##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     'by TEXSAN for Windows v1.06'
_journal_date_recd_electronic     2002-10-25
_journal_date_accepted     2002-11-25
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2002
_journal_volume     58
_journal_issue     12
_journal_page_first     m775
_journal_page_last     m776
_journal_paper_category     EM
_publ_contact_author_name     'Richard E. Norman'
_publ_contact_author_address
;
Chemistry Department, CNSB-210
University of Louisiana at Monroe
Monroe, LA 71209
USA.
;
_publ_contact_author_email     rnorman@ulm.edu
_publ_contact_author_fax     '(318)342-1859'
_publ_contact_author_phone     '(318)342-1836'
_publ_section_title
;
Tris(2,2'-bipyridyl-N,N')iron(II) tetrachloroferrate(III)
;
loop_
    _publ_author_name
    _publ_author_address
    'L. Mihiri D. Ariyananda'
;
Chemistry Department, CNSB-210
University of Louisiana at Monroe
Monroe, LA  71209
USA
;
    'Richard E. Norman'
;
Chemistry Department, CNSB-210
University of Louisiana at Monroe
Monroe, LA  71209
USA
;
data_I
_chemical_formula_moiety     'C30 H24 Fe N6, 2Cl4 Fe'
_chemical_formula_sum     'C30 H24 Cl8 Fe3 N6'
_chemical_formula_structural     '[Fe (C10 H8 N2)3] [Fe Cl4]2'
_chemical_formula_analytical     ?
_chemical_formula_iupac     '[Fe (C10 H8 N2)3] [Fe Cl4]2'
_chemical_formula_weight     919.72
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    '   +x,   +y,   +z'
    '   -x,1/2+y,1/2-z'
    '   -x,   -y,   -z'
    '   +x,1/2-y,1/2+z'
_cell_length_a     18.6108(4)
_cell_length_b     10.7729(2)
_cell_length_c     18.5661(6)
_cell_angle_alpha     90
_cell_angle_beta     100.381(2)
_cell_angle_gamma     90
_cell_volume     3661.43(14)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     13360
_cell_measurement_theta_min     2.5
_cell_measurement_theta_max     30.0
_cell_measurement_temperature     100
_exptl_crystal_description     prism
_exptl_crystal_colour     'dark red'
_exptl_crystal_size_max     0.35
_exptl_crystal_size_mid     0.22
_exptl_crystal_size_min     0.20
_exptl_crystal_density_diffrn     1.668
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_F_000     1840.0
_exptl_absorpt_coefficient_mu     1.787
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min     0.600
_exptl_absorpt_correction_T_max     0.699
_exptl_special_details
;
;
_diffrn_ambient_temperature     100
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device
                   'Nonius KappaCCD (with Oxford Cryosystems Cryostream cooler)'
_diffrn_measurement_method     ' ω scans with κ offsets'
_diffrn_reflns_number     50254
_diffrn_reflns_av_R_equivalents     0.05380
_diffrn_reflns_av_sigmaI/netI     0.106
_diffrn_reflns_theta_min     2.5
_diffrn_reflns_theta_max     30.0
_diffrn_reflns_theta_full     30.0
_diffrn_measured_fraction_theta_max     0.99
_diffrn_measured_fraction_theta_full     0.99
_diffrn_reflns_limit_h_min     -23
_diffrn_reflns_limit_h_max     26
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -23
_diffrn_reflns_limit_l_max     26
_diffrn_reflns_reduction_process     'Lp corrections applied'
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_decay_%     none
_refine_special_details
;
Refinement of F².  The weighted R-factor wR and goodness
of fit are based on F², conventional R-factors R are based
on F.  R-factors based on F² are statistically about twice
as large as those based on F.
