#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/88/2238892.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2238892
loop_
_publ_author_name
'Rusanova, Julia A.'
'Kozachuk, Olesia V.'
'Semenaka, Valentyna V.'
'Dyakonenko, Viktoriya V.'
_publ_section_title
;
 Bis(2,9-dimethyl-1,10-phenanthroline)copper(I)
 pentacyanidonitrosoferrate(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m684
_journal_page_last               m685
_journal_paper_doi               10.1107/S1600536813031760
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu (C14 H12 N2)2]2 [Fe (C N)5 (N O)]'
_chemical_formula_moiety         '2(C28 H24 N4 Cu +), C5 N6 O Fe 2-'
_chemical_formula_sum            'C61 H48 Cu2 Fe N14 O'
_chemical_formula_weight         1176.06
_chemical_name_systematic
;
Bis(2,9-dimethyl-1,10-phenanthroline)copper(I) pentacyanidonitrosoferrate(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.269(4)
_cell_angle_beta                 95.327(3)
_cell_angle_gamma                101.323(4)
_cell_formula_units_Z            1
_cell_length_a                   7.371(3)
_cell_length_b                   13.741(3)
_cell_length_c                   15.065(4)
_cell_measurement_reflns_used    4215
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.79
_cell_measurement_theta_min      2.73
_cell_volume                     1325.9(7)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8613
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.88
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  0.8066
_exptl_absorpt_correction_T_min  0.6036
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-shaped
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0468P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                3100
_reflns_number_total             5112
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lh5667.cif
_cod_data_source_block           I
_cod_database_code               2238892
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.24477(7) 0.18237(4) 0.30785(3) 0.04709(18) Uani d . 1 1 . .
Fe Fe1 0.9747(13) 0.5030(13) 0.0033(11) 0.0423(14) Uani d P 0.50 1 . .
N N1 0.3564(4) 0.2540(2) 0.2232(2) 0.0377(7) Uani d . 1 1 . .
N N2 0.1731(4) 0.0423(2) 0.1741(2) 0.0369(7) Uani d . 1 1 . .
N N3 0.3933(4) 0.1682(2) 0.4241(2) 0.0379(7) Uani d . 1 1 . .
N N4 0.1040(4) 0.2617(2) 0.4159(2) 0.0377(7) Uani d . 1 1 . .
C C1 0.4355(5) 0.3608(3) 0.2474(3) 0.0464(10) Uani d . 1 1 . .
C C2 0.5081(5) 0.3909(3) 0.1771(3) 0.0551(11) Uani d . 1 1 . .
H H2 0.5610 0.4656 0.1954 0.066 Uiso calc R 1 1 . .
C C3 0.5025(5) 0.3129(4) 0.0833(3) 0.0542(11) Uani d . 1 1 . .
H H3 0.5561 0.3335 0.0383 0.065 Uiso calc R 1 1 . .
C C4 0.4148(5) 0.2001(3) 0.0542(3) 0.0407(9) Uani d . 1 1 . .
C C5 0.3423(4) 0.1751(3) 0.1269(3) 0.0345(8) Uani d . 1 1 . .
C C6 0.2450(4) 0.0621(3) 0.1008(3) 0.0336(8) Uani d . 1 1 . .
C C7 0.2248(5) -0.0217(3) 0.0027(3) 0.0381(9) Uani d . 1 1 . .
C C8 0.3039(5) 0.0072(4) -0.0683(3) 0.0481(10) Uani d . 1 1 . .
H H8 0.2923 -0.0483 -0.1331 0.058 Uiso calc R 1 1 . .
C C9 0.3950(5) 0.1129(4) -0.0439(3) 0.0492(10) Uani d . 1 1 . .
H H9 0.4457 0.1292 -0.0918 0.059 Uiso calc R 1 1 . .
C C10 0.1271(5) -0.1296(3) -0.0187(3) 0.0458(10) Uani d . 1 1 . .
H H10 0.1092 -0.1876 -0.0829 0.055 Uiso calc R 1 1 . .
