##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, 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_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
cis-Dichloro[tris(2-benzimidazolylmethyl)amine]iron(III) chloride ethanol
dihydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C24 H21 Cl2 Fe N7 + , Cl - , C2 H6 O , 2H2 O'
_chemical_formula_sum     'C26 H31 Cl3 Fe N7 O3'
_chemical_formula_iupac     '[Fe Cl2 (C24 H21 N7)] Cl , C2 H6 O , 2H2 O'
_chemical_formula_weight     651.78
_chemical_melting_point     ?
_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, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     10.3541(12)
_cell_length_b     13.5873(15)
_cell_length_c     21.746(3)
_cell_angle_alpha     90.00
_cell_angle_beta     103.791(5)
_cell_angle_gamma     90.00
_cell_volume     2971.1(6)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     2889
_cell_measurement_theta_min     2.44
_cell_measurement_theta_max     23.16
_cell_measurement_temperature     298(2)
_exptl_crystal_description     needle
_exptl_crystal_colour     red
_exptl_crystal_size_max     0.44
_exptl_crystal_size_mid     0.06
_exptl_crystal_size_min     0.06
_exptl_crystal_density_diffrn     1.457
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1348
_exptl_absorpt_coefficient_mu     0.818
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 2000)'
_exptl_absorpt_correction_T_min     0.7148
_exptl_absorpt_correction_T_max     0.9526
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     298(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     13948
_diffrn_reflns_av_R_equivalents     0.040
_diffrn_reflns_av_sigmaI/netI     0.052
_diffrn_reflns_theta_min     1.78
_diffrn_reflns_theta_max     25.00
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -16
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -25
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
 ?
;
_reflns_number_total     5216
_reflns_number_gt     3851
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0642
_refine_ls_R_factor_gt     0.0441
_refine_ls_wR_factor_gt     0.104
_refine_ls_wR_factor_ref     0.113
_refine_ls_goodness_of_fit_ref     0.97
_refine_ls_restrained_S_all     0.99
_refine_ls_number_reflns     5216
_refine_ls_number_parameters     395
_refine_ls_number_restraints     42
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
               'calc w = 1/[σ²(Fo²)+(0.0616P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens
                           'water H atoms from \DF, others placed geometrically'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.45
_refine_diff_density_min     -0.27
_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     'SMART (Bruker, 2000)'
_computing_cell_refinement     'SAINT (Bruker, 2000)'
_computing_data_reduction     SAINT
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material     SHELXTL/PC
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 0.04350(4) 0.78744(3) 0.69286(2) 0.02969(14) Uani d . 1 . .
    Cl Cl1 0.13300(8) 0.91236(6) 0.75622(4) 0.0457(2) Uani d . 1 . .
    Cl Cl2 -0.01003(8) 0.69246(6) 0.77248(4) 0.0425(2) Uani d . 1 . .
    N N1 -0.0395(2) 0.66172(17) 0.62146(11) 0.0303(6) Uani d . 1 . .
    N N2 -0.1589(2) 0.81868(17) 0.65803(11) 0.0310(6) Uani d . 1 . .
    N N3 -0.3619(2) 0.77724(19) 0.60591(13) 0.0394(7) Uani d . 1 . .
    H H3 -0.4266 0.7417 0.5853 0.047 Uiso d R 1 . .
    N N4 0.2077(2) 0.69665(17) 0.69087(12) 0.0337(6) Uani d . 1 . .
    N N5 0.2905(2) 0.5533(2) 0.67106(13) 0.0426(7) Uani d . 1 . .
    H H5A 0.2932 0.4935 0.6584 0.051 Uiso d R 1 . .
    N N6 0.0700(2) 0.84907(17) 0.60750(11) 0.0323(6) Uani d . 1 . .
    N N7 0.0833(2) 0.82359(19) 0.50866(12) 0.0391(6) Uani d . 1 . .
    H H7A 0.0765 0.7943 0.4730 0.047 Uiso d R 1 . .
    C C1 -0.1811(3) 0.6482(2) 0.62324(16) 0.0374(7) Uani d . 1 . .
    H H1A -0.1871 0.6084 0.6595 0.045 Uiso d R 1 . .
    H H1B -0.2298 0.6155 0.5851 0.045 Uiso d R 1 . .
    C C2 -0.2358(3) 0.7470(2) 0.62845(15) 0.0334(7) Uani d . 1 . .