;
_reflns_number_total     10556
_reflns_number_gt     6113
_reflns_threshold_expression     I>3σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0555
_refine_ls_R_factor_gt     0.0427
_refine_ls_wR_factor_all     0.0856
_refine_ls_wR_factor_ref     0.0717
_refine_ls_goodness_of_fit_all     0.916
_refine_ls_goodness_of_fit_ref     1.020
_refine_ls_number_reflns     6113
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_number_constraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     sigma
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.0004|Fo|²]'
_refine_ls_shift/su_max     0.0000
_refine_diff_density_max     0.72
_refine_diff_density_min     -0.55
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack     ?
loop_
    _atom_type_symbol
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    C 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
    H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
    N 0.004 0.003
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
    Cl 0.132 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
    Fe 0.301 0.845
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
_computing_data_collection     'COLLECT (Nonius 2000)'
_computing_cell_refinement     'DENZO and SCALEPACK'
_computing_data_reduction     'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution
;
SIR92 (Altomare et al., 1993)
;
_computing_structure_refinement
               'TEXSAN for Windows (Molecular Structure Corporation, 1997-1999)'
_computing_publication_material     'TEXSAN for Windows'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_calc_attached_atom
    _atom_site_refinement_flags
    _atom_site_occupancy
    Fe1 0.75386(2) 0.05888(3) 0.99014(2) 0.01572(9) Uani d ? . 1.000
    Fe2 0.61693(2) 0.03489(4) 0.66489(2) 0.02168(10) Uani d ? . 1.000
    Fe3 0.88302(2) 0.54248(4) 0.82609(2) 0.02373(10) Uani d ? . 1.000
    Cl1 0.55849(4) 0.13717(7) 0.57039(4) 0.0372(2) Uani d ? . 1.000
    Cl2 0.66129(5) -0.13581(7) 0.62506(4) 0.0356(2) Uani d ? . 1.000
    Cl3 0.54023(4) -0.00386(7) 0.74024(4) 0.0305(2) Uani d ? . 1.000
    Cl4 0.70593(4) 0.14879(7) 0.72311(4) 0.0301(2) Uani d ? . 1.000
    Cl5 0.90394(6) 0.48621(7) 0.94071(4) 0.0448(2) Uani d ? . 1.000
    Cl6 0.89092(5) 0.74431(6) 0.81280(4) 0.0337(2) Uani d ? . 1.000
    Cl7 0.96732(4) 0.45352(6) 0.77338(4) 0.0266(2) Uani d ? . 1.000
    Cl8 0.77522(5) 0.47679(7) 0.77280(5) 0.0443(2) Uani d ? . 1.000
    N1 0.69408(11) 0.1980(2) 0.94529(10) 0.0165(5) Uani d ? . 1.000
    N2 0.79939(11) 0.1919(2) 1.05526(10) 0.0162(5) Uani d ? . 1.000
    N3 0.67552(12) 0.0184(2) 1.04435(11) 0.0192(6) Uani d ? . 1.000
    N4 0.70384(12) -0.0695(2) 0.92338(11) 0.0188(6) Uani d ? . 1.000
    N5 0.83083(12) 0.0819(2) 0.93264(10) 0.0175(5) Uani d ? . 1.000