C C11 0.0583(5) -0.1498(3) 0.0538(3) 0.0460(10) Uani d . 1 1 . .
H H11 -0.0052 -0.2220 0.0394 0.055 Uiso calc R 1 1 . .
C C12 0.0824(5) -0.0622(3) 0.1510(3) 0.0383(9) Uani d . 1 1 . .
C C13 0.4435(6) 0.4460(3) 0.3521(3) 0.0654(12) Uani d . 1 1 . .
H H13A 0.5696 0.4934 0.3804 0.098 Uiso calc R 1 1 . .
H H13B 0.4081 0.4091 0.3919 0.098 Uiso calc R 1 1 . .
H H13C 0.3580 0.4902 0.3512 0.098 Uiso calc R 1 1 . .
C C14 0.0096(6) -0.0831(3) 0.2332(3) 0.0559(11) Uani d . 1 1 . .
H H14A 0.0870 -0.1209 0.2545 0.084 Uiso calc R 1 1 . .
H H14B -0.1182 -0.1286 0.2086 0.084 Uiso calc R 1 1 . .
H H14C 0.0137 -0.0133 0.2888 0.084 Uiso calc R 1 1 . .
C C15 0.5321(5) 0.1207(3) 0.4270(3) 0.0454(10) Uani d . 1 1 . .
C C16 0.6193(6) 0.1264(3) 0.5157(3) 0.0547(11) Uani d . 1 1 . .
H H16 0.7197 0.0947 0.5157 0.066 Uiso calc R 1 1 . .
C C17 0.5581(6) 0.1786(3) 0.6032(3) 0.0549(11) Uani d . 1 1 . .
H H17 0.6176 0.1830 0.6625 0.066 Uiso calc R 1 1 . .
C C18 0.4051(5) 0.2251(3) 0.6023(3) 0.0451(10) Uani d . 1 1 . .
C C19 0.3273(5) 0.2190(3) 0.5108(3) 0.0394(9) Uani d . 1 1 . .
C C20 0.1730(5) 0.2687(3) 0.5074(3) 0.0358(9) Uani d . 1 1 . .
C C21 0.1046(5) 0.3217(3) 0.5935(3) 0.0420(9) Uani d . 1 1 . .
C C22 0.1808(6) 0.3230(3) 0.6840(3) 0.0528(11) Uani d . 1 1 . .
H H22 0.1298 0.3551 0.7405 0.063 Uiso calc R 1 1 . .
C C23 0.3275(6) 0.2779(3) 0.6893(3) 0.0548(11) Uani d . 1 1 . .
H H23 0.3780 0.2813 0.7498 0.066 Uiso calc R 1 1 . .
C C24 -0.0412(6) 0.3721(3) 0.5857(3) 0.0516(11) Uani d . 1 1 . .
H H24 -0.0922 0.4082 0.6412 0.062 Uiso calc R 1 1 . .
C C25 -0.1066(6) 0.3674(3) 0.4963(3) 0.0516(10) Uani d . 1 1 . .
H H25 -0.2005 0.4022 0.4912 0.062 Uiso calc R 1 1 . .
C C26 -0.0338(5) 0.3106(3) 0.4117(3) 0.0417(9) Uani d . 1 1 . .
C C27 0.5909(6) 0.0609(4) 0.3308(3) 0.0619(12) Uani d . 1 1 . .
H H27A 0.5252 -0.0168 0.3005 0.093 Uiso calc R 1 1 . .
H H27B 0.7245 0.0690 0.3432 0.093 Uiso calc R 1 1 . .
H H27C 0.5611 0.0917 0.2866 0.093 Uiso calc R 1 1 . .
C C28 -0.1065(6) 0.3050(4) 0.3126(3) 0.0544(11) Uani d . 1 1 . .
H H28A -0.0458 0.2601 0.2627 0.082 Uiso calc R 1 1 . .
H H28B -0.0798 0.3788 0.3182 0.082 Uiso calc R 1 1 . .
