#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:42:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179760 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/56/7005635.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_7005635
loop_
_publ_author_name
'Rajadurai, Chandrasekar'
'Qu, Zhirong'
'Fuhr, Olaf'
'Gopalan, Balaji'
'Kruk, Robert'
'Ghafari, Mohammed'
'Ruben, Mario'
_publ_section_title
;
 Lattice-solvent controlled spin transitions in iron(II) complexes.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3531
_journal_page_last               3537
_journal_paper_doi               10.1039/b703700g
_journal_year                    2007
_chemical_formula_sum            'C40 H30 Cl2 Fe N14 O8'
_chemical_formula_weight         961.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.77(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.808(2)
_cell_length_b                   13.925(3)
_cell_length_c                   28.685(6)
_cell_measurement_temperature    150(2)
_cell_volume                     4277.5(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'image plate ( 34 cm diameter )'
_diffrn_detector_type            STOE'_diffrn_measurement_device_type
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      '300 frames, detector distance = 130 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm, multiple pinhole'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            28842
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  0.9199
_exptl_absorpt_correction_T_min  0.7702
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.00140(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         8036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0496P)²+1.1282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                6477
_reflns_number_total             8036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703700g.txt
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7005635
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
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 0.37864(3) 0.73280(2) 0.624713(10) 0.03139(9) Uani 1 1 d . . .
N1 N 0.34490(16) 0.66146(12) 0.68103(6) 0.0362(4) Uani 1 1 d . . .
N2 N 0.38770(16) 0.56755(12) 0.68206(6) 0.0344(4) Uani 1 1 d . . .
N3 N 0.45877(15) 0.61258(12) 0.61506(6) 0.0342(4) Uani 1 1 d . . .
N4 N 0.51411(17) 0.68322(13) 0.55039(6) 0.0385(4) Uani 1 1 d . . .
N5 N 0.45060(17) 0.76079(13) 0.56579(7) 0.0397(4) Uani 1 1 d . . .
N6 N 0.8259(2) -0.00317(17) 0.56505(9) 0.0644(6) Uani 1 1 d . . .
N7 N 0.51290(16) 0.81002(13) 0.66103(7) 0.0384(4) Uani 1 1 d . . .
N8 N 0.47101(16) 0.89849(13) 0.67488(6) 0.0375(4) Uani 1 1 d . . .
N9 N 0.28779(15) 0.84662(12) 0.63728(6) 0.0329(4) Uani 1 1 d . . .
N10 N 0.12283(16) 0.77169(12) 0.59664(6) 0.0368(4) Uani 1 1 d . . .
N11 N 0.21098(17) 0.70341(12) 0.59003(6) 0.0368(4) Uani 1 1 d . . .
N12 N -0.2059(2) 1.38775(17) 0.70885(9) 0.0673(7) Uani 1 1 d . . .
C1 C 0.2892(2) 0.67077(16) 0.71927(8) 0.0416(5) Uani 1 1 d . . .
H1A H 0.2512 0.7281 0.7283 0.050 Uiso 1 1 calc R . .
C2 C 0.2942(2) 0.58404(17) 0.74474(8) 0.0445(5) Uani 1 1 d . . .
H2A H 0.2613 0.5725 0.7733 0.053 Uiso 1 1 calc R . .
C3 C 0.3557(2) 0.51978(16) 0.72004(8) 0.0397(5) Uani 1 1 d . . .
H3A H 0.3728 0.4544 0.7279 0.048 Uiso 1 1 calc R . .
C4 C 0.45431(18) 0.54009(15) 0.64540(7) 0.0340(4) Uani 1 1 d . . .
C5 C 0.50921(19) 0.45250(15) 0.64048(8) 0.0370(5) Uani 1 1 d . . .
H5A H 0.5071 0.4035 0.6634 0.044 Uiso 1 1 calc R . .
C6 C 0.56870(19) 0.43771(15) 0.60043(8) 0.0377(5) Uani 1 1 d . . .
C7 C 0.57147(19) 0.51262(16) 0.56786(8) 0.0387(5) Uani 1 1 d . . .
H7A H 0.6098 0.5042 0.5402 0.046 Uiso 1 1 calc R . .
C8 C 0.51695(19) 0.59872(15) 0.57716(7) 0.0357(5) Uani 1 1 d . . .
C9 C 0.5732(2) 0.70858(18) 0.51300(8) 0.0472(6) Uani 1 1 d . . .