    C C3 -0.2399(3) 0.9012(2) 0.65456(14) 0.0328(7) Uani d . 1 . .
    C C4 -0.3692(3) 0.8743(2) 0.62206(15) 0.0384(8) Uani d . 1 . .
    C C5 -0.4716(3) 0.9433(3) 0.61094(19) 0.0563(10) Uani d . 1 . .
    H H5 -0.5580 0.9261 0.5904 0.068 Uiso d R 1 . .
    C C6 -0.4392(4) 1.0367(3) 0.63196(19) 0.0592(11) Uani d . 1 . .
    H H6 -0.5052 1.0846 0.6247 0.071 Uiso d R 1 . .
    C C7 -0.3119(3) 1.0632(3) 0.66293(17) 0.0489(9) Uani d . 1 . .
    H H7 -0.2947 1.1280 0.6762 0.059 Uiso d R 1 . .
    C C8 -0.2097(3) 0.9964(2) 0.67537(15) 0.0390(8) Uani d . 1 . .
    H H8 -0.1240 1.0144 0.6965 0.047 Uiso d R 1 . .
    C C9 0.0416(3) 0.5726(2) 0.64314(16) 0.0390(8) Uani d . 1 . .
    H H9A 0.0096 0.5391 0.6760 0.047 Uiso d R 1 . .
    H H9B 0.0366 0.5275 0.6081 0.047 Uiso d R 1 . .
    C C10 0.1808(3) 0.6075(2) 0.66788(15) 0.0355(7) Uani d . 1 . .
    C C11 0.3468(3) 0.7012(2) 0.71076(15) 0.0366(7) Uani d . 1 . .
    C C12 0.3988(3) 0.6112(2) 0.69853(15) 0.0398(8) Uani d . 1 . .
    C C13 0.5347(3) 0.5914(3) 0.71466(18) 0.0553(10) Uani d . 1 . .
    H H13 0.5691 0.5308 0.7066 0.066 Uiso d R 1 . .
    C C14 0.6157(3) 0.6670(3) 0.74372(18) 0.0571(10) Uani d . 1 . .
    H H14 0.7071 0.6570 0.7561 0.068 Uiso d R 1 . .
    C C15 0.5651(3) 0.7573(3) 0.75535(19) 0.0606(11) Uani d . 1 . .
    H H15 0.6235 0.8063 0.7747 0.073 Uiso d R 1 . .
    C C16 0.4299(3) 0.7781(3) 0.73921(17) 0.0479(9) Uani d . 1 . .
    H H16 0.3966 0.8394 0.7466 0.058 Uiso d R 1 . .
    C C17 -0.0275(3) 0.6922(2) 0.55757(15) 0.0375(7) Uani d . 1 . .
    H H17A 0.0193 0.6415 0.5400 0.045 Uiso d R 1 . .
    H H17B -0.1158 0.6986 0.5300 0.045 Uiso d R 1 . .
    C C18 0.0445(3) 0.7884(2) 0.55869(14) 0.0328(7) Uani d . 1 . .
    C C19 0.1273(3) 0.9325(2) 0.58696(15) 0.0349(7) Uani d . 1 . .
    C C20 0.1365(3) 0.9161(2) 0.52471(15) 0.0380(8) Uani d . 1 . .
    C C21 0.1888(3) 0.9862(3) 0.49057(17) 0.0489(9) Uani d . 1 . .
    H H21 0.1968 0.9740 0.4496 0.059 Uiso d R 1 . .
    C C22 0.2274(3) 1.0728(3) 0.52027(19) 0.0546(10) Uani d . 1 . .
    H H22 0.2634 1.1209 0.4989 0.066 Uiso d R 1 . .
    C C23 0.2159(3) 1.0917(3) 0.58181(19) 0.0500(9) Uani d . 1 . .
    H H23 0.2418 1.1527 0.6000 0.060 Uiso d R 1 . .
    C C24 0.1666(3) 1.0220(2) 0.61611(17) 0.0416(8) Uani d . 1 . .
    H H24 0.1588 1.0347 0.6571 0.036(9) Uiso d R 1 . .
    O O1 0.0342(3) 0.80686(18) 0.90414(11) 0.0637(7) Uani d . 1 . .
    H H31 0.0417 0.7933 0.8668 0.101(9) Uiso d R 1 . .
    H H32 0.0943 0.8481 0.9207 0.101(9) Uiso d R 1 . .
