#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:50:05 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178703 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/14/4081494.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_4081494
loop_
_publ_author_name
'Dwadnia, Nejib'
'Allouch, Fatima'
'Pirio, Nadine'
'Roger, Julien'
'Cattey, Hélène'
'Fournier, Sophie'
'Penouilh, Marie-Josée'
'Devillers, Charles H.'
'Lucas, Dominique'
'Naoufal, Daoud'
'Ben Salem, Ridha'
'Hierso, Jean-Cyrille'
_publ_section_title
;
 Aminomethyl-Substituted Ferrocenes and Derivatives: Straightforward
 Synthetic Routes, Structural Characterization, and Electrochemical
 Analysis
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5784
_journal_paper_doi               10.1021/om400317s
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C40 H40 Fe N2'
_chemical_formula_sum            'C40 H40 Fe N2'
_chemical_formula_weight         604.59
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.5910(10)
_cell_angle_beta                 94.3435(11)
_cell_angle_gamma                110.4241(12)
_cell_formula_units_Z            3
_cell_length_a                   10.6456(2)
_cell_length_b                   13.2667(3)
_cell_length_c                   18.3268(5)
_cell_measurement_reflns_used    23028
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2356.65(10)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius,1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett, 1996)'
_computing_publication_material  'SHELXL97 and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      115(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'φ scans (κ = 0) + additional ω 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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19768
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.571
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         10623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0432
_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)+(0.0327P)²+2.5183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                9168
_reflns_number_total             10623
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400317s_si_002.cif
_cod_data_source_block           1106jc30_compound4
_cod_original_cell_volume        2356.65(9)
_cod_database_code               4081494
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Fe1 Fe 0.44120(3) 0.22159(2) 0.887776(15) 0.01864(7) Uani 1 1 d .
N1 N 0.13632(16) -0.12264(13) 0.79476(9) 0.0208(3) Uani 1 1 d .
N2 N 0.23696(16) 0.35979(13) 0.72991(9) 0.0195(3) Uani 1 1 d .
C1 C 0.31164(19) 0.05955(15) 0.86662(11) 0.0210(4) Uani 1 1 d .
C2 C 0.2691(2) 0.12716(16) 0.92180(11) 0.0238(4) Uani 1 1 d .
H2 H 0.1861 0.1359 0.9179 0.029 Uiso 1 1 calc R
C3 C 0.3765(2) 0.17891(17) 0.98393(12) 0.0273(4) Uani 1 1 d .
H3 H 0.3756 0.2272 1.0274 0.033 Uiso 1 1 calc R
C4 C 0.4849(2) 0.14380(17) 0.96766(12) 0.0267(4) Uani 1 1 d .
H4 H 0.5673 0.1650 0.9986 0.032 Uiso 1 1 calc R
C5 C 0.4454(2) 0.07058(16) 0.89579(12) 0.0238(4) Uani 1 1 d .
H5 H 0.4978 0.0356 0.8717 0.029 Uiso 1 1 calc R
C6 C 0.38999(18) 0.31119(15) 0.81863(10) 0.0190(4) Uani 1 1 d .
C7 C 0.4588(2) 0.38071(15) 0.88996(11) 0.0230(4) Uani 1 1 d .
H7 H 0.4241 0.4229 0.9228 0.028 Uiso 1 1 calc R
C8 C 0.5894(2) 0.37463(17) 0.90244(12) 0.0279(4) Uani 1 1 d .
H8 H 0.6546 0.4120 0.9447 0.033 Uiso 1 1 calc R
C9 C 0.6028(2) 0.30160(18) 0.83907(13) 0.0281(4) Uani 1 1 d .
H9 H 0.6781 0.2826 0.8326 0.034 Uiso 1 1 calc R
C10 C 0.4805(2) 0.26259(17) 0.78716(11) 0.0231(4) Uani 1 1 d .
H10 H 0.4624 0.2139 0.7407 0.028 Uiso 1 1 calc R
C11 C 0.2304(2) -0.01175(16) 0.79219(11) 0.0227(4) Uani 1 1 d .
H11A H 0.1785 0.0266 0.7716 0.027 Uiso 1 1 calc R
H11B H 0.2930 -0.0200 0.7579 0.027 Uiso 1 1 calc R
C12 C 0.03079(19) -0.11796(16) 0.84048(11) 0.0229(4) Uani 1 1 d .
