##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# 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/  #
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#                                                                            #
#            Copyright International Union of Crystallography                #
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##############################################################################
                                             
data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2006-07-05
_journal_date_accepted     2006-07-13
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue      8
_journal_page_first     m1871
_journal_page_last     m1872
_journal_paper_category     EM
_journal_coeditor_code     AT2058
_publ_contact_author_name     'Prof. Zhang Shu-Sheng'
_publ_contact_author_address
;     College of Chemistry and Molecular Engineering
      Qingdao University of Science and Technology
      266042 Qingdao, Shandong
      People's Republic of China
;
_publ_contact_author_email     shushzhang@126.com
_publ_contact_author_fax     '+86 532 84022750'
_publ_contact_author_phone     '+86 532 84022750'
_publ_section_title
;
Aqua(2,9-dimethyl-1,10-phenanthroline-κ²N,N')dinitratoiron(II)
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Cai-Feng Ding' ?
;     College of Chemistry and Molecular Engineering
      Qingdao University of Science and Technology
      266042 Qingdao, Shandong
      People's Republic of China
;
    'Yue-Qin Yu' ?
;     College of Chemistry and Molecular Engineering
      Qingdao University of Science and Technology
      266042 Qingdao, Shandong
      People's Republic of China
;
    'Mei-Ling Zhang' ?
;     College of Chemistry and Molecular Engineering
      Qingdao University of Science and Technology
      266042 Qingdao, Shandong
      People's Republic of China
;
    'Xue-Mei Li' ?
;     College of Chemistry and Molecular Engineering
      Qingdao University of Science and Technology
      266042 Qingdao, Shandong
      People's Republic of China
;
    'Shu-Sheng Zhang' ?
;     College of Chemistry and Molecular Engineering
      Qingdao University of Science and Technology
      266042 Qingdao, Shandong
      People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Aqua(2,9-dimethyl-1,10-phenanthroline-κ²N,N)dinitratoiron(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C14 H14 Fe N4 O7'
_chemical_formula_sum     'C14 H14 Fe N4 O7'
_chemical_formula_iupac     '[Fe (N O3)2 (C14 H12 N2) (H2 O)]'
_chemical_formula_weight     406.14
_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     11.1447(13)
_cell_length_b     10.8137(13)
_cell_length_c     15.0625(14)
_cell_angle_alpha     90.00
_cell_angle_beta     113.306(7)
_cell_angle_gamma     90.00
_cell_volume     1667.1(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     3587
_cell_measurement_theta_min     2.4
_cell_measurement_theta_max     24.8
_cell_measurement_temperature     293(2)
_exptl_crystal_description     brown
_exptl_crystal_colour     plate
_exptl_crystal_size_max     0.28
_exptl_crystal_size_mid     0.19
_exptl_crystal_size_min     0.09
_exptl_crystal_density_diffrn     1.618
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     832
_exptl_absorpt_coefficient_mu     0.951
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.7765
_exptl_absorpt_correction_T_max     0.9193
_exptl_special_details
;
;
_diffrn_ambient_temperature     293(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
;
Siemens SMART 1000 CCD area-detector
;
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     8.33
_diffrn_reflns_number     9395
_diffrn_reflns_av_R_equivalents     0.0241
_diffrn_reflns_av_sigmaI/netI     0.0308
_diffrn_reflns_theta_min     1.99
_diffrn_reflns_theta_max     26.05
_diffrn_reflns_theta_full     26.05
_diffrn_measured_fraction_theta_max     0.994
_diffrn_measured_fraction_theta_full     0.994
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -17
_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 > 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     3287
_reflns_number_gt     2747
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0464
_refine_ls_R_factor_gt     0.0382
_refine_ls_wR_factor_gt     0.1003
_refine_ls_wR_factor_ref     0.1066
_refine_ls_goodness_of_fit_ref     1.041
_refine_ls_restrained_S_all     1.041
_refine_ls_number_reflns     3287
_refine_ls_number_parameters     243
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0646P)²+0.2884P] 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     0.318
_refine_diff_density_min     -0.367
_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'
    'Fe' 'Fe' 0.3463 0.8444
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Siemens, 1996)'
_computing_cell_refinement     'SAINT (Siemens, 1996)'
_computing_data_reduction     SAINT
_computing_structure_solution     'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement     SHELXTL
_computing_molecular_graphics     SHELXTL
_computing_publication_material
                       'SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 2003)'
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 0.18586(3) -0.21765(3) -0.03978(2) 0.04389(14) Uani d . 1 . .
