##############################################################################
###                                                                        ###
###        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_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Tris(1,10-phenanthroline-κ²N,N')iron(II) squarate octahydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C36 H24 Fe N6 2+, C4 O4 2-, 8H2 O'
_chemical_formula_sum     'C40 H40 Fe N6 O12'
_chemical_formula_iupac     '[Fe (C12 H8 N2)3] (C4 O4), 8H2 O'
_chemical_formula_weight     852.63
_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     10.9285(6)
_cell_length_b     21.3431(7)
_cell_length_c     16.8988(8)
_cell_angle_alpha     90.00
_cell_angle_beta     98.804(4)
_cell_angle_gamma     90.00
_cell_volume     3895.4(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     5187
_cell_measurement_theta_min     1.65
_cell_measurement_theta_max     27.8
_cell_measurement_temperature     297(2)
_exptl_crystal_description     Plate
_exptl_crystal_colour     red
_exptl_crystal_size_max     0.31
_exptl_crystal_size_mid     0.25
_exptl_crystal_size_min     0.19
_exptl_crystal_density_diffrn     1.454
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1776
_exptl_absorpt_coefficient_mu     0.460
_exptl_absorpt_correction_type     integration
_exptl_absorpt_process_details     '(X-RED32; Stoe & Cie, 2002)'
_exptl_absorpt_correction_T_min     0.734
_exptl_absorpt_correction_T_max     0.932
_exptl_special_details
;
;
_diffrn_ambient_temperature     297(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     'Stoe IPDS-2'
_diffrn_measurement_method     'ω'
_diffrn_detector_area_resol_mean     6.67
_diffrn_reflns_number     42766
_diffrn_reflns_av_R_equivalents     0.0503
_diffrn_reflns_av_sigmaI/netI     0.0350
_diffrn_reflns_theta_min     1.55
_diffrn_reflns_theta_max     27.21
_diffrn_reflns_theta_full     27.21
_diffrn_measured_fraction_theta_max     0.992
_diffrn_measured_fraction_theta_full     0.992
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     14
_diffrn_reflns_limit_k_min     -27
_diffrn_reflns_limit_k_max     27
_diffrn_reflns_limit_l_min     -21
_diffrn_reflns_limit_l_max     21
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     0
_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 > 2sigma(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     8612
_reflns_number_gt     5723
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0651
_refine_ls_R_factor_gt     0.0405
_refine_ls_wR_factor_gt     0.1043
_refine_ls_wR_factor_ref     0.1128
_refine_ls_goodness_of_fit_ref     0.961
_refine_ls_restrained_S_all     0.961
_refine_ls_number_reflns     8612
_refine_ls_number_parameters     583
_refine_ls_number_restraints     25
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
             'calc w = 1/[σ²(Fo²)+(0.0679P)²] 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     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.280
_refine_diff_density_min     -0.402
_refine_ls_extinction_method     SHELXL97
_refine_ls_extinction_coef     0.0023(3)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
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'
    'Fe' 'Fe' 0.3463 0.8444
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'X-AREA (Stoe & Cie, 2002)'
_computing_cell_refinement     'X-AREA'
_computing_data_reduction     'X-RED32 (Stoe & Cie, 2002)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material     'WinGX (Farrugia, 1999)'
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_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    C1 0.3344(2) 0.22086(11) 0.94575(13) 0.0491(5) Uani d . 1 . . C
    H1 0.2886 0.2517 0.9156 0.059 Uiso calc R 1 . . H
    C2 0.3111(2) 0.20920(13) 1.02306(14) 0.0611(6) Uani d . 1 . . C
    H2 0.2497 0.2316 1.0433 0.073 Uiso calc R 1 . . H
    C3 0.3775(3) 0.16530(14) 1.06872(15) 0.0685(7) Uani d . 1 . . C
    H3 0.3615 0.1571 1.1202 0.082 Uiso calc R 1 . . H
    C4 0.4711(2) 0.13215(12) 1.03793(14) 0.0601(6) Uani d . 1 . . C
