Fe1 C8 160.90(14) . . ?
C3 Fe1 C8 109.79(13) . . ?
C5 Fe1 C2 67.94(15) . . ?
C4 Fe1 C2 68.41(16) . . ?
C1 Fe1 C2 40.63(12) . . ?
C3 Fe1 C2 40.60(14) . . ?
C8 Fe1 C2 125.19(13) . . ?
C5 Fe1 C6 120.92(12) . . ?
C4 Fe1 C6 157.12(15) . . ?
C1 Fe1 C6 106.11(11) . . ?
C3 Fe1 C6 159.94(16) . . ?
C8 Fe1 C6 69.21(11) . . ?
C2 Fe1 C6 122.50(13) . . ?
C5 Fe1 C7 158.49(13) . . ?
C4 Fe1 C7 160.08(14) . . ?
C1 Fe1 C7 123.66(13) . . ?
C3 Fe1 C7 124.78(15) . . ?
C8 Fe1 C7 40.81(12) . . ?
C2 Fe1 C7 108.93(14) . . ?
C6 Fe1 C7 41.34(10) . . ?
C5 Fe1 C10 106.02(14) . . ?
C4 Fe1 C10 121.86(16) . . ?
C1 Fe1 C10 121.04(12) . . ?
C3 Fe1 C10 158.98(15) . . ?
C8 Fe1 C10 68.21(12) . . ?
C2 Fe1 C10 157.69(13) . . ?
C6 Fe1 C10 40.67(11) . . ?
C7 Fe1 C10 68.36(12) . . ?
C5 Fe1 C9 121.64(14) . . ?
C4 Fe1 C9 107.12(14) . . ?
C1 Fe1 C9 156.84(13) . . ?
C3 Fe1 C9 124.05(14) . . ?
C8 Fe1 C9 40.47(12) . . ?
C2 Fe1 C9 160.77(13) . . ?
C6 Fe1 C9 69.05(12) . . ?
C7 Fe1 C9 68.52(13) . . ?
C10 Fe1 C9 40.73(11) . . ?
N2 Ni1 O1 176.85(8) . . ?
N2 Ni1 O2 94.00(8) . . ?
O1 Ni1 O2 84.55(7) . . ?
N2 Ni1 N1 86.69(9) . . ?
O1 Ni1 N1 94.89(8) . . ?
O2 Ni1 N1 177.30(8) . . ?
C13 N1 C15 119.4(2) . . ?
C13 N1 Ni1 126.94(18) . . ?
C15 N1 Ni1 113.47(16) . . ?
C17 N2 C16 118.7(2) . . ?
C17 N2 Ni1 127.47(18) . . ?
C16 N2 Ni1 113.51(17) . . ?
C11 O1 Ni1 126.30(17) . . ?
C23 O2 Ni1 127.87(16) . . ?
C5 C1 C2 108.3(3) . . ?
C5 C1 Fe1 69.79(16) . . ?
C2 C1 Fe1 69.94(16) . . ?
C3 C2 C1 107.0(3) . . ?
C3 C2 Fe1 69.51(18) . . ?
C1 C2 Fe1 69.43(16) . . ?
C4 C3 C2 108.7(3) . . ?
C4 C3 Fe1 69.71(19) . . ?
C2 C3 Fe1 69.89(17) . . ?
C3 C4 C5 107.2(3) . . ?
C3 C4 Fe1 69.89(19) . . ?
C5 C4 Fe1 69.58(18) . . ?
C1 C5 C4 108.9(3) . . ?
C1 C5 Fe1 70.16(17) . . ?
C4 C5 Fe1 69.90(18) . . ?
C10 C6 C7 106.7(2) . . ?
C10 C6 C11 125.3(2) . . ?
C7 C6 C11 128.0(2) . . ?
C10 C6 Fe1 69.79(15) . . ?
C7 C6 Fe1 69.37(15) . . ?
C11 C6 Fe1 123.86(17) . . ?
C8 C7 C6 108.0(3) . . ?
C8 C7 Fe1 69.48(17) . . ?
C6 C7 Fe1 69.29(15) . . ?
C9 C8 C7 108.5(3) . . ?