    O O1W 0.1224(2) -0.2240(2) 0.07252(16) 0.0665(5) Uani d . 1 . .
    O O1 0.2888(2) -0.1243(3) -0.12013(14) 0.1000(8) Uani d . 1 . .
    O O2 0.1746(3) -0.2632(2) -0.2104(2) 0.1128(10) Uani d . 1 . .
    O O3 0.29007(19) -0.1477(2) -0.26142(13) 0.0713(5) Uani d . 1 . .
    O O4 -0.0109(2) -0.1784(2) -0.13457(15) 0.0790(6) Uani d . 1 . .
    O O5 0.09589(19) -0.0221(2) -0.05798(14) 0.0737(5) Uani d . 1 . .
    O O6 -0.1064(2) -0.0010(2) -0.15652(15) 0.0917(7) Uani d . 1 . .
    N N1 0.21161(19) -0.41168(19) -0.02963(13) 0.0505(5) Uani d . 1 . .
    N N2 0.38016(19) -0.23061(18) 0.06581(13) 0.0471(4) Uani d . 1 . .
    N N3 0.2513(2) -0.1776(2) -0.19803(16) 0.0620(6) Uani d . 1 . .
    N N4 -0.0092(2) -0.0650(2) -0.11710(15) 0.0622(6) Uani d . 1 . .
    C C1 -0.0064(3) -0.4612(3) -0.1472(2) 0.0834(9) Uani d . 1 . .
    H H1A -0.0123 -0.3726 -0.1488 0.125 Uiso calc R 1 . .
    H H1B -0.0718 -0.4948 -0.1275 0.125 Uiso calc R 1 . .
    H H1C -0.0200 -0.4916 -0.2103 0.125 Uiso calc R 1 . .
    C C2 0.1257(3) -0.4994(3) -0.0769(2) 0.0621(6) Uani d . 1 . .
    C C3 0.1592(3) -0.6256(3) -0.0607(3) 0.0808(9) Uani d . 1 . .
    H H3A 0.0984 -0.6856 -0.0942 0.097 Uiso calc R 1 . .
    C C4 0.2786(3) -0.6602(3) 0.0030(3) 0.0802(9) Uani d . 1 . .
    H H4A 0.2999 -0.7436 0.0130 0.096 Uiso calc R 1 . .
    C C5 0.3708(3) -0.5697(2) 0.0542(2) 0.0614(6) Uani d . 1 . .
    C C6 0.5002(3) -0.5978(3) 0.1212(2) 0.0738(8) Uani d . 1 . .
    H H6A 0.5260 -0.6799 0.1335 0.089 Uiso calc R 1 . .
    C C7 0.5852(3) -0.5077(3) 0.1667(2) 0.0713(8) Uani d . 1 . .
    H H7A 0.6694 -0.5285 0.2090 0.086 Uiso calc R 1 . .
    C C8 0.5482(2) -0.3802(3) 0.15102(17) 0.0577(6) Uani d . 1 . .
    C C9 0.6312(3) -0.2818(3) 0.1978(2) 0.0704(8) Uani d . 1 . .
    H H9A 0.7159 -0.2977 0.2419 0.085 Uiso calc R 1 . .
    C C10 0.5882(3) -0.1636(3) 0.17887(19) 0.0685(7) Uani d . 1 . .
    H H10A 0.6435 -0.0987 0.2101 0.082 Uiso calc R 1 . .
    C C11 0.4603(2) -0.1385(2) 0.11229(16) 0.0548(6) Uani d . 1 . .
    C C12 0.4223(2) -0.3495(2) 0.08496(15) 0.0485(5) Uani d . 1 . .
    C C13 0.3322(2) -0.4459(2) 0.03532(16) 0.0503(6) Uani d . 1 . .
    C C14 0.4097(3) -0.0095(3) 0.09242(19) 0.0665(7) Uani d . 1 . .
    H H14A 0.3216 -0.0105 0.0449 0.100 Uiso calc R 1 . .
    H H14B 0.4635 0.0379 0.0686 0.100 Uiso calc R 1 . .
    H H14C 0.4116 0.0271 0.1510 0.100 Uiso calc R 1 . .