H12A H 0.0014 -0.0592 0.8317 0.027 Uiso 1 1 calc R
H12B H 0.0684 -0.1007 0.8932 0.027 Uiso 1 1 calc R
C13 C -0.09061(19) -0.22576(15) 0.82282(11) 0.0212(4) Uani 1 1 d .
C14 C -0.1629(2) -0.26081(17) 0.87954(12) 0.0244(4) Uani 1 1 d .
H14 H -0.1364 -0.2174 0.9281 0.029 Uiso 1 1 calc R
C15 C -0.2739(2) -0.35959(17) 0.86466(12) 0.0275(4) Uani 1 1 d .
H15 H -0.3214 -0.3816 0.9031 0.033 Uiso 1 1 calc R
C16 C -0.3140(2) -0.42550(17) 0.79269(13) 0.0270(4) Uani 1 1 d .
H16 H -0.3871 -0.4924 0.7828 0.032 Uiso 1 1 calc R
C17 C -0.2441(2) -0.39077(17) 0.73567(12) 0.0276(4) Uani 1 1 d .
H17 H -0.2713 -0.4343 0.6871 0.033 Uiso 1 1 calc R
C18 C -0.1338(2) -0.29158(17) 0.75017(11) 0.0255(4) Uani 1 1 d .
H18 H -0.0884 -0.2689 0.7112 0.031 Uiso 1 1 calc R
C19 C 0.2056(2) -0.19219(16) 0.81798(11) 0.0232(4) Uani 1 1 d .
H19A H 0.1388 -0.2585 0.8269 0.028 Uiso 1 1 calc R
H19B H 0.2658 -0.1528 0.8649 0.028 Uiso 1 1 calc R
C20 C 0.2868(2) -0.22451(16) 0.76016(13) 0.0273(4) Uani 1 1 d .
C21 C 0.2380(3) -0.2515(2) 0.68413(15) 0.0437(6) Uani 1 1 d .
H21 H 0.1563 -0.2459 0.6680 0.052 Uiso 1 1 calc R
C22 C 0.3103(3) -0.2870(3) 0.63166(17) 0.0572(8) Uani 1 1 d .
H22 H 0.2766 -0.3050 0.5807 0.069 Uiso 1 1 calc R
C23 C 0.4317(3) -0.2955(2) 0.65498(19) 0.0513(8) Uani 1 1 d .
H23 H 0.4795 -0.3198 0.6199 0.062 Uiso 1 1 calc R
C24 C 0.4819(2) -0.26800(19) 0.73021(18) 0.0419(6) Uani 1 1 d .
H24 H 0.5639 -0.2735 0.7460 0.050 Uiso 1 1 calc R
C25 C 0.4105(2) -0.23205(17) 0.78280(15) 0.0324(5) Uani 1 1 d .
H25 H 0.4456 -0.2128 0.8336 0.039 Uiso 1 1 calc R
C26 C 0.24851(18) 0.29154(15) 0.78310(11) 0.0200(4) Uani 1 1 d .
H26A H 0.2062 0.2146 0.7570 0.024 Uiso 1 1 calc R
H26B H 0.1968 0.3036 0.8229 0.024 Uiso 1 1 calc R
C27 C 0.28086(19) 0.47766(15) 0.76558(11) 0.0202(4) Uani 1 1 d .
H27A H 0.2854 0.5194 0.7269 0.024 Uiso 1 1 calc R
H27B H 0.3711 0.5024 0.7938 0.024 Uiso 1 1 calc R
C28 C 0.18591(19) 0.50055(15) 0.81758(11) 0.0204(4) Uani 1 1 d .
C29 C 0.0476(2) 0.46480(16) 0.79118(12) 0.0244(4) Uani 1 1 d .
H29 H 0.0145 0.4252 0.7419 0.029 Uiso 1 1 calc R
C30 C -0.0413(2) 0.48742(17) 0.83725(13) 0.0280(4) Uani 1 1 d .
H30 H -0.1332 0.4631 0.8188 0.034 Uiso 1 1 calc R
C31 C 0.0070(2) 0.54629(18) 0.91089(12) 0.0292(4) Uani 1 1 d .
H31 H -0.0522 0.5616 0.9420 0.035 Uiso 1 1 calc R
C32 C 0.1437(2) 0.58205(19) 0.93781(12) 0.0312(5) Uani 1 1 d .
