##############################################################################
###                                                                        ###
###        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 2.4.    #
#                                                                            #
# 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                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
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data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2009-10-12
_journal_date_accepted     2009-10-22
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue     11
_journal_page_first     m1437
_journal_page_last     m1437
_journal_paper_category     QM
_journal_coeditor_code     HB5138
_publ_contact_author_name     'Andrew D. Bond'
_publ_contact_author_address
;
 University of Southern Denmark
 Department of Physics and Chemistry
 Campusvej 55
 5230 Odense
 Denmark
;
_publ_contact_author_email     adb@chem.sdu.dk
_publ_contact_author_fax     '+45 6615 8780'
_publ_contact_author_phone     '+45 6650 2545'
_publ_section_title
;\
Trichlorido[(methyl{2-[methyl(2-pyridylmethyl)amino]ethyl}amino)acetonitrile]\
iron(III) methanol hemisolvate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Nielsen, Anne' .
;
 University of Southern Denmark
 Department of Physics and Chemistry
 Campusvej 55
 5230 Odense M
 Denmark
;
    'McKenzie, Christine J.' .
;
 University of Southern Denmark
 Department of Physics and Chemistry
 Campusvej 55
 5230 Odense M
 Denmark
;
    'Bond, Andrew D.' .
;
 University of Southern Denmark
 Department of Physics and Chemistry
 Campusvej 55
 5230 Odense M
 Denmark
;
data_I
_chemical_name_systematic
;
Trichlorido[(methyl{2-[methyl(2-
pyridylmethyl)amino]ethyl}amino)acetonitrile]iron(III) methanol hemisolvate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C12 H18 Cl3 Fe N4, 0.5(C H4 O)'
_chemical_formula_sum     'C12.50 H20 Cl3 Fe N4 O0.50'
_chemical_formula_iupac     '[Fe Cl3 (C12 H18 N4)], 0.5C H4 O'
_chemical_formula_weight     396.53
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C 2/c'
_symmetry_space_group_name_Hall     '-C 2yc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     34.243(2)
_cell_length_b     7.1331(5)
_cell_length_c     15.4835(11)
_cell_angle_alpha     90.00
_cell_angle_beta     116.733(3)
_cell_angle_gamma     90.00
_cell_volume     3377.8(4)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     5350
_cell_measurement_theta_min     2.63
_cell_measurement_theta_max     21.57
_cell_measurement_temperature     180(2)
_exptl_crystal_description     block
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.18
_exptl_crystal_size_mid     0.10
_exptl_crystal_size_min     0.10
_exptl_crystal_density_diffrn     1.559
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1632
_exptl_absorpt_coefficient_mu     1.368
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2004)'
_exptl_absorpt_correction_T_min     0.744
_exptl_absorpt_correction_T_max     0.875
_exptl_special_details
;
;
_diffrn_ambient_temperature     180(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker--Nonius X8 APEXII CCD'
_diffrn_measurement_method     'Thin-slice ω and φ'
_diffrn_reflns_number     38084
_diffrn_reflns_av_R_equivalents     0.0658
_diffrn_reflns_av_sigmaI/netI     0.0484
_diffrn_reflns_theta_min     3.74
_diffrn_reflns_theta_max     25.03
_diffrn_reflns_theta_full     25.03
_diffrn_measured_fraction_theta_max     0.981
_diffrn_measured_fraction_theta_full     0.981
_diffrn_reflns_limit_h_min     -37
_diffrn_reflns_limit_h_max     40
_diffrn_reflns_limit_k_min     -8
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     18
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     2937
_reflns_number_gt     2033
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0707
_refine_ls_R_factor_gt     0.0398
_refine_ls_wR_factor_gt     0.0976
_refine_ls_wR_factor_ref     0.1054
_refine_ls_goodness_of_fit_ref     1.067
_refine_ls_restrained_S_all     1.067
_refine_ls_number_reflns     2937
_refine_ls_number_parameters     196
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0478P)²+6.3520P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.481
_refine_diff_density_min     -0.453
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'Cl' 'Cl' 0.1484 0.1585
                         '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'
_computing_data_collection     'APEX2 (Bruker, 2004)'
_computing_cell_refinement     'SAINT (Bruker, 2004)'
_computing_data_reduction     'SAINT (Bruker, 2004)'
_computing_structure_solution     'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _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_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Fe Fe1 0.132445(17) 0.50145(7) 0.14178(4) 0.02864(18) Uani d . 1 . .