    H H2W 0.106(4) -0.160(5) 0.097(3) 0.138(17) Uiso d . 1 . .
    H H1W 0.193(4) -0.259(4) 0.133(3) 0.120(15) Uiso d . 1 . .
_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 O1W . 2.077(2) yes
    Fe1 N1 . 2.115(2) yes
    Fe1 N2 . 2.1244(19) yes
    Fe1 O4 . 2.133(2) yes
    Fe1 O1 . 2.213(2) yes
    Fe1 O5 . 2.310(2) yes
    O1W H2W . 0.84(5) ?
    O1W H1W . 1.02(4) ?
    O1 N3 . 1.223(3) ?
    O2 N3 . 1.223(3) ?
    O3 N3 . 1.237(3) ?
    O4 N4 . 1.252(3) ?
    O5 N4 . 1.247(3) ?
    O6 N4 . 1.223(3) ?
    N1 C2 . 1.335(3) ?
    N1 C13 . 1.364(3) ?
    N2 C11 . 1.336(3) ?
    N2 C12 . 1.360(3) ?
    C1 C2 . 1.492(4) ?
    C1 H1A . 0.9600 ?
    C1 H1B . 0.9600 ?
    C1 H1C . 0.9600 ?
    C2 C3 . 1.411(4) ?
    C3 C4 . 1.349(5) ?
    C3 H3A . 0.9300 ?
    C4 C5 . 1.408(4) ?
    C4 H4A . 0.9300 ?
    C5 C13 . 1.400(3) ?
    C5 C6 . 1.428(4) ?
    C6 C7 . 1.342(5) ?
    C6 H6A . 0.9300 ?
    C7 C8 . 1.432(4) ?
    C7 H7A . 0.9300 ?
    C8 C12 . 1.401(3) ?
    C8 C9 . 1.403(4) ?
    C9 C10 . 1.355(4) ?
    C9 H9A . 0.9300 ?
    C10 C11 . 1.407(3) ?
    C10 H10A . 0.9300 ?
    C11 C14 . 1.489(4) ?
    C12 C13 . 1.435(3) ?
    C14 H14A . 0.9600 ?
    C14 H14B . 0.9600 ?
    C14 H14C . 0.9600 ?
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
    O1W Fe1 N1 . . 89.33(8) ?
    O1W Fe1 N2 . . 87.87(8) ?
    N1 Fe1 N2 . . 79.13(8) ?
    O1W Fe1 O4 . . 87.73(9) ?
    N1 Fe1 O4 . . 108.66(8) ?
    N2 Fe1 O4 . . 171.00(8) ?
    O1W Fe1 O1 . . 151.39(9) ?
    N1 Fe1 O1 . . 114.01(9) ?
    N2 Fe1 O1 . . 81.03(8) ?
    O4 Fe1 O1 . . 99.29(9) ?
    O1W Fe1 O5 . . 81.69(8) ?
    N1 Fe1 O5 . . 163.13(7) ?
    N2 Fe1 O5 . . 114.54(7) ?
    O4 Fe1 O5 . . 56.99(8) ?
    O1 Fe1 O5 . . 79.18(9) ?
    Fe1 O1W H2W . . 123(3) ?
    Fe1 O1W H1W . . 111(2) ?
    H2W O1W H1W . . 97(4) ?
    N3 O1 Fe1 . . 104.8(2) ?
    N4 O4 Fe1 . . 97.34(16) ?
    N4 O5 Fe1 . . 89.11(15) ?
    C2 N1 C13 . . 119.0(2) ?
    C2 N1 Fe1 . . 128.17(17) ?
    C13 N1 Fe1 . . 112.81(16) ?
    C11 N2 C12 . . 119.4(2) ?
    C11 N2 Fe1 . . 127.95(16) ?
    C12 N2 Fe1 . . 112.68(16) ?
    O1 N3 O2 . . 117.1(3) ?
    O1 N3 O3 . . 121.7(3) ?
    O2 N3 O3 . . 121.1(3) ?
    O6 N4 O5 . . 122.5(3) ?
    O6 N4 O4 . . 121.0(2) ?
    O5 N4 O4 . . 116.6(2) ?
    C2 C1 H1A . . 109.5 ?
    C2 C1 H1B . . 109.5 ?
    H1A C1 H1B . . 109.5 ?
    C2 C1 H1C . . 109.5 ?
    H1A C1 H1C . . 109.5 ?