    C5 0.5492(3) 0.08535(15) 1.08055(17) 0.0821(9) Uani d . 1 . . C
    H5 0.5400 0.0758 1.1330 0.098 Uiso calc R 1 . . H
    C6 0.6353(3) 0.05505(15) 1.04633(17) 0.0822(9) Uani d . 1 . . C
    H6 0.6854 0.0254 1.0759 0.099 Uiso calc R 1 . . H
    C7 0.6518(2) 0.06738(11) 0.96529(15) 0.0578(6) Uani d . 1 . . C
    C8 0.7405(2) 0.03784(12) 0.92542(17) 0.0663(7) Uani d . 1 . . C
    H8 0.7928 0.0073 0.9512 0.080 Uiso calc R 1 . . H
    C9 0.7483(2) 0.05457(11) 0.84895(15) 0.0585(6) Uani d . 1 . . C
    H9 0.8070 0.0358 0.8222 0.070 Uiso calc R 1 . . H
    C10 0.66867(19) 0.09996(10) 0.81014(14) 0.0493(5) Uani d . 1 . . C
    H10 0.6754 0.1104 0.7576 0.059 Uiso calc R 1 . . H
    C11 0.57649(19) 0.11274(10) 0.92268(12) 0.0452(5) Uani d . 1 . . C
    C12 0.48709(19) 0.14546(10) 0.95944(12) 0.0458(5) Uani d . 1 . . C
    C13 0.22761(18) 0.26333(10) 0.73763(13) 0.0483(5) Uani d . 1 . . C
    H13 0.1899 0.2249 0.7241 0.058 Uiso calc R 1 . . H
    C14 0.1583(2) 0.31764(11) 0.72133(15) 0.0559(6) Uani d . 1 . . C
    H14 0.0761 0.3149 0.6971 0.067 Uiso calc R 1 . . H
    C15 0.2093(2) 0.37477(11) 0.74042(14) 0.0531(5) Uani d . 1 . . C
    H15 0.1625 0.4111 0.7305 0.064 Uiso calc R 1 . . H
    C16 0.33425(19) 0.37784(9) 0.77533(12) 0.0445(4) Uani d . 1 . . C
    C17 0.4003(2) 0.43505(10) 0.79635(14) 0.0555(5) Uani d . 1 . . C
    H17 0.3583 0.4730 0.7897 0.067 Uiso calc R 1 . . H
    C18 0.5213(2) 0.43477(10) 0.82536(15) 0.0561(6) Uani d . 1 . . C
    H18 0.5621 0.4727 0.8370 0.067 Uiso calc R 1 . . H
    C19 0.5897(2) 0.37743(10) 0.83892(12) 0.0471(5) Uani d . 1 . . C
    C20 0.7159(2) 0.37344(11) 0.87166(14) 0.0543(5) Uani d . 1 . . C
    H20 0.7624 0.4096 0.8841 0.065 Uiso calc R 1 . . H
    C21 0.7686(2) 0.31586(12) 0.88477(15) 0.0590(6) Uani d . 1 . . C
    H21 0.8517 0.3126 0.9068 0.071 Uiso calc R 1 . . H
    C22 0.69939(18) 0.26209(11) 0.86547(13) 0.0498(5) Uani d . 1 . . C
    H22 0.7381 0.2234 0.8745 0.060 Uiso calc R 1 . . H
    C23 0.52638(17) 0.32112(9) 0.82152(11) 0.0386(4) Uani d . 1 . . C
    C24 0.39834(18) 0.32152(9) 0.78847(11) 0.0385(4) Uani d . 1 . . C
    C25 0.58742(19) 0.21882(11) 0.66050(13) 0.0499(5) Uani d . 1 . . C
    H25 0.6365 0.2485 0.6907 0.060 Uiso calc R 1 . . H
    C26 0.6063(2) 0.20793(13) 0.58212(14) 0.0619(6) Uani d . 1 . . C
    H26 0.6672 0.2299 0.5608 0.074 Uiso calc R 1 . . H
    C27 0.5354(3) 0.16508(14) 0.53695(15) 0.0677(7) Uani d . 1 . . C
    H27 0.5487 0.1571 0.4848 0.081 Uiso calc R 1 . . H
    C28 0.4420(2) 0.13279(11) 0.56859(13) 0.0556(6) Uani d . 1 . . C
    C29 0.3584(3) 0.08803(13) 0.52634(15) 0.0693(7) Uani d . 1 . . C
    H29 0.3657 0.0782 0.4736 0.083 Uiso calc R 1 . . H
    C30 0.2698(2) 0.05979(12) 0.56079(15) 0.0630(6) Uani d . 1 . . C
    H30 0.2158 0.0318 0.5312 0.076 Uiso calc R 1 . . H
    C31 0.2576(2) 0.07231(9) 0.64215(14) 0.0491(5) Uani d . 1 . . C
    C32 0.1694(2) 0.04452(10) 0.68286(16) 0.0587(6) Uani d . 1 . . C
    H32 0.1130 0.0158 0.6569 0.070 Uiso calc R 1 . . H
    C33 0.1668(2) 0.05979(11) 0.76071(17) 0.0617(6) Uani d . 1 . . C
    H33 0.1080 0.0417 0.7881 0.074 Uiso calc R 1 . . H
    C34 0.2520(2) 0.10245(10) 0.79951(15) 0.0530(5) Uani d . 1 . . C
    H34 0.2491 0.1119 0.8529 0.064 Uiso calc R 1 . . H
    C35 0.33943(18) 0.11517(9) 0.68519(12) 0.0420(4) Uani d . 1 . . C
    C36 0.42994(18) 0.14625(9) 0.64790(12) 0.0432(4) Uani d . 1 . . C
    C37 0.8632(2) 0.08495(11) 0.63575(15) 0.0561(6) Uani d . 1 . . C
    C38 0.8991(2) 0.14814(11) 0.66219(14) 0.0576(6) Uani d . 1 . . C
    C39 0.9576(2) 0.15746(11) 0.59251(14) 0.0562(5) Uani d . 1 . . C
    C40 0.91917(19) 0.09514(10) 0.56355(13) 0.0477(5) Uani d . 1 . . C
    N1 0.41973(15) 0.18965(8) 0.91332(10) 0.0420(4) Uani d . 1 . . N
    N2 0.50220(15) 0.18863(8) 0.69413(10) 0.0408(4) Uani d . 1 . . N
    N3 0.33754(15) 0.13031(7) 0.76332(10) 0.0419(4) Uani d . 1 . . N
    N4 0.57940(14) 0.26340(7) 0.83441(9) 0.0397(4) Uani d . 1 . . N
    N5 0.58338(15) 0.12883(7) 0.84551(10) 0.0411(4) Uani d . 1 . . N
    N6 0.34573(14) 0.26396(7) 0.77179(9) 0.0387(3) Uani d . 1 . . N