    O O2 0.2315(3) 0.37557(18) 0.60241(14) 0.0696(8) Uani d . 1 . .
    H H33 0.1568 0.3482 0.6012 0.101(9) Uiso d R 1 . .
    H H34 0.2274 0.4081 0.5688 0.101(9) Uiso d R 1 . .
    Cl Cl3 0.19657(9) 0.96337(7) 0.99532(5) 0.0565(3) Uani d . 1 . .
    O O3A 0.4659(15) 0.8517(12) 1.0272(5) 0.075(4) Uani d PDU 0.362(11) A 1
    H H3A 0.3883 0.8702 1.0188 0.113 Uiso calc PR 0.362(11) A 1
    C C25A 0.5154(11) 0.8537(11) 0.9713(5) 0.083(5) Uani d PDU 0.362(11) A 1
    H H5AA 0.6007 0.8206 0.9791 0.100 Uiso calc PR 0.362(11) A 1
    H H5BA 0.5279 0.9213 0.9596 0.100 Uiso calc PR 0.362(11) A 1
    C C26A 0.420(2) 0.8040(16) 0.9191(6) 0.138(9) Uani d PDU 0.362(11) A 1
    H H6AA 0.4411 0.7353 0.9189 0.207 Uiso calc PR 0.362(11) A 1
    H H6BA 0.4244 0.8330 0.8794 0.207 Uiso calc PR 0.362(11) A 1
    H H6CA 0.3313 0.8115 0.9251 0.207 Uiso calc PR 0.362(11) A 1
    O O3B 0.4321(11) 0.8111(8) 1.0250(3) 0.097(3) Uani d PDU 0.638(11) A 2
    H H3B 0.3601 0.8359 1.0254 0.145 Uiso calc PR 0.638(11) A 2
    C C25B 0.4284(11) 0.7743(6) 0.9631(4) 0.139(5) Uani d PDU 0.638(11) A 2
    H H5AB 0.3416 0.7463 0.9447 0.167 Uiso calc PR 0.638(11) A 2
    H H5BB 0.4945 0.7229 0.9656 0.167 Uiso calc PR 0.638(11) A 2
    C C26B 0.4557(14) 0.8556(10) 0.9227(4) 0.166(6) Uani d PDU 0.638(11) A 2
    H H6AB 0.4659 0.9160 0.9462 0.249 Uiso calc PR 0.638(11) A 2
    H H6BB 0.3830 0.8617 0.8861 0.249 Uiso calc PR 0.638(11) A 2
    H H6CB 0.5360 0.8418 0.9095 0.249 Uiso calc PR 0.638(11) A 2
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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 Cl1 . 2.2426(9) y
    Fe1 Cl2 . 2.3299(9) y
    Fe1 N1 . 2.330(2) y
    Fe1 N2 . 2.095(2) y
    Fe1 N4 . 2.110(2) y
    Fe1 N6 . 2.113(2) y
    N1 C1 . 1.487(4) ?
    N1 C9 . 1.485(4) ?
    N1 C17 . 1.483(4) ?
    N2 C2 . 1.324(4) ?
    N2 C3 . 1.392(4) ?
    N3 C2 . 1.345(4) ?
    N3 C4 . 1.371(4) ?
    N3 H3 . 0.8600 ?
    N4 C10 . 1.314(4) ?
    N4 C11 . 1.403(4) ?
    N5 C10 . 1.342(4) ?
    N5 C12 . 1.384(4) ?
    N5 H5A . 0.8601 ?
    N6 C18 . 1.320(4) ?
    N6 C19 . 1.401(4) ?
    N7 C18 . 1.335(4) ?
    N7 C20 . 1.383(4) ?
    N7 H7A . 0.8599 ?
    C1 C2 . 1.472(4) ?
    C1 H1A . 0.9700 ?
    C1 H1B . 0.9700 ?
    C3 C8 . 1.381(4) ?
    C3 C4 . 1.405(4) ?
    C4 C5 . 1.392(4) ?
    C5 C6 . 1.363(5) ?
    C5 H5 . 0.9300 ?
    C6 C7 . 1.378(5) ?
    C6 H6 . 0.9300 ?
    C7 C8 . 1.371(4) ?
    C7 H7 . 0.9300 ?
    C8 H8 . 0.9300 ?
    C9 C10 . 1.491(4) ?