    H1B C1 H1C . . 109.5 ?
    N1 C2 C3 . . 120.7(3) ?
    N1 C2 C1 . . 118.7(3) ?
    C3 C2 C1 . . 120.7(3) ?
    C4 C3 C2 . . 120.7(3) ?
    C4 C3 H3A . . 119.7 ?
    C2 C3 H3A . . 119.7 ?
    C3 C4 C5 . . 119.9(3) ?
    C3 C4 H4A . . 120.1 ?
    C5 C4 H4A . . 120.1 ?
    C13 C5 C4 . . 117.0(3) ?
    C13 C5 C6 . . 119.3(3) ?
    C4 C5 C6 . . 123.6(3) ?
    C7 C6 C5 . . 121.2(3) ?
    C7 C6 H6A . . 119.4 ?
    C5 C6 H6A . . 119.4 ?
    C6 C7 C8 . . 121.0(3) ?
    C6 C7 H7A . . 119.5 ?
    C8 C7 H7A . . 119.5 ?
    C12 C8 C9 . . 116.9(2) ?
    C12 C8 C7 . . 119.2(3) ?
    C9 C8 C7 . . 123.9(2) ?
    C10 C9 C8 . . 120.1(3) ?
    C10 C9 H9A . . 120.0 ?
    C8 C9 H9A . . 120.0 ?
    C9 C10 C11 . . 120.5(3) ?
    C9 C10 H10A . . 119.8 ?
    C11 C10 H10A . . 119.8 ?
    N2 C11 C10 . . 120.5(2) ?
    N2 C11 C14 . . 118.2(2) ?
    C10 C11 C14 . . 121.3(2) ?
    N2 C12 C8 . . 122.6(2) ?
    N2 C12 C13 . . 117.66(19) ?
    C8 C12 C13 . . 119.7(2) ?
    N1 C13 C5 . . 122.8(2) ?
    N1 C13 C12 . . 117.7(2) ?
    C5 C13 C12 . . 119.5(2) ?
    C11 C14 H14A . . 109.5 ?
    C11 C14 H14B . . 109.5 ?
    H14A C14 H14B . . 109.5 ?
    C11 C14 H14C . . 109.5 ?
    H14A C14 H14C . . 109.5 ?
    H14B C14 H14C . . 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
    O1W Fe1 O1 N3 . . . . -163.61(17) ?
    N1 Fe1 O1 N3 . . . . 54.20(19) ?
    N2 Fe1 O1 N3 . . . . 127.98(19) ?
    O4 Fe1 O1 N3 . . . . -61.13(19) ?
    O5 Fe1 O1 N3 . . . . -114.75(18) ?
    O1W Fe1 O4 N4 . . . . 81.21(17) ?
    N1 Fe1 O4 N4 . . . . 169.74(15) ?
    N2 Fe1 O4 N4 . . . . 20.4(6) ?
    O1 Fe1 O4 N4 . . . . -70.89(18) ?
    O5 Fe1 O4 N4 . . . . -0.35(14) ?
    O1W Fe1 O5 N4 . . . . -92.35(15) ?
    N1 Fe1 O5 N4 . . . . -33.8(3) ?
    N2 Fe1 O5 N4 . . . . -176.15(14) ?
    O4 Fe1 O5 N4 . . . . 0.35(14) ?
    O1 Fe1 O5 N4 . . . . 109.02(15) ?
    O1W Fe1 N1 C2 . . . . 91.0(2) ?
    N2 Fe1 N1 C2 . . . . 179.0(2) ?
    O4 Fe1 N1 C2 . . . . 3.7(2) ?
    O1 Fe1 N1 C2 . . . . -106.0(2) ?
    O5 Fe1 N1 C2 . . . . 33.5(4) ?
    O1W Fe1 N1 C13 . . . . -88.01(16) ?
    N2 Fe1 N1 C13 . . . . -0.05(14) ?
    O4 Fe1 N1 C13 . . . . -175.39(14) ?
    O1 Fe1 N1 C13 . . . . 74.92(16) ?
    O5 Fe1 N1 C13 . . . . -145.5(2) ?
    O1W Fe1 N2 C11 . . . . -89.5(2) ?
    N1 Fe1 N2 C11 . . . . -179.2(2) ?
    O4 Fe1 N2 C11 . . . . -28.7(6) ?
    O1 Fe1 N2 C11 . . . . 64.0(2) ?