    N6 0.81968(12) -0.0745(2) 1.03467(11) 0.0182(5) Uani d ? . 1.000
    C1 0.63720(10)
                 0.1907(2) 0.88873(13) 0.0202(7) Uani d ? . 1.000
    C2 0.5957(2) 0.2930(3) 0.86290(10)
                                     0.0250(7) Uani d ? . 1.000
    C3 0.6126(2) 0.4066(2) 0.8955(2) 0.0268(7) Uani d ? . 1.000
    C4 0.6712(2) 0.4162(2) 0.95240(10)
                                     0.0233(7) Uani d ? . 1.000
    C5 0.71060(10)
                 0.3107(2) 0.97675(13) 0.0177(6) Uani d ? . 1.000
    C6 0.77310(10)
                 0.3080(2) 1.03804(13) 0.0172(6) Uani d ? . 1.000
    C7 0.8041(2) 0.4122(2) 1.07440(10)
                                     0.0215(7) Uani d ? . 1.000
    C8 0.8643(2) 0.3993(2) 1.12930(10)
                                     0.0238(7) Uani d ? . 1.000
    C9 0.8920(2) 0.2818(2) 1.14680(13) 0.0221(7) Uani d ? . 1.000
    C10 0.85770(10)
                  0.1810(2) 1.10958(13) 0.0194(7) Uani d ? . 1.000
    C11 0.6630(2) 0.0736(2) 1.10590(10)
                                      0.0231(7) Uani d ? . 1.000
    C12 0.6048(2) 0.0420(3) 1.1388(2) 0.0277(8) Uani d ? . 1.000
    C13 0.5569(2) -0.0489(3) 1.1072(2) 0.0308(8) Uani d ? . 1.000
    C14 0.5684(2) -0.1058(3) 1.0441(2) 0.0273(8) Uani d ? . 1.000
    C15 0.6275(2) -0.0711(2) 1.01319(13) 0.0206(7) Uani d ? . 1.000
    C16 0.64630(10)
                  -0.1245(2) 0.94602(13) 0.0206(7) Uani d ? . 1.000
    C17 0.6087(2) -0.2223(3) 0.9075(2) 0.0313(8) Uani d ? . 1.000
    C18 0.6304(2) -0.2648(3) 0.8448(2) 0.0359(9) Uani d ? . 1.000
    C19 0.6896(2) -0.2113(2) 0.82210(10)
                                       0.0257(7) Uani d ? . 1.000
    C20 0.7248(2) -0.1132(2) 0.86242(13) 0.0214(7) Uani d ? . 1.000
    C21 0.8338(2) 0.1714(2) 0.88278(13) 0.0209(7) Uani d ? . 1.000
    C22 0.8894(2) 0.1781(3) 0.84280(10)
                                      0.0265(8) Uani d ? . 1.000
    C23 0.9449(2) 0.0921(3) 0.85460(10)
                                      0.0263(8) Uani d ? . 1.000
    C24 0.9425(2) -0.0009(2) 0.90620(10)
                                       0.0236(7) Uani d ? . 1.000
    C25 0.88540(10)
                  -0.0038(2) 0.94384(13) 0.0175(6) Uani d ? . 1.000
    C26 0.87680(10)
                  -0.0970(2) 0.99965(13) 0.0180(6) Uani d ? . 1.000
    C27 0.9215(2) -0.1997(2) 1.01670(10)
                                       0.0225(7) Uani d ? . 1.000
    C28 0.9107(2) -0.2784(2) 1.0729(2) 0.0256(7) Uani d ? . 1.000
    C29 0.8549(2) -0.2517(2) 1.11030(10)
                                       0.0253(7) Uani d ? . 1.000
    C30 0.8105(2) -0.1507(2) 1.08964(13) 0.0220(7) Uani d ? . 1.000
    H1 0.5977 0.0822 1.1825 0.033 Uiso calc ? . 1.000
    H2 0.5559 0.2851 0.8232 0.030 Uiso calc ? . 1.000
