#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:39:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179255 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/75/4317560.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_4317560
loop_
_publ_author_name
'Sam Bradley'
'Kenneth D. Camm'
'Xiaoming Liu'
'Patrick C. McGowan'
'Raheela Mumtaz'
'Karrie A. Oughton'
'Thomas J. Podesta'
'Mark Thornton-Pett'
_publ_contact_author
;
     Patrick McGowan
     School of Chemistry
     University of Leeds
     Leeds LS2 9JT
     UK
;
_publ_contact_author_email       patrickm@chem.leeds.ac.uk
_publ_contact_author_fax         '+44 (0)113 2336565'
_publ_contact_author_phone       '+44 (0)113 2336404'
_publ_section_title
;
 Synthesis and Structural Studies of 1,1'-Bis-Amino-Functionalized
 Ferrocenes, Ferrocene Salts, and Ferrocenium Salts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              715
_journal_page_last               726
_journal_paper_doi               10.1021/ic010821k
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C22 H20 Fe N2'
_chemical_formula_weight         368.25
_chemical_name_systematic
;
   ?
;
_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                114.054(2)
_cell_angle_beta                 95.030(3)
_cell_angle_gamma                95.358(3)
_cell_formula_units_Z            4
_cell_length_a                   5.8396(3)
_cell_length_b                   16.6110(8)
_cell_length_c                   19.99130(10)
_cell_measurement_temperature    150(2)
_cell_volume                     1746.11(13)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
'Nonius KappaCCD area detector diffractometer'
_diffrn_measurement_method
;
     Detector set at 30mm from sample with different 2theta offsets
     1 degree phi exposures for chi=0 degree settings
     1 degree omega exposures for chi=90 degree settings
;
_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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16039
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  0.8453
_exptl_absorpt_correction_T_min  0.8453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
   Using multiple and symmetry-related data measurements via the program SORTAV
   See R.H. Blessing, Acta Cryst (1995), A51, 33-38
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.055
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                5537
_reflns_number_total             6780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010821k_3.cif
_cod_data_source_block           tjp6
_cod_original_cell_volume        1746.11(12)
_cod_database_code               4317560
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.22282(6) 0.24641(2) 0.471647(19) 0.02524(13) Uani 1 1 d . . .
Fe2 Fe 0.16094(6) 0.26121(2) 1.001842(19) 0.02718(13) Uani 1 1 d . . .
C1 C 0.4722(4) 0.21653(17) 0.53227(14) 0.0304(6) Uani 1 1 d . . .
H1 H 0.5797 0.1763 0.5127 0.037 Uiso 1 1 calc R . .
C25 C 0.3460(4) -0.01513(17) 0.90085(14) 0.0286(6) Uani 1 1 d . . .
N1 N 0.5456(4) -0.02093(15) 0.87236(13) 0.0359(5) Uani 1 1 d . . .
C27 C 0.3356(5) 0.34436(17) 1.10366(14) 0.0305(6) Uani 1 1 d . . .
H27 H 0.4991 0.3568 1.1178 0.037 Uiso 1 1 calc R . .
C28 C 0.1992(5) 0.39189(16) 1.07429(14) 0.0293(5) Uani 1 1 d . . .
C2 C 0.2798(5) 0.26974(17) 0.38118(14) 0.0313(6) Uani 1 1 d . . .
H2 H 0.4121 0.3039 0.3765 0.038 Uiso 1 1 calc R . .
C3 C 0.2433(5) 0.08571(16) 0.60393(14) 0.0323(6) Uani 1 1 d . . .
N2 N -0.2519(4) 0.40107(15) 0.33880(12) 0.0332(5) Uani 1 1 d . . .
C29 C 0.2654(5) 0.25662(18) 0.90565(14) 0.0342(6) Uani 1 1 d . . .
H29 H 0.3205 0.3064 0.8966 0.041 Uiso 1 1 calc R . .
C5 C 0.0742(4) 0.30271(16) 0.40784(14) 0.0282(5) Uani 1 1 d . . .
C6 C 0.0303(5) 0.15143(17) 0.37713(14) 0.0333(6) Uani 1 1 d . . .
H6 H -0.0328 0.0931 0.3697 0.040 Uiso 1 1 calc R . .
C30 C 0.0214(5) 0.14442(17) 0.91337(14) 0.0315(6) Uani 1 1 d . . .
