#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:18:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179784 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/80/7008034.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7008034
loop_
_publ_author_name
'Mukherjee, Arindam'
'Dhar, Shanta'
'Nethaji, Munirathinam'
'Chakravarty, Akhil R.'
_publ_section_title
;
 Ternary iron(II) complex with an emissive imidazopyridine arm from
 Schiff base cyclizations and its oxidative DNA cleavage activity.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              349
_journal_page_last               353
_journal_paper_doi               10.1039/b415864d
_journal_year                    2005
_chemical_formula_moiety         'C36 H36 F18 Fe1 N9 O2 P3'
_chemical_formula_sum            'C36 H36 F18 Fe N9 O2 P3'
_chemical_formula_weight         1117.50
_chemical_name_systematic
;
?
;
_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                108.047(8)
_cell_angle_beta                 102.452(9)
_cell_angle_gamma                107.097(8)
_cell_formula_units_Z            2
_cell_length_a                   9.449(5)
_cell_length_b                   15.793(8)
_cell_length_c                   17.694(9)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.21
_cell_measurement_theta_min      1.29
_cell_volume                     2259(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_av_sigmaI/netI    0.1498
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23215
_diffrn_reflns_theta_full        26.21
_diffrn_reflns_theta_max         26.21
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.8547
_exptl_absorpt_correction_T_min  0.6631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 97)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     630
_refine_ls_number_reflns         8909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.1856
_refine_ls_R_factor_gt           0.0929
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1278P)²+2.4628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2076
_refine_ls_wR_factor_ref         0.2557
_reflns_number_gt                4105
_reflns_number_total             8909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b415864d.txt
_cod_data_source_block           '[Fe(L1)(L2)](PF6)3'
_cod_database_code               7008034
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.23532(11) 0.19033(7) 0.31166(6) 0.0365(3) Uani 1 1 d . . .
O1 O 0.2858(6) 0.1063(4) 0.1144(3) 0.0669(15) Uani 1 1 d . . .
N3 N 0.3469(7) 0.1125(4) 0.2529(3) 0.0470(15) Uani 1 1 d . . .
O2 O 0.1931(6) -0.0675(4) 0.2655(3) 0.0492(13) Uani 1 1 d . . .
N1 N 0.1161(6) 0.2689(4) 0.3530(3) 0.0425(14) Uani 1 1 d . . .
N2 N 0.2652(7) 0.2724(4) 0.2472(3) 0.0463(14) Uani 1 1 d . . .
N4 N 0.0432(6) 0.0907(4) 0.2145(3) 0.0418(13) Uani 1 1 d . . .
N5 N 0.4240(6) 0.2797(4) 0.4131(3) 0.0391(13) Uani 1 1 d . . .
N6 N 0.2126(6) 0.1137(4) 0.3824(3) 0.0370(13) Uani 1 1 d . . .
N7 N -0.0802(6) -0.2180(4) 0.2427(4) 0.0433(14) Uani 1 1 d . . .
N8 N -0.1952(6) -0.3211(4) 0.1112(4) 0.0470(14) Uani 1 1 d . . .
N9 N 0.2127(7) -0.2514(4) 0.2221(4) 0.0534(16) Uani 1 1 d . . .
C1 C 0.0496(8) 0.2697(5) 0.4135(5) 0.0533(19) Uani 1 1 d . . .
H1 H 0.0674 0.2345 0.4454 0.064 Uiso 1 1 calc R . .
C2 C -0.0449(9) 0.3216(6) 0.4296(6) 0.067(2) Uani 1 1 d . . .
H2 H -0.0895 0.3206 0.4715 0.080 Uiso 1 1 calc R . .
C3 C -0.0718(10) 0.3744(6) 0.3830(6) 0.069(2) Uani 1 1 d . . .
H3 H -0.1349 0.4091 0.3931 0.082 Uiso 1 1 calc R . .
C4 C -0.0036(9) 0.3752(5) 0.3206(5) 0.063(2) Uani 1 1 d . . .