H32 H 0.1764 0.6214 0.9872 0.037 Uiso 1 1 calc R
C33 C 0.2325(2) 0.55951(17) 0.89151(11) 0.0253(4) Uani 1 1 d .
H33 H 0.3243 0.5842 0.9102 0.030 Uiso 1 1 calc R
C34 C 0.3063(2) 0.34417(17) 0.66526(11) 0.0231(4) Uani 1 1 d .
H34A H 0.2984 0.2677 0.6523 0.028 Uiso 1 1 calc R
H34B H 0.4019 0.3897 0.6791 0.028 Uiso 1 1 calc R
C35 C 0.2498(2) 0.37313(16) 0.59685(11) 0.0236(4) Uani 1 1 d .
C36 C 0.1163(2) 0.36662(17) 0.58474(12) 0.0275(4) Uani 1 1 d .
H36 H 0.0602 0.3471 0.6204 0.033 Uiso 1 1 calc R
C37 C 0.0658(2) 0.38896(18) 0.51968(12) 0.0318(5) Uani 1 1 d .
H37 H -0.0233 0.3853 0.5126 0.038 Uiso 1 1 calc R
C38 C 0.1475(3) 0.41661(19) 0.46552(13) 0.0351(5) Uani 1 1 d .
H38 H 0.1139 0.4313 0.4220 0.042 Uiso 1 1 calc R
C39 C 0.2801(3) 0.42206(19) 0.47702(13) 0.0352(5) Uani 1 1 d .
H39 H 0.3353 0.4395 0.4406 0.042 Uiso 1 1 calc R
C40 C 0.3311(2) 0.40177(18) 0.54240(12) 0.0298(4) Uani 1 1 d .
H40 H 0.4209 0.4074 0.5499 0.036 Uiso 1 1 calc R
Fe2 Fe 0.0000 0.0000 0.5000 0.02404(10) Uani 1 2 d S
N3 N -0.22942(17) 0.03368(14) 0.68109(9) 0.0239(3) Uani 1 1 d .
C41 C -0.0875(2) -0.02269(17) 0.59478(11) 0.0255(4) Uani 1 1 d .
C42 C -0.0552(2) -0.11572(18) 0.56412(12) 0.0309(5) Uani 1 1 d .
H42 H -0.1165 -0.1882 0.5480 0.037 Uiso 1 1 calc R
C43 C 0.0864(2) -0.07890(19) 0.56231(13) 0.0338(5) Uani 1 1 d .
H43 H 0.1341 -0.1229 0.5446 0.041 Uiso 1 1 calc R
C44 C 0.1426(2) 0.03660(19) 0.59212(12) 0.0302(4) Uani 1 1 d .
H44 H 0.2336 0.0817 0.5978 0.036 Uiso 1 1 calc R
C45 C 0.0347(2) 0.07140(18) 0.61187(11) 0.0272(4) Uani 1 1 d .
H45 H 0.0430 0.1434 0.6324 0.033 Uiso 1 1 calc R
C46 C -0.2262(2) -0.02399(18) 0.60530(11) 0.0281(4) Uani 1 1 d .
H46A H -0.2559 0.0108 0.5689 0.034 Uiso 1 1 calc R
H46B H -0.2892 -0.0999 0.5960 0.034 Uiso 1 1 calc R
C47 C -0.3596(2) 0.04808(18) 0.68468(12) 0.0281(4) Uani 1 1 d .
H47A H -0.3697 0.0697 0.7367 0.034 Uiso 1 1 calc R
H47B H -0.4333 -0.0214 0.6622 0.034 Uiso 1 1 calc R
C48 C -0.3668(2) 0.13511(17) 0.64367(11) 0.0257(4) Uani 1 1 d .
C49 C -0.2620(2) 0.23824(19) 0.66132(14) 0.0345(5) Uani 1 1 d .
H49 H -0.1895 0.2523 0.6984 0.041 Uiso 1 1 calc R
C50 C -0.2640(2) 0.3201(2) 0.62473(15) 0.0375(5) Uani 1 1 d .
H50 H -0.1929 0.3883 0.6368 0.045 Uiso 1 1 calc R
C51 C -0.3717(3) 0.3002(2) 0.57020(14) 0.0395(5) Uani 1 1 d .
H51 H -0.3729 0.3546 0.5449 0.047 Uiso 1 1 calc R
C52 C -0.4776(3) 0.1993(2) 0.55344(15) 0.0444(6) Uani 1 1 d .