H9A H 0.6228 0.6682 0.4963 0.057 Uiso 1 1 calc R . .
C10 C 0.5467(2) 0.80341(19) 0.50430(9) 0.0515(6) Uani 1 1 d . . .
H10A H 0.5745 0.8418 0.4804 0.062 Uiso 1 1 calc R . .
C11 C 0.4706(2) 0.83305(17) 0.53755(8) 0.0457(5) Uani 1 1 d . . .
H11A H 0.4380 0.8960 0.5396 0.055 Uiso 1 1 calc R . .
C12 C 0.6268(2) 0.34309(16) 0.59319(8) 0.0404(5) Uani 1 1 d . . .
C13 C 0.5773(2) 0.25939(16) 0.60993(8) 0.0443(5) Uani 1 1 d . . .
H13A H 0.5070 0.2635 0.6264 0.053 Uiso 1 1 calc R . .
C14 C 0.6286(2) 0.17072(18) 0.60299(9) 0.0471(6) Uani 1 1 d . . .
H14A H 0.5937 0.1143 0.6145 0.057 Uiso 1 1 calc R . .
C15 C 0.7321(2) 0.16440(17) 0.57889(9) 0.0460(6) Uani 1 1 d . . .
C16 C 0.7842(2) 0.24718(18) 0.56251(10) 0.0516(6) Uani 1 1 d . . .
H16A H 0.8555 0.2428 0.5466 0.062 Uiso 1 1 calc R . .
C17 C 0.7318(2) 0.33578(18) 0.56951(9) 0.0479(6) Uani 1 1 d . . .
H17A H 0.7672 0.3922 0.5582 0.057 Uiso 1 1 calc R . .
C18 C 0.7845(2) 0.0708(2) 0.57127(9) 0.0523(6) Uani 1 1 d . . .
C19 C 0.6349(2) 0.81033(19) 0.67514(9) 0.0475(6) Uani 1 1 d . . .
H19A H 0.6897 0.7588 0.6706 0.057 Uiso 1 1 calc R . .
C20 C 0.6718(2) 0.8971(2) 0.69762(10) 0.0564(7) Uani 1 1 d . . .
H20A H 0.7541 0.9146 0.7108 0.068 Uiso 1 1 calc R . .
C21 C 0.5662(2) 0.95155(18) 0.69680(9) 0.0478(6) Uani 1 1 d . . .
H21A H 0.5608 1.0144 0.7092 0.057 Uiso 1 1 calc R . .
C22 C 0.34359(19) 0.91809(15) 0.66322(7) 0.0344(4) Uani 1 1 d . . .
C23 C 0.2810(2) 0.99805(15) 0.67623(7) 0.0368(5) Uani 1 1 d . . .
H23A H 0.3235 1.0476 0.6947 0.044 Uiso 1 1 calc R . .
C24 C 0.1532(2) 1.00338(15) 0.66120(7) 0.0355(5) Uani 1 1 d . . .
C25 C 0.09338(19) 0.92910(15) 0.63413(8) 0.0361(5) Uani 1 1 d . . .
H25A H 0.0063 0.9314 0.6235 0.043 Uiso 1 1 calc R . .
C26 C 0.16503(19) 0.85248(14) 0.62344(7) 0.0338(4) Uani 1 1 d . . .
C27 C 0.0103(2) 0.74941(17) 0.57201(9) 0.0472(6) Uani 1 1 d . . .
H27A H -0.0647 0.7854 0.5710 0.057 Uiso 1 1 calc R . .
C28 C 0.0256(2) 0.66569(18) 0.54906(9) 0.0517(6) Uani 1 1 d . . .
H28A H -0.0364 0.6318 0.5289 0.062 Uiso 1 1 calc R . .
C29 C 0.1504(2) 0.63938(16) 0.56105(8) 0.0439(5) Uani 1 1 d . . .
H29A H 0.1871 0.5833 0.5500 0.053 Uiso 1 1 calc R . .
C30 C 0.0782(2) 1.08711(15) 0.67327(8) 0.0383(5) Uani 1 1 d . . .
C31 C 0.1240(2) 1.18053(16) 0.67095(8) 0.0434(5) Uani 1 1 d . . .
H31A H 0.2056 1.1909 0.6631 0.052 Uiso 1 1 calc R . .
C32 C 0.0504(2) 1.25822(16) 0.68005(9) 0.0475(6) Uani 1 1 d . . .
H32A H 0.0806 1.3219 0.6778 0.057 Uiso 1 1 calc R . .