H30 H -0.1142 0.1060 0.9102 0.038 Uiso 1 1 calc R . .
C7 C 0.2484(5) 0.19465(17) 0.54877(14) 0.0303(6) Uani 1 1 d . . .
C8 C 0.3056(5) 0.34471(18) 0.57650(14) 0.0327(6) Uani 1 1 d . . .
H8 H 0.2811 0.4050 0.5918 0.039 Uiso 1 1 calc R . .
C31 C 0.4027(5) 0.20904(17) 0.93399(15) 0.0316(6) Uani 1 1 d . . .
H31 H 0.5667 0.2213 0.9471 0.038 Uiso 1 1 calc R . .
C9 C 0.5060(5) 0.30957(17) 0.55032(14) 0.0326(6) Uani 1 1 d . . .
H9 H 0.6412 0.3422 0.5455 0.039 Uiso 1 1 calc R . .
C32 C 0.3029(5) 0.55693(17) 1.13498(14) 0.0309(6) Uani 1 1 d . . .
C33 C 0.1849(5) 0.27497(18) 1.10816(14) 0.0336(6) Uani 1 1 d . . .
H33 H 0.2306 0.2326 1.1254 0.040 Uiso 1 1 calc R . .
C10 C -0.0304(4) 0.42349(16) 0.37155(14) 0.0282(5) Uani 1 1 d . . .
C11 C -0.0823(4) 0.22860(17) 0.40456(14) 0.0304(6) Uani 1 1 d . . .
H11 H -0.2340 0.2308 0.4183 0.036 Uiso 1 1 calc R . .
C34 C 0.2540(4) 0.13923(17) 0.93976(14) 0.0286(5) Uani 1 1 d . . .
C12 C 0.1384(5) 0.46677(19) 0.34839(16) 0.0383(7) Uani 1 1 d . . .
H12 H 0.2939 0.4814 0.3725 0.046 Uiso 1 1 calc R . .
N3 N 0.5051(4) 0.58210(18) 1.17929(15) 0.0466(6) Uani 1 1 d . . .
C13 C 0.0282(5) 0.39756(17) 0.43467(15) 0.0348(6) Uani 1 1 d . . .
H13A H 0.1672 0.4376 0.4674 0.042 Uiso 1 1 calc R . .
H13B H -0.1024 0.4056 0.4641 0.042 Uiso 1 1 calc R . .
C36 C -0.0458(5) 0.27985(18) 1.08254(15) 0.0341(6) Uani 1 1 d . . .
H36 H -0.1813 0.2415 1.0795 0.041 Uiso 1 1 calc R . .
C14 C -0.1475(5) 0.46599(18) 0.25589(15) 0.0373(6) Uani 1 1 d . . .
H14 H -0.1946 0.4800 0.2157 0.045 Uiso 1 1 calc R . .
C37 C 0.3273(5) 0.07108(17) 0.96552(15) 0.0346(6) Uani 1 1 d . . .
H37A H 0.2126 0.0598 0.9954 0.041 Uiso 1 1 calc R . .
H37B H 0.4795 0.0945 0.9973 0.041 Uiso 1 1 calc R . .
C38 C 0.2882(5) 0.47370(18) 1.06376(16) 0.0377(6) Uani 1 1 d . . .
H38A H 0.4439 0.4679 1.0478 0.045 Uiso 1 1 calc R . .
H38B H 0.1829 0.4787 1.0245 0.045 Uiso 1 1 calc R . .
C39 C -0.0368(5) 0.35274(17) 1.06213(15) 0.0324(6) Uani 1 1 d . . .
H39 H -0.1662 0.3719 1.0436 0.039 Uiso 1 1 calc R . .
C15 C 0.1455(5) 0.27455(18) 0.57610(15) 0.0323(6) Uani 1 1 d . . .
H15 H -0.0040 0.2799 0.5914 0.039 Uiso 1 1 calc R . .
C16 C 0.2537(5) 0.17677(17) 0.36276(14) 0.0322(6) Uani 1 1 d . . .
H16 H 0.3659 0.1383 0.3441 0.039 Uiso 1 1 calc R . .
C17 C 0.1435(5) 0.10412(19) 0.54065(17) 0.0409(7) Uani 1 1 d . . .