H52 H -0.5516 0.1866 0.5178 0.053 Uiso 1 1 calc R
C53 C -0.4746(2) 0.11663(19) 0.58924(13) 0.0348(5) Uani 1 1 d .
H53 H -0.5456 0.0483 0.5766 0.042 Uiso 1 1 calc R
C54 C -0.2016(2) -0.02378(17) 0.73726(11) 0.0267(4) Uani 1 1 d .
H54A H -0.1232 -0.0425 0.7278 0.032 Uiso 1 1 calc R
H54B H -0.2785 -0.0920 0.7329 0.032 Uiso 1 1 calc R
C55 C -0.17522(19) 0.04607(16) 0.81604(11) 0.0228(4) Uani 1 1 d .
C56 C -0.2316(2) 0.00027(17) 0.87393(12) 0.0253(4) Uani 1 1 d .
H56 H -0.2884 -0.0737 0.8638 0.030 Uiso 1 1 calc R
C57 C -0.2042(2) 0.06349(18) 0.94646(12) 0.0287(4) Uani 1 1 d .
H57 H -0.2423 0.0318 0.9847 0.034 Uiso 1 1 calc R
C58 C -0.1203(2) 0.17366(18) 0.96213(12) 0.0287(4) Uani 1 1 d .
H58 H -0.1015 0.2160 1.0109 0.034 Uiso 1 1 calc R
C59 C -0.0642(2) 0.22101(17) 0.90489(12) 0.0282(4) Uani 1 1 d .
H59 H -0.0085 0.2953 0.9152 0.034 Uiso 1 1 calc R
C60 C -0.0911(2) 0.15772(17) 0.83249(11) 0.0258(4) Uani 1 1 d .
H60 H -0.0529 0.1897 0.7944 0.031 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'
N N 0.0061 0.0033 '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
C2 Fe1 C3 40.94(8) . .
C2 Fe1 C8 146.58(9) . .
C3 Fe1 C8 115.33(9) . .
C2 Fe1 C7 115.02(8) . .
C3 Fe1 C7 109.73(8) . .
C8 Fe1 C7 40.77(8) . .
C2 Fe1 C9 171.92(9) . .
C3 Fe1 C9 146.19(9) . .
C8 Fe1 C9 40.59(9) . .
C7 Fe1 C9 68.48(8) . .
C2 Fe1 C10 132.54(8) . .
C3 Fe1 C10 172.48(8) . .
C8 Fe1 C10 68.35(8) . .
C7 Fe1 C10 68.36(8) . .
C9 Fe1 C10 40.71(8) . .
C2 Fe1 C5 68.42(8) . .
C3 Fe1 C5 68.21(8) . .
C8 Fe1 C5 132.99(8) . .
C7 Fe1 C5 172.66(8) . .
C9 Fe1 C5 109.03(8) . .
C10 Fe1 C5 114.62(8) . .
C2 Fe1 C4 68.53(8) . .
C3 Fe1 C4 40.52(8) . .
C8 Fe1 C4 109.61(8) . .
C7 Fe1 C4 133.52(8) . .
C9 Fe1 C4 114.91(8) . .
C10 Fe1 C4 145.90(8) . .
C5 Fe1 C4 40.49(8) . .
C2 Fe1 C1 40.93(8) . .
C3 Fe1 C1 68.85(8) . .
C8 Fe1 C1 171.95(8) . .
C7 Fe1 C1 145.91(8) . .
C9 Fe1 C1 132.27(9) . .
C10 Fe1 C1 108.37(8) . .
C5 Fe1 C1 40.78(8) . .
C4 Fe1 C1 68.67(8) . .
C2 Fe1 C6 108.59(8) . .
C3 Fe1 C6 133.01(8) . .
C8 Fe1 C6 68.78(8) . .
C7 Fe1 C6 40.74(7) . .
C9 Fe1 C6 68.89(8) . .
C10 Fe1 C6 40.93(7) . .
C5 Fe1 C6 145.71(8) . .
C4 Fe1 C6 172.64(8) . .
C1 Fe1 C6 113.97(8) . .
C12 N1 C19 111.35(15) . .
C12 N1 C11 112.11(15) . .
C19 N1 C11 113.09(15) . .
C34 N2 C27 110.47(15) . .
C34 N2 C26 112.89(15) . .
C27 N2 C26 113.21(15) . .