C33 C -0.0679(2) 1.24215(17) 0.69245(8) 0.0445(5) Uani 1 1 d . . .
C34 C -0.1135(2) 1.14962(17) 0.69600(8) 0.0459(5) Uani 1 1 d . . .
H34A H -0.1938 1.1393 0.7051 0.055 Uiso 1 1 calc R . .
C35 C -0.0405(2) 1.07265(17) 0.68619(8) 0.0423(5) Uani 1 1 d . . .
H35A H -0.0714 1.0091 0.6883 0.051 Uiso 1 1 calc R . .
C36 C -0.1448(3) 1.32374(18) 0.70180(9) 0.0525(6) Uani 1 1 d . . .
Cl1 Cl 0.19825(5) 0.37313(4) 0.57545(2) 0.04565(15) Uani 1 1 d . . .
O1 O 0.06920(16) 0.34844(15) 0.56504(7) 0.0666(5) Uani 1 1 d . . .
O2 O 0.21571(17) 0.43029(14) 0.61731(7) 0.0620(5) Uani 1 1 d . . .
O3 O 0.2353(2) 0.42725(13) 0.53656(7) 0.0702(6) Uani 1 1 d . . .
O4 O 0.27236(17) 0.28716(13) 0.58163(7) 0.0612(5) Uani 1 1 d . . .
Cl2 Cl 0.0000 0.79500(6) 0.7500 0.0618(3) Uani 1 2 d S . .
O5 O -0.0296(11) 0.7083(4) 0.7369(3) 0.156(6) Uani 0.50 1 d P . .
O6 O -0.0874(13) 0.8469(9) 0.7667(5) 0.142(5) Uani 0.50 1 d P . .
O7 O 0.0695(4) 0.7830(5) 0.8035(2) 0.103(2) Uani 0.50 1 d P . .
O8 O 0.0937(7) 0.8494(4) 0.7322(3) 0.055(2) Uani 0.50 1 d P . .
Cl3 Cl 0.5000 0.77706(5) 0.2500 0.04240(18) Uani 1 2 d S . .
O9 O 0.5653(8) 0.7427(9) 0.2923(3) 0.159(5) Uani 0.50 1 d P . .
O10 O 0.4647(8) 0.7015(5) 0.2236(3) 0.163(6) Uani 0.50 1 d P . .
O11 O 0.5892(12) 0.8330(9) 0.2294(4) 0.081(3) Uani 0.50 1 d P . .
O12 O 0.4015(10) 0.8318(9) 0.2606(5) 0.098(4) Uani 0.50 1 d P . .
N13 N 0.3234(3) 1.03028(18) 0.56619(10) 0.0743(8) Uani 1 1 d . . .
C37 C 0.2282(3) 1.06375(19) 0.55390(10) 0.0568(7) Uani 1 1 d . . .
C38 C 0.1089(3) 1.1069(2) 0.53827(11) 0.0657(8) Uani 1 1 d . . .
H38A H 0.0944 1.1599 0.5594 0.099 Uiso 1 1 calc R . .
H38B H 0.0429 1.0587 0.5386 0.099 Uiso 1 1 calc R . .
H38C H 0.1080 1.1316 0.5062 0.099 Uiso 1 1 calc R . .
N14 N -0.2174(2) 0.6240(2) 0.63049(11) 0.0822(8) Uani 1 1 d . . .
C39 C -0.1235(3) 0.5919(2) 0.64408(11) 0.0575(7) Uani 1 1 d . . .
C40 C -0.0038(3) 0.5516(2) 0.66186(12) 0.0664(8) Uani 1 1 d . . .
H40A H 0.0599 0.6021 0.6641 0.100 Uiso 1 1 calc R . .
H40B H 0.0175 0.5012 0.6405 0.100 Uiso 1 1 calc R . .
H40C H -0.0072 0.5241 0.6931 0.100 Uiso 1 1 calc R . .
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0990
0 1 0 0.0470
-1 0 0 0.2560
1 0 1 0.1930
0 0 -1 0.1370
0 0 1 0.1340
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
N3 Fe1 N9 174.75(7) . . ?
N3 Fe1 N1 79.40(7) . . ?
N9 Fe1 N1 96.08(7) . . ?
N3 Fe1 N7 103.64(7) . . ?
N9 Fe1 N7 79.09(7) . . ?
N1 Fe1 N7 92.64(8) . . ?
N3 Fe1 N11 98.43(7) . . ?
N9 Fe1 N11 79.03(7) . . ?