    O1 0.8115(2) 0.03966(9) 0.66285(13) 0.0851(6) Uani d . 1 . . O
    O2 0.92904(16) 0.06266(7) 0.50370(10) 0.0609(4) Uani d . 1 . . O
    O3 1.0200(2) 0.20095(8) 0.56762(13) 0.0839(6) Uani d . 1 . . O
    O4 0.8848(2) 0.18132(9) 0.72229(12) 0.0810(6) Uani d . 1 . . O
    O5 1.0081(2) -0.03433(10) 0.89716(15) 0.0931(7) Uani d D 1 . . O
    O6 1.0955(2) -0.08269(9) 0.76703(12) 0.0777(5) Uani d D 1 . . O
    O7 1.06292(19) 0.06723(8) 0.37953(11) 0.0666(5) Uani d D 1 . . O
    O8 1.10008(19) 0.19476(8) 0.42302(13) 0.0708(5) Uani d D 1 . . O
    O9 0.8793(4) 0.30815(16) 0.5277(2) 0.1258(10) Uani d D 1 . . O
    O10 0.8240(2) 0.30343(10) 0.68316(16) 0.0877(6) Uani d D 1 . . O
    O11 1.0097(3) 0.18597(10) 0.87431(16) 0.1172(10) Uani d D 1 . . O
    O12 0.0861(3) 0.08040(12) 0.96385(16) 0.1091(8) Uani d D 1 . . O
    Fe1 0.46192(2) 0.194212(12) 0.803680(16) 0.03605(9) Uani d . 1 . . Fe
    H5A 0.992(2) -0.0607(10) 0.9312(12) 0.054 Uiso d D 1 . . H
    H5B 1.040(2) -0.0554(10) 0.8636(11) 0.054 Uiso d D 1 . . H
    H6A 1.0504(19) -0.0846(11) 0.7204(11) 0.054 Uiso d D 1 . . H
    H6B 1.124(2) -0.1216(8) 0.7751(13) 0.054 Uiso d D 1 . . H
    H7A 1.110(2) 0.0390(10) 0.3715(14) 0.054 Uiso d D 1 . . H
    H7B 1.030(2) 0.0628(11) 0.4200(12) 0.054 Uiso d D 1 . . H
    H8A 1.080(2) 0.1943(10) 0.4694(10) 0.054 Uiso d D 1 . . H
    H8B 1.093(2) 0.1591(8) 0.4048(13) 0.054 Uiso d D 1 . . H
    H10A 0.858(2) 0.2701(9) 0.7012(13) 0.054 Uiso d D 1 . . H
    H10B 0.829(2) 0.3083(11) 0.6337(10) 0.054 Uiso d D 1 . . H
    H11A 0.975(2) 0.1864(10) 0.8248(10) 0.054 Uiso d D 1 . . H
    H11B 1.041(2) 0.2204(9) 0.8838(13) 0.054 Uiso d D 1 . . H
    H12A 0.061(2) 0.0489(8) 0.9377(14) 0.054 Uiso d D 1 . . H
    H12B 0.0242(19) 0.1070(9) 0.9524(15) 0.054 Uiso d D 1 . . H
    H9B 0.940(5) 0.282(3) 0.545(5) 0.31(5) Uiso d D 1 . . H
    H9A 0.915(6) 0.334(3) 0.500(4) 0.26(4) Uiso d D 1 . . H
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    C1 0.0499(12) 0.0571(12) 0.0422(12) 0.0022(9) 0.0129(9) -0.0061(10)
    C2 0.0598(14) 0.0823(16) 0.0446(13) 0.0055(12) 0.0186(11) -0.0081(12)
    C3 0.0754(17) 0.0943(19) 0.0397(13) 0.0024(15) 0.0214(12) 0.0042(13)
    C4 0.0682(15) 0.0743(15) 0.0387(12) 0.0024(12) 0.0107(11) 0.0070(11)
    C5 0.098(2) 0.103(2) 0.0472(15) 0.0227(18) 0.0174(14) 0.0277(15)
    C6 0.096(2) 0.092(2) 0.0576(17) 0.0272(17) 0.0099(15) 0.0292(15)
    C7 0.0593(14) 0.0605(13) 0.0523(14) 0.0135(11) 0.0042(11) 0.0122(11)
    C8 0.0654(15) 0.0611(14) 0.0703(18) 0.0193(12) 0.0031(13) 0.0109(13)
    C9 0.0539(13) 0.0602(14) 0.0617(16) 0.0146(11) 0.0098(11) -0.0041(12)
    C10 0.0484(12) 0.0504(11) 0.0501(13) 0.0083(9) 0.0105(9) -0.0046(10)
    C11 0.0466(11) 0.0487(11) 0.0399(11) 0.0015(9) 0.0055(8) 0.0016(9)
    C12 0.0483(11) 0.0515(11) 0.0377(11) -0.0004(9) 0.0066(9) 0.0020(9)
    C13 0.0376(10) 0.0549(12) 0.0511(13) -0.0003(9) 0.0030(9) 0.0004(10)
    C14 0.0371(11) 0.0676(15) 0.0612(15) 0.0073(10) 0.0022(10) 0.0046(11)
    C15 0.0504(12) 0.0562(13) 0.0535(14) 0.0113(10) 0.0106(10) 0.0061(10)
    C16 0.0505(11) 0.0465(11) 0.0375(11) 0.0058(9) 0.0094(9) 0.0028(9)
    C17 0.0697(15) 0.0414(11) 0.0560(14) 0.0022(10) 0.0117(11) 0.0004(10)
    C18 0.0670(15) 0.0417(11) 0.0593(14) -0.0084(10) 0.0081(11) -0.0011(10)
    C19 0.0542(12) 0.0473(11) 0.0397(12) -0.0097(9) 0.0067(9) -0.0011(9)
    C20 0.0529(13) 0.0567(13) 0.0520(14) -0.0168(10) 0.0040(10) -0.0047(10)
    C21 0.0429(12) 0.0729(16) 0.0581(15) -0.0110(11) -0.0015(10) -0.0053(12)
    C22 0.0378(10) 0.0560(12) 0.0533(13) -0.0013(9) -0.0004(9) -0.0029(10)
    C23 0.0399(10) 0.0450(10) 0.0313(10) -0.0028(8) 0.0066(8) -0.0020(8)
    C24 0.0420(10) 0.0435(10) 0.0305(10) 0.0012(8) 0.0073(8) 0.0000(7)
    C25 0.0463(11) 0.0626(13) 0.0418(12) -0.0029(10) 0.0100(9) 0.0062(10)
    C26 0.0595(14) 0.0845(17) 0.0446(13) 0.0006(13) 0.0172(11) 0.0099(12)
    C27 0.0775(17) 0.0931(19) 0.0349(12) 0.0075(15) 0.0159(12) 0.0021(13)
    C28 0.0660(15) 0.0652(14) 0.0341(12) 0.0066(11) 0.0028(10) -0.0015(10)
    C29 0.0893(19) 0.0733(16) 0.0406(13) 0.0024(14) -0.0049(13) -0.0143(12)