C5 C1 C2 107.06(17) . .
C5 C1 C11 126.14(17) . .
C2 C1 C11 126.80(18) . .
C5 C1 Fe1 69.51(11) . .
C2 C1 Fe1 69.12(11) . .
C11 C1 Fe1 127.25(13) . .
C3 C2 C1 108.13(17) . .
C3 C2 Fe1 69.59(11) . .
C1 C2 Fe1 69.95(11) . .
C3 C2 H2 125.9 . .
C1 C2 H2 125.9 . .
Fe1 C2 H2 126.1 . .
C4 C3 C2 108.12(18) . .
C4 C3 Fe1 70.06(11) . .
C2 C3 Fe1 69.48(11) . .
C4 C3 H3 125.9 . .
C2 C3 H3 125.9 . .
Fe1 C3 H3 126.1 . .
C3 C4 C5 108.00(18) . .
C3 C4 Fe1 69.42(11) . .
C5 C4 Fe1 69.71(11) . .
C3 C4 H4 126.0 . .
C5 C4 H4 126.0 . .
Fe1 C4 H4 126.4 . .
C4 C5 C1 108.70(17) . .
C4 C5 Fe1 69.81(11) . .
C1 C5 Fe1 69.71(10) . .
C4 C5 H5 125.7 . .
C1 C5 H5 125.7 . .
Fe1 C5 H5 126.4 . .
C7 C6 C10 107.02(16) . .
C7 C6 C26 126.65(17) . .
C10 C6 C26 126.33(17) . .
C7 C6 Fe1 69.33(10) . .
C10 C6 Fe1 69.36(10) . .
C26 C6 Fe1 126.02(13) . .
C8 C7 C6 108.53(18) . .
C8 C7 Fe1 69.60(11) . .
C6 C7 Fe1 69.93(10) . .
C8 C7 H7 125.7 . .
C6 C7 H7 125.7 . .
Fe1 C7 H7 126.3 . .
C9 C8 C7 108.08(18) . .
C9 C8 Fe1 69.75(12) . .
C7 C8 Fe1 69.63(11) . .
C9 C8 H8 126.0 . .
C7 C8 H8 126.0 . .
Fe1 C8 H8 126.2 . .
C8 C9 C10 107.93(18) . .
C8 C9 Fe1 69.65(12) . .
C10 C9 Fe1 69.72(11) . .
C8 C9 H9 126.0 . .
C10 C9 H9 126.0 . .
Fe1 C9 H9 126.2 . .
C9 C10 C6 108.43(18) . .
C9 C10 Fe1 69.56(11) . .
C6 C10 Fe1 69.72(10) . .
C9 C10 H10 125.8 . .
C6 C10 H10 125.8 . .
Fe1 C10 H10 126.5 . .
N1 C11 C1 115.48(15) . .
N1 C11 H11A 108.4 . .
C1 C11 H11A 108.4 . .
N1 C11 H11B 108.4 . .
C1 C11 H11B 108.4 . .
H11A C11 H11B 107.5 . .
N1 C12 C13 112.20(16) . .
N1 C12 H12A 109.2 . .
C13 C12 H12A 109.2 . .
N1 C12 H12B 109.2 . .
C13 C12 H12B 109.2 . .
H12A C12 H12B 107.9 . .
C14 C13 C18 118.33(18) . .
C14 C13 C12 120.10(18) . .
C18 C13 C12 121.57(18) . .
C15 C14 C13 121.01(19) . .
C15 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
C16 C15 C14 120.17(19) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C17 C16 C15 119.33(19) . .
C17 C16 H16 120.3 . .
C15 C16 H16 120.3 . .
C16 C17 C18 120.7(2) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
C17 C18 C13 120.45(19) . .
C17 C18 H18 119.8 . .
C13 C18 H18 119.8 . .
N1 C19 C20 112.74(17) . .
N1 C19 H19A 109.0 . .
C20 C19 H19A 109.0 . .
N1 C19 H19B 109.0 . .
C20 C19 H19B 109.0 . .
H19A C19 H19B 107.8 . .
C21 C20 C25 118.6(2) . .
C21 C20 C19 121.15(19) . .
C25 C20 C19 120.2(2) . .
C20 C21 C22 120.6(3) . .
C20 C21 H21 119.7 . .
C22 C21 H21 119.7 . .
C23 C22 C21 120.2(3) . .