    C9 H9A . 0.9700 ?
    C9 H9B . 0.9699 ?
    C11 C12 . 1.387(4) ?
    C11 C16 . 1.401(4) ?
    C12 C13 . 1.393(4) ?
    C13 C14 . 1.381(5) ?
    C13 H13 . 0.9301 ?
    C14 C15 . 1.381(5) ?
    C14 H14 . 0.9300 ?
    C15 C16 . 1.388(5) ?
    C15 H15 . 0.9301 ?
    C16 H16 . 0.9300 ?
    C17 C18 . 1.503(4) ?
    C17 H17A . 0.9700 ?
    C17 H17B . 0.9700 ?
    C19 C24 . 1.388(4) ?
    C19 C20 . 1.397(4) ?
    C20 C21 . 1.395(4) ?
    C21 C22 . 1.355(5) ?
    C21 H21 . 0.9301 ?
    C22 C23 . 1.395(5) ?
    C22 H22 . 0.9301 ?
    C23 C24 . 1.376(5) ?
    C23 H23 . 0.9300 ?
    C24 H24 . 0.9301 ?
    O1 H31 . 0.8546 ?
    O1 H32 . 0.8510 ?
    O2 H33 . 0.8528 ?
    O2 H34 . 0.8467 ?
    O3A C25A . 1.4294(11) ?
    O3A H3A . 0.8200 ?
    C25A C26A . 1.4794(11) ?
    C25A H5AA . 0.9700 ?
    C25A H5BA . 0.9700 ?
    C26A H6AA . 0.9600 ?
    C26A H6BA . 0.9600 ?
    C26A H6CA . 0.9600 ?
    O3B C25B . 1.4296(11) ?
    O3B H3B . 0.8200 ?
    C25B C26B . 1.4800(11) ?
    C25B H5AB . 0.9700 ?
    C25B H5BB . 0.9700 ?
    C26B H6AB . 0.9600 ?
    C26B H6BB . 0.9600 ?
    C26B H6CB . 0.9600 ?
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
    Cg1 Cg2 3.704(2) . 3_576 y
    C5-H5 Cg1 3.647(4) . 1_455 y
    C7-H7 Cg4 3.332(4) . 2_556 y
    C21-H21 Cg3 3.665(4) . 3_576 y
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
    Cl1 Fe1 Cl2 . . 95.70(4) y
    Cl1 Fe1 N1 . . 175.43(6) y
    Cl1 Fe1 N2 . . 107.46(7) y
    Cl1 Fe1 N4 . . 103.77(7) y
    Cl1 Fe1 N6 . . 96.81(7) y
    Cl2 Fe1 N1 . . 88.51(6) y
    Cl2 Fe1 N2 . . 89.21(7) y
    Cl2 Fe1 N4 . . 91.56(7) y
    Cl2 Fe1 N6 . . 167.44(7) y
    N1 Fe1 N2 . . 74.30(9) y
    N1 Fe1 N4 . . 74.26(9) y
    N1 Fe1 N6 . . 79.03(9) y
    N2 Fe1 N4 . . 148.52(9) y
    N2 Fe1 N6 . . 86.00(9) y
    N4 Fe1 N6 . . 86.53(9) y
    C1 N1 C9 . . 112.1(2) ?
    C1 N1 C17 . . 111.2(2) ?
    C9 N1 C17 . . 111.0(2) ?
    C17 N1 Fe1 . . 108.65(16) ?
    C9 N1 Fe1 . . 107.20(17) ?
    C1 N1 Fe1 . . 106.42(17) ?
    C2 N2 C3 . . 106.3(2) ?
    C2 N2 Fe1 . . 117.43(19) ?
    C3 N2 Fe1 . . 136.14(19) ?
    C2 N3 C4 . . 108.0(2) ?
    C2 N3 H3 . . 125.9 ?
    C4 N3 H3 . . 126.1 ?
    C10 N4 C11 . . 105.5(2) ?
    C10 N4 Fe1 . . 116.59(19) ?
    C11 N4 Fe1 . . 137.8(2) ?
    C10 N5 C12 . . 107.4(3) ?
    C10 N5 H5A . . 126.4 ?
    C12 N5 H5A . . 126.2 ?
    C18 N6 C19 . . 105.5(3) ?
    C18 N6 Fe1 . . 114.59(19) ?
    C19 N6 Fe1 . . 139.0(2) ?