    C30 0.0743(17) 0.0577(13) 0.0495(14) -0.0010(12) -0.0146(12) -0.0094(11)
    C31 0.0516(12) 0.0393(10) 0.0515(13) 0.0051(9) -0.0074(9) -0.0024(9)
    C32 0.0527(13) 0.0426(11) 0.0757(18) -0.0058(9) -0.0060(12) -0.0037(11)
    C33 0.0570(14) 0.0502(12) 0.0789(18) -0.0144(11) 0.0137(12) 0.0008(12)
    C34 0.0538(13) 0.0490(12) 0.0582(14) -0.0092(10) 0.0151(10) -0.0002(10)
    C35 0.0450(11) 0.0376(9) 0.0416(11) 0.0051(8) 0.0000(8) -0.0015(8)
    C36 0.0456(11) 0.0471(10) 0.0353(11) 0.0043(8) 0.0013(8) 0.0004(8)
    C37 0.0596(14) 0.0550(13) 0.0554(14) 0.0064(10) 0.0143(11) 0.0030(11)
    C38 0.0661(15) 0.0578(13) 0.0472(13) 0.0091(11) 0.0036(11) -0.0006(11)
    C39 0.0620(14) 0.0526(13) 0.0529(14) -0.0009(10) 0.0049(11) 0.0003(10)
    C40 0.0475(11) 0.0463(11) 0.0486(12) 0.0040(9) 0.0053(9) 0.0024(9)
    N1 0.0415(9) 0.0462(9) 0.0381(9) -0.0006(7) 0.0058(7) -0.0032(7)
    N2 0.0387(8) 0.0459(9) 0.0376(9) 0.0013(7) 0.0054(7) 0.0017(7)
    N3 0.0430(9) 0.0409(8) 0.0420(10) -0.0006(7) 0.0068(7) -0.0007(7)
    N4 0.0389(8) 0.0448(8) 0.0350(9) 0.0004(7) 0.0041(7) -0.0003(7)
    N5 0.0432(9) 0.0434(9) 0.0373(9) 0.0011(7) 0.0079(7) -0.0013(7)
    N6 0.0367(8) 0.0436(8) 0.0355(9) -0.0028(7) 0.0045(6) -0.0018(7)
    O1 0.1122(16) 0.0663(11) 0.0884(15) -0.0131(11) 0.0528(13) 0.0028(10)
    O2 0.0709(11) 0.0558(9) 0.0574(10) 0.0011(8) 0.0144(8) -0.0070(8)
    O3 0.1099(16) 0.0608(11) 0.0865(15) -0.0258(10) 0.0326(12) -0.0070(10)
    O4 0.1127(16) 0.0756(12) 0.0556(11) 0.0096(11) 0.0156(11) -0.0126(9)
    O5 0.1196(19) 0.0806(15) 0.0850(17) 0.0105(13) 0.0342(14) -0.0044(12)
    O6 0.1090(16) 0.0534(10) 0.0704(13) 0.0032(10) 0.0124(11) 0.0011(9)
    O7 0.0891(14) 0.0585(10) 0.0544(11) -0.0093(9) 0.0180(9) 0.0011(9)
    O8 0.0801(12) 0.0551(10) 0.0804(14) -0.0135(9) 0.0223(10) -0.0007(10)
    O9 0.175(3) 0.108(2) 0.100(2) 0.001(2) 0.036(2) 0.0071(16)
    O10 0.1004(17) 0.0679(12) 0.0972(17) -0.0174(11) 0.0222(14) -0.0086(12)
    O11 0.187(3) 0.0608(12) 0.0837(17) 0.0043(14) -0.0429(17) -0.0050(12)
    O12 0.142(2) 0.0836(16) 0.0943(19) -0.0146(15) -0.0042(17) 0.0058(14)
    Fe1 0.03569(14) 0.03935(14) 0.03331(15) -0.00076(12) 0.00589(10)
                                                                    -0.00136(12)
_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
    C1 N1 . 1.330(3) ?
    C1 C2 . 1.391(3) ?
    C1 H1 . 0.93 ?
    C2 C3 . 1.353(4) ?
    C2 H2 . 0.93 ?
    C3 C4 . 1.407(4) ?
    C3 H3 . 0.93 ?
    C4 C12 . 1.393(3) ?
    C4 C5 . 1.434(4) ?
    C5 C6 . 1.344(4) ?
    C5 H5 . 0.93 ?
    C6 C7 . 1.433(4) ?
    C6 H6 . 0.93 ?
    C7 C11 . 1.397(3) ?
    C7 C8 . 1.411(3) ?
    C8 C9 . 1.356(4) ?
    C8 H8 . 0.93 ?
    C9 C10 . 1.397(3) ?
    C9 H9 . 0.93 ?
    C10 N5 . 1.333(2) ?
    C10 H10 . 0.93 ?
    C11 N5 . 1.362(3) ?
    C11 C12 . 1.419(3) ?
    C12 N1 . 1.365(3) ?
    C13 N6 . 1.331(2) ?
    C13 C14 . 1.389(3) ?
    C13 H13 . 0.93 ?
    C14 C15 . 1.359(3) ?
    C14 H14 . 0.93 ?
    C15 C16 . 1.403(3) ?
    C15 H15 . 0.93 ?
    C16 C24 . 1.392(3) ?
    C16 C17 . 1.435(3) ?
    C17 C18 . 1.338(3) ?
    C17 H17 . 0.93 ?
    C18 C19 . 1.434(3) ?
    C18 H18 . 0.93 ?
    C19 C23 . 1.396(3) ?
    C19 C20 . 1.407(3) ?
    C20 C21 . 1.361(3) ?
    C20 H20 . 0.93 ?
    C21 C22 . 1.386(3) ?
    C21 H21 . 0.93 ?
    C22 N4 . 1.336(2) ?
    C22 H22 . 0.93 ?
    C23 N4 . 1.365(2) ?
    C23 C24 . 1.425(3) ?
    C24 N6 . 1.367(2) ?
    C25 N2 . 1.329(3) ?
    C25 C26 . 1.391(3) ?
    C25 H25 . 0.93 ?
    C26 C27 . 1.356(4) ?
    C26 H26 . 0.93 ?
    C27 C28 . 1.403(4) ?
    C27 H27 . 0.93 ?
    C28 C36 . 1.396(3) ?
    C28 C29 . 1.434(3) ?
    C29 C30 . 1.347(4) ?
    C29 H29 . 0.93 ?
    C30 C31 . 1.427(3) ?
    C30 H30 . 0.93 ?
    C31 C32 . 1.399(3) ?
    C31 C35 . 1.402(3) ?
    C32 C33 . 1.360(4) ?
    C32 H32 . 0.93 ?
    C33 C34 . 1.393(3) ?
    C33 H33 . 0.93 ?
    C34 N3 . 1.333(3) ?
    C34 H34 . 0.93 ?
    C35 N3 . 1.363(3) ?
    C35 C36 . 1.416(3) ?
    C36 N2 . 1.365(3) ?
    C37 O1 . 1.242(3) ?
    C37 C38 . 1.456(3) ?
    C37 C40 . 1.462(3) ?
    C38 O4 . 1.267(3) ?
    C38 C39 . 1.437(3) ?