C23 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
C24 C23 C22 119.8(2) . .
C24 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
C23 C24 C25 120.2(2) . .
C23 C24 H24 119.9 . .
C25 C24 H24 119.9 . .
C24 C25 C20 120.6(2) . .
C24 C25 H25 119.7 . .
C20 C25 H25 119.7 . .
N2 C26 C6 116.55(15) . .
N2 C26 H26A 108.2 . .
C6 C26 H26A 108.2 . .
N2 C26 H26B 108.2 . .
C6 C26 H26B 108.2 . .
H26A C26 H26B 107.3 . .
N2 C27 C28 112.08(15) . .
N2 C27 H27A 109.2 . .
C28 C27 H27A 109.2 . .
N2 C27 H27B 109.2 . .
C28 C27 H27B 109.2 . .
H27A C27 H27B 107.9 . .
C33 C28 C29 118.17(18) . .
C33 C28 C27 121.86(17) . .
C29 C28 C27 119.94(17) . .
C30 C29 C28 121.10(19) . .
C30 C29 H29 119.5 . .
C28 C29 H29 119.5 . .
C31 C30 C29 119.88(19) . .
C31 C30 H30 120.1 . .
C29 C30 H30 120.1 . .
C32 C31 C30 119.63(19) . .
C32 C31 H31 120.2 . .
C30 C31 H31 120.2 . .
C31 C32 C33 120.3(2) . .
C31 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
C32 C33 C28 120.87(19) . .
C32 C33 H33 119.6 . .
C28 C33 H33 119.6 . .
N2 C34 C35 113.11(16) . .
N2 C34 H34A 109.0 . .
C35 C34 H34A 109.0 . .
N2 C34 H34B 109.0 . .
C35 C34 H34B 109.0 . .
H34A C34 H34B 107.8 . .
C40 C35 C36 118.43(19) . .
C40 C35 C34 119.38(18) . .
C36 C35 C34 122.11(18) . .
C35 C36 C37 120.7(2) . .
C35 C36 H36 119.6 . .
C37 C36 H36 119.6 . .
C38 C37 C36 120.3(2) . .
C38 C37 H37 119.8 . .
C36 C37 H37 119.8 . .
C37 C38 C39 119.1(2) . .
C37 C38 H38 120.4 . .
C39 C38 H38 120.4 . .
C38 C39 C40 120.5(2) . .
C38 C39 H39 119.7 . .
C40 C39 H39 119.7 . .
C39 C40 C35 120.9(2) . .
C39 C40 H40 119.6 . .
C35 C40 H40 119.6 . .
C45 Fe2 C45 180.0 . 2_556
C45 Fe2 C44 40.88(8) . .
C45 Fe2 C44 139.12(8) 2_556 .
C45 Fe2 C44 139.12(8) . 2_556
C45 Fe2 C44 40.88(8) 2_556 2_556
C44 Fe2 C44 180.0 . 2_556
C45 Fe2 C43 68.38(9) . .
C45 Fe2 C43 111.62(9) 2_556 .
C44 Fe2 C43 40.48(9) . .
C44 Fe2 C43 139.52(9) 2_556 .
C45 Fe2 C43 111.62(9) . 2_556
C45 Fe2 C43 68.38(9) 2_556 2_556
C44 Fe2 C43 139.52(9) . 2_556
C44 Fe2 C43 40.48(9) 2_556 2_556
C43 Fe2 C43 180.00(10) . 2_556
C45 Fe2 C41 40.51(8) . .
C45 Fe2 C41 139.49(8) 2_556 .
C44 Fe2 C41 68.40(8) . .
C44 Fe2 C41 111.60(8) 2_556 .
C43 Fe2 C41 68.32(9) . .
C43 Fe2 C41 111.68(9) 2_556 .
C45 Fe2 C41 139.49(8) . 2_556
C45 Fe2 C41 40.51(8) 2_556 2_556
C44 Fe2 C41 111.60(8) . 2_556
C44 Fe2 C41 68.40(8) 2_556 2_556
C43 Fe2 C41 111.68(9) . 2_556
C43 Fe2 C41 68.32(9) 2_556 2_556
C41 Fe2 C41 180.0 . 2_556
C45 Fe2 C42 68.12(9) . .
C45 Fe2 C42 111.88(9) 2_556 .
C44 Fe2 C42 68.06(9) . .
C44 Fe2 C42 111.94(9) 2_556 .