    C18 N7 C20 . . 107.4(3) ?
    C18 N7 H7A . . 126.4 ?
    C20 N7 H7A . . 126.2 ?
    C2 C1 N1 . . 106.8(2) ?
    C2 C1 H1A . . 110.2 ?
    N1 C1 H1A . . 110.2 ?
    C2 C1 H1B . . 110.6 ?
    N1 C1 H1B . . 110.5 ?
    H1A C1 H1B . . 108.6 ?
    N2 C2 N3 . . 111.8(3) ?
    N2 C2 C1 . . 120.7(3) ?
    N3 C2 C1 . . 127.5(3) ?
    C8 C3 N2 . . 130.6(3) ?
    C8 C3 C4 . . 121.5(3) ?
    N2 C3 C4 . . 107.9(3) ?
    N3 C4 C5 . . 133.6(3) ?
    N3 C4 C3 . . 105.9(3) ?
    C5 C4 C3 . . 120.4(3) ?
    C6 C5 C4 . . 116.9(3) ?
    C6 C5 H5 . . 121.8 ?
    C4 C5 H5 . . 121.3 ?
    C5 C6 C7 . . 122.5(3) ?
    C5 C6 H6 . . 118.9 ?
    C7 C6 H6 . . 118.6 ?
    C8 C7 C6 . . 121.8(3) ?
    C8 C7 H7 . . 119.0 ?
    C6 C7 H7 . . 119.3 ?
    C7 C8 C3 . . 116.9(3) ?
    C7 C8 H8 . . 121.6 ?
    C3 C8 H8 . . 121.5 ?
    N1 C9 C10 . . 106.2(2) ?
    N1 C9 H9A . . 110.5 ?
    C10 C9 H9A . . 110.7 ?
    N1 C9 H9B . . 110.3 ?
    C10 C9 H9B . . 110.5 ?
    H9A C9 H9B . . 108.6 ?
    N4 C10 N5 . . 112.7(3) ?
    N4 C10 C9 . . 122.0(3) ?
    N5 C10 C9 . . 125.3(3) ?
    C12 C11 C16 . . 121.1(3) ?
    C12 C11 N4 . . 108.6(3) ?
    C16 C11 N4 . . 130.2(3) ?
    N5 C12 C11 . . 105.8(3) ?
    N5 C12 C13 . . 131.6(3) ?
    C11 C12 C13 . . 122.5(3) ?
    C14 C13 C12 . . 116.0(4) ?
    C14 C13 H13 . . 121.8 ?
    C12 C13 H13 . . 122.2 ?
    C13 C14 C15 . . 121.9(3) ?
    C13 C14 H14 . . 119.3 ?
    C15 C14 H14 . . 118.8 ?
    C14 C15 C16 . . 122.6(4) ?
    C14 C15 H15 . . 118.9 ?
    C16 C15 H15 . . 118.5 ?
    C15 C16 C11 . . 115.8(3) ?
    C15 C16 H16 . . 122.2 ?
    C11 C16 H16 . . 122.0 ?
    N1 C17 C18 . . 112.3(2) ?
    N1 C17 H17A . . 109.4 ?
    C18 C17 H17A . . 109.4 ?
    N1 C17 H17B . . 109.0 ?
    C18 C17 H17B . . 108.8 ?
    H17A C17 H17B . . 107.8 ?
    N6 C18 N7 . . 113.0(3) ?
    N6 C18 C17 . . 124.0(3) ?
    N7 C18 C17 . . 122.9(3) ?
    C24 C19 C20 . . 120.1(3) ?
    C24 C19 N6 . . 131.6(3) ?
    C20 C19 N6 . . 108.2(3) ?
    N7 C20 C21 . . 132.0(3) ?
    N7 C20 C19 . . 105.9(3) ?
    C21 C20 C19 . . 122.1(3) ?
    C22 C21 C20 . . 116.6(3) ?
    C22 C21 H21 . . 121.9 ?
    C20 C21 H21 . . 121.5 ?
    C21 C22 C23 . . 122.3(3) ?
    C21 C22 H22 . . 118.7 ?
    C23 C22 H22 . . 119.0 ?
    C24 C23 C22 . . 121.3(3) ?
    C24 C23 H23 . . 119.2 ?
    C22 C23 H23 . . 119.4 ?
    C23 C24 C19 . . 117.5(3) ?
    C23 C24 H24 . . 121.4 ?