    C39 O3 . 1.262(3) ?
    C39 C40 . 1.457(3) ?
    C40 O2 . 1.244(3) ?
    N1 Fe1 . 1.9791(16) yes
    N2 Fe1 . 1.9710(16) yes
    N3 Fe1 . 1.9721(16) yes
    N4 Fe1 . 1.9735(16) yes
    N5 Fe1 . 1.9803(16) yes
    N6 Fe1 . 1.9773(16) yes
    O5 H5A . 0.840(15) ?
    O5 H5B . 0.843(15) ?
    O6 H6A . 0.864(15) ?
    O6 H6B . 0.891(15) ?
    O7 H7A . 0.817(15) ?
    O7 H7B . 0.824(15) ?
    O8 H8A . 0.847(15) ?
    O8 H8B . 0.820(15) ?
    O9 H9B . 0.89(2) ?
    O9 H9A . 0.86(2) ?
    O10 H10A . 0.837(15) ?
    O10 H10B . 0.851(15) ?
    O11 H11A . 0.865(16) ?
    O11 H11B . 0.817(15) ?
    O12 H12A . 0.828(15) ?
    O12 H12B . 0.882(15) ?
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 C1 C2 . . 122.6(2) ?
    N1 C1 H1 . . 118.7 ?
    C2 C1 H1 . . 118.7 ?
    C3 C2 C1 . . 120.0(2) ?
    C3 C2 H2 . . 120.0 ?
    C1 C2 H2 . . 120.0 ?
    C2 C3 C4 . . 119.6(2) ?
    C2 C3 H3 . . 120.2 ?
    C4 C3 H3 . . 120.2 ?
    C12 C4 C3 . . 117.0(2) ?
    C12 C4 C5 . . 118.0(2) ?
    C3 C4 C5 . . 125.1(2) ?
    C6 C5 C4 . . 121.4(2) ?
    C6 C5 H5 . . 119.3 ?
    C4 C5 H5 . . 119.3 ?
    C5 C6 C7 . . 121.4(2) ?
    C5 C6 H6 . . 119.3 ?
    C7 C6 H6 . . 119.3 ?
    C11 C7 C8 . . 117.2(2) ?
    C11 C7 C6 . . 118.0(2) ?
    C8 C7 C6 . . 124.8(2) ?
    C9 C8 C7 . . 119.1(2) ?
    C9 C8 H8 . . 120.5 ?
    C7 C8 H8 . . 120.5 ?
    C8 C9 C10 . . 120.3(2) ?
    C8 C9 H9 . . 119.9 ?
    C10 C9 H9 . . 119.9 ?
    N5 C10 C9 . . 122.6(2) ?
    N5 C10 H10 . . 118.7 ?
    C9 C10 H10 . . 118.7 ?
    N5 C11 C7 . . 123.64(19) ?
    N5 C11 C12 . . 115.96(18) ?
    C7 C11 C12 . . 120.40(19) ?
    N1 C12 C4 . . 123.3(2) ?
    N1 C12 C11 . . 115.93(18) ?
    C4 C12 C11 . . 120.7(2) ?
    N6 C13 C14 . . 122.7(2) ?
    N6 C13 H13 . . 118.6 ?
    C14 C13 H13 . . 118.6 ?
    C15 C14 C13 . . 120.7(2) ?
    C15 C14 H14 . . 119.7 ?
    C13 C14 H14 . . 119.7 ?
    C14 C15 C16 . . 118.6(2) ?
    C14 C15 H15 . . 120.7 ?
    C16 C15 H15 . . 120.7 ?
    C24 C16 C15 . . 117.40(19) ?
    C24 C16 C17 . . 118.26(19) ?
    C15 C16 C17 . . 124.3(2) ?
    C18 C17 C16 . . 121.2(2) ?
    C18 C17 H17 . . 119.4 ?
    C16 C17 H17 . . 119.4 ?
    C17 C18 C19 . . 121.6(2) ?
    C17 C18 H18 . . 119.2 ?
    C19 C18 H18 . . 119.2 ?
    C23 C19 C20 . . 117.09(19) ?
    C23 C19 C18 . . 118.12(19) ?
    C20 C19 C18 . . 124.7(2) ?
    C21 C20 C19 . . 118.9(2) ?
    C21 C20 H20 . . 120.5 ?
    C19 C20 H20 . . 120.5 ?
    C20 C21 C22 . . 120.5(2) ?
    C20 C21 H21 . . 119.8 ?
    C22 C21 H21 . . 119.8 ?
    N4 C22 C21 . . 122.9(2) ?
    N4 C22 H22 . . 118.6 ?
    C21 C22 H22 . . 118.6 ?
    N4 C23 C19 . . 123.98(18) ?
    N4 C23 C24 . . 115.81(16) ?
    C19 C23 C24 . . 120.22(18) ?
    N6 C24 C16 . . 123.89(18) ?
    N6 C24 C23 . . 115.61(16) ?
    C16 C24 C23 . . 120.50(18) ?
    N2 C25 C26 . . 122.8(2) ?
    N2 C25 H25 . . 118.6 ?
    C26 C25 H25 . . 118.6 ?
    C27 C26 C25 . . 119.6(2) ?
    C27 C26 H26 . . 120.2 ?
    C25 C26 H26 . . 120.2 ?
    C26 C27 C28 . . 120.2(2) ?
    C26 C27 H27 . . 119.9 ?
    C28 C27 H27 . . 119.9 ?
    C36 C28 C27 . . 116.5(2) ?
    C36 C28 C29 . . 117.9(2) ?
    C27 C28 C29 . . 125.6(2) ?
    C30 C29 C28 . . 121.9(2) ?
    C30 C29 H29 . . 119.1 ?
    C28 C29 H29 . . 119.1 ?
    C29 C30 C31 . . 120.8(2) ?
    C29 C30 H30 . . 119.6 ?
    C31 C30 H30 . . 119.6 ?
    C32 C31 C35 . . 117.0(2) ?
    C32 C31 C30 . . 124.6(2) ?
    C35 C31 C30 . . 118.4(2) ?
    C33 C32 C31 . . 119.5(2) ?
    C33 C32 H32 . . 120.3 ?
    C31 C32 H32 . . 120.3 ?
    C32 C33 C34 . . 120.0(2) ?
    C32 C33 H33 . . 120.0 ?