    Cl Cl1 0.19634(3) 0.65429(14) 0.23597(8) 0.0446(3) Uani d . 1 . .
    Cl Cl2 0.09339(3) 0.60710(15) 0.21941(7) 0.0419(3) Uani d . 1 . .
    Cl Cl3 0.10936(3) 0.71324(14) 0.01386(7) 0.0449(3) Uani d . 1 . .
    N N1 0.07912(9) 0.3232(4) 0.0431(2) 0.0303(7) Uani d . 1 . .
    N N2 0.16333(9) 0.3137(4) 0.0744(2) 0.0301(7) Uani d . 1 . .
    N N3 0.15694(10) 0.2550(4) 0.2523(2) 0.0310(7) Uani d . 1 . .
    C C1 0.03944(12) 0.3100(5) 0.0400(3) 0.0362(10) Uani d . 1 . .
    H H1A 0.0349 0.3647 0.0907 0.043 Uiso calc R 1 . .
    C C2 0.00547(13) 0.2210(6) -0.0332(3) 0.0425(11) Uani d . 1 . .
    H H2A -0.0225 0.2177 -0.0343 0.051 Uiso calc R 1 . .
    C C3 0.01180(14) 0.1367(6) -0.1051(3) 0.0476(11) Uani d . 1 . .
    H H3A -0.0115 0.0715 -0.1557 0.057 Uiso calc R 1 . .
    C C4 0.05248(14) 0.1471(6) -0.1034(3) 0.0439(11) Uani d . 1 . .
    H H4A 0.0576 0.0897 -0.1527 0.053 Uiso calc R 1 . .
    C C5 0.08561(12) 0.2433(5) -0.0281(3) 0.0334(9) Uani d . 1 . .
    C C6 0.12956(13) 0.2725(6) -0.0253(3) 0.0373(10) Uani d . 1 . .
    H H6A 0.1379 0.1584 -0.0494 0.045 Uiso calc R 1 . .
    H H6B 0.1279 0.3779 -0.0684 0.045 Uiso calc R 1 . .
    C C7 0.20174(12) 0.3989(6) 0.0690(3) 0.0399(10) Uani d . 1 . .
    H H7A 0.2138 0.3098 0.0392 0.060 Uiso calc R 1 . .
    H H7B 0.2241 0.4296 0.1344 0.060 Uiso calc R 1 . .
    H H7C 0.1927 0.5134 0.0300 0.060 Uiso calc R 1 . .
    C C8 0.17688(12) 0.1338(5) 0.1299(3) 0.0339(9) Uani d . 1 . .
    H H8A 0.2007 0.0754 0.1197 0.041 Uiso calc R 1 . .
    H H8B 0.1518 0.0460 0.1058 0.041 Uiso calc R 1 . .
    C C9 0.19227(12) 0.1686(5) 0.2357(3) 0.0310(9) Uani d . 1 . .
    H H9A 0.2012 0.0485 0.2714 0.037 Uiso calc R 1 . .
    H H9B 0.2180 0.2528 0.2604 0.037 Uiso calc R 1 . .
    C C10 0.12260(14) 0.1127(6) 0.2399(3) 0.0462(11) Uani d . 1 . .
    H H10A 0.1354 0.0147 0.2891 0.069 Uiso calc R 1 . .
    H H10B 0.1114 0.0564 0.1754 0.069 Uiso calc R 1 . .
    H H10C 0.0986 0.1739 0.2471 0.069 Uiso calc R 1 . .
    C C11 0.17554(14) 0.3223(6) 0.3534(3) 0.0466(11) Uani d . 1 . .
    H H11A 0.1968 0.4236 0.3625 0.056 Uiso calc R 1 . .
    H H11B 0.1518 0.3759 0.3655 0.056 Uiso calc R 1 . .
    C C12 0.19758(15) 0.1724(7) 0.4245(3) 0.0495(12) Uani d . 1 . .