C9 C8 Fe1 69.99(15) . . ?
C7 C8 Fe1 69.71(15) . . ?
C8 C9 C10 107.7(3) . . ?
C8 C9 Fe1 69.54(16) . . ?
C10 C9 Fe1 69.60(16) . . ?
C6 C10 C9 109.1(3) . . ?
C6 C10 Fe1 69.54(15) . . ?
C9 C10 Fe1 69.67(16) . . ?
O1 C11 C12 124.6(2) . . ?
O1 C11 C6 114.9(2) . . ?
C12 C11 C6 120.5(2) . . ?
C11 C12 C13 124.7(2) . . ?
N1 C13 C12 122.2(2) . . ?
N1 C13 C14 121.5(3) . . ?
C12 C13 C14 116.3(2) . . ?
N1 C15 C16 107.8(2) . . ?
N2 C16 C15 107.4(2) . . ?
N2 C17 C18 125.2(2) . . ?
C23 C18 C19 119.4(2) . . ?
C23 C18 C17 121.2(2) . . ?
C19 C18 C17 119.4(2) . . ?
C20 C19 C18 122.2(3) . . ?
C19 C20 C21 118.3(2) . . ?
C22 C21 C20 121.3(3) . . ?
C21 C22 C23 121.6(3) . . ?
O2 C23 C18 123.9(2) . . ?
O2 C23 C22 119.0(2) . . ?
C18 C23 C22 117.1(2) . . ?
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
Fe1 C5 2.019(3) . ?
Fe1 C4 2.023(3) . ?
Fe1 C1 2.024(3) . ?
Fe1 C3 2.026(3) . ?
Fe1 C8 2.029(3) . ?
Fe1 C2 2.031(3) . ?
Fe1 C6 2.031(2) . ?
Fe1 C7 2.032(3) . ?
Fe1 C10 2.034(3) . ?
Fe1 C9 2.035(3) . ?
Ni1 N2 1.844(2) . ?
Ni1 O1 1.8470(17) . ?
Ni1 O2 1.8486(16) . ?
Ni1 N1 1.8522(19) . ?
N1 C13 1.308(3) . ?
N1 C15 1.466(3) . ?
N2 C17 1.288(3) . ?
N2 C16 1.462(3) . ?
O1 C11 1.290(3) . ?
O2 C23 1.311(3) . ?
C1 C5 1.385(4) . ?
C1 C2 1.408(4) . ?
C2 C3 1.407(5) . ?
C3 C4 1.398(5) . ?
C4 C5 1.400(5) . ?
C6 C10 1.413(4) . ?
C6 C7 1.434(3) . ?
C6 C11 1.471(3) . ?
C7 C8 1.416(4) . ?
C8 C9 1.406(4) . ?
C9 C10 1.416(4) . ?
C11 C12 1.371(4) . ?
C12 C13 1.408(4) . ?
C13 C14 1.508(4) . ?
C15 C16 1.506(4) . ?
C17 C18 1.422(3) . ?
C18 C23 1.409(3) . ?
C18 C19 1.410(3) . ?
C19 C20 1.354(4) . ?
C20 C21 1.401(4) . ?
C21 C22 1.356(4) . ?
C22 C23 1.415(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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ni1 N1 C13 176.5(2) . . . . ?
O1 Ni1 N1 C13 -0.7(2) . . . . ?
O2 Ni1 N1 C13 -78.7(18) . . . . ?
N2 Ni1 N1 C15 -8.41(17) . . . . ?
O1 Ni1 N1 C15 174.32(17) . . . . ?
O2 Ni1 N1 C15 96.3(17) . . . . ?
O1 Ni1 N2 C17 -66.5(15) . . . . ?
O2 Ni1 N2 C17 -4.1(2) . . . . ?
N1 Ni1 N2 C17 173.3(2) . . . . ?
O1 Ni1 N2 C16 107.1(15) . . . . ?
O2 Ni1 N2 C16 169.56(16) . . . . ?
N1 Ni1 N2 C16 -13.06(17) . . . . ?
N2 Ni1 O1 C11 -114.5(15) . . . . ?
O2 Ni1 O1 C11 -177.11(19) . . . . ?