H4 H -0.0219 0.4094 0.2878 0.076 Uiso 1 1 calc R . .
C5 C 0.0911(8) 0.3245(5) 0.3085(4) 0.0457(17) Uani 1 1 d . . .
C6 C 0.1815(9) 0.3232(5) 0.2511(5) 0.055(2) Uani 1 1 d . . .
H6 H 0.1782 0.3587 0.2180 0.066 Uiso 1 1 calc R . .
C7 C 0.3696(10) 0.2790(6) 0.1942(5) 0.066(2) Uani 1 1 d . . .
H7A H 0.3140 0.2824 0.1431 0.079 Uiso 1 1 calc R . .
H7B H 0.4623 0.3385 0.2251 0.079 Uiso 1 1 calc R . .
C8 C 0.4207(10) 0.1964(6) 0.1704(5) 0.062(2) Uani 1 1 d . . .
H8 H 0.4962 0.2094 0.1411 0.075 Uiso 1 1 calc R . .
C9 C 0.4919(9) 0.1725(6) 0.2427(5) 0.060(2) Uani 1 1 d . . .
H9A H 0.5556 0.1360 0.2280 0.072 Uiso 1 1 calc R . .
H9B H 0.5553 0.2304 0.2936 0.072 Uiso 1 1 calc R . .
C10 C 0.2402(9) 0.0500(5) 0.1614(4) 0.0522(19) Uani 1 1 d . . .
H10 H 0.2572 -0.0102 0.1411 0.063 Uiso 1 1 calc R . .
C11 C 0.0716(8) 0.0281(5) 0.1525(4) 0.0476(18) Uani 1 1 d . . .
C12 C -0.0517(10) -0.0488(5) 0.0831(4) 0.060(2) Uani 1 1 d . . .
H12 H -0.0306 -0.0913 0.0416 0.072 Uiso 1 1 calc R . .
C13 C -0.2036(11) -0.0604(6) 0.0775(5) 0.073(3) Uani 1 1 d . . .
H13 H -0.2865 -0.1105 0.0314 0.087 Uiso 1 1 calc R . .
C14 C -0.2345(9) 0.0029(6) 0.1406(5) 0.063(2) Uani 1 1 d . . .
H14 H -0.3372 -0.0051 0.1379 0.076 Uiso 1 1 calc R . .
C15 C -0.1089(9) 0.0771(5) 0.2069(5) 0.0520(19) Uani 1 1 d . . .
H15 H -0.1288 0.1202 0.2485 0.062 Uiso 1 1 calc R . .
C16 C 0.5256(8) 0.3690(5) 0.4297(4) 0.0484(18) Uani 1 1 d . . .
H16 H 0.5115 0.3938 0.3886 0.058 Uiso 1 1 calc R . .
C17 C 0.6506(9) 0.4259(5) 0.5053(5) 0.060(2) Uani 1 1 d . . .
H17 H 0.7180 0.4873 0.5147 0.073 Uiso 1 1 calc R . .
C18 C 0.6718(10) 0.3886(6) 0.5658(5) 0.075(3) Uani 1 1 d . . .
H18 H 0.7549 0.4250 0.6166 0.090 Uiso 1 1 calc R . .
C19 C 0.5723(10) 0.2994(6) 0.5518(5) 0.070(2) Uani 1 1 d . . .
H19 H 0.5873 0.2737 0.5922 0.084 Uiso 1 1 calc R . .
C20 C 0.4455(8) 0.2460(5) 0.4748(4) 0.0435(17) Uani 1 1 d . . .
C21 C 0.3267(8) 0.1524(5) 0.4543(4) 0.0466(17) Uani 1 1 d . . .
H21 H 0.3317 0.1212 0.4910 0.056 Uiso 1 1 calc R . .
C22 C 0.0920(7) 0.0176(4) 0.3629(4) 0.0406(16) Uani 1 1 d . . .
H22A H 0.0011 0.0029 0.3158 0.049 Uiso 1 1 calc R . .
H22B H 0.0584 0.0200 0.4113 0.049 Uiso 1 1 calc R . .