    C19 C24 H24 . . 121.1 ?
    H31 O1 H32 . . 108.8 ?
    H33 O2 H34 . . 110.0 ?
    O3A C25A C26A . . 109.48(11) ?
    O3A C25A H5AA . . 109.8 ?
    C26A C25A H5AA . . 109.8 ?
    O3A C25A H5BA . . 109.8 ?
    C26A C25A H5BA . . 109.8 ?
    H5AA C25A H5BA . . 108.2 ?
    C25B O3B H3B . . 109.5 ?
    O3B C25B C26B . . 109.42(11) ?
    O3B C25B H5AB . . 109.8 ?
    C26B C25B H5AB . . 109.8 ?
    O3B C25B H5BB . . 109.8 ?
    C26B C25B H5BB . . 109.8 ?
    H5AB C25B H5BB . . 108.2 ?
    C25B C26B H6AB . . 109.5 ?
    C25B C26B H6BB . . 109.5 ?
    H6AB C26B H6BB . . 109.5 ?
    C25B C26B H6CB . . 109.5 ?
    H6AB C26B H6CB . . 109.5 ?
    H6BB C26B H6CB . . 109.5 ?
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 C17 . . . . 89.45(19) ?
    N4 Fe1 N1 C17 . . . . -88.91(18) ?
    N6 Fe1 N1 C17 . . . . 0.55(18) ?
    Cl2 Fe1 N1 C17 . . . . 179.05(17) ?
    N2 Fe1 N1 C9 . . . . -150.56(19) ?
    N4 Fe1 N1 C9 . . . . 31.08(18) ?
    N6 Fe1 N1 C9 . . . . 120.54(19) ?
    Cl2 Fe1 N1 C9 . . . . -60.96(17) ?
    N2 Fe1 N1 C1 . . . . -30.42(18) ?
    N4 Fe1 N1 C1 . . . . 151.22(19) ?
    N6 Fe1 N1 C1 . . . . -119.32(19) ?
    Cl2 Fe1 N1 C1 . . . . 59.18(17) ?
    N4 Fe1 N2 C2 . . . . 18.9(3) ?
    N6 Fe1 N2 C2 . . . . 95.6(2) ?
    Cl1 Fe1 N2 C2 . . . . -168.5(2) ?
    Cl2 Fe1 N2 C2 . . . . -72.8(2) ?
    N1 Fe1 N2 C2 . . . . 15.9(2) ?
    N4 Fe1 N2 C3 . . . . -157.2(3) ?
    N6 Fe1 N2 C3 . . . . -80.5(3) ?
    Cl1 Fe1 N2 C3 . . . . 15.4(3) ?
    Cl2 Fe1 N2 C3 . . . . 111.1(3) ?
    N1 Fe1 N2 C3 . . . . -160.2(3) ?
    N2 Fe1 N4 C10 . . . . -21.1(3) ?
    N6 Fe1 N4 C10 . . . . -97.6(2) ?
    Cl1 Fe1 N4 C10 . . . . 166.2(2) ?
    Cl2 Fe1 N4 C10 . . . . 70.0(2) ?
    N1 Fe1 N4 C10 . . . . -18.0(2) ?
    N2 Fe1 N4 C11 . . . . 163.1(3) ?
    N6 Fe1 N4 C11 . . . . 86.5(3) ?
    Cl1 Fe1 N4 C11 . . . . -9.6(3) ?
    Cl2 Fe1 N4 C11 . . . . -105.9(3) ?
    N1 Fe1 N4 C11 . . . . 166.1(3) ?
    N2 Fe1 N6 C18 . . . . -82.0(2) ?
    N4 Fe1 N6 C18 . . . . 67.4(2) ?
    Cl1 Fe1 N6 C18 . . . . 170.87(19) ?
    Cl2 Fe1 N6 C18 . . . . -14.2(5) ?
    N1 Fe1 N6 C18 . . . . -7.23(19) ?
    N2 Fe1 N6 C19 . . . . 111.2(3) ?
    N4 Fe1 N6 C19 . . . . -99.4(3) ?
    Cl1 Fe1 N6 C19 . . . . 4.0(3) ?
    Cl2 Fe1 N6 C19 . . . . 179.0(2) ?
    N1 Fe1 N6 C19 . . . . -174.1(3) ?
    C17 N1 C1 C2 . . . . -79.2(3) ?