    H3 0.5841 0.4777 0.8790 0.032 Uiso calc ? . 1.000
    H4 0.6844 0.4944 0.9747 0.028 Uiso calc ? . 1.000
    H5 0.7841 0.4921 1.0617 0.026 Uiso calc ? . 1.000
    H6 0.8864 0.4700 1.1547 0.029 Uiso calc ? . 1.000
    H7 0.9339 0.2707 1.1838 0.026 Uiso calc ? . 1.000
    H8 0.8760 0.1003 1.1229 0.023 Uiso calc ? . 1.000
    H9 0.6955 0.1367 1.1275 0.028 Uiso calc ? . 1.000
    H10 0.6254 0.1126 0.8660 0.024 Uiso calc ? . 1.000
    H11 0.5164 -0.0719 1.1290 0.037 Uiso calc ? . 1.000
    H12 0.5360 -0.1686 1.0219 0.033 Uiso calc ? . 1.000
    H13 0.5684 -0.2595 0.9242 0.038 Uiso calc ? . 1.000
    H14 0.6047 -0.3307 0.8175 0.043 Uiso calc ? . 1.000
    H15 0.7060 -0.2408 0.7796 0.031 Uiso calc ? . 1.000
    H16 0.7653 -0.0754 0.8464 0.026 Uiso calc ? . 1.000
    H17 0.7962 0.2322 0.8748 0.025 Uiso calc ? . 1.000
    H18 0.8894 0.2418 0.8074 0.032 Uiso calc ? . 1.000
    H19 0.9840 0.0961 0.8282 0.032 Uiso calc ? . 1.000
    H20 0.9800 -0.0618 0.9152 0.028 Uiso calc ? . 1.000
    H21 0.9595 -0.2161 0.9899 0.027 Uiso calc ? . 1.000
    H22 0.9410 -0.3490 1.0853 0.031 Uiso calc ? . 1.000
    H23 0.8472 -0.3026 1.1499 0.030 Uiso calc ? . 1.000
    H24 0.7718 -0.1342 1.1154 0.026 Uiso calc ? . 1.000
_geom_special_details
;
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Fe1 N1 . . 1.960(2) yes
    Fe1 N2 . . 1.966(2) yes
    Fe1 N3 . . 1.964(2) yes
    Fe1 N4 . . 1.975(2) yes
    Fe1 N5 . . 1.950(2) yes
    Fe1 N6 . . 1.971(2) yes
    FE2 CL1 . . 2.1880(8) yes
    FE2 CL2 . . 2.1978(8) yes
    FE2 CL3 . . 2.2109(8) yes
    FE2 CL4 . . 2.1847(7) yes
    FE3 CL5 . . 2.1793(8) yes
    FE3 CL6 . . 2.1962(8) yes
    FE3 CL7 . . 2.2116(8) yes
    FE3 CL8 . . 2.1884(9) yes
    N1 C1 . . 1.353(3) no
    N1 C5 . . 1.358(3) no
    N2 C6 . . 1.360(3) no
    N2 C10 . . 1.347(3) no
    N3 C11 . . 1.345(3) no
    N3 C15 . . 1.370(3) no
    N4 C16 . . 1.355(3) no
    N4 C20 . . 1.347(3) no
    N5 C21 . . 1.345(3) no
    N5 C25 . . 1.361(3) no
    N6 C26 . . 1.363(4) no
    N6 C30 . . 1.344(3) no
    C1 C2 . . 1.381(4) no
    C1 H10 . . 0.95 no
    C2 C3 . . 1.376(4) no
    C2 H2 . . 0.95 no
    C3 C4 . . 1.380(4) no
    C3 H3 . . 0.95 no
    C4 C5 . . 1.384(3) no
    C4 H4 . . 0.95 no
    C5 C6 . . 1.473(3) no
    C6 C7 . . 1.382(3) no
    C7 C8 . . 1.379(4) no
    C7 H5 . . 0.95 no
    C8 C9 . . 1.383(4) no
    C8 H6 . . 0.95 no
    C9 C10 . . 1.380(3) no
    C9 H7 . . 0.95 no
    C10 H8 . . 0.95 no
    C11 C12 . . 1.378(4) no
    C11 H9 . . 0.95 no
    C12 C13 . . 1.382(4) no
    C12 H1 . . 0.95 no
    C13 C14 . . 1.373(4) no
    C13 H11 . . 0.95 no
    C14 C15 . . 1.379(4) no
    C14 H12 . . 0.95 no
    C15 C16 . . 1.472(4) no
    C16 C17 . . 1.390(4) no
    C17 C18 . . 1.377(4) no
    C17 H13 . . 0.95 no
