#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:02:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179773 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/69/7006978.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_7006978
loop_
_publ_author_name
'Champouret, Yohan D. M.'
'Maréchal, Jean-Didier'
'Dadhiwala, Ishaq'
'Fawcett, John'
'Palmer, Donna'
'Singh, Kuldip'
'Solan, Gregory A.'
_publ_section_title
;
 Mono- vs. bi-metallic assembly on a bulky bis(imino)terpyridine
 framework: a combined experimental and theoretical study.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2350
_journal_page_last               2361
_journal_paper_doi               10.1039/b516083a
_journal_year                    2006
_chemical_formula_moiety         '(C43 H49 Cl4 Fe2 N5)(C2 H3 N)'
_chemical_formula_sum            'C45 H52 Cl4 Fe2 N6'
_chemical_formula_weight         930.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 110.109(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.050(6)
_cell_length_b                   18.307(7)
_cell_length_c                   15.606(6)
_cell_measurement_reflns_used    2516
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.54
_cell_volume                     4574(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1585
_diffrn_reflns_av_sigmaI/netI    0.1637
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31786
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
absorption correction based on 5243 reflections (SADABS);
Rint 0.99 before correction and 0.072 after.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          .33
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .17
_refine_diff_density_max         0.781
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         8049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_gt           0.0839
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0885P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.1984
_reflns_number_gt                3984
_reflns_number_total             8049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b516083a.txt
_cod_data_source_block           2156
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7006978
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'
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 0.41925(7) 0.31448(6) 0.85275(7) 0.0343(3) Uani 1 1 d . . .
Fe2 Fe 0.11241(7) 0.36277(6) 0.86941(7) 0.0364(3) Uani 1 1 d . . .
Cl1 Cl 0.44398(12) 0.19307(11) 0.84517(12) 0.0401(5) Uani 1 1 d . . .
Cl2 Cl 0.32183(12) 0.38960(11) 0.75605(12) 0.0422(5) Uani 1 1 d . . .
Cl3 Cl 0.19633(14) 0.43904(12) 0.97054(14) 0.0565(6) Uani 1 1 d . . .
Cl4 Cl 0.02281(13) 0.29460(12) 0.91123(13) 0.0502(6) Uani 1 1 d . . .
N1 N 0.5385(4) 0.3530(3) 0.8318(4) 0.0350(15) Uani 1 1 d . . .
N2 N 0.4893(4) 0.3654(3) 0.9723(4) 0.0342(15) Uani 1 1 d . . .
N3 N 0.3457(4) 0.2957(3) 0.9473(4) 0.0337(15) Uani 1 1 d . . .
N4 N 0.1627(4) 0.2891(3) 0.7989(4) 0.0338(15) Uani 1 1 d . . .
N5 N 0.0532(4) 0.3932(3) 0.7319(4) 0.0329(15) Uani 1 1 d . . .
C1 C 0.5662(5) 0.3287(4) 0.7588(5) 0.0350(19) Uani 1 1 d . . .
C2 C 0.5329(5) 0.3637(4) 0.6731(5) 0.042(2) Uani 1 1 d . . .
C3 C 0.5544(5) 0.3342(4) 0.6014(5) 0.042(2) Uani 1 1 d . . .
H3 H 0.5314 0.3548 0.5421 0.051 Uiso 1 1 calc R . .
C4 C 0.6082(5) 0.2762(5) 0.6155(5) 0.051(2) Uani 1 1 d . . .
H4 H 0.6233 0.2585 0.5660 0.061 Uiso 1 1 calc R . .
C5 C 0.6411(5) 0.2427(4) 0.6997(6) 0.049(2) Uani 1 1 d . . .
H5 H 0.6768 0.2016 0.7073 0.059 Uiso 1 1 calc R . .
C6 C 0.6213(5) 0.2701(4) 0.7741(5) 0.0376(19) Uani 1 1 d . . .
C7 C 0.5843(5) 0.3934(4) 0.8955(5) 0.0369(19) Uani 1 1 d . . .
C8 C 0.6632(5) 0.4314(5) 0.8991(5) 0.056(2) Uani 1 1 d . . .
H8A H 0.6757 0.4201 0.8438 0.083 Uiso 1 1 calc R . .
H8B H 0.7093 0.4147 0.9528 0.083 Uiso 1 1 calc R . .
H8C H 0.6562 0.4843 0.9032 0.083 Uiso 1 1 calc R . .
C9 C 0.5562(5) 0.4064(4) 0.9764(5) 0.0338(18) Uani 1 1 d . . .
C10 C 0.5976(5) 0.4496(4) 1.0502(5) 0.046(2) Uani 1 1 d . . .
H10 H 0.6447 0.4780 1.0515 0.056 Uiso 1 1 calc R . .
C11 C 0.5680(5) 0.4503(5) 1.1225(5) 0.047(2) Uani 1 1 d . . .