H H28C -0.2404 0.2723 0.2937 0.082 Uiso calc R 1 1 . .
C C29 1.0149(5) 0.4533(3) 0.1060(3) 0.0446(9) Uani d . 1 1 . .
N N5 1.0271(5) 0.4286(3) 0.1677(3) 0.0631(10) Uani d . 1 1 . .
C C30 1.1809(6) 0.6397(3) 0.0926(3) 0.0440(9) Uani d . 1 1 . .
N N6 1.2879(5) 0.7213(3) 0.1470(3) 0.0626(10) Uani d . 1 1 . .
C C31 0.812(5) 0.559(2) 0.036(2) 0.070(5) Uani d P 0.50 1 . 1
N N7 0.681(4) 0.603(2) 0.0546(17) 0.070(5) Uani d P 0.50 1 A 1
N N8 0.805(3) 0.5579(11) 0.0446(12) 0.026(3) Uani d P 0.50 1 . 2
O O1 0.688(3) 0.5921(16) 0.0752(11) 0.055(3) Uani d P 0.50 1 B 2
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 Cu1 N4 . . 135.31(11)
N2 Cu1 N1 . . 82.52(12)
N4 Cu1 N1 . . 121.22(12)
N2 Cu1 N3 . . 114.85(12)
N4 Cu1 N3 . . 82.49(12)
N1 Cu1 N3 . . 126.67(11)
Fe1 Fe1 C31 2_765 . 165(5)
Fe1 Fe1 N8 2_765 . 166(5)
C31 Fe1 N8 . . 4.6(19)
Fe1 Fe1 C30 2_765 2_765 97(4)
C31 Fe1 C30 . 2_765 96.8(11)
N8 Fe1 C30 . 2_765 96.8(7)
Fe1 Fe1 C31 2_765 2_765 12(4)
C31 Fe1 C31 . 2_765 176.8(10)
N8 Fe1 C31 . 2_765 175.8(18)
C30 Fe1 C31 2_765 2_765 86.0(10)
Fe1 Fe1 C29 2_765 . 87(4)
C31 Fe1 C29 . . 99.8(13)
N8 Fe1 C29 . . 95.2(10)
C30 Fe1 C29 2_765 . 93.0(7)
C31 Fe1 C29 2_765 . 81.6(11)
Fe1 Fe1 C29 2_765 2_765 81(4)
C31 Fe1 C29 . 2_765 91.8(14)
N8 Fe1 C29 . 2_765 96.4(10)
C30 Fe1 C29 2_765 2_765 88.4(6)
C31 Fe1 C29 2_765 2_765 86.7(11)
C29 Fe1 C29 . 2_765 168.1(5)
Fe1 Fe1 C30 2_765 . 72(4)
C31 Fe1 C30 . . 94.9(12)
N8 Fe1 C30 . . 94.9(9)
C30 Fe1 C30 2_765 . 168.2(5)
C31 Fe1 C30 2_765 . 82.3(9)
C29 Fe1 C30 . . 86.5(6)
C29 Fe1 C30 2_765 . 89.7(6)
Fe1 Fe1 N8 2_765 2_765 11(4)
C31 Fe1 N8 . 2_765 174.2(19)
N8 Fe1 N8 . 2_765 177.2(10)
C30 Fe1 N8 2_765 2_765 85.9(6)
C31 Fe1 N8 2_765 2_765 3.6(15)
C29 Fe1 N8 . 2_765 85.2(8)
C29 Fe1 N8 2_765 2_765 83.1(7)
C30 Fe1 N8 . 2_765 82.4(5)
C1 N1 C5 . . 118.1(3)
C1 N1 Cu1 . . 130.8(2)
C5 N1 Cu1 . . 111.1(2)
C12 N2 C6 . . 118.1(3)
C12 N2 Cu1 . . 130.3(2)
C6 N2 Cu1 . . 111.5(2)
C15 N3 C19 . . 118.5(3)
C15 N3 Cu1 . . 131.4(3)
C19 N3 Cu1 . . 110.1(2)
C26 N4 C20 . . 117.4(3)
C26 N4 Cu1 . . 130.0(2)