    C18 C19 . . 1.375(4) no
    C18 H14 . . 0.95 no
    C19 C20 . . 1.390(4) no
    C19 H15 . . 0.95 no
    C20 H16 . . 0.95 no
    C21 C22 . . 1.380(4) no
    C21 H17 . . 0.95 no
    C22 C23 . . 1.375(4) no
    C22 H18 . . 0.95 no
    C23 C24 . . 1.392(4) no
    C23 H19 . . 0.95 no
    C24 C25 . . 1.373(4) no
    C24 H20 . . 0.95 no
    C25 C26 . . 1.472(4) no
    C26 C27 . . 1.387(4) no
    C27 C28 . . 1.387(4) no
    C27 H21 . . 0.95 no
    C28 C29 . . 1.378(4) no
    C28 H22 . . 0.95 no
    C29 C30 . . 1.379(4) no
    C29 H23 . . 0.95 no
    C30 H24 . . 0.95 no
loop_
    _geom_contact_atom_site_label_1
    _geom_contact_atom_site_label_2
    _geom_contact_distance
    _geom_contact_site_symmetry_1
    _geom_contact_site_symmetry_2
    _geom_contact_publ_flag
    Cl1 C4 3.345(3) . 4_554 no
    Cl1 C17 3.549(3) . 2_656 no
    Cl1 C3 3.599(3) . 4_554 no
    Cl2 C14 3.472(3) . 4_544 no
    Cl3 C3 3.576(3) . 2_646 no
    Cl4 C21 3.459(3) . . no
    Cl4 C1 3.566(3) . . no
    Cl5 C7 3.452(3) . . no
    Cl5 C28 3.515(3) . 1_565 no
    Cl6 C24 3.295(3) . 1_565 no
    Cl7 C23 3.457(3) . 2_756 no
    Cl7 C9 3.568(3) . 4_554 no
    Cl8 C11 3.454(3) . 4_554 no
    C14 C14 3.587(6) . 3_657 no
    C23 C27 3.331(4) . 3_757 no
    C23 C28 3.430(4) . 3_757 no
    C24 C27 3.438(4) . 3_757 no
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N1 Fe1 N2 . . . 81.53(8) yes
    N1 Fe1 N3 . . . 88.31(9) yes
    N1 Fe1 N4 . . . 95.82(8) yes
    N1 Fe1 N5 . . . 94.98(9) yes
    N1 Fe1 N6 . . . 176.24(9) yes
    N2 Fe1 N3 . . . 97.13(9) yes
    N2 Fe1 N4 . . . 177.18(9) yes
    N2 Fe1 N5 . . . 88.07(9) yes
    N2 Fe1 N6 . . . 96.14(8) yes
    N3 Fe1 N4 . . . 81.76(9) yes
    N3 Fe1 N5 . . . 174.21(9) yes
    N3 Fe1 N6 . . . 94.92(9) yes
    N4 Fe1 N5 . . . 93.16(9) yes
    N4 Fe1 N6 . . . 86.55(8) yes
    N5 Fe1 N6 . . . 81.95(9) yes
    CL1 FE2 CL2 . . . 108.31(3) no
    CL1 FE2 CL3 . . . 108.55(3) no
    CL1 FE2 CL4 . . . 109.69(3) no
    CL2 FE2 CL3 . . . 112.29(3) no
    CL2 FE2 CL4 . . . 109.82(3) no
    CL3 FE2 CL4 . . . 108.14(3) no
    CL5 FE3 CL6 . . . 112.41(3) no
    CL5 FE3 CL7 . . . 107.18(4) no
    CL5 FE3 CL8 . . . 109.84(4) no
    CL6 FE3 CL7 . . . 108.19(3) no
    CL6 FE3 CL8 . . . 110.11(4) no
    CL7 FE3 CL8 . . . 109.00(3) no
    Fe1 N1 C1 . . . 126.2(2) no
    Fe1 N1 C5 . . . 115.7(2) no
    C1 N1 C5 . . . 118.1(2) no
    Fe1 N2 C6 . . . 115.4(2) no
    Fe1 N2 C10 . . . 126.7(2) no
    C6 N2 C10 . . . 117.6(2) no
    Fe1 N3 C11 . . . 126.6(2) no
    Fe1 N3 C15 . . . 115.3(2) no
    C11 N3 C15 . . . 118.0(2) no
    Fe1 N4 C16 . . . 114.9(2) no
    Fe1 N4 C20 . . . 126.7(2) no
    C16 N4 C20 . . . 118.2(2) no
    Fe1 N5 C21 . . . 126.4(2) no
    Fe1 N5 C25 . . . 115.6(2) no
    C21 N5 C25 . . . 118.0(2) no