    N N4 0.21605(14) 0.0568(6) 0.4803(3) 0.0660(12) Uani d . 1 . .
    C C1S 0.0000 0.3867(12) 0.2500 0.081(2) Uani d S 1 . .
    H H1S1 -0.0264 0.3589 0.1902 0.122 Uiso calc PR 0.50 . .
    H H1S2 0.0177 0.4799 0.2369 0.122 Uiso calc PR 0.50 . .
    H H1S3 -0.0084 0.4363 0.2983 0.122 Uiso calc PR 0.50 . .
    O O1S 0.0231(3) 0.2310(11) 0.2834(5) 0.103(3) Uani d P 0.50 . .
    H H1S 0.0438 0.2424 0.3402 0.155 Uiso d PR 0.50 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Fe1 N1 . 2.186(3) y
    Fe1 N2 . 2.235(3) y
    Fe1 N3 . 2.330(3) y
    Fe1 Cl1 . 2.2873(11) y
    Fe1 Cl2 . 2.2908(11) y
    Fe1 Cl3 . 2.3284(11) y
    N1 C1 . 1.341(5) ?
    N1 C5 . 1.345(5) ?
    N2 C6 . 1.484(5) ?
    N2 C7 . 1.484(4) ?
    N2 C8 . 1.497(5) ?
    N3 C9 . 1.479(4) ?
    N3 C11 . 1.480(5) ?
    N3 C10 . 1.499(5) ?
    C1 C2 . 1.362(5) ?
    C1 H1A . 0.950 ?
    C2 C3 . 1.365(6) ?
    C2 H2A . 0.950 ?
    C3 C4 . 1.383(6) ?
    C3 H3A . 0.950 ?
    C4 C5 . 1.388(5) ?
    C4 H4A . 0.950 ?
    C5 C6 . 1.501(5) ?
    C6 H6A . 0.990 ?
    C6 H6B . 0.990 ?
    C7 H7A . 0.980 ?
    C7 H7B . 0.980 ?
    C7 H7C . 0.980 ?
    C8 C9 . 1.500(5) ?
    C8 H8A . 0.990 ?
    C8 H8B . 0.990 ?
    C9 H9A . 0.990 ?
    C9 H9B . 0.990 ?
    C10 H10A . 0.980 ?
    C10 H10B . 0.980 ?
    C10 H10C . 0.980 ?
    C11 C12 . 1.476(6) ?
    C11 H11A . 0.990 ?
    C11 H11B . 0.990 ?
    C12 N4 . 1.155(5) ?
    C1S O1S . 1.326(9) ?
    C1S H1S1 . 0.980 ?
    C1S H1S2 . 0.980 ?
    C1S H1S3 . 0.980 ?
    O1S O1S 2 1.449(16) ?
    O1S H1S . 0.850 ?
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_3
    _geom_angle
    _geom_angle_publ_flag
    N1 Fe1 N2 . . 75.33(11) ?
    N1 Fe1 Cl1 . . 169.08(9) ?
    N2 Fe1 Cl1 . . 93.76(8) ?
    N1 Fe1 Cl2 . . 93.27(8) ?
    N2 Fe1 Cl2 . . 162.33(8) ?
    Cl1 Fe1 Cl2 . . 97.20(4) ?
    N1 Fe1 Cl3 . . 85.73(8) ?
    N2 Fe1 Cl3 . . 92.44(8) ?
    Cl1 Fe1 Cl3 . . 95.42(4) ?
    Cl2 Fe1 Cl3 . . 100.25(4) ?
    N1 Fe1 N3 . . 89.21(10) ?
    N2 Fe1 N3 . . 78.53(10) ?
    Cl1 Fe1 N3 . . 88.06(8) ?
    Cl2 Fe1 N3 . . 88.00(8) ?
    Cl3 Fe1 N3 . . 170.54(8) ?
    C1 N1 C5 . . 118.7(3) ?
    C1 N1 Fe1 . . 125.4(3) ?
    C5 N1 Fe1 . . 115.2(2) ?
    C6 N2 C7 . . 108.6(3) ?
    C6 N2 C8 . . 108.8(3) ?
    C7 N2 C8 . . 109.2(3) ?