    C9 N1 C1 C2 . . . . 155.9(2) ?
    Fe1 N1 C1 C2 . . . . 39.0(3) ?
    C3 N2 C2 N3 . . . . 0.0(3) ?
    Fe1 N2 C2 N3 . . . . -177.23(19) ?
    C3 N2 C2 C1 . . . . 180.0(3) ?
    Fe1 N2 C2 C1 . . . . 2.8(4) ?
    C4 N3 C2 N2 . . . . -0.7(4) ?
    C4 N3 C2 C1 . . . . 179.3(3) ?
    N1 C1 C2 N2 . . . . -30.6(4) ?
    N1 C1 C2 N3 . . . . 149.4(3) ?
    C2 N2 C3 C8 . . . . -177.2(3) ?
    Fe1 N2 C3 C8 . . . . -0.8(5) ?
    C2 N2 C3 C4 . . . . 0.7(3) ?
    Fe1 N2 C3 C4 . . . . 177.1(2) ?
    C2 N3 C4 C5 . . . . 178.9(4) ?
    C2 N3 C4 C3 . . . . 1.1(3) ?
    C8 C3 C4 N3 . . . . 177.0(3) ?
    N2 C3 C4 N3 . . . . -1.1(3) ?
    C8 C3 C4 C5 . . . . -1.1(5) ?
    N2 C3 C4 C5 . . . . -179.3(3) ?
    N3 C4 C5 C6 . . . . -176.5(4) ?
    C3 C4 C5 C6 . . . . 1.1(5) ?
    C4 C5 C6 C7 . . . . -0.1(6) ?
    C5 C6 C7 C8 . . . . -1.0(6) ?
    C6 C7 C8 C3 . . . . 0.9(5) ?
    N2 C3 C8 C7 . . . . 177.8(3) ?
    C4 C3 C8 C7 . . . . 0.1(5) ?
    C17 N1 C9 C10 . . . . 81.0(3) ?
    C1 N1 C9 C10 . . . . -154.0(2) ?
    Fe1 N1 C9 C10 . . . . -37.5(3) ?
    C11 N4 C10 N5 . . . . 0.0(3) ?
    Fe1 N4 C10 N5 . . . . -177.1(2) ?
    C11 N4 C10 C9 . . . . 178.4(3) ?
    Fe1 N4 C10 C9 . . . . 1.2(4) ?
    C12 N5 C10 N4 . . . . 0.1(4) ?
    C12 N5 C10 C9 . . . . -178.1(3) ?
    N1 C9 C10 N4 . . . . 26.9(4) ?
    N1 C9 C10 N5 . . . . -155.0(3) ?
    C10 N4 C11 C12 . . . . -0.2(3) ?
    Fe1 N4 C11 C12 . . . . 176.0(2) ?
    C10 N4 C11 C16 . . . . -179.5(3) ?
    Fe1 N4 C11 C16 . . . . -3.3(5) ?
    C10 N5 C12 C11 . . . . -0.2(4) ?
    C10 N5 C12 C13 . . . . 177.9(4) ?
    C16 C11 C12 N5 . . . . 179.6(3) ?
    N4 C11 C12 N5 . . . . 0.3(3) ?
    C16 C11 C12 C13 . . . . 1.3(5) ?
    N4 C11 C12 C13 . . . . -178.1(3) ?
    N5 C12 C13 C14 . . . . -178.0(3) ?
    C11 C12 C13 C14 . . . . -0.1(5) ?
    C12 C13 C14 C15 . . . . -0.8(6) ?
    C13 C14 C15 C16 . . . . 0.5(6) ?
    C14 C15 C16 C11 . . . . 0.7(5) ?
    C12 C11 C16 C15 . . . . -1.5(5) ?
    N4 C11 C16 C15 . . . . 177.7(3) ?
    C9 N1 C17 C18 . . . . -112.3(3) ?
    C1 N1 C17 C18 . . . . 122.1(3) ?
    Fe1 N1 C17 C18 . . . . 5.3(3) ?
    C19 N6 C18 N7 . . . . 1.7(3) ?
    Fe1 N6 C18 N7 . . . . -169.37(19) ?
    C19 N6 C18 C17 . . . . -175.0(3) ?
    Fe1 N6 C18 C17 . . . . 13.9(4) ?
    C20 N7 C18 N6 . . . . -1.3(3) ?
    C20 N7 C18 C17 . . . . 175.4(3) ?