N1 Ni1 O1 C11 5.5(2) . . . . ?
N2 Ni1 O2 C23 6.22(19) . . . . ?
O1 Ni1 O2 C23 -176.58(19) . . . . ?
N1 Ni1 O2 C23 -98.4(17) . . . . ?
C4 Fe1 C1 C5 37.4(2) . . . . ?
C3 Fe1 C1 C5 81.1(2) . . . . ?
C8 Fe1 C1 C5 168.0(3) . . . . ?
C2 Fe1 C1 C5 119.3(3) . . . . ?
C6 Fe1 C1 C5 -119.2(2) . . . . ?
C7 Fe1 C1 C5 -160.89(19) . . . . ?
C10 Fe1 C1 C5 -77.6(2) . . . . ?
C9 Fe1 C1 C5 -44.9(4) . . . . ?
C5 Fe1 C1 C2 -119.3(3) . . . . ?
C4 Fe1 C1 C2 -82.0(2) . . . . ?
C3 Fe1 C1 C2 -38.2(2) . . . . ?
C8 Fe1 C1 C2 48.6(4) . . . . ?
C6 Fe1 C1 C2 121.5(2) . . . . ?
C7 Fe1 C1 C2 79.8(2) . . . . ?
C10 Fe1 C1 C2 163.1(2) . . . . ?
C9 Fe1 C1 C2 -164.2(3) . . . . ?
C5 C1 C2 C3 0.2(3) . . . . ?
Fe1 C1 C2 C3 59.6(2) . . . . ?
C5 C1 C2 Fe1 -59.5(2) . . . . ?
C5 Fe1 C2 C3 -81.0(2) . . . . ?
C4 Fe1 C2 C3 -37.2(2) . . . . ?
C1 Fe1 C2 C3 -118.2(3) . . . . ?
C8 Fe1 C2 C3 79.3(3) . . . . ?
C6 Fe1 C2 C3 165.5(2) . . . . ?
C7 Fe1 C2 C3 121.8(2) . . . . ?
C10 Fe1 C2 C3 -159.2(3) . . . . ?
C9 Fe1 C2 C3 42.9(5) . . . . ?
C5 Fe1 C2 C1 37.25(19) . . . . ?
C4 Fe1 C2 C1 81.1(2) . . . . ?
C3 Fe1 C2 C1 118.2(3) . . . . ?
C8 Fe1 C2 C1 -162.52(18) . . . . ?
C6 Fe1 C2 C1 -76.3(2) . . . . ?
C7 Fe1 C2 C1 -120.0(2) . . . . ?
C10 Fe1 C2 C1 -41.0(4) . . . . ?
C9 Fe1 C2 C1 161.1(4) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
Fe1 C2 C3 C4 59.1(2) . . . . ?
C1 C2 C3 Fe1 -59.6(2) . . . . ?
C5 Fe1 C3 C4 -38.2(2) . . . . ?
C1 Fe1 C3 C4 -81.7(2) . . . . ?
C8 Fe1 C3 C4 118.7(2) . . . . ?
C2 Fe1 C3 C4 -119.9(3) . . . . ?
C6 Fe1 C3 C4 -157.9(3) . . . . ?
C7 Fe1 C3 C4 161.82(19) . . . . ?
C10 Fe1 C3 C4 38.1(4) . . . . ?
C9 Fe1 C3 C4 75.8(2) . . . . ?
C5 Fe1 C3 C2 81.7(2) . . . . ?
C4 Fe1 C3 C2 119.9(3) . . . . ?
C1 Fe1 C3 C2 38.3(2) . . . . ?
C8 Fe1 C3 C2 -121.4(2) . . . . ?
C6 Fe1 C3 C2 -38.0(5) . . . . ?
C7 Fe1 C3 C2 -78.3(3) . . . . ?
C10 Fe1 C3 C2 158.0(3) . . . . ?
C9 Fe1 C3 C2 -164.3(2) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
Fe1 C3 C4 C5 59.8(2) . . . . ?
C2 C3 C4 Fe1 -59.2(2) . . . . ?
C5 Fe1 C4 C3 118.2(3) . . . . ?