H17A H -0.0270 0.1016 0.5393 0.049 Uiso 1 1 calc R . .
H17B H 0.1752 0.0579 0.4935 0.049 Uiso 1 1 calc R . .
C40 C 0.0290(5) 0.21674(18) 0.89292(14) 0.0338(6) Uani 1 1 d . . .
H40 H -0.1006 0.2355 0.8740 0.041 Uiso 1 1 calc R . .
C18 C -0.3043(5) 0.42234(18) 0.28182(15) 0.0370(6) Uani 1 1 d . . .
H18 H -0.4600 0.4062 0.2578 0.044 Uiso 1 1 calc R . .
C41 C 0.3869(5) -0.16630(18) 0.78012(16) 0.0392(7) Uani 1 1 d . . .
H41 H 0.4072 -0.2180 0.7383 0.047 Uiso 1 1 calc R . .
C42 C 0.5610(5) -0.0954(2) 0.81318(16) 0.0394(7) Uani 1 1 d . . .
H42 H 0.7024 -0.0996 0.7926 0.047 Uiso 1 1 calc R . .
C19 C 0.0787(5) 0.4886(2) 0.28975(17) 0.0419(7) Uani 1 1 d . . .
H19 H 0.1919 0.5187 0.2734 0.050 Uiso 1 1 calc R . .
C20 C 0.4408(5) 0.04716(19) 0.59687(18) 0.0422(7) Uani 1 1 d . . .
H20 H 0.5075 0.0296 0.5523 0.051 Uiso 1 1 calc R . .
C43 C 0.1829(6) -0.1599(2) 0.80955(17) 0.0457(7) Uani 1 1 d . . .
H43 H 0.0570 -0.2072 0.7883 0.055 Uiso 1 1 calc R . .
C44 C 0.1633(5) -0.08316(19) 0.87105(16) 0.0397(7) Uani 1 1 d . . .
H44 H 0.0235 -0.0777 0.8925 0.048 Uiso 1 1 calc R . .
C45 C 0.1338(7) 0.6754(2) 1.22012(18) 0.0530(8) Uani 1 1 d . . .
H45 H 0.0059 0.7073 1.2334 0.064 Uiso 1 1 calc R . .
C21 C 0.5379(7) 0.0347(3) 0.6539(3) 0.0760(13) Uani 1 1 d . . .
H21 H 0.6766 0.0084 0.6493 0.091 Uiso 1 1 calc R . .
N4 N 0.1364(6) 0.10966(18) 0.66561(17) 0.0631(8) Uani 1 1 d . . .
C23 C 0.2483(10) 0.0939(2) 0.72423(19) 0.0803(16) Uani 1 1 d . . .
H23 H 0.1819 0.1090 0.7688 0.096 Uiso 1 1 calc R . .
C46 C 0.1144(5) 0.60227(19) 1.15413(16) 0.0399(7) Uani 1 1 d . . .
H46 H -0.0278 0.5826 1.1215 0.048 Uiso 1 1 calc R . .
C47 C 0.3382(8) 0.7021(2) 1.26649(18) 0.0594(10) Uani 1 1 d . . .
H47 H 0.3566 0.7527 1.3126 0.071 Uiso 1 1 calc R . .
C48 C 0.5161(7) 0.6537(3) 1.24446(19) 0.0608(10) Uani 1 1 d . . .
H48 H 0.6576 0.6717 1.2773 0.073 Uiso 1 1 calc R . .
C24 C 0.4489(10) 0.0576(3) 0.7177(3) 0.0823(16) Uani 1 1 d . . .
H24 H 0.5247 0.0487 0.7576 0.099 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'
N N 0.0061 0.0033 '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'
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
C16 Fe1 C7 123.94(11) . . ?
C16 Fe1 C15 160.74(11) . . ?
C7 Fe1 C15 40.77(11) . . ?
C16 Fe1 C8 157.14(11) . . ?
C7 Fe1 C8 68.56(10) . . ?
C15 Fe1 C8 40.65(11) . . ?
C16 Fe1 C1 107.43(11) . . ?
C7 Fe1 C1 40.84(10) . . ?
C15 Fe1 C1 68.50(11) . . ?
C8 Fe1 C1 68.41(11) . . ?
C16 Fe1 C5 68.77(10) . . ?
C7 Fe1 C5 157.83(11) . . ?