    Fe1 N6 C26 . . . 114.1(2) no
    Fe1 N6 C30 . . . 127.5(2) no
    C26 N6 C30 . . . 118.1(2) no
    N1 C1 C2 . . . 122.3(2) no
    N1 C1 H10 . . . 118.9 no
    C2 C1 H10 . . . 118.9 no
    C1 C2 C3 . . . 119.2(2) no
    C1 C2 H2 . . . 120.4 no
    C3 C2 H2 . . . 120.4 no
    C2 C3 C4 . . . 119.4(2) no
    C2 C3 H3 . . . 120.3 no
    C4 C3 H3 . . . 120.3 no
    C3 C4 C5 . . . 119.2(2) no
    C3 C4 H4 . . . 120.4 no
    C5 C4 H4 . . . 120.4 no
    N1 C5 C4 . . . 121.9(2) no
    N1 C5 C6 . . . 113.6(2) no
    C4 C5 C6 . . . 124.5(2) no
    N2 C6 C5 . . . 113.6(2) no
    N2 C6 C7 . . . 122.1(2) no
    C5 C6 C7 . . . 124.3(2) no
    C6 C7 C8 . . . 119.4(2) no
    C6 C7 H5 . . . 120.3 no
    C8 C7 H5 . . . 120.3 no
    C7 C8 C9 . . . 119.0(2) no
    C7 C8 H6 . . . 120.5 no
    C9 C8 H6 . . . 120.5 no
    C8 C9 C10 . . . 118.9(2) no
    C8 C9 H7 . . . 120.6 no
    C10 C9 H7 . . . 120.6 no
    N2 C10 C9 . . . 123.0(2) no
    N2 C10 H8 . . . 118.5 no
    C9 C10 H8 . . . 118.5 no
    N3 C11 C12 . . . 122.5(3) no
    N3 C11 H9 . . . 118.7 no
    C12 C11 H9 . . . 118.7 no
    C11 C12 C13 . . . 119.0(3) no
    C11 C12 H1 . . . 120.5 no
    C13 C12 H1 . . . 120.5 no
    C12 C13 C14 . . . 119.4(3) no
    C12 C13 H11 . . . 120.3 no
    C14 C13 H11 . . . 120.3 no
    C13 C14 C15 . . . 119.5(3) no
    C13 C14 H12 . . . 120.2 no
    C15 C14 H12 . . . 120.2 no
    N3 C15 C14 . . . 121.5(3) no
    N3 C15 C16 . . . 113.3(2) no
    C14 C15 C16 . . . 125.1(2) no
    N4 C16 C15 . . . 114.4(2) no
    N4 C16 C17 . . . 121.7(3) no
    C15 C16 C17 . . . 123.9(3) no
    C16 C17 C18 . . . 119.3(3) no
    C16 C17 H13 . . . 120.4 no
    C18 C17 H13 . . . 120.4 no
    C17 C18 C19 . . . 119.6(3) no
    C17 C18 H14 . . . 120.2 no
    C19 C18 H14 . . . 120.2 no
    C18 C19 C20 . . . 118.6(3) no
    C18 C19 H15 . . . 120.7 no
    C20 C19 H15 . . . 120.7 no
    N4 C20 C19 . . . 122.6(3) no
    N4 C20 H16 . . . 118.7 no
    C19 C20 H16 . . . 118.7 no
    N5 C21 C22 . . . 122.4(3) no
    N5 C21 H17 . . . 118.8 no
    C22 C21 H17 . . . 118.8 no
    C21 C22 C23 . . . 119.5(3) no
    C21 C22 H18 . . . 120.2 no
    C23 C22 H18 . . . 120.2 no
    C22 C23 C24 . . . 118.6(3) no
    C22 C23 H19 . . . 120.7 no
    C24 C23 H19 . . . 120.7 no
    C23 C24 C25 . . . 119.3(3) no
    C23 C24 H20 . . . 120.3 no
    C25 C24 H20 . . . 120.3 no
    N5 C25 C24 . . . 122.1(2) no
    N5 C25 C26 . . . 113.4(2) no
    C24 C25 C26 . . . 124.5(2) no
    N6 C26 C25 . . . 114.1(2) no
    N6 C26 C27 . . . 121.4(2) no
    C25 C26 C27 . . . 124.5(3) no
    C26 C27 C28 . . . 119.8(3) no
    C26 C27 H21 . . . 120.1 no
    C28 C27 H21 . . . 120.1 no
    C27 C28 C29 . . . 118.4(3) no
    C27 C28 H22 . . . 120.8 no
    C29 C28 H22 . . . 120.8 no
    C28 C29 C30 . . . 119.5(3) no