C1 Fe1 C4 C3 81.2(2) . . . . ?
C8 Fe1 C4 C3 -81.4(2) . . . . ?
C2 Fe1 C4 C3 37.3(2) . . . . ?
C6 Fe1 C4 C3 160.6(3) . . . . ?
C7 Fe1 C4 C3 -48.8(5) . . . . ?
C10 Fe1 C4 C3 -164.91(18) . . . . ?
C9 Fe1 C4 C3 -122.8(2) . . . . ?
C1 Fe1 C4 C5 -37.0(2) . . . . ?
C3 Fe1 C4 C5 -118.2(3) . . . . ?
C8 Fe1 C4 C5 160.4(2) . . . . ?
C2 Fe1 C4 C5 -80.9(2) . . . . ?
C6 Fe1 C4 C5 42.4(4) . . . . ?
C7 Fe1 C4 C5 -167.0(4) . . . . ?
C10 Fe1 C4 C5 76.9(2) . . . . ?
C9 Fe1 C4 C5 119.0(2) . . . . ?
C2 C1 C5 C4 0.2(3) . . . . ?
Fe1 C1 C5 C4 -59.4(2) . . . . ?
C2 C1 C5 Fe1 59.6(2) . . . . ?
C3 C4 C5 C1 -0.5(4) . . . . ?
Fe1 C4 C5 C1 59.5(2) . . . . ?
C3 C4 C5 Fe1 -60.0(2) . . . . ?
C4 Fe1 C5 C1 -119.9(3) . . . . ?
C3 Fe1 C5 C1 -81.8(2) . . . . ?
C8 Fe1 C5 C1 -169.4(3) . . . . ?
C2 Fe1 C5 C1 -37.77(19) . . . . ?
C6 Fe1 C5 C1 77.9(2) . . . . ?
C7 Fe1 C5 C1 48.0(5) . . . . ?
C10 Fe1 C5 C1 119.48(19) . . . . ?
C9 Fe1 C5 C1 160.97(18) . . . . ?
C1 Fe1 C5 C4 119.9(3) . . . . ?
C3 Fe1 C5 C4 38.1(2) . . . . ?
C8 Fe1 C5 C4 -49.4(5) . . . . ?
C2 Fe1 C5 C4 82.1(3) . . . . ?
C6 Fe1 C5 C4 -162.2(2) . . . . ?
C7 Fe1 C5 C4 167.9(3) . . . . ?
C10 Fe1 C5 C4 -120.6(2) . . . . ?
C9 Fe1 C5 C4 -79.1(3) . . . . ?
C5 Fe1 C6 C10 78.3(2) . . . . ?
C4 Fe1 C6 C10 47.5(4) . . . . ?
C1 Fe1 C6 C10 119.17(17) . . . . ?
C3 Fe1 C6 C10 -171.3(3) . . . . ?
C8 Fe1 C6 C10 -80.37(18) . . . . ?
C2 Fe1 C6 C10 160.35(18) . . . . ?
C7 Fe1 C6 C10 -117.8(2) . . . . ?
C9 Fe1 C6 C10 -36.92(16) . . . . ?
C5 Fe1 C6 C7 -163.95(19) . . . . ?
C4 Fe1 C6 C7 165.3(3) . . . . ?
C1 Fe1 C6 C7 -123.04(19) . . . . ?
C3 Fe1 C6 C7 -53.5(4) . . . . ?
C8 Fe1 C6 C7 37.43(18) . . . . ?
C2 Fe1 C6 C7 -81.9(2) . . . . ?
C10 Fe1 C6 C7 117.8(2) . . . . ?
C9 Fe1 C6 C7 80.88(19) . . . . ?
C5 Fe1 C6 C11 -41.3(3) . . . . ?
C4 Fe1 C6 C11 -72.1(4) . . . . ?
C1 Fe1 C6 C11 -0.4(2) . . . . ?
C3 Fe1 C6 C11 69.1(4) . . . . ?
C8 Fe1 C6 C11 160.0(2) . . . . ?
C2 Fe1 C6 C11 40.7(3) . . . . ?
C7 Fe1 C6 C11 122.6(3) . . . . ?