C15 Fe1 C5 121.71(11) . . ?
C8 Fe1 C5 106.86(10) . . ?
C1 Fe1 C5 159.58(10) . . ?
C16 Fe1 C2 40.78(10) . . ?
C7 Fe1 C2 160.34(11) . . ?
C15 Fe1 C2 157.22(11) . . ?
C8 Fe1 C2 121.38(10) . . ?
C1 Fe1 C2 123.47(11) . . ?
C5 Fe1 C2 40.68(10) . . ?
C16 Fe1 C9 122.04(12) . . ?
C7 Fe1 C9 68.52(10) . . ?
C15 Fe1 C9 68.04(11) . . ?
C8 Fe1 C9 40.15(11) . . ?
C1 Fe1 C9 40.88(10) . . ?
C5 Fe1 C9 122.84(10) . . ?
C2 Fe1 C9 107.21(11) . . ?
C16 Fe1 C11 68.46(11) . . ?
C7 Fe1 C11 122.20(10) . . ?
C15 Fe1 C11 107.84(11) . . ?
C8 Fe1 C11 123.88(11) . . ?
C1 Fe1 C11 157.97(10) . . ?
C5 Fe1 C11 41.07(10) . . ?
C2 Fe1 C11 68.48(11) . . ?
C9 Fe1 C11 159.77(11) . . ?
C16 Fe1 C6 40.74(11) . . ?
C7 Fe1 C6 107.86(10) . . ?
C15 Fe1 C6 124.25(11) . . ?
C8 Fe1 C6 160.55(12) . . ?
C1 Fe1 C6 122.23(11) . . ?
C5 Fe1 C6 68.84(10) . . ?
C2 Fe1 C6 68.52(11) . . ?
C9 Fe1 C6 158.08(12) . . ?
C11 Fe1 C6 40.59(11) . . ?
C28 Fe2 C33 68.80(10) . . ?
C28 Fe2 C36 69.00(10) . . ?
C33 Fe2 C36 40.81(11) . . ?
C28 Fe2 C40 122.83(10) . . ?
C33 Fe2 C40 158.59(12) . . ?
C36 Fe2 C40 122.44(12) . . ?
C28 Fe2 C39 40.83(10) . . ?
C33 Fe2 C39 68.49(11) . . ?
C36 Fe2 C39 40.85(10) . . ?
C40 Fe2 C39 107.51(11) . . ?
C28 Fe2 C29 107.19(10) . . ?
C33 Fe2 C29 158.97(12) . . ?
C36 Fe2 C29 158.88(12) . . ?
C40 Fe2 C29 40.93(11) . . ?
C39 Fe2 C29 122.83(11) . . ?
C28 Fe2 C34 158.56(11) . . ?
C33 Fe2 C34 107.07(11) . . ?
C36 Fe2 C34 122.49(10) . . ?
C40 Fe2 C34 68.73(10) . . ?
C39 Fe2 C34 159.06(11) . . ?
C29 Fe2 C34 68.70(10) . . ?
C28 Fe2 C27 40.73(10) . . ?
C33 Fe2 C27 40.82(11) . . ?
C36 Fe2 C27 68.71(11) . . ?
C40 Fe2 C27 159.16(11) . . ?
C39 Fe2 C27 68.37(11) . . ?
C29 Fe2 C27 122.80(11) . . ?
C34 Fe2 C27 122.51(10) . . ?
C28 Fe2 C31 122.48(11) . . ?
C33 Fe2 C31 123.08(11) . . ?
C36 Fe2 C31 159.15(11) . . ?
C40 Fe2 C31 68.36(11) . . ?
C39 Fe2 C31 158.68(11) . . ?
C29 Fe2 C31 40.38(11) . . ?
C34 Fe2 C31 40.88(10) . . ?
C27 Fe2 C31 107.62(11) . . ?
C28 Fe2 C30 158.95(11) . . ?
C33 Fe2 C30 122.71(11) . . ?
C36 Fe2 C30 107.21(11) . . ?
C40 Fe2 C30 40.48(10) . . ?
C39 Fe2 C30 122.90(11) . . ?
C29 Fe2 C30 68.46(11) . . ?
C34 Fe2 C30 40.97(10) . . ?
C27 Fe2 C30 158.96(11) . . ?
C31 Fe2 C30 68.43(11) . . ?