    C6 N2 Fe1 . . 107.1(2) ?
    C7 N2 Fe1 . . 113.4(2) ?
    C8 N2 Fe1 . . 109.6(2) ?
    C9 N3 C11 . . 108.8(3) ?
    C9 N3 C10 . . 110.5(3) ?
    C11 N3 C10 . . 107.1(3) ?
    C9 N3 Fe1 . . 103.9(2) ?
    C11 N3 Fe1 . . 111.9(2) ?
    C10 N3 Fe1 . . 114.5(2) ?
    N1 C1 C2 . . 122.3(4) ?
    N1 C1 H1A . . 118.9 ?
    C2 C1 H1A . . 118.9 ?
    C1 C2 C3 . . 119.6(4) ?
    C1 C2 H2A . . 120.2 ?
    C3 C2 H2A . . 120.2 ?
    C2 C3 C4 . . 119.3(4) ?
    C2 C3 H3A . . 120.4 ?
    C4 C3 H3A . . 120.4 ?
    C3 C4 C5 . . 118.5(4) ?
    C3 C4 H4A . . 120.7 ?
    C5 C4 H4A . . 120.7 ?
    N1 C5 C4 . . 121.6(4) ?
    N1 C5 C6 . . 116.8(3) ?
    C4 C5 C6 . . 121.5(4) ?
    N2 C6 C5 . . 111.1(3) ?
    N2 C6 H6A . . 109.4 ?
    C5 C6 H6A . . 109.4 ?
    N2 C6 H6B . . 109.4 ?
    C5 C6 H6B . . 109.4 ?
    H6A C6 H6B . . 108.0 ?
    N2 C7 H7A . . 109.5 ?
    N2 C7 H7B . . 109.5 ?
    H7A C7 H7B . . 109.5 ?
    N2 C7 H7C . . 109.5 ?
    H7A C7 H7C . . 109.5 ?
    H7B C7 H7C . . 109.5 ?
    N2 C8 C9 . . 110.6(3) ?
    N2 C8 H8A . . 109.5 ?
    C9 C8 H8A . . 109.5 ?
    N2 C8 H8B . . 109.5 ?
    C9 C8 H8B . . 109.5 ?
    H8A C8 H8B . . 108.1 ?
    N3 C9 C8 . . 110.2(3) ?
    N3 C9 H9A . . 109.6 ?
    C8 C9 H9A . . 109.6 ?
    N3 C9 H9B . . 109.6 ?
    C8 C9 H9B . . 109.6 ?
    H9A C9 H9B . . 108.1 ?
    N3 C10 H10A . . 109.5 ?
    N3 C10 H10B . . 109.5 ?
    H10A C10 H10B . . 109.5 ?
    N3 C10 H10C . . 109.5 ?
    H10A C10 H10C . . 109.5 ?
    H10B C10 H10C . . 109.5 ?
    C12 C11 N3 . . 112.8(3) ?
    C12 C11 H11A . . 109.0 ?
    N3 C11 H11A . . 109.0 ?
    C12 C11 H11B . . 109.0 ?
    N3 C11 H11B . . 109.0 ?
    H11A C11 H11B . . 107.8 ?
    N4 C12 C11 . . 177.8(5) ?
    O1S C1S H1S1 . . 109.5 ?
    O1S C1S H1S2 . . 109.5 ?
    H1S1 C1S H1S2 . . 109.5 ?
    O1S C1S H1S3 . . 109.5 ?
    H1S1 C1S H1S3 . . 109.5 ?
    H1S2 C1S H1S3 . . 109.5 ?
    C1S O1S O1S . 2 56.9(4) ?
    C1S O1S H1S . . 113.4 ?
    O1S O1S H1S 2 . 150.8 ?
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
    N2 Fe1 N1 C1 . . . . 168.7(3) ?
    Cl1 Fe1 N1 C1 . . . . 165.9(3) ?
    Cl2 Fe1 N1 C1 . . . . 2.4(3) ?
    Cl3 Fe1 N1 C1 . . . . -97.6(3) ?
    N3 Fe1 N1 C1 . . . . 90.4(3) ?
    N2 Fe1 N1 C5 . . . . -21.2(2) ?