    N1 C17 C18 N6 . . . . -13.2(4) ?
    N1 C17 C18 N7 . . . . 170.4(3) ?
    C18 N6 C19 C24 . . . . 175.5(3) ?
    Fe1 N6 C19 C24 . . . . -16.9(5) ?
    C18 N6 C19 C20 . . . . -1.4(3) ?
    Fe1 N6 C19 C20 . . . . 166.2(2) ?
    C18 N7 C20 C21 . . . . -178.4(3) ?
    C18 N7 C20 C19 . . . . 0.3(3) ?
    C24 C19 C20 N7 . . . . -176.7(3) ?
    N6 C19 C20 N7 . . . . 0.7(3) ?
    C24 C19 C20 C21 . . . . 2.2(5) ?
    N6 C19 C20 C21 . . . . 179.5(3) ?
    N7 C20 C21 C22 . . . . 176.9(3) ?
    C19 C20 C21 C22 . . . . -1.7(5) ?
    C20 C21 C22 C23 . . . . 0.0(5) ?
    C21 C22 C23 C24 . . . . 1.2(5) ?
    C22 C23 C24 C19 . . . . -0.7(5) ?
    C20 C19 C24 C23 . . . . -1.0(4) ?
    N6 C19 C24 C23 . . . . -177.5(3) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    N3 H3 O3B 4_475 0.86 1.86 2.701(9) 165 y
    N3 H3 O3A 4_475 0.86 1.94 2.779(16) 164 y
    O3A H3A Cl3 . 0.82 2.31 3.104(16) 164 y
    O3B H3B Cl3 . 0.82 2.40 3.145(8) 151 y
    N5 H5A O2 . 0.86 2.02 2.828(4) 156 y
    N7 H7A O1 4_575 0.86 2.00 2.831(4) 162 y
    O1 H32 Cl3 . 0.85 2.32 3.113(3) 155 y
    O1 H31 Cl2 . 0.85 2.42 3.193(3) 151 y
    O2 H33 O1 2_546 0.85 2.03 2.877(4) 170 y
    O2 H34 Cl3 4_575 0.85 2.34 3.153(3) 162 y
data_global
_journal_date_recd_electronic     2005-12-07
_journal_date_accepted     2006-01-22
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2006
_journal_volume     62
_journal_issue      3
_journal_page_first     m105
_journal_page_last     m108
_journal_paper_category     FM
_journal_coeditor_code     BM3001
_publ_contact_author_name     'Professor Li-Ping Lu'
_publ_contact_author_address
;
Institute of Molecular Science
Key Laboratory of Chemical Biology and Molecular
Engineering of the Education Ministry,
Shanxi University
Taiyuan Shanxi 030006,
People's Republic of China
;
_publ_contact_author_email     'luliping@sxu.edu.cn'
_publ_contact_author_fax     '++86 351 701 1022'
_publ_contact_author_phone     '++86 351 701 7974'
_publ_section_title
;
cis-Dichloro[tris(2-benzimidazolylmethyl)amine]iron(III) chloride ethanol
dihydrate: hydrogen bonding changing the arrangement of tapes built from
π--π and C---H...π interactions
;
loop_
    _publ_author_name
    _publ_author_address
    'Feng, Si-Si'
;
Institute of Molecular Science
Key Laboratory of Chemical Biology and Molecular
Engineering of the Education Ministry
Shanxi University
Taiyuan
Shanxi 030006
People's Republic of China
;
    'Lu, Li-Ping'
;
Institute of Molecular Science
Key Laboratory of Chemical Biology and Molecular
Engineering of the Education Ministry
Shanxi University
Taiyuan
Shanxi 030006
People's Republic of China
;
    'Wang, Shu-Xia'
;
Institute of Molecular Science
Key Laboratory of Chemical Biology and Molecular
Engineering of the Education Ministry
Shanxi University
Taiyuan
Shanxi 030006
People's Republic of China
;
    'Li, Li'
;
Institute of Molecular Science
Key Laboratory of Chemical Biology and Molecular
Engineering of the Education Ministry
Shanxi University
Taiyuan
Shanxi 030006
People's Republic of China
;
    'Zhu, Miao-Li'
;
Institute of Molecular Science
Key Laboratory of Chemical Biology and Molecular
Engineering of the Education Ministry
Shanxi University
Taiyuan
Shanxi 030006
People's Republic of China
;