C9 C1 C7 107.9(2) . . ?
C9 C1 Fe1 69.86(14) . . ?
C7 C1 Fe1 70.05(14) . . ?
N1 C25 C44 121.6(3) . . ?
N1 C25 C37 116.9(2) . . ?
C44 C25 C37 121.5(3) . . ?
C42 N1 C25 117.5(2) . . ?
C33 C27 C28 108.1(2) . . ?
C33 C27 Fe2 69.25(15) . . ?
C28 C27 Fe2 69.42(15) . . ?
C39 C28 C27 107.7(2) . . ?
C39 C28 C38 126.5(2) . . ?
C27 C28 C38 125.7(2) . . ?
C39 C28 Fe2 69.82(15) . . ?
C27 C28 Fe2 69.85(15) . . ?
C38 C28 Fe2 129.32(19) . . ?
C16 C2 C5 108.4(2) . . ?
C16 C2 Fe1 69.42(14) . . ?
C5 C2 Fe1 69.66(14) . . ?
N4 C3 C20 123.3(3) . . ?
N4 C3 C17 119.0(3) . . ?
C20 C3 C17 117.7(3) . . ?
C18 N2 C10 116.9(2) . . ?
C40 C29 C31 108.0(2) . . ?
C40 C29 Fe2 69.51(15) . . ?
C31 C29 Fe2 69.99(15) . . ?
C2 C5 C11 107.5(2) . . ?
C2 C5 C13 126.4(2) . . ?
C11 C5 C13 126.1(2) . . ?
C2 C5 Fe1 69.66(14) . . ?
C11 C5 Fe1 69.78(13) . . ?
C13 C5 Fe1 125.82(18) . . ?
C11 C6 C16 108.1(2) . . ?
C11 C6 Fe1 69.98(15) . . ?
C16 C6 Fe1 69.40(14) . . ?
C40 C30 C34 108.2(2) . . ?
C40 C30 Fe2 69.37(15) . . ?
C34 C30 Fe2 69.55(14) . . ?
C15 C7 C1 107.4(2) . . ?
C15 C7 C17 126.5(3) . . ?
C1 C7 C17 126.1(3) . . ?
C15 C7 Fe1 69.52(14) . . ?
C1 C7 Fe1 69.11(13) . . ?
C17 C7 Fe1 127.83(18) . . ?
C9 C8 C15 108.3(2) . . ?
C9 C8 Fe1 69.98(15) . . ?
C15 C8 Fe1 69.80(16) . . ?
C29 C31 C34 108.7(2) . . ?
C29 C31 Fe2 69.63(15) . . ?
C34 C31 Fe2 69.78(15) . . ?
C8 C9 C1 108.3(2) . . ?
C8 C9 Fe1 69.87(15) . . ?
C1 C9 Fe1 69.26(14) . . ?
N3 C32 C46 121.9(3) . . ?
N3 C32 C38 116.1(3) . . ?
C46 C32 C38 121.9(2) . . ?
C27 C33 C36 108.3(2) . . ?
C27 C33 Fe2 69.94(15) . . ?
C36 C33 Fe2 69.82(15) . . ?
N2 C10 C12 122.2(2) . . ?
N2 C10 C13 116.6(2) . . ?
C12 C10 C13 121.2(2) . . ?
C6 C11 C5 107.9(2) . . ?
C6 C11 Fe1 69.43(14) . . ?
C5 C11 Fe1 69.15(14) . . ?
C31 C34 C30 106.9(2) . . ?
C31 C34 C37 126.7(2) . . ?
C30 C34 C37 126.3(2) . . ?
C31 C34 Fe2 69.34(15) . . ?
C30 C34 Fe2 69.48(15) . . ?
C37 C34 Fe2 128.03(18) . . ?
C10 C12 C19 119.6(3) . . ?
C32 N3 C48 116.5(3) . . ?
C5 C13 C10 112.1(2) . . ?
C39 C36 C33 107.5(2) . . ?
C39 C36 Fe2 69.73(15) . . ?
C33 C36 Fe2 69.38(15) . . ?
C19 C14 C18 118.2(2) . . ?
C34 C37 C25 111.2(2) . . ?
C32 C38 C28 110.8(2) . . ?
C28 C39 C36 108.3(2) . . ?
C28 C39 Fe2 69.35(15) . . ?