    C28 C29 H23 . . . 120.2 no
    C30 C29 H23 . . . 120.2 no
    N6 C30 C29 . . . 122.7(3) no
    N6 C30 H24 . . . 118.6 no
    C29 C30 H24 . . . 118.6 no
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    Fe1 N1 C1 C2 . . . . 176.6(2) no
    Fe1 N1 C5 C4 . . . . -177.7(2) no
    Fe1 N1 C5 C6 . . . . 2.0(3) no
    Fe1 N2 C6 C5 . . . . 4.8(3) no
    Fe1 N2 C6 C7 . . . . -173.8(2) no
    Fe1 N2 C10 C9 . . . . 171.6(2) no
    Fe1 N3 C11 C12 . . . . 177.5(2) no
    Fe1 N3 C15 C14 . . . . -177.9(2) no
    Fe1 N3 C15 C16 . . . . 2.8(3) no
    Fe1 N4 C16 C15 . . . . 5.0(3) no
    Fe1 N4 C16 C17 . . . . -175.6(2) no
    Fe1 N4 C20 C19 . . . . 174.4(2) no
    Fe1 N5 C21 C22 . . . . -177.8(2) no
    Fe1 N5 C25 C24 . . . . 178.7(2) no
    Fe1 N5 C25 C26 . . . . -1.6(2) no
    Fe1 N6 C26 C25 . . . . 10.1(3) no
    Fe1 N6 C26 C27 . . . . -169.9(2) no
    Fe1 N6 C30 C29 . . . . 171.1(2) no
    N1 Fe1 N2 C6 . . . . -2.9(2) no
    N1 Fe1 N2 C10 . . . . -175.9(2) no
    N1 Fe1 N3 C11 . . . . -80.6(2) no
    N1 Fe1 N3 C15 . . . . 96.0(2) no
    N1 Fe1 N4 C16 . . . . -90.2(2) no
    N1 Fe1 N4 C20 . . . . 95.6(2) no
    N1 Fe1 N5 C21 . . . . 1.8(2) no
    N1 Fe1 N5 C25 . . . . -176.6(2) no
    N1 Fe1 N6 C26 . . . . -44.0(10)
                                 no
    N1 Fe1 N6 C30 . . . . 143.0(10)
                                 no
    N1 C1 C2 C3 . . . . 0.2(4) no
    N1 C5 C4 C3 . . . . 1.3(4) no
    N1 C5 C6 N2 . . . . -4.4(3) no
    N1 C5 C6 C7 . . . . 174.1(3) no
    N2 Fe1 N1 C1 . . . . -177.0(2) no
    N2 Fe1 N1 C5 . . . . 0.4(2) no
    N2 Fe1 N3 C11 . . . . 0.7(2) no
    N2 Fe1 N3 C15 . . . . 177.2(2) no
    N2 Fe1 N4 C16 . . . . -70(2) no
    N2 Fe1 N4 C20 . . . . 116(2) no
    N2 Fe1 N5 C21 . . . . -79.6(2) no
    N2 Fe1 N5 C25 . . . . 102.0(2) no
    N2 Fe1 N6 C26 . . . . -95.8(2) no
    N2 Fe1 N6 C30 . . . . 90.9(2) no
    N2 C6 C5 C4 . . . . 175.3(3) no
    N2 C6 C7 C8 . . . . 0.9(4) no
    N2 C10 C9 C8 . . . . 1.9(4) no
    N3 Fe1 N1 C1 . . . . -79.5(2) no
    N3 Fe1 N1 C5 . . . . 97.8(2) no
    N3 Fe1 N2 C6 . . . . -90.1(2) no
    N3 Fe1 N2 C10 . . . . 96.9(2) no
    N3 Fe1 N4 C16 . . . . -2.8(2) no
    N3 Fe1 N4 C20 . . . . -177.0(2) no
    N3 Fe1 N5 C21 . . . . 126.3(8) no
    N3 Fe1 N5 C25 . . . . -52.1(9) no
    N3 Fe1 N6 C26 . . . . 166.4(2) no
    N3 Fe1 N6 C30 . . . . -6.8(2) no
    N3 C11 C12 C13 . . . . -0.6(4) no
    N3 C15 C14 C13 . . . . 0.5(4) no
    N3 C15 C16 N4 . . . . -5.1(3) no
    N3 C15 C16 C17 . . . . 175.5(2) no
    N4 Fe1 N1 C1 . . . . 2.1(2) no
    N4 Fe1 N1 C5 . . . . 179.4(2) no
    N4 Fe1 N2 C6 . . . . -23(2) no
    N4 Fe1 N2 C10 . . . . 164(2) no
    N4 Fe1 N3 C11 . . . . -176.7(2) no
    N4 Fe1 N3 C15 . . . . -0.2(2) no
    N4 Fe1 N5 C21 . . . . 97.9(2) no