    C34 C33 H33 . . 120.0 ?
    N3 C34 C33 . . 122.8(2) ?
    N3 C34 H34 . . 118.6 ?
    C33 C34 H34 . . 118.6 ?
    N3 C35 C31 . . 123.66(19) ?
    N3 C35 C36 . . 115.81(18) ?
    C31 C35 C36 . . 120.53(19) ?
    N2 C36 C28 . . 123.7(2) ?
    N2 C36 C35 . . 115.97(17) ?
    C28 C36 C35 . . 120.4(2) ?
    O1 C37 C38 . . 136.4(2) ?
    O1 C37 C40 . . 134.1(2) ?
    C38 C37 C40 . . 89.48(18) ?
    O4 C38 C39 . . 134.8(2) ?
    O4 C38 C37 . . 134.7(2) ?
    C39 C38 C37 . . 90.54(19) ?
    O3 C39 C38 . . 134.9(2) ?
    O3 C39 C40 . . 134.6(2) ?
    C38 C39 C40 . . 90.44(19) ?
    O2 C40 C39 . . 136.5(2) ?
    O2 C40 C37 . . 134.0(2) ?
    C39 C40 C37 . . 89.50(18) ?
    C1 N1 C12 . . 117.48(18) ?
    C1 N1 Fe1 . . 129.75(15) ?
    C12 N1 Fe1 . . 112.71(13) ?
    C25 N2 C36 . . 117.28(18) ?
    C25 N2 Fe1 . . 130.09(15) ?
    C36 N2 Fe1 . . 112.63(13) ?
    C34 N3 C35 . . 117.04(18) ?
    C34 N3 Fe1 . . 130.13(15) ?
    C35 N3 Fe1 . . 112.78(13) ?
    C22 N4 C23 . . 116.67(17) ?
    C22 N4 Fe1 . . 130.36(14) ?
    C23 N4 Fe1 . . 112.97(12) ?
    C10 N5 C11 . . 117.24(18) ?
    C10 N5 Fe1 . . 129.97(15) ?
    C11 N5 Fe1 . . 112.78(13) ?
    C13 N6 C24 . . 116.60(17) ?
    C13 N6 Fe1 . . 130.57(14) ?
    C24 N6 Fe1 . . 112.83(12) ?
    H5A O5 H5B . . 105(2) ?
    H6A O6 H6B . . 103.7(18) ?
    H7A O7 H7B . . 115(2) ?
    H8A O8 H8B . . 108.2(19) ?
    H9B O9 H9A . . 102(3) ?
    H10A O10 H10B . . 112(2) ?
    H11A O11 H11B . . 106.9(19) ?
    H12A O12 H12B . . 103(2) ?
    N2 Fe1 N3 . . 82.80(7) yes
    N2 Fe1 N4 . . 93.58(7) yes
    N3 Fe1 N4 . . 174.11(7) yes
    N2 Fe1 N6 . . 90.91(7) yes
    N3 Fe1 N6 . . 92.67(6) yes
    N4 Fe1 N6 . . 82.71(6) yes
    N2 Fe1 N1 . . 173.69(7) yes
    N3 Fe1 N1 . . 92.45(7) yes
    N4 Fe1 N1 . . 91.48(7) yes
    N6 Fe1 N1 . . 93.46(7) yes
    N2 Fe1 N5 . . 93.37(7) yes
    N3 Fe1 N5 . . 91.43(7) yes
    N4 Fe1 N5 . . 93.43(7) yes
    N6 Fe1 N5 . . 174.41(7) yes
    N1 Fe1 N5 . . 82.57(7) yes
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
    N1 C1 C2 C3 . . . . 1.0(4) ?
    C1 C2 C3 C4 . . . . 0.7(4) ?
    C2 C3 C4 C12 . . . . -2.1(4) ?
    C2 C3 C4 C5 . . . . 179.0(3) ?
    C12 C4 C5 C6 . . . . 0.0(5) ?
    C3 C4 C5 C6 . . . . 178.9(3) ?
    C4 C5 C6 C7 . . . . -1.0(5) ?
    C5 C6 C7 C11 . . . . 0.9(5) ?
    C5 C6 C7 C8 . . . . 179.6(3) ?
    C11 C7 C8 C9 . . . . 0.0(4) ?
    C6 C7 C8 C9 . . . . -178.7(3) ?
    C7 C8 C9 C10 . . . . -0.7(4) ?
    C8 C9 C10 N5 . . . . 0.5(4) ?
    C8 C7 C11 N5 . . . . 1.0(4) ?
    C6 C7 C11 N5 . . . . 179.8(2) ?
    C8 C7 C11 C12 . . . . -178.5(2) ?
    C6 C7 C11 C12 . . . . 0.3(4) ?
    C3 C4 C12 N1 . . . . 2.0(4) ?
    C5 C4 C12 N1 . . . . -179.0(2) ?
    C3 C4 C12 C11 . . . . -177.9(2) ?
    C5 C4 C12 C11 . . . . 1.1(4) ?
    N5 C11 C12 N1 . . . . -0.7(3) ?
    C7 C11 C12 N1 . . . . 178.8(2) ?
    N5 C11 C12 C4 . . . . 179.2(2) ?
    C7 C11 C12 C4 . . . . -1.3(3) ?
    N6 C13 C14 C15 . . . . -0.3(4) ?
    C13 C14 C15 C16 . . . . 1.4(3) ?
    C14 C15 C16 C24 . . . . -0.2(3) ?
    C14 C15 C16 C17 . . . . 178.2(2) ?
    C24 C16 C17 C18 . . . . 2.2(3) ?
    C15 C16 C17 C18 . . . . -176.2(2) ?
    C16 C17 C18 C19 . . . . -1.8(4) ?
    C17 C18 C19 C23 . . . . -0.5(3) ?
    C17 C18 C19 C20 . . . . -177.8(2) ?
    C23 C19 C20 C21 . . . . -0.2(3) ?
    C18 C19 C20 C21 . . . . 177.1(2) ?
    C19 C20 C21 C22 . . . . 0.6(4) ?
    C20 C21 C22 N4 . . . . -0.7(4) ?
    C20 C19 C23 N4 . . . . 0.0(3) ?
    C18 C19 C23 N4 . . . . -177.52(18) ?
    C20 C19 C23 C24 . . . . 179.81(18) ?