    Cl1 Fe1 N1 C5 . . . . -24.1(6) ?
    Cl2 Fe1 N1 C5 . . . . 172.5(2) ?
    Cl3 Fe1 N1 C5 . . . . 72.4(2) ?
    N3 Fe1 N1 C5 . . . . -99.6(3) ?
    N1 Fe1 N2 C6 . . . . 32.1(2) ?
    Cl1 Fe1 N2 C6 . . . . -148.5(2) ?
    Cl2 Fe1 N2 C6 . . . . 83.2(3) ?
    Cl3 Fe1 N2 C6 . . . . -52.9(2) ?
    N3 Fe1 N2 C6 . . . . 124.3(2) ?
    N1 Fe1 N2 C7 . . . . 151.8(3) ?
    Cl1 Fe1 N2 C7 . . . . -28.7(2) ?
    Cl2 Fe1 N2 C7 . . . . -157.0(2) ?
    Cl3 Fe1 N2 C7 . . . . 66.9(2) ?
    N3 Fe1 N2 C7 . . . . -116.0(2) ?
    N1 Fe1 N2 C8 . . . . -85.8(2) ?
    Cl1 Fe1 N2 C8 . . . . 93.7(2) ?
    Cl2 Fe1 N2 C8 . . . . -34.7(4) ?
    Cl3 Fe1 N2 C8 . . . . -170.7(2) ?
    N3 Fe1 N2 C8 . . . . 6.4(2) ?
    N1 Fe1 N3 C9 . . . . 97.7(2) ?
    N2 Fe1 N3 C9 . . . . 22.5(2) ?
    Cl1 Fe1 N3 C9 . . . . -71.7(2) ?
    Cl2 Fe1 N3 C9 . . . . -169.0(2) ?
    N1 Fe1 N3 C11 . . . . -145.1(3) ?
    N2 Fe1 N3 C11 . . . . 139.7(3) ?
    Cl1 Fe1 N3 C11 . . . . 45.5(2) ?
    Cl2 Fe1 N3 C11 . . . . -51.8(2) ?
    N1 Fe1 N3 C10 . . . . -22.9(3) ?
    N2 Fe1 N3 C10 . . . . -98.1(3) ?
    Cl1 Fe1 N3 C10 . . . . 167.7(3) ?
    Cl2 Fe1 N3 C10 . . . . 70.4(2) ?
    C5 N1 C1 C2 . . . . -0.9(5) ?
    Fe1 N1 C1 C2 . . . . 168.8(3) ?
    N1 C1 C2 C3 . . . . 2.0(6) ?
    C1 C2 C3 C4 . . . . -1.6(6) ?
    C2 C3 C4 C5 . . . . 0.1(6) ?
    C1 N1 C5 C4 . . . . -0.6(5) ?
    Fe1 N1 C5 C4 . . . . -171.3(3) ?
    C1 N1 C5 C6 . . . . 176.0(3) ?
    Fe1 N1 C5 C6 . . . . 5.3(4) ?
    C3 C4 C5 N1 . . . . 1.0(6) ?
    C3 C4 C5 C6 . . . . -175.5(4) ?
    C7 N2 C6 C5 . . . . -162.3(3) ?
    C8 N2 C6 C5 . . . . 78.9(4) ?
    Fe1 N2 C6 C5 . . . . -39.5(4) ?
    N1 C5 C6 N2 . . . . 24.1(5) ?
    C4 C5 C6 N2 . . . . -159.3(4) ?
    C6 N2 C8 C9 . . . . -152.1(3) ?
    C7 N2 C8 C9 . . . . 89.5(4) ?
    Fe1 N2 C8 C9 . . . . -35.3(3) ?
    C11 N3 C9 C8 . . . . -168.7(3) ?
    C10 N3 C9 C8 . . . . 74.0(4) ?
    Fe1 N3 C9 C8 . . . . -49.3(3) ?
    N2 C8 C9 N3 . . . . 59.5(4) ?
    C9 N3 C11 C12 . . . . -56.6(4) ?
    C10 N3 C11 C12 . . . . 62.9(4) ?
    Fe1 N3 C11 C12 . . . . -170.8(3) ?