C10 Fe1 C6 C11 -119.6(3) . . . . ?
C9 Fe1 C6 C11 -156.5(2) . . . . ?
C10 C6 C7 C8 1.2(3) . . . . ?
C11 C6 C7 C8 -176.3(2) . . . . ?
Fe1 C6 C7 C8 -58.88(19) . . . . ?
C10 C6 C7 Fe1 60.09(18) . . . . ?
C11 C6 C7 Fe1 -117.5(3) . . . . ?
C5 Fe1 C7 C8 159.9(4) . . . . ?
C4 Fe1 C7 C8 -43.6(5) . . . . ?
C1 Fe1 C7 C8 -164.99(18) . . . . ?
C3 Fe1 C7 C8 -80.0(2) . . . . ?
C2 Fe1 C7 C8 -122.35(19) . . . . ?
C6 Fe1 C7 C8 119.6(2) . . . . ?
C10 Fe1 C7 C8 81.29(19) . . . . ?
C9 Fe1 C7 C8 37.33(17) . . . . ?
C5 Fe1 C7 C6 40.3(4) . . . . ?
C4 Fe1 C7 C6 -163.2(4) . . . . ?
C1 Fe1 C7 C6 75.4(2) . . . . ?
C3 Fe1 C7 C6 160.38(18) . . . . ?
C8 Fe1 C7 C6 -119.6(2) . . . . ?
C2 Fe1 C7 C6 118.04(18) . . . . ?
C10 Fe1 C7 C6 -38.33(16) . . . . ?
C9 Fe1 C7 C6 -82.28(18) . . . . ?
C6 C7 C8 C9 -0.7(3) . . . . ?
Fe1 C7 C8 C9 -59.47(19) . . . . ?
C6 C7 C8 Fe1 58.76(18) . . . . ?
C5 Fe1 C8 C9 -40.5(4) . . . . ?
C4 Fe1 C8 C9 -76.7(3) . . . . ?
C1 Fe1 C8 C9 160.8(3) . . . . ?
C3 Fe1 C8 C9 -119.7(2) . . . . ?
C2 Fe1 C8 C9 -162.47(19) . . . . ?
C6 Fe1 C8 C9 81.71(19) . . . . ?
C7 Fe1 C8 C9 119.6(2) . . . . ?
C10 Fe1 C8 C9 37.93(18) . . . . ?
C5 Fe1 C8 C7 -160.1(3) . . . . ?
C4 Fe1 C8 C7 163.7(2) . . . . ?
C1 Fe1 C8 C7 41.2(4) . . . . ?
C3 Fe1 C8 C7 120.7(2) . . . . ?
C2 Fe1 C8 C7 77.9(2) . . . . ?
C6 Fe1 C8 C7 -37.90(16) . . . . ?
C10 Fe1 C8 C7 -81.68(18) . . . . ?
C9 Fe1 C8 C7 -119.6(2) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
Fe1 C8 C9 C10 -59.37(19) . . . . ?
C7 C8 C9 Fe1 59.29(19) . . . . ?
C5 Fe1 C9 C8 163.63(19) . . . . ?
C4 Fe1 C9 C8 121.7(2) . . . . ?
C1 Fe1 C9 C8 -164.1(3) . . . . ?
C3 Fe1 C9 C8 80.6(2) . . . . ?
C2 Fe1 C9 C8 48.4(5) . . . . ?
C6 Fe1 C9 C8 -82.14(19) . . . . ?
C7 Fe1 C9 C8 -37.64(17) . . . . ?
C10 Fe1 C9 C8 -119.0(3) . . . . ?
C5 Fe1 C9 C10 -77.4(2) . . . . ?
C4 Fe1 C9 C10 -119.3(2) . . . . ?
C1 Fe1 C9 C10 -45.1(4) . . . . ?
C3 Fe1 C9 C10 -160.4(2) . . . . ?
C8 Fe1 C9 C10 119.0(3) . . . . ?
C2 Fe1 C9 C10 167.4(4) . . . . ?
C6 Fe1 C9 C10 36.86(17) . . . . ?
C7 Fe1 C9 C10 81.36(19) . . . . ?