C23 C 0.1541(8) -0.0629(5) 0.3408(4) 0.0443(17) Uani 1 1 d . . .
H23 H 0.2508 -0.0445 0.3868 0.053 Uiso 1 1 calc R . .
C24 C 0.0357(8) -0.1619(5) 0.3290(4) 0.0444(17) Uani 1 1 d . . .
H24A H 0.0938 -0.1999 0.3424 0.053 Uiso 1 1 calc R . .
H24B H -0.0202 -0.1511 0.3688 0.053 Uiso 1 1 calc R . .
C25 C -0.2172(9) -0.2076(5) 0.2134(5) 0.0525(19) Uani 1 1 d . . .
H25 H -0.2532 -0.1644 0.2443 0.063 Uiso 1 1 calc R . .
C26 C -0.2927(8) -0.2714(5) 0.1310(5) 0.0503(18) Uani 1 1 d . . .
C27 C -0.4385(9) -0.2966(6) 0.0667(5) 0.063(2) Uani 1 1 d . . .
H27 H -0.5075 -0.2670 0.0784 0.075 Uiso 1 1 calc R . .
C28 C -0.4737(10) -0.3651(7) -0.0121(6) 0.073(3) Uani 1 1 d . . .
H28 H -0.5660 -0.3806 -0.0546 0.088 Uiso 1 1 calc R . .
C29 C -0.3724(10) -0.4124(6) -0.0295(5) 0.073(2) Uani 1 1 d . . .
H29 H -0.4009 -0.4597 -0.0832 0.087 Uiso 1 1 calc R . .
C30 C -0.2353(10) -0.3916(6) 0.0290(5) 0.066(2) Uani 1 1 d . . .
H30 H -0.1688 -0.4227 0.0158 0.079 Uiso 1 1 calc R . .
C31 C -0.0649(8) -0.2877(5) 0.1798(4) 0.0409(16) Uani 1 1 d . . .
C32 C 0.0650(9) -0.3222(5) 0.1863(4) 0.0483(18) Uani 1 1 d . . .
C33 C 0.0369(10) -0.4191(6) 0.1587(5) 0.064(2) Uani 1 1 d . . .
H33 H -0.0656 -0.4652 0.1356 0.077 Uiso 1 1 calc R . .
C34 C 0.1631(12) -0.4466(6) 0.1661(5) 0.072(2) Uani 1 1 d . . .
H34 H 0.1473 -0.5117 0.1475 0.086 Uiso 1 1 calc R . .
C35 C 0.3136(12) -0.3759(7) 0.2016(5) 0.076(3) Uani 1 1 d . . .
H35 H 0.4007 -0.3926 0.2063 0.091 Uiso 1 1 calc R . .
C36 C 0.3327(9) -0.2799(6) 0.2299(5) 0.064(2) Uani 1 1 d . . .
H36 H 0.4344 -0.2328 0.2558 0.077 Uiso 1 1 calc R . .
H38 H 0.358(7) 0.066(4) 0.274(4) 0.039(18) Uiso 1 1 d . . .
H37 H 0.220(7) -0.116(4) 0.253(4) 0.031(18) Uiso 1 1 d . . .
P1 P -0.2840(3) -0.43024(16) 0.31286(15) 0.0637(7) Uani 1 1 d . . .
P2 P -0.1667(3) 0.2479(2) 0.02787(18) 0.0807(8) Uani 1 1 d . . .
P3 P 0.3375(2) 0.98207(17) 0.61013(13) 0.0560(6) Uani 1 1 d . . .
F11 F -0.3086(8) -0.4269(5) 0.2226(4) 0.121(2) Uani 1 1 d . . .
F12 F -0.2784(7) -0.5334(4) 0.2771(5) 0.137(3) Uani 1 1 d . . .
F13 F -0.2614(9) -0.4367(7) 0.4006(4) 0.179(4) Uani 1 1 d . . .
F14 F -0.2904(9) -0.3275(4) 0.3467(5) 0.140(3) Uani 1 1 d . . .