C43 Fe2 C42 40.46(9) . .
C43 Fe2 C42 139.54(9) 2_556 .
C41 Fe2 C42 40.56(8) . .
C41 Fe2 C42 139.44(8) 2_556 .
C45 Fe2 C42 111.88(9) . 2_556
C45 Fe2 C42 68.12(9) 2_556 2_556
C44 Fe2 C42 111.94(9) . 2_556
C44 Fe2 C42 68.06(9) 2_556 2_556
C43 Fe2 C42 139.54(9) . 2_556
C43 Fe2 C42 40.46(9) 2_556 2_556
C41 Fe2 C42 139.44(8) . 2_556
C41 Fe2 C42 40.56(8) 2_556 2_556
C42 Fe2 C42 180.000(1) . 2_556
C54 N3 C46 111.10(16) . .
C54 N3 C47 111.84(16) . .
C46 N3 C47 110.23(16) . .
C45 C41 C42 107.64(19) . .
C45 C41 C46 126.32(19) . .
C42 C41 C46 126.02(19) . .
C45 C41 Fe2 69.25(12) . .
C42 C41 Fe2 69.75(12) . .
C46 C41 Fe2 125.33(14) . .
C43 C42 C41 108.3(2) . .
C43 C42 Fe2 69.56(13) . .
C41 C42 Fe2 69.69(12) . .
C43 C42 H42 125.9 . .
C41 C42 H42 125.9 . .
Fe2 C42 H42 126.5 . .
C44 C43 C42 108.06(19) . .
C44 C43 Fe2 69.64(12) . .
C42 C43 Fe2 69.98(12) . .
C44 C43 H43 126.0 . .
C42 C43 H43 126.0 . .
Fe2 C43 H43 126.0 . .
C43 C44 C45 107.8(2) . .
C43 C44 Fe2 69.88(13) . .
C45 C44 Fe2 69.36(12) . .
C43 C44 H44 126.1 . .
C45 C44 H44 126.1 . .
Fe2 C44 H44 126.3 . .
C41 C45 C44 108.20(19) . .
C41 C45 Fe2 70.24(11) . .
C44 C45 Fe2 69.76(12) . .
C41 C45 H45 125.9 . .
C44 C45 H45 125.9 . .
Fe2 C45 H45 125.7 . .
N3 C46 C41 112.25(17) . .
N3 C46 H46A 109.2 . .
C41 C46 H46A 109.2 . .
N3 C46 H46B 109.2 . .
C41 C46 H46B 109.2 . .
H46A C46 H46B 107.9 . .
N3 C47 C48 110.46(16) . .
N3 C47 H47A 109.6 . .
C48 C47 H47A 109.6 . .
N3 C47 H47B 109.6 . .
C48 C47 H47B 109.6 . .
H47A C47 H47B 108.1 . .
C53 C48 C49 118.4(2) . .
C53 C48 C47 122.4(2) . .
C49 C48 C47 119.21(19) . .
C50 C49 C48 121.1(2) . .
C50 C49 H49 119.4 . .
C48 C49 H49 119.4 . .
C51 C50 C49 119.8(2) . .
C51 C50 H50 120.1 . .
C49 C50 H50 120.1 . .
C52 C51 C50 119.6(2) . .
C52 C51 H51 120.2 . .
C50 C51 H51 120.2 . .
C51 C52 C53 120.5(2) . .
C51 C52 H52 119.7 . .
C53 C52 H52 119.7 . .
C48 C53 C52 120.4(2) . .
C48 C53 H53 119.8 . .
C52 C53 H53 119.8 . .
N3 C54 C55 111.67(16) . .
N3 C54 H54A 109.3 . .
C55 C54 H54A 109.3 . .
N3 C54 H54B 109.3 . .
C55 C54 H54B 109.3 . .
H54A C54 H54B 107.9 . .
C56 C55 C60 118.60(18) . .
C56 C55 C54 120.81(18) . .
C60 C55 C54 120.58(18) . .
C57 C56 C55 120.78(19) . .
C57 C56 H56 119.6 . .
C55 C56 H56 119.6 . .
C58 C57 C56 120.10(19) . .
C58 C57 H57 119.9 . .
C56 C57 H57 119.9 . .
C57 C58 C59 119.90(19) . .
C57 C58 H58 120.1 . .
C59 C58 H58 120.1 . .