H11 H 0.5939 0.4808 1.1737 0.056 Uiso 1 1 calc R . .
C12 C 0.5009(5) 0.4067(5) 1.1208(5) 0.049(2) Uani 1 1 d . . .
H12 H 0.4820 0.4060 1.1714 0.059 Uiso 1 1 calc R . .
C13 C 0.4617(5) 0.3642(4) 1.0444(5) 0.039(2) Uani 1 1 d . . .
C14 C 0.3895(5) 0.3162(4) 1.0339(5) 0.0363(19) Uani 1 1 d . . .
C15 C 0.3689(5) 0.2914(4) 1.1066(5) 0.041(2) Uani 1 1 d . . .
H15 H 0.4015 0.3052 1.1671 0.049 Uiso 1 1 calc R . .
C16 C 0.3012(5) 0.2470(4) 1.0911(5) 0.046(2) Uani 1 1 d . . .
H16 H 0.2874 0.2287 1.1411 0.055 Uiso 1 1 calc R . .
C17 C 0.2526(5) 0.2285(4) 1.0029(5) 0.041(2) Uani 1 1 d . . .
H17 H 0.2043 0.1988 0.9909 0.050 Uiso 1 1 calc R . .
C18 C 0.2772(5) 0.2551(4) 0.9316(5) 0.0335(18) Uani 1 1 d . . .
C19 C 0.2247(5) 0.2399(4) 0.8350(5) 0.0338(18) Uani 1 1 d . . .
C20 C 0.2368(5) 0.1812(4) 0.7855(5) 0.0365(19) Uani 1 1 d . . .
H20 H 0.2795 0.1464 0.8125 0.044 Uiso 1 1 calc R . .
C21 C 0.1855(5) 0.1744(4) 0.6962(5) 0.0394(19) Uani 1 1 d . . .
H21 H 0.1918 0.1339 0.6612 0.047 Uiso 1 1 calc R . .
C22 C 0.1246(5) 0.2264(4) 0.6567(5) 0.0378(19) Uani 1 1 d . . .
H22 H 0.0899 0.2223 0.5945 0.045 Uiso 1 1 calc R . .
C23 C 0.1152(4) 0.2841(4) 0.7091(5) 0.0296(17) Uani 1 1 d . . .
C24 C 0.0573(4) 0.3465(4) 0.6736(5) 0.0315(17) Uani 1 1 d . . .
C25 C 0.0134(5) 0.3518(4) 0.5723(5) 0.050(2) Uani 1 1 d . . .
H25A H -0.0168 0.3983 0.5577 0.075 Uiso 1 1 calc R . .
H25B H -0.0262 0.3113 0.5518 0.075 Uiso 1 1 calc R . .
H25C H 0.0545 0.3494 0.5414 0.075 Uiso 1 1 calc R . .
C26 C 0.0083(5) 0.4618(4) 0.7040(4) 0.0345(19) Uani 1 1 d . . .
C27 C -0.0761(5) 0.4677(4) 0.6948(5) 0.0332(18) Uani 1 1 d . . .
C28 C -0.1138(5) 0.5365(4) 0.6716(5) 0.041(2) Uani 1 1 d . . .
H28 H -0.1707 0.5427 0.6655 0.049 Uiso 1 1 calc R . .
C29 C -0.0691(5) 0.5948(5) 0.6576(5) 0.043(2) Uani 1 1 d . . .
H29 H -0.0959 0.6408 0.6415 0.052 Uiso 1 1 calc R . .
C30 C 0.0133(5) 0.5882(4) 0.6662(5) 0.046(2) Uani 1 1 d . . .
H30 H 0.0429 0.6296 0.6567 0.055 Uiso 1 1 calc R . .
C31 C 0.0540(5) 0.5210(5) 0.6890(5) 0.041(2) Uani 1 1 d . . .
C32 C 0.4822(5) 0.4326(5) 0.6596(5) 0.046(2) Uani 1 1 d . . .
H32 H 0.4622 0.4379 0.7124 0.056 Uiso 1 1 calc R . .
C33 C 0.4064(5) 0.4321(5) 0.5728(6) 0.063(3) Uani 1 1 d . . .
H33A H 0.4245 0.4265 0.5200 0.095 Uiso 1 1 calc R . .
H33B H 0.3759 0.4782 0.5676 0.095 Uiso 1 1 calc R . .
H33C H 0.3698 0.3913 0.5747 0.095 Uiso 1 1 calc R . .
C34 C 0.5373(6) 0.4979(5) 0.6596(7) 0.072(3) Uani 1 1 d . . .
H34A H 0.5858 0.4981 0.7161 0.108 Uiso 1 1 calc R . .
H34B H 0.5053 0.5430 0.6556 0.108 Uiso 1 1 calc R . .
H34C H 0.5562 0.4947 0.6071 0.108 Uiso 1 1 calc R . .