F15 F -0.0990(6) -0.3811(5) 0.3351(5) 0.130(2) Uani 1 1 d . . .
F16 F -0.4714(6) -0.4809(4) 0.2872(4) 0.0938(17) Uani 1 1 d . . .
F21 F 0.0114(10) 0.3073(7) 0.0685(6) 0.198(5) Uani 1 1 d . . .
F22 F -0.178(2) 0.2993(13) 0.1090(9) 0.323(9) Uani 1 1 d . . .
F23 F -0.3376(10) 0.1966(10) -0.0055(13) 0.322(10) Uani 1 1 d . . .
F24 F -0.129(2) 0.2079(8) -0.0541(6) 0.259(7) Uani 1 1 d . . .
F25 F -0.1845(8) 0.3307(5) -0.0027(4) 0.130(2) Uani 1 1 d . . .
F26 F -0.1411(10) 0.1665(6) 0.0515(6) 0.176(4) Uani 1 1 d . . .
F31 F 0.4245(9) 0.9142(6) 0.6128(5) 0.142(3) Uani 1 1 d . . .
F32 F 0.4429(12) 1.0418(6) 0.7073(5) 0.187(4) Uani 1 1 d . . .
F33 F 0.2604(9) 1.0591(5) 0.6158(6) 0.160(3) Uani 1 1 d . . .
F34 F 0.2430(13) 0.9288(7) 0.5190(4) 0.226(5) Uani 1 1 d . . .
F35 F 0.4699(8) 1.0522(6) 0.5914(5) 0.139(3) Uani 1 1 d . . .
F36 F 0.2085(7) 0.9210(6) 0.6346(5) 0.143(3) Uani 1 1 d . . .
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'
F F 0.0171 0.0103 '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'
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'
P P 0.1023 0.0942 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N1 81.2(3) . . ?
N2 Fe1 N5 95.9(2) . . ?
N1 Fe1 N5 89.7(2) . . ?
N2 Fe1 N6 176.9(2) . . ?
N1 Fe1 N6 97.8(2) . . ?
N5 Fe1 N6 81.2(2) . . ?
N2 Fe1 N4 89.7(2) . . ?
N1 Fe1 N4 92.0(2) . . ?
N5 Fe1 N4 174.4(2) . . ?
N6 Fe1 N4 93.2(2) . . ?
N2 Fe1 N3 91.5(3) . . ?
N1 Fe1 N3 171.4(2) . . ?
N5 Fe1 N3 95.5(2) . . ?
N6 Fe1 N3 89.8(2) . . ?
N4 Fe1 N3 83.5(2) . . ?
C10 O1 C8 109.7(5) . . ?
C9 N3 C10 102.3(5) . . ?
C9 N3 Fe1 114.2(5) . . ?
C10 N3 Fe1 108.5(4) . . ?
C1 N1 C5 117.4(6) . . ?
C1 N1 Fe1 128.8(5) . . ?
C5 N1 Fe1 113.7(5) . . ?
C6 N2 C7 118.4(6) . . ?
C6 N2 Fe1 114.0(5) . . ?
C7 N2 Fe1 127.6(5) . . ?
C15 N4 C11 118.1(6) . . ?
C15 N4 Fe1 126.8(5) . . ?
C11 N4 Fe1 115.0(5) . . ?
C16 N5 C20 117.2(6) . . ?
C16 N5 Fe1 129.1(5) . . ?
C20 N5 Fe1 113.6(4) . . ?
C21 N6 C22 116.2(6) . . ?
C21 N6 Fe1 113.8(5) . . ?
C22 N6 Fe1 129.8(4) . . ?
C25 N7 C31 109.8(6) . . ?
C25 N7 C24 125.4(6) . . ?
C31 N7 C24 124.8(6) . . ?
C31 N8 C26 109.6(6) . . ?
C31 N8 C30 129.2(6) . . ?
C26 N8 C30 121.2(6) . . ?
C36 N9 C32 116.9(7) . . ?