N1 Fe1 N11 92.82(8) . . ?
N7 Fe1 N11 157.89(7) . . ?
N3 Fe1 N5 79.22(7) . . ?
N9 Fe1 N5 105.40(7) . . ?
N1 Fe1 N5 158.46(7) . . ?
N7 Fe1 N5 89.87(8) . . ?
N11 Fe1 N5 92.84(8) . . ?
C1 N1 N2 105.18(17) . . ?
C1 N1 Fe1 141.52(16) . . ?
N2 N1 Fe1 113.24(12) . . ?
C3 N2 N1 110.99(16) . . ?
C3 N2 C4 132.64(18) . . ?
N1 N2 C4 116.36(16) . . ?
C4 N3 C8 118.73(18) . . ?
C4 N3 Fe1 120.46(13) . . ?
C8 N3 Fe1 120.78(14) . . ?
C9 N4 N5 110.68(18) . . ?
C9 N4 C8 131.93(19) . . ?
N5 N4 C8 117.07(16) . . ?
C11 N5 N4 105.56(18) . . ?
C11 N5 Fe1 141.29(16) . . ?
N4 N5 Fe1 112.67(13) . . ?
C19 N7 N8 105.01(19) . . ?
C19 N7 Fe1 142.04(17) . . ?
N8 N7 Fe1 112.78(13) . . ?
C21 N8 N7 111.17(18) . . ?
C21 N8 C22 131.86(19) . . ?
N7 N8 C22 116.94(17) . . ?
C26 N9 C22 118.39(18) . . ?
C26 N9 Fe1 120.43(14) . . ?
C22 N9 Fe1 120.96(14) . . ?
C27 N10 N11 110.99(18) . . ?
C27 N10 C26 132.10(19) . . ?
N11 N10 C26 116.69(17) . . ?
C29 N11 N10 104.92(18) . . ?
C29 N11 Fe1 142.14(16) . . ?
N10 N11 Fe1 112.93(13) . . ?
N1 C1 C2 110.8(2) . . ?
C3 C2 C1 106.21(19) . . ?
N2 C3 C2 106.8(2) . . ?
N3 C4 C5 123.35(18) . . ?
N3 C4 N2 110.40(17) . . ?
C5 C4 N2 126.25(19) . . ?
C4 C5 C6 117.8(2) . . ?
C7 C6 C5 119.2(2) . . ?
C7 C6 C12 121.24(19) . . ?
C5 C6 C12 119.5(2) . . ?
C8 C7 C6 118.03(19) . . ?
N3 C8 C7 122.79(19) . . ?
N3 C8 N4 110.17(18) . . ?
C7 C8 N4 127.03(18) . . ?
N4 C9 C10 106.5(2) . . ?
C9 C10 C11 106.7(2) . . ?
N5 C11 C10 110.5(2) . . ?
C13 C12 C17 118.6(2) . . ?
C13 C12 C6 120.24(19) . . ?
C17 C12 C6 121.1(2) . . ?
C14 C13 C12 121.2(2) . . ?
C13 C14 C15 119.5(2) . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 C18 120.6(2) . . ?
C14 C15 C18 119.2(2) . . ?
C17 C16 C15 119.8(2) . . ?
C16 C17 C12 120.6(2) . . ?
N6 C18 C15 179.7(3) . . ?
N7 C19 C20 110.7(2) . . ?
C21 C20 C19 106.5(2) . . ?
N8 C21 C20 106.6(2) . . ?
N9 C22 C23 123.40(19) . . ?
N9 C22 N8 110.07(17) . . ?
C23 C22 N8 126.5(2) . . ?
C22 C23 C24 117.5(2) . . ?
C23 C24 C25 119.82(19) . . ?
C23 C24 C30 121.2(2) . . ?
C25 C24 C30 118.95(19) . . ?
C26 C25 C24 117.7(2) . . ?
N9 C26 C25 123.2(2) . . ?
N9 C26 N10 110.50(18) . . ?
C25 C26 N10 126.31(19) . . ?
N10 C27 C28 106.8(2) . . ?
C27 C28 C29 106.4(2) . . ?
N11 C29 C28 110.9(2) . . ?
C31 C30 C35 119.4(2) . . ?
C31 C30 C24 120.76(19) . . ?
C35 C30 C24 119.8(2) . . ?
C32 C31 C30 120.1(2) . . ?
C31 C32 C33 119.5(2) . . ?
C34 C33 C32 121.0(2) . . ?