    N4 Fe1 N5 C25 . . . . -80.5(2) no
    N4 Fe1 N6 C26 . . . . 85.0(2) no
    N4 Fe1 N6 C30 . . . . -88.2(2) no
    N4 C16 C15 C14 . . . . 175.6(2) no
    N4 C16 C17 C18 . . . . 0.2(4) no
    N4 C20 C19 C18 . . . . 0.8(4) no
    N5 Fe1 N1 C1 . . . . 95.8(2) no
    N5 Fe1 N1 C5 . . . . -86.9(2) no
    N5 Fe1 N2 C6 . . . . 92.4(2) no
    N5 Fe1 N2 C10 . . . . -80.6(2) no
    N5 Fe1 N3 C11 . . . . 154.6(7) no
    N5 Fe1 N3 C15 . . . . -28.9(9) no
    N5 Fe1 N4 C16 . . . . 174.4(2) no
    N5 Fe1 N4 C20 . . . . 0.2(2) no
    N5 Fe1 N6 C26 . . . . -8.7(2) no
    N5 Fe1 N6 C30 . . . . 178.1(2) no
    N5 C21 C22 C23 . . . . -1.1(4) no
    N5 C25 C24 C23 . . . . -0.2(4) no
    N5 C25 C26 N6 . . . . -5.6(3) no
    N5 C25 C26 C27 . . . . 174.4(2) no
    N6 Fe1 N1 C1 . . . . 131.0(10)
                                no
    N6 Fe1 N1 C5 . . . . -52.0(10)
                                no
    N6 Fe1 N2 C6 . . . . 174.1(2) no
    N6 Fe1 N2 C10 . . . . 1.1(2) no
    N6 Fe1 N3 C11 . . . . 97.5(2) no
    N6 Fe1 N3 C15 . . . . -85.9(2) no
    N6 Fe1 N4 C16 . . . . 92.7(2) no
    N6 Fe1 N4 C20 . . . . -81.5(2) no
    N6 Fe1 N5 C21 . . . . -176.1(2) no
    N6 Fe1 N5 C25 . . . . 5.6(2) no
    N6 C26 C25 C24 . . . . 174.1(2) no
    N6 C26 C27 C28 . . . . -3.2(4) no
    N6 C30 C29 C28 . . . . -1.0(4) no
    C1 N1 C5 C4 . . . . -0.1(4) no
    C1 N1 C5 C6 . . . . 179.6(2) no
    C1 C2 C3 C4 . . . . 1.0(5) no
    C2 C1 N1 C5 . . . . -0.6(4) no
    C2 C3 C4 C5 . . . . -1.7(4) no
    C3 C4 C5 C6 . . . . -178.4(3) no
    C4 C5 C6 C7 . . . . -6.2(4) no
    C5 C6 N2 C10 . . . . 178.4(2) no
    C5 C6 C7 C8 . . . . -177.5(3) no
    C6 N2 C10 C9 . . . . -1.3(4) no
    C6 C7 C8 C9 . . . . -0.2(4) no
    C7 C6 N2 C10 . . . . -0.2(4) no
    C7 C8 C9 C10 . . . . -1.1(4) no
    C11 N3 C15 C14 . . . . -1.0(4) no
    C11 N3 C15 C16 . . . . 179.7(2) no
    C11 C12 C13 C14 . . . . 0.1(4) no
    C12 C11 N3 C15 . . . . 1.0(4) no
    C12 C13 C14 C15 . . . . -0.1(4) no
    C13 C14 C15 C16 . . . . 179.8(3) no
    C14 C15 C16 C17 . . . . -3.8(4) no
    C15 C16 N4 C20 . . . . 179.8(2) no
    C15 C16 C17 C18 . . . . 179.5(3) no
    C16 N4 C20 C19 . . . . 0.4(4) no
    C16 C17 C18 C19 . . . . 1.0(5) no
    C17 C16 N4 C20 . . . . -0.9(4) no
    C17 C18 C19 C20 . . . . -1.5(4) no
    C21 N5 C25 C24 . . . . 0.2(3) no
    C21 N5 C25 C26 . . . . 179.8(2) no
    C21 C22 C23 C24 . . . . 1.0(4) no
    C22 C21 N5 C25 . . . . 0.5(4) no
    C22 C23 C24 C25 . . . . -0.3(4) no
    C23 C24 C25 C26 . . . . -179.9(2) no
    C24 C25 C26 C27 . . . . -6.0(4) no
    C25 C26 N6 C30 . . . . -175.9(2) no
    C25 C26 C27 C28 . . . . 176.8(2) no
    C26 N6 C30 C29 . . . . -1.9(4) no
    C26 C27 C28 C29 . . . . 0.2(4) no
    C27 C26 N6 C30 . . . . 4.1(3) no
    C27 C28 C29 C30 . . . . 1.9(4) no