C36 C39 Fe2 69.43(15) . . ?
C7 C15 C8 108.1(2) . . ?
C7 C15 Fe1 69.71(15) . . ?
C8 C15 Fe1 69.54(15) . . ?
C2 C16 C6 108.1(2) . . ?
C2 C16 Fe1 69.80(15) . . ?
C6 C16 Fe1 69.86(15) . . ?
C3 C17 C7 110.5(2) . . ?
C29 C40 C30 108.1(2) . . ?
C29 C40 Fe2 69.55(15) . . ?
C30 C40 Fe2 70.15(15) . . ?
N2 C18 C14 124.4(2) . . ?
C43 C41 C42 117.7(3) . . ?
N1 C42 C41 124.5(3) . . ?
C14 C19 C12 118.6(3) . . ?
C21 C20 C3 118.4(3) . . ?
C41 C43 C44 118.8(3) . . ?
C25 C44 C43 120.0(3) . . ?
C47 C45 C46 119.3(3) . . ?
C24 C21 C20 122.9(4) . . ?
C3 N4 C23 115.4(3) . . ?
C24 C23 N4 121.1(4) . . ?
C45 C46 C32 119.8(3) . . ?
C48 C47 C45 117.8(3) . . ?
C47 C48 N3 124.7(3) . . ?
C21 C24 C23 118.9(4) . . ?
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 C16 2.041(3) . ?
Fe1 C7 2.050(2) . ?
Fe1 C15 2.048(3) . ?
Fe1 C8 2.044(3) . ?
Fe1 C1 2.038(2) . ?
Fe1 C5 2.046(2) . ?
Fe1 C2 2.046(2) . ?
Fe1 C9 2.046(3) . ?
Fe1 C11 2.054(2) . ?
Fe1 C6 2.047(3) . ?
Fe2 C28 2.037(3) . ?
Fe2 C33 2.034(3) . ?
Fe2 C36 2.039(3) . ?
Fe2 C40 2.042(3) . ?
Fe2 C39 2.043(3) . ?
Fe2 C29 2.042(3) . ?
Fe2 C34 2.053(3) . ?
Fe2 C27 2.043(3) . ?
Fe2 C31 2.047(3) . ?
Fe2 C30 2.052(3) . ?
C1 C9 1.426(4) . ?
C1 C7 1.426(4) . ?
C25 N1 1.336(3) . ?
C25 C44 1.373(4) . ?
C25 C37 1.510(4) . ?
N1 C42 1.336(4) . ?
C27 C33 1.421(4) . ?
C27 C28 1.420(4) . ?
C28 C39 1.423(4) . ?
C28 C38 1.511(4) . ?
C2 C16 1.424(4) . ?
C2 C5 1.422(4) . ?
C3 N4 1.360(4) . ?
C3 C20 1.361(4) . ?
C3 C17 1.501(4) . ?
N2 C18 1.343(3) . ?
N2 C10 1.343(3) . ?
C29 C40 1.428(4) . ?
C29 C31 1.412(4) . ?
C5 C11 1.438(4) . ?
C5 C13 1.503(4) . ?
C6 C11 1.422(4) . ?
C6 C16 1.423(4) . ?
C30 C40 1.416(4) . ?
C30 C34 1.437(4) . ?
C7 C15 1.427(4) . ?
C7 C17 1.508(3) . ?
C8 C9 1.404(4) . ?
C8 C15 1.421(4) . ?
C31 C34 1.432(4) . ?
C32 N3 1.333(4) . ?
C32 C46 1.385(4) . ?
C32 C38 1.516(4) . ?
C33 C36 1.420(4) . ?
C10 C12 1.386(4) . ?
C10 C13 1.513(3) . ?
C34 C37 1.502(3) . ?
C12 C19 1.388(4) . ?
N3 C48 1.350(5) . ?
C36 C39 1.425(4) . ?
C14 C19 1.374(4) . ?
C14 C18 1.378(4) . ?
C41 C43 1.368(4) . ?
C41 C42 1.371(4) . ?
C20 C21 1.329(5) . ?
C43 C44 1.387(4) . ?
C45 C47 1.361(5) . ?
C45 C46 1.368(4) . ?
C21 C24 1.341(7) . ?
N4 C23 1.420(6) . ?
C23 C24 1.359(7) . ?
C47 C48 1.366(6) . ?