C34 C33 C36 119.6(2) . . ?
C32 C33 C36 119.3(2) . . ?
C35 C34 C33 119.1(2) . . ?
C34 C35 C30 120.8(2) . . ?
N12 C36 C33 179.5(3) . . ?
O1 Cl1 O2 108.88(12) . . ?
O1 Cl1 O4 109.71(12) . . ?
O2 Cl1 O4 110.57(13) . . ?
O1 Cl1 O3 109.18(14) . . ?
O2 Cl1 O3 109.77(12) . . ?
O4 Cl1 O3 108.72(11) . . ?
O5 Cl2 O6 117.0(8) . . ?
O5 Cl2 O8 123.8(5) . . ?
O6 Cl2 O8 114.7(4) . . ?
O5 Cl2 O7 104.1(6) . . ?
O6 Cl2 O7 88.6(7) . . ?
O8 Cl2 O7 97.7(4) . . ?
O10 Cl3 O9 107.2(7) . . ?
O12 Cl3 O9 108.1(8) . . ?
O10 Cl3 O11 110.9(7) . . ?
O12 Cl3 O11 112.0(3) . . ?
O9 Cl3 O11 104.8(7) . . ?
N13 C37 C38 179.4(3) . . ?
N14 C39 C40 179.3(3) . . ?
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 N3 1.9219(17) . ?
Fe1 N9 1.9240(17) . ?
Fe1 N1 1.9719(18) . ?
Fe1 N7 1.985(2) . ?
Fe1 N11 1.988(2) . ?
Fe1 N5 1.9923(19) . ?
N1 C1 1.327(3) . ?
N1 N2 1.386(2) . ?
N2 C3 1.360(3) . ?
N2 C4 1.405(3) . ?
N3 C4 1.338(3) . ?
N3 C8 1.342(3) . ?
N4 C9 1.366(3) . ?
N4 N5 1.384(2) . ?
N4 C8 1.403(3) . ?
N5 C11 1.328(3) . ?
N6 C18 1.147(3) . ?
N7 C19 1.325(3) . ?
N7 N8 1.389(2) . ?
N8 C21 1.351(3) . ?
N8 C22 1.399(3) . ?
N9 C26 1.335(3) . ?
N9 C22 1.337(3) . ?
N10 C27 1.357(3) . ?
N10 N11 1.377(2) . ?
N10 C26 1.403(3) . ?
N11 C29 1.330(3) . ?
N12 C36 1.143(3) . ?
C1 C2 1.409(3) . ?
C2 C3 1.368(3) . ?
C4 C5 1.372(3) . ?
C5 C6 1.406(3) . ?
C6 C7 1.403(3) . ?
C6 C12 1.486(3) . ?
C7 C8 1.378(3) . ?
C9 C10 1.367(4) . ?
C10 C11 1.403(3) . ?
C12 C13 1.395(3) . ?
C12 C17 1.402(3) . ?
C13 C14 1.379(3) . ?
C14 C15 1.395(3) . ?
C15 C16 1.392(4) . ?
C15 C18 1.450(3) . ?
C16 C17 1.384(3) . ?
C19 C20 1.402(4) . ?
C20 C21 1.369(4) . ?
C22 C23 1.380(3) . ?
C23 C24 1.393(3) . ?
C24 C25 1.398(3) . ?
C24 C30 1.487(3) . ?
C25 C26 1.377(3) . ?
C27 C28 1.360(3) . ?
C28 C29 1.395(4) . ?
C30 C31 1.397(3) . ?
C30 C35 1.397(3) . ?
C31 C32 1.388(3) . ?
C32 C33 1.391(3) . ?
C33 C34 1.388(3) . ?
C33 C36 1.454(3) . ?
C34 C35 1.382(3) . ?
Cl1 O1 1.4284(19) . ?
Cl1 O2 1.4315(18) . ?
Cl1 O4 1.4380(18) . ?
Cl1 O3 1.4470(19) . ?
Cl2 O5 1.292(5) . ?
Cl2 O6 1.329(11) . ?
Cl2 O8 1.414(7) . ?
Cl2 O7 1.624(5) . ?
Cl3 O10 1.322(5) . ?
Cl3 O12 1.376(9) . ?
Cl3 O9 1.402(7) . ?
Cl3 O11 1.429(9) . ?
N13 C37 1.140(4) . ?
C37 C38 1.439(4) . ?
N14 C39 1.129(4) . ?
C39 C40 1.438(4) . ?