    O5 Fe1 N2 C11 . . . . -9.7(2) ?
    O1W Fe1 N2 C12 . . . . 90.66(15) ?
    N1 Fe1 N2 C12 . . . . 0.93(14) ?
    O4 Fe1 N2 C12 . . . . 151.4(5) ?
    O1 Fe1 N2 C12 . . . . -115.80(16) ?
    O5 Fe1 N2 C12 . . . . 170.52(14) ?
    Fe1 O1 N3 O2 . . . . -1.2(3) ?
    Fe1 O1 N3 O3 . . . . 179.74(19) ?
    Fe1 O5 N4 O6 . . . . 179.4(2) ?
    Fe1 O5 N4 O4 . . . . -0.6(2) ?
    Fe1 O4 N4 O6 . . . . -179.3(2) ?
    Fe1 O4 N4 O5 . . . . 0.6(3) ?
    C13 N1 C2 C3 . . . . -0.5(4) ?
    Fe1 N1 C2 C3 . . . . -179.52(19) ?
    C13 N1 C2 C1 . . . . 179.5(2) ?
    Fe1 N1 C2 C1 . . . . 0.5(4) ?
    N1 C2 C3 C4 . . . . 0.1(4) ?
    C1 C2 C3 C4 . . . . -179.9(3) ?
    C2 C3 C4 C5 . . . . 0.3(5) ?
    C3 C4 C5 C13 . . . . -0.2(4) ?
    C3 C4 C5 C6 . . . . -178.5(3) ?
    C13 C5 C6 C7 . . . . 0.3(4) ?
    C4 C5 C6 C7 . . . . 178.6(3) ?
    C5 C6 C7 C8 . . . . 1.3(4) ?
    C6 C7 C8 C12 . . . . -1.9(4) ?
    C6 C7 C8 C9 . . . . 178.5(3) ?
    C12 C8 C9 C10 . . . . 0.5(4) ?
    C7 C8 C9 C10 . . . . -179.9(3) ?
    C8 C9 C10 C11 . . . . 0.0(4) ?
    C12 N2 C11 C10 . . . . 1.4(3) ?
    Fe1 N2 C11 C10 . . . . -178.39(17) ?
    C12 N2 C11 C14 . . . . -177.8(2) ?
    Fe1 N2 C11 C14 . . . . 2.3(3) ?
    C9 C10 C11 N2 . . . . -1.0(4) ?
    C9 C10 C11 C14 . . . . 178.3(3) ?
    C11 N2 C12 C8 . . . . -1.0(3) ?
    Fe1 N2 C12 C8 . . . . 178.89(16) ?
    C11 N2 C12 C13 . . . . 178.5(2) ?
    Fe1 N2 C12 C13 . . . . -1.7(2) ?
    C9 C8 C12 N2 . . . . 0.0(3) ?
    C7 C8 C12 N2 . . . . -179.7(2) ?
    C9 C8 C12 C13 . . . . -179.4(2) ?
    C7 C8 C12 C13 . . . . 0.9(3) ?
    C2 N1 C13 C5 . . . . 0.6(3) ?
    Fe1 N1 C13 C5 . . . . 179.76(18) ?
    C2 N1 C13 C12 . . . . -180.0(2) ?
    Fe1 N1 C13 C12 . . . . -0.8(2) ?
    C4 C5 C13 N1 . . . . -0.3(4) ?
    C6 C5 C13 N1 . . . . 178.2(2) ?
    C4 C5 C13 C12 . . . . -179.7(2) ?
    C6 C5 C13 C12 . . . . -1.2(4) ?
    N2 C12 C13 N1 . . . . 1.7(3) ?
    C8 C12 C13 N1 . . . . -178.82(19) ?
    N2 C12 C13 C5 . . . . -178.8(2) ?
    C8 C12 C13 C5 . . . . 0.6(3) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_D
    _geom_hbond_site_symmetry_H
    _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
    O1W H1W O2 . . 4_556 1.01(4) 2.46(4) 3.089(4) 120(3) yes
    O1W H1W O3 . . 4_556 1.01(4) 1.83(4) 2.824(3) 166(4) yes
    O1W H2W O6 . . 3_555 0.84(5) 1.96(5) 2.780(3) 167(5) yes
    C7 H7A O6 . . 4_656 0.93 2.54 3.416(4) 158 yes