C20 N4 Cu1 . . 112.6(2)
N1 C1 C2 . . 121.0(4)
N1 C1 C13 . . 117.3(3)
C2 C1 C13 . . 121.7(4)
C3 C2 C1 . . 121.1(4)
C3 C2 H2 . . 119.5
C1 C2 H2 . . 119.5
C2 C3 C4 . . 119.4(4)
C2 C3 H3 . . 120.3
C4 C3 H3 . . 120.3
C5 C4 C3 . . 117.0(3)
C5 C4 C9 . . 119.5(4)
C3 C4 C9 . . 123.5(4)
N1 C5 C4 . . 123.2(3)
N1 C5 C6 . . 117.1(3)
C4 C5 C6 . . 119.7(3)
N2 C6 C7 . . 123.2(3)
N2 C6 C5 . . 117.4(3)
C7 C6 C5 . . 119.4(3)
C10 C7 C6 . . 116.9(3)
C10 C7 C8 . . 124.0(3)
C6 C7 C8 . . 119.0(3)
C9 C8 C7 . . 121.6(4)
C9 C8 H8 . . 119.2
C7 C8 H8 . . 119.2
C8 C9 C4 . . 120.8(4)
C8 C9 H9 . . 119.6
C4 C9 H9 . . 119.6
C11 C10 C7 . . 120.1(4)
C11 C10 H10 . . 120.0
C7 C10 H10 . . 120.0
C10 C11 C12 . . 120.4(4)
C10 C11 H11 . . 119.8
C12 C11 H11 . . 119.8
N2 C12 C11 . . 121.3(3)
N2 C12 C14 . . 117.4(3)
C11 C12 C14 . . 121.3(3)
C1 C13 H13A . . 109.5
C1 C13 H13B . . 109.5
H13A C13 H13B . . 109.5
C1 C13 H13C . . 109.5
H13A C13 H13C . . 109.5
H13B C13 H13C . . 109.5
C12 C14 H14A . . 109.5
C12 C14 H14B . . 109.5
H14A C14 H14B . . 109.5
C12 C14 H14C . . 109.5
H14A C14 H14C . . 109.5
H14B C14 H14C . . 109.5
N3 C15 C16 . . 121.8(4)
N3 C15 C27 . . 116.8(3)
C16 C15 C27 . . 121.3(4)
C17 C16 C15 . . 120.5(4)
C17 C16 H16 . . 119.8
C15 C16 H16 . . 119.8
C16 C17 C18 . . 119.5(4)
C16 C17 H17 . . 120.3
C18 C17 H17 . . 120.3
C17 C18 C19 . . 117.0(3)
C17 C18 C23 . . 123.4(4)
C19 C18 C23 . . 119.6(4)
N3 C19 C18 . . 122.7(3)
N3 C19 C20 . . 118.5(3)
C18 C19 C20 . . 118.8(3)
N4 C20 C21 . . 123.7(3)
N4 C20 C19 . . 116.3(3)
C21 C20 C19 . . 120.1(3)
C20 C21 C24 . . 117.1(4)
C20 C21 C22 . . 120.0(4)
C24 C21 C22 . . 122.9(4)
C23 C22 C21 . . 120.9(4)
C23 C22 H22 . . 119.6
C21 C22 H22 . . 119.6
C22 C23 C18 . . 120.6(4)
C22 C23 H23 . . 119.7
C18 C23 H23 . . 119.7
C25 C24 C21 . . 119.4(4)
C25 C24 H24 . . 120.3
C21 C24 H24 . . 120.3
C24 C25 C26 . . 120.5(4)
C24 C25 H25 . . 119.7
C26 C25 H25 . . 119.7
N4 C26 C25 . . 121.9(4)
N4 C26 C28 . . 117.5(3)
C25 C26 C28 . . 120.6(4)
C15 C27 H27A . . 109.5
C15 C27 H27B . . 109.5
H27A C27 H27B . . 109.5
C15 C27 H27C . . 109.5