C7 C6 C10 C9 -1.3(3) . . . . ?
C11 C6 C10 C9 176.4(2) . . . . ?
Fe1 C6 C10 C9 58.55(19) . . . . ?
C7 C6 C10 Fe1 -59.82(17) . . . . ?
C11 C6 C10 Fe1 117.8(2) . . . . ?
C8 C9 C10 C6 0.9(3) . . . . ?
Fe1 C9 C10 C6 -58.48(18) . . . . ?
C8 C9 C10 Fe1 59.33(19) . . . . ?
C5 Fe1 C10 C6 -119.09(17) . . . . ?
C4 Fe1 C10 C6 -160.27(16) . . . . ?
C1 Fe1 C10 C6 -78.26(19) . . . . ?
C3 Fe1 C10 C6 171.7(3) . . . . ?
C8 Fe1 C10 C6 83.03(17) . . . . ?
C2 Fe1 C10 C6 -48.3(4) . . . . ?
C7 Fe1 C10 C6 38.95(15) . . . . ?
C9 Fe1 C10 C6 120.7(2) . . . . ?
C5 Fe1 C10 C9 120.2(2) . . . . ?
C4 Fe1 C10 C9 79.0(2) . . . . ?
C1 Fe1 C10 C9 161.01(19) . . . . ?
C3 Fe1 C10 C9 51.0(4) . . . . ?
C8 Fe1 C10 C9 -37.69(18) . . . . ?
C2 Fe1 C10 C9 -169.1(3) . . . . ?
C6 Fe1 C10 C9 -120.7(2) . . . . ?
C7 Fe1 C10 C9 -81.8(2) . . . . ?
Ni1 O1 C11 C12 -7.0(3) . . . . ?
Ni1 O1 C11 C6 173.06(15) . . . . ?
C10 C6 C11 O1 -0.7(3) . . . . ?
C7 C6 C11 O1 176.5(2) . . . . ?
Fe1 C6 C11 O1 87.3(2) . . . . ?
C10 C6 C11 C12 179.4(3) . . . . ?
C7 C6 C11 C12 -3.5(4) . . . . ?
Fe1 C6 C11 C12 -92.7(3) . . . . ?
O1 C11 C12 C13 2.4(4) . . . . ?
C6 C11 C12 C13 -177.7(2) . . . . ?
C15 N1 C13 C12 -177.6(2) . . . . ?
Ni1 N1 C13 C12 -2.8(4) . . . . ?
C15 N1 C13 C14 1.4(4) . . . . ?
Ni1 N1 C13 C14 176.14(19) . . . . ?
C11 C12 C13 N1 2.8(4) . . . . ?
C11 C12 C13 C14 -176.2(3) . . . . ?
C13 N1 C15 C16 -157.9(2) . . . . ?
Ni1 N1 C15 C16 26.6(3) . . . . ?
C17 N2 C16 C15 -155.5(2) . . . . ?
Ni1 N2 C16 C15 30.2(2) . . . . ?
N1 C15 C16 N2 -35.1(3) . . . . ?
C16 N2 C17 C18 -174.0(2) . . . . ?
Ni1 N2 C17 C18 -0.7(3) . . . . ?
N2 C17 C18 C23 5.3(4) . . . . ?
N2 C17 C18 C19 -177.0(2) . . . . ?
C23 C18 C19 C20 1.2(4) . . . . ?
C17 C18 C19 C20 -176.6(2) . . . . ?
C18 C19 C20 C21 -0.3(4) . . . . ?
C19 C20 C21 C22 -0.6(4) . . . . ?
C20 C21 C22 C23 0.5(4) . . . . ?
Ni1 O2 C23 C18 -3.6(3) . . . . ?
Ni1 O2 C23 C22 176.93(17) . . . . ?
C19 C18 C23 O2 179.2(2) . . . . ?
C17 C18 C23 O2 -3.0(4) . . . . ?
C19 C18 C23 C22 -1.3(3) . . . . ?
C17 C18 C23 C22 176.4(2) . . . . ?
C21 C22 C23 O2 179.9(2) . . . . ?
C21 C22 C23 C18 0.5(4) . . . . ?