N1 C1 C2 122.1(7) . . ?
C3 C2 C1 119.5(8) . . ?
C2 C3 C4 119.4(8) . . ?
C5 C4 C3 118.7(8) . . ?
C4 C5 N1 122.8(7) . . ?
C4 C5 C6 126.3(7) . . ?
N1 C5 C6 111.0(6) . . ?
N2 C6 C5 118.9(6) . . ?
C8 C7 N2 114.2(6) . . ?
O1 C8 C7 110.7(7) . . ?
O1 C8 C9 103.1(6) . . ?
C7 C8 C9 115.7(7) . . ?
N3 C9 C8 101.3(6) . . ?
O1 C10 C11 109.7(6) . . ?
O1 C10 N3 105.4(5) . . ?
C11 C10 N3 111.3(6) . . ?
N4 C11 C12 121.4(7) . . ?
N4 C11 C10 115.7(6) . . ?
C12 C11 C10 122.8(7) . . ?
C13 C12 C11 118.9(8) . . ?
C12 C13 C14 120.3(8) . . ?
C15 C14 C13 118.2(8) . . ?
N4 C15 C14 123.1(7) . . ?
N5 C16 C17 123.2(7) . . ?
C18 C17 C16 118.2(7) . . ?
C19 C18 C17 120.4(8) . . ?
C18 C19 C20 118.9(8) . . ?
N5 C20 C19 122.0(6) . . ?
N5 C20 C21 113.9(6) . . ?
C19 C20 C21 124.1(7) . . ?
N6 C21 C20 117.3(6) . . ?
N6 C22 C23 112.2(5) . . ?
O2 C23 C22 107.0(5) . . ?
O2 C23 C24 111.7(5) . . ?
C22 C23 C24 113.0(6) . . ?
N7 C24 C23 113.5(5) . . ?
N7 C25 C26 108.5(7) . . ?
C25 C26 N8 105.8(6) . . ?
C25 C26 C27 135.6(8) . . ?
N8 C26 C27 118.5(7) . . ?
C28 C27 C26 118.7(8) . . ?
C27 C28 C29 121.0(8) . . ?
C30 C29 C28 122.3(8) . . ?
C29 C30 N8 118.3(8) . . ?
N8 C31 N7 106.4(6) . . ?
N8 C31 C32 126.8(6) . . ?
N7 C31 C32 126.8(6) . . ?
N9 C32 C33 123.1(7) . . ?
N9 C32 C31 115.2(6) . . ?
C33 C32 C31 121.7(7) . . ?
C32 C33 C34 118.9(8) . . ?
C35 C34 C33 118.8(8) . . ?
C34 C35 C36 119.0(8) . . ?
N9 C36 C35 123.3(8) . . ?
F13 P1 F14 92.9(5) . . ?
F13 P1 F12 88.3(5) . . ?
F14 P1 F12 178.8(5) . . ?
F13 P1 F11 178.4(5) . . ?
F14 P1 F11 88.6(4) . . ?
F12 P1 F11 90.2(4) . . ?
F13 P1 F15 91.3(4) . . ?
F14 P1 F15 89.8(4) . . ?
F12 P1 F15 90.2(4) . . ?
F11 P1 F15 89.3(4) . . ?
F13 P1 F16 90.4(4) . . ?
F14 P1 F16 90.8(4) . . ?
F12 P1 F16 89.1(3) . . ?
F11 P1 F16 89.0(3) . . ?
F15 P1 F16 178.1(4) . . ?
F22 P2 F23 89.3(10) . . ?
F22 P2 F26 94.3(7) . . ?
F23 P2 F26 92.7(5) . . ?
F22 P2 F21 86.5(9) . . ?
F23 P2 F21 175.7(10) . . ?
F26 P2 F21 88.8(5) . . ?
F22 P2 F24 170.6(10) . . ?
F23 P2 F24 99.1(10) . . ?
F26 P2 F24 89.6(5) . . ?
F21 P2 F24 85.0(7) . . ?
F22 P2 F25 90.5(7) . . ?