H27A C27 H27C . . 109.5
H27B C27 H27C . . 109.5
C26 C28 H28A . . 109.5
C26 C28 H28B . . 109.5
H28A C28 H28B . . 109.5
C26 C28 H28C . . 109.5
H28A C28 H28C . . 109.5
H28B C28 H28C . . 109.5
N5 C29 Fe1 . . 174.5(4)
N5 C29 Fe1 . 2_765 173.2(5)
N6 C30 Fe1 . 2_765 173.6(4)
N6 C30 Fe1 . . 174.6(4)
N7 C31 Fe1 . . 175(3)
N7 C31 Fe1 . 2_765 173(3)
O1 N8 Fe1 . . 176.5(19)
O1 N8 Fe1 . 2_765 176.7(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu1 N2 . 2.034(3)
Cu1 N4 . 2.039(3)
Cu1 N1 . 2.053(3)
Cu1 N3 . 2.079(3)
Fe1 Fe1 2_765 0.410(15)
Fe1 C31 . 1.56(4)
Fe1 N8 . 1.625(19)
Fe1 C30 2_765 1.908(15)
Fe1 C31 2_765 1.96(4)
Fe1 C29 . 1.961(16)
Fe1 C29 2_765 1.981(16)
Fe1 C30 . 1.998(15)
Fe1 N8 2_765 2.03(2)
N1 C1 . 1.341(4)
N1 C5 . 1.370(4)
N2 C12 . 1.334(4)
N2 C6 . 1.372(4)
N3 C15 . 1.324(5)
N3 C19 . 1.379(4)
N4 C26 . 1.334(4)
N4 C20 . 1.380(4)
C1 C2 . 1.404(5)
C1 C13 . 1.497(5)
C2 C3 . 1.351(5)
C2 H2 . 0.9300
C3 C4 . 1.409(5)
C3 H3 . 0.9300
C4 C5 . 1.399(5)
C4 C9 . 1.421(5)
C5 C6 . 1.439(5)
C6 C7 . 1.403(5)
C7 C10 . 1.397(5)
C7 C8 . 1.425(5)
C8 C9 . 1.346(5)
C8 H8 . 0.9300
C9 H9 . 0.9300
C10 C11 . 1.354(5)
C10 H10 . 0.9300
C11 C12 . 1.410(5)
C11 H11 . 0.9300
C12 C14 . 1.507(5)
C13 H13A . 0.9600
C13 H13B . 0.9600
C13 H13C . 0.9600
C14 H14A . 0.9600
C14 H14B . 0.9600
C14 H14C . 0.9600
C15 C16 . 1.392(5)
C15 C27 . 1.484(5)
C16 C17 . 1.373(6)
C16 H16 . 0.9300
C17 C18 . 1.403(5)
C17 H17 . 0.9300
C18 C19 . 1.404(5)
C18 C23 . 1.435(5)
C19 C20 . 1.446(5)
C20 C21 . 1.388(5)
C21 C24 . 1.410(5)
C21 C22 . 1.416(5)
C22 C23 . 1.360(6)
C22 H22 . 0.9300
C23 H23 . 0.9300
C24 C25 . 1.358(5)
C24 H24 . 0.9300
C25 C26 . 1.401(5)
C25 H25 . 0.9300
C26 C28 . 1.502(5)
C27 H27A . 0.9600
C27 H27B . 0.9600
C27 H27C . 0.9600
C28 H28A . 0.9600
C28 H28B . 0.9600
C28 H28C . 0.9600
C29 N5 . 1.120(4)
C29 Fe1 2_765 1.981(16)
C30 N6 . 1.140(5)
C30 Fe1 2_765 1.908(15)
C31 N7 . 1.23(5)
C31 Fe1 2_765 1.96(4)
N8 O1 . 1.11(3)
N8 Fe1 2_765 2.03(2)
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
C17 H17 N6 2_766 0.93 2.55 3.393(6) 151.2