    C18 C19 C23 C24 . . . . 2.3(3) ?
    C15 C16 C24 N6 . . . . -2.2(3) ?
    C17 C16 C24 N6 . . . . 179.31(18) ?
    C15 C16 C24 C23 . . . . 178.15(18) ?
    C17 C16 C24 C23 . . . . -0.4(3) ?
    N4 C23 C24 N6 . . . . -1.8(2) ?
    C19 C23 C24 N6 . . . . 178.45(17) ?
    N4 C23 C24 C16 . . . . 177.94(17) ?
    C19 C23 C24 C16 . . . . -1.9(3) ?
    N2 C25 C26 C27 . . . . 0.3(4) ?
    C25 C26 C27 C28 . . . . 1.2(4) ?
    C26 C27 C28 C36 . . . . -1.6(4) ?
    C26 C27 C28 C29 . . . . 177.9(2) ?
    C36 C28 C29 C30 . . . . 0.6(4) ?
    C27 C28 C29 C30 . . . . -178.9(3) ?
    C28 C29 C30 C31 . . . . -1.6(4) ?
    C29 C30 C31 C32 . . . . -179.1(2) ?
    C29 C30 C31 C35 . . . . 0.6(3) ?
    C35 C31 C32 C33 . . . . -0.1(3) ?
    C30 C31 C32 C33 . . . . 179.7(2) ?
    C31 C32 C33 C34 . . . . -0.5(4) ?
    C32 C33 C34 N3 . . . . 0.7(4) ?
    C32 C31 C35 N3 . . . . 0.5(3) ?
    C30 C31 C35 N3 . . . . -179.27(19) ?
    C32 C31 C35 C36 . . . . -178.80(19) ?
    C30 C31 C35 C36 . . . . 1.4(3) ?
    C27 C28 C36 N2 . . . . 0.7(3) ?
    C29 C28 C36 N2 . . . . -178.9(2) ?
    C27 C28 C36 C35 . . . . -179.0(2) ?
    C29 C28 C36 C35 . . . . 1.4(3) ?
    N3 C35 C36 N2 . . . . -1.5(3) ?
    C31 C35 C36 N2 . . . . 177.82(17) ?
    N3 C35 C36 C28 . . . . 178.19(18) ?
    C31 C35 C36 C28 . . . . -2.5(3) ?
    O1 C37 C38 O4 . . . . -4.1(5) ?
    C40 C37 C38 O4 . . . . 178.4(3) ?
    O1 C37 C38 C39 . . . . 175.8(3) ?
    C40 C37 C38 C39 . . . . -1.73(18) ?
    O4 C38 C39 O3 . . . . 3.5(5) ?
    C37 C38 C39 O3 . . . . -176.3(3) ?
    O4 C38 C39 C40 . . . . -178.4(3) ?
    C37 C38 C39 C40 . . . . 1.74(18) ?
    O3 C39 C40 O2 . . . . -3.1(5) ?
    C38 C39 C40 O2 . . . . 178.8(3) ?
    O3 C39 C40 C37 . . . . 176.4(3) ?
    C38 C39 C40 C37 . . . . -1.73(18) ?
    O1 C37 C40 O2 . . . . 3.6(5) ?
    C38 C37 C40 O2 . . . . -178.8(3) ?
    O1 C37 C40 C39 . . . . -175.9(3) ?
    C38 C37 C40 C39 . . . . 1.71(18) ?
    C2 C1 N1 C12 . . . . -1.1(3) ?
    C2 C1 N1 Fe1 . . . . 175.80(17) ?
    C4 C12 N1 C1 . . . . -0.4(3) ?
    C11 C12 N1 C1 . . . . 179.48(19) ?
    C4 C12 N1 Fe1 . . . . -177.87(18) ?
    C11 C12 N1 Fe1 . . . . 2.0(2) ?
    C26 C25 N2 C36 . . . . -1.3(3) ?
    C26 C25 N2 Fe1 . . . . 178.06(17) ?
    C28 C36 N2 C25 . . . . 0.8(3) ?
    C35 C36 N2 C25 . . . . -179.56(18) ?
    C28 C36 N2 Fe1 . . . . -178.68(17) ?
    C35 C36 N2 Fe1 . . . . 1.0(2) ?
    C33 C34 N3 C35 . . . . -0.3(3) ?
    C33 C34 N3 Fe1 . . . . 177.02(17) ?
    C31 C35 N3 C34 . . . . -0.3(3) ?
    C36 C35 N3 C34 . . . . 179.01(18) ?
    C31 C35 N3 Fe1 . . . . -178.07(15) ?
    C36 C35 N3 Fe1 . . . . 1.2(2) ?
    C21 C22 N4 C23 . . . . 0.5(3) ?
    C21 C22 N4 Fe1 . . . . -179.08(17) ?
    C19 C23 N4 C22 . . . . -0.1(3) ?
    C24 C23 N4 C22 . . . . -179.93(17) ?
    C19 C23 N4 Fe1 . . . . 179.50(15) ?
    C24 C23 N4 Fe1 . . . . -0.3(2) ?
    C9 C10 N5 C11 . . . . 0.5(3) ?
    C9 C10 N5 Fe1 . . . . 179.64(16) ?
    C7 C11 N5 C10 . . . . -1.2(3) ?
    C12 C11 N5 C10 . . . . 178.35(18) ?
    C7 C11 N5 Fe1 . . . . 179.49(18) ?
    C12 C11 N5 Fe1 . . . . -1.0(2) ?
    C14 C13 N6 C24 . . . . -1.9(3) ?
    C14 C13 N6 Fe1 . . . . 178.08(16) ?
    C16 C24 N6 C13 . . . . 3.2(3) ?
    C23 C24 N6 C13 . . . . -177.15(17) ?
    C16 C24 N6 Fe1 . . . . -176.78(15) ?
    C23 C24 N6 Fe1 . . . . 2.9(2) ?
    C25 N2 Fe1 N3 . . . . -179.60(19) ?
    C36 N2 Fe1 N3 . . . . -0.26(13) ?
    C25 N2 Fe1 N4 . . . . 5.07(19) ?
    C36 N2 Fe1 N4 . . . . -175.59(13) ?
    C25 N2 Fe1 N6 . . . . 87.82(19) ?