C60 C59 C58 120.0(2) . .
C60 C59 H59 120.0 . .
C58 C59 H59 120.0 . .
C59 C60 C55 120.63(19) . .
C59 C60 H60 119.7 . .
C55 C60 H60 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C2 2.0425(19) .
Fe1 C3 2.044(2) .
Fe1 C8 2.045(2) .
Fe1 C7 2.0458(19) .
Fe1 C9 2.047(2) .
Fe1 C10 2.0488(19) .
Fe1 C5 2.0510(19) .
Fe1 C4 2.052(2) .
Fe1 C1 2.0536(19) .
Fe1 C6 2.0536(18) .
N1 C12 1.463(2) .
N1 C19 1.466(2) .
N1 C11 1.474(2) .
N2 C34 1.463(2) .
N2 C27 1.469(2) .
N2 C26 1.473(2) .
C1 C5 1.430(3) .
C1 C2 1.432(3) .
C1 C11 1.510(3) .
C2 C3 1.429(3) .
C2 H2 0.9300 .
C3 C4 1.418(3) .
C3 H3 0.9300 .
C4 C5 1.420(3) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.427(3) .
C6 C10 1.434(3) .
C6 C26 1.508(2) .
C7 C8 1.425(3) .
C7 H7 0.9300 .
C8 C9 1.420(3) .
C8 H8 0.9300 .
C9 C10 1.425(3) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.516(3) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.392(3) .
C13 C18 1.395(3) .
C14 C15 1.388(3) .
C14 H14 0.9300 .
C15 C16 1.385(3) .
C15 H15 0.9300 .
C16 C17 1.383(3) .
C16 H16 0.9300 .
C17 C18 1.388(3) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.511(3) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.384(3) .
C20 C25 1.393(3) .
C21 C22 1.392(3) .
C21 H21 0.9300 .
C22 C23 1.379(4) .
C22 H22 0.9300 .
C23 C24 1.374(4) .
C23 H23 0.9300 .
C24 C25 1.389(3) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.509(3) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C33 1.390(3) .
C28 C29 1.395(3) .
C29 C30 1.388(3) .
C29 H29 0.9300 .
C30 C31 1.387(3) .
C30 H30 0.9300 .
C31 C32 1.381(3) .
C31 H31 0.9300 .
C32 C33 1.388(3) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 C35 1.518(3) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C40 1.389(3) .
C35 C36 1.390(3) .
C36 C37 1.394(3) .
C36 H36 0.9300 .
C37 C38 1.385(3) .
C37 H37 0.9300 .
C38 C39 1.385(3) .
C38 H38 0.9300 .
C39 C40 1.387(3) .
C39 H39 0.9300 .
C40 H40 0.9300 .
Fe2 C45 2.041(2) .
Fe2 C45 2.041(2) 2_556
Fe2 C44 2.046(2) .
Fe2 C44 2.046(2) 2_556
Fe2 C43 2.049(2) .
Fe2 C43 2.049(2) 2_556
Fe2 C41 2.054(2) .
Fe2 C41 2.054(2) 2_556
Fe2 C42 2.055(2) .
Fe2 C42 2.055(2) 2_556
N3 C54 1.459(3) .
N3 C46 1.466(3) .
N3 C47 1.468(3) .
C41 C45 1.418(3) .
C41 C42 1.424(3) .
C41 C46 1.498(3) .
C42 C43 1.419(3) .
C42 H42 0.9300 .
C43 C44 1.417(3) .
C43 H43 0.9300 .
C44 C45 1.427(3) .
C44 H44 0.9300 .
C45 H45 0.9300 .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C48 1.508(3) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 C53 1.383(3) .
C48 C49 1.392(3) .
C49 C50 1.382(3) .
C49 H49 0.9300 .
C50 C51 1.379(3) .
C50 H50 0.9300 .
C51 C52 1.378(4) .
C51 H51 0.9300 .
C52 C53 1.386(3) .
C52 H52 0.9300 .
C53 H53 0.9300 .
C54 C55 1.512(3) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 C56 1.391(3) .
C55 C60 1.399(3) .
C56 C57 1.384(3) .
C56 H56 0.9300 .
C57 C58 1.383(3) .
C57 H57 0.9300 .
C58 C59 1.388(3) .
C58 H58 0.9300 .
C59 C60 1.383(3) .
C59 H59 0.9300 .
C60 H60 0.9300 .