F23 P2 F25 89.8(5) . . ?
F26 P2 F25 174.6(5) . . ?
F21 P2 F25 89.0(4) . . ?
F24 P2 F25 85.4(5) . . ?
F34 P3 F31 95.4(6) . . ?
F34 P3 F36 91.6(6) . . ?
F31 P3 F36 90.1(4) . . ?
F34 P3 F35 91.8(5) . . ?
F31 P3 F35 93.0(4) . . ?
F36 P3 F35 175.1(5) . . ?
F34 P3 F33 89.9(6) . . ?
F31 P3 F33 174.5(5) . . ?
F36 P3 F33 91.2(4) . . ?
F35 P3 F33 85.3(4) . . ?
F34 P3 F32 178.1(6) . . ?
F31 P3 F32 84.9(5) . . ?
F36 P3 F32 90.3(5) . . ?
F35 P3 F32 86.3(5) . . ?
F33 P3 F32 89.8(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.975(6) . ?
Fe1 N1 1.990(6) . ?
Fe1 N5 1.991(5) . ?
Fe1 N6 1.995(5) . ?
Fe1 N4 2.007(5) . ?
Fe1 N3 2.036(6) . ?
O1 C10 1.434(8) . ?
O1 C8 1.465(9) . ?
N3 C9 1.502(9) . ?
N3 C10 1.527(8) . ?
O2 C23 1.444(8) . ?
N1 C1 1.352(9) . ?
N1 C5 1.385(8) . ?
N2 C6 1.280(9) . ?
N2 C7 1.503(10) . ?
N4 C15 1.359(9) . ?
N4 C11 1.365(9) . ?
N5 C16 1.350(8) . ?
N5 C20 1.358(8) . ?
N6 C21 1.301(8) . ?
N6 C22 1.486(8) . ?
N7 C25 1.363(8) . ?
N7 C31 1.370(8) . ?
N7 C24 1.478(8) . ?
N8 C31 1.359(8) . ?
N8 C26 1.408(9) . ?
N8 C30 1.416(9) . ?
N9 C36 1.334(9) . ?
N9 C32 1.364(9) . ?
C1 C2 1.395(10) . ?
C2 C3 1.378(11) . ?
C3 C4 1.395(12) . ?
C4 C5 1.373(10) . ?
C5 C6 1.460(11) . ?
C7 C8 1.492(11) . ?
C8 C9 1.520(11) . ?
C10 C11 1.489(10) . ?
C11 C12 1.402(9) . ?
C12 C13 1.370(12) . ?
C13 C14 1.398(12) . ?
C14 C15 1.374(10) . ?
C16 C17 1.394(9) . ?
C17 C18 1.378(11) . ?
C18 C19 1.354(11) . ?
C19 C20 1.412(10) . ?
C20 C21 1.446(10) . ?
C22 C23 1.530(9) . ?
C23 C24 1.553(9) . ?
C25 C26 1.368(10) . ?
C26 C27 1.439(10) . ?
C27 C28 1.371(12) . ?
C28 C29 1.405(12) . ?
C29 C30 1.348(11) . ?
C31 C32 1.479(9) . ?
C32 C33 1.375(10) . ?
C33 C34 1.380(11) . ?
C34 C35 1.382(12) . ?
C35 C36 1.382(11) . ?
P1 F13 1.560(6) . ?
P1 F14 1.571(7) . ?
P1 F12 1.576(6) . ?
P1 F11 1.583(6) . ?
P1 F15 1.591(6) . ?
P1 F16 1.605(5) . ?
P2 F22 1.460(10) . ?
P2 F23 1.462(9) . ?
P2 F26 1.535(7) . ?
P2 F21 1.537(8) . ?
P2 F24 1.554(10) . ?
P2 F25 1.601(7) . ?
P3 F34 1.484(6) . ?
P3 F31 1.536(6) . ?
P3 F36 1.549(6) . ?
P3 F35 1.579(6) . ?
P3 F33 1.581(7) . ?
P3 F32 1.594(7) . ?