    C36 N2 Fe1 N6 . . . . -92.83(13) ?
    C25 N2 Fe1 N5 . . . . -88.58(19) ?
    C36 N2 Fe1 N5 . . . . 90.76(13) ?
    C34 N3 Fe1 N2 . . . . -177.9(2) ?
    C35 N3 Fe1 N2 . . . . -0.54(13) ?
    C34 N3 Fe1 N6 . . . . -87.36(19) ?
    C35 N3 Fe1 N6 . . . . 90.04(13) ?
    C34 N3 Fe1 N1 . . . . 6.23(19) ?
    C35 N3 Fe1 N1 . . . . -176.38(13) ?
    C34 N3 Fe1 N5 . . . . 88.85(19) ?
    C35 N3 Fe1 N5 . . . . -93.76(14) ?
    C22 N4 Fe1 N2 . . . . -88.52(18) ?
    C23 N4 Fe1 N2 . . . . 91.91(13) ?
    C22 N4 Fe1 N6 . . . . -178.98(19) ?
    C23 N4 Fe1 N6 . . . . 1.45(13) ?
    C22 N4 Fe1 N1 . . . . 87.72(18) ?
    C23 N4 Fe1 N1 . . . . -91.85(13) ?
    C22 N4 Fe1 N5 . . . . 5.08(19) ?
    C23 N4 Fe1 N5 . . . . -174.49(13) ?
    C13 N6 Fe1 N2 . . . . 84.18(18) ?
    C24 N6 Fe1 N2 . . . . -95.88(13) ?
    C13 N6 Fe1 N3 . . . . 1.34(19) ?
    C24 N6 Fe1 N3 . . . . -178.71(13) ?
    C13 N6 Fe1 N4 . . . . 177.67(19) ?
    C24 N6 Fe1 N4 . . . . -2.38(12) ?
    C13 N6 Fe1 N1 . . . . -91.27(18) ?
    C24 N6 Fe1 N1 . . . . 88.67(13) ?
    C1 N1 Fe1 N3 . . . . -87.91(18) ?
    C12 N1 Fe1 N3 . . . . 89.14(14) ?
    C1 N1 Fe1 N4 . . . . 87.70(18) ?
    C12 N1 Fe1 N4 . . . . -95.25(14) ?
    C1 N1 Fe1 N6 . . . . 4.91(19) ?
    C12 N1 Fe1 N6 . . . . -178.03(14) ?
    C1 N1 Fe1 N5 . . . . -179.04(19) ?
    C12 N1 Fe1 N5 . . . . -1.98(13) ?
    C10 N5 Fe1 N2 . . . . 7.25(19) ?
    C11 N5 Fe1 N2 . . . . -173.54(14) ?
    C10 N5 Fe1 N3 . . . . 90.11(18) ?
    C11 N5 Fe1 N3 . . . . -90.67(14) ?
    C10 N5 Fe1 N4 . . . . -86.55(18) ?
    C11 N5 Fe1 N4 . . . . 92.66(14) ?
    C10 N5 Fe1 N1 . . . . -177.60(19) ?
    C11 N5 Fe1 N1 . . . . 1.61(14) ?
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
    O5 H5A O12 3_657 0.840(15) 2.128(16) 2.878(4) 149(2)
    O5 H5B O6 . 0.843(15) 1.914(15) 2.731(3) 163(2)
    O6 H6A O7 3_756 0.864(15) 1.970(15) 2.816(3) 166(2)
    O6 H6B O10 2_746 0.891(15) 1.805(15) 2.677(3) 166(2)
    O7 H7A O1 3_756 0.817(15) 2.011(16) 2.811(3) 166(3)
    O7 H7B O2 . 0.824(15) 1.924(15) 2.737(2) 169(2)
    O8 H8A O3 . 0.847(15) 1.880(16) 2.722(3) 173(2)
    O8 H8B O7 . 0.820(15) 2.023(17) 2.832(3) 169(2)
    O9 H9B O3 . 0.89(2) 1.94(3) 2.782(4) 157(7)
    O9 H9A O11 4_565 0.86(2) 2.53(6) 3.147(5) 129(6)
    O10 H10A O4 . 0.837(15) 1.942(17) 2.745(3) 160(2)
    O10 H10B O9 . 0.851(15) 1.954(17) 2.786(4) 165(2)
    O11 H11A O4 . 0.865(16) 1.860(16) 2.720(3) 173(2)
    O11 H11B O8 4_566 0.817(15) 2.001(16) 2.808(3) 170(2)
    O12 H12A O5 1_455 0.828(15) 1.959(16) 2.775(4) 168(2)
    O12 H12B O11 1_455 0.882(15) 2.13(2) 2.771(3) 129(2)
    C20 H20 O2 4_566 0.93 2.57 3.267(3) 132
data_global
_journal_date_recd_electronic     2005-06-15
_journal_date_accepted     2005-06-21
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2005
_journal_volume     61
_journal_issue      7
_journal_page_first     m1405
_journal_page_last     m1407
_journal_paper_category     EM
_publ_contact_author_name     'Uçar İbrahim'
_publ_contact_author_address
;
Department of Physics
Faculty of Arts and Sciences
Ondokuz Mayís University
TR-55139
Kurupelit-Samsun
Turkey
;
_publ_contact_author_email     iucar@omu.edu.tr
_publ_contact_author_fax      903624576081
_publ_contact_author_phone      903624576020
_publ_section_title
;
Tris(1,10-phenanthroline-κ²N,N')iron(II) squarate octahydrate
;
loop_
    _publ_author_name
    _publ_author_address
    'Uçar, İbrahim'
;
Department of Physics
Faculty of Arts and Sciences
Ondokuz Mayís University
TR-55139 Kurupelit-Samsun
Turkey
;
    'Paşaoĝlu,  Hümeyra'
;
Department of Physics
Faculty of Arts and Sciences
Ondokuz Mayís University
TR-55139 Kurupelit-Samsun
Turkey
;
    'Büyükgüngör,  Orhan'
;
Department of Physics
Faculty of Arts and Sciences
Ondokuz Mayís University
TR-55139 Kurupelit-Samsun
Turkey
;
    'Bulut, Ahmet'
;
Department of Physics
Faculty of Arts and Sciences
Ondokuz Mayís University
TR-55139 Kurupelit-Samsun
Turkey
;