C35 C 0.6626(5) 0.2339(4) 0.8674(5) 0.047(2) Uani 1 1 d . . .
H35 H 0.6352 0.2537 0.9098 0.057 Uiso 1 1 calc R . .
C36 C 0.6509(5) 0.1518(4) 0.8634(6) 0.056(2) Uani 1 1 d . . .
H36A H 0.5920 0.1402 0.8312 0.084 Uiso 1 1 calc R . .
H36B H 0.6681 0.1321 0.9256 0.084 Uiso 1 1 calc R . .
H36C H 0.6852 0.1300 0.8309 0.084 Uiso 1 1 calc R . .
C37 C 0.7555(6) 0.2524(5) 0.9074(6) 0.068(3) Uani 1 1 d . . .
H37A H 0.7849 0.2295 0.8704 0.102 Uiso 1 1 calc R . .
H37B H 0.7784 0.2341 0.9701 0.102 Uiso 1 1 calc R . .
H37C H 0.7627 0.3055 0.9073 0.102 Uiso 1 1 calc R . .
C38 C -0.1251(5) 0.4031(5) 0.7106(6) 0.049(2) Uani 1 1 d . . .
H38 H -0.0873 0.3597 0.7282 0.058 Uiso 1 1 calc R . .
C39 C -0.1585(6) 0.4198(5) 0.7873(7) 0.085(4) Uani 1 1 d . . .
H39A H -0.1118 0.4308 0.8433 0.128 Uiso 1 1 calc R . .
H39B H -0.1891 0.3773 0.7976 0.128 Uiso 1 1 calc R . .
H39C H -0.1961 0.4619 0.7704 0.128 Uiso 1 1 calc R . .
C40 C -0.1977(6) 0.3856(6) 0.6214(7) 0.085(3) Uani 1 1 d . . .
H40A H -0.2354 0.4277 0.6038 0.127 Uiso 1 1 calc R . .
H40B H -0.2286 0.3430 0.6310 0.127 Uiso 1 1 calc R . .
H40C H -0.1752 0.3749 0.5728 0.127 Uiso 1 1 calc R . .
C41 C 0.1461(5) 0.5140(5) 0.6973(5) 0.046(2) Uani 1 1 d . . .
H41 H 0.1655 0.4639 0.7203 0.055 Uiso 1 1 calc R . .
C42 C 0.1999(5) 0.5693(5) 0.7660(5) 0.058(3) Uani 1 1 d . . .
H42A H 0.2591 0.5585 0.7784 0.087 Uiso 1 1 calc R . .
H42B H 0.1879 0.5661 0.8229 0.087 Uiso 1 1 calc R . .
H42C H 0.1874 0.6187 0.7409 0.087 Uiso 1 1 calc R . .
C43 C 0.1573(5) 0.5236(5) 0.6056(6) 0.061(3) Uani 1 1 d . . .
H43A H 0.1180 0.4919 0.5604 0.092 Uiso 1 1 calc R . .
H43B H 0.2146 0.5105 0.6112 0.092 Uiso 1 1 calc R . .
H43C H 0.1466 0.5746 0.5861 0.092 Uiso 1 1 calc R . .
N6 N 0.9079(8) 0.2103(7) 0.6284(9) 0.116(4) Uani 1 1 d . . .
C44 C 0.9318(8) 0.1572(8) 0.6081(8) 0.082(4) Uani 1 1 d . . .
C45 C 0.9611(7) 0.0898(6) 0.5856(7) 0.088(4) Uani 1 1 d . . .
H45A H 1.0083 0.0725 0.6379 0.133 Uiso 1 1 calc R . .
H45B H 0.9792 0.0967 0.5330 0.133 Uiso 1 1 calc R . .
H45C H 0.9160 0.0536 0.5705 0.133 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'
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_
_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 N3 75.9(2) . . ?
N2 Fe1 Cl1 115.44(17) . . ?
N3 Fe1 Cl1 92.29(16) . . ?
N2 Fe1 N1 73.9(2) . . ?
N3 Fe1 N1 149.4(2) . . ?
Cl1 Fe1 N1 95.98(16) . . ?
N2 Fe1 Cl2 112.95(18) . . ?
N3 Fe1 Cl2 94.71(16) . . ?
Cl1 Fe1 Cl2 131.37(8) . . ?
N1 Fe1 Cl2 101.62(16) . . ?
N4 Fe2 N5 77.0(2) . . ?
N4 Fe2 Cl3 119.75(18) . . ?
N5 Fe2 Cl3 121.54(18) . . ?
N4 Fe2 Cl4 103.73(17) . . ?
N5 Fe2 Cl4 107.96(17) . . ?
Cl3 Fe2 Cl4 118.76(9) . . ?
C7 N1 C1 121.0(6) . . ?
C7 N1 Fe1 114.0(4) . . ?
C1 N1 Fe1 124.6(5) . . ?
C9 N2 C13 119.9(6) . . ?
C9 N2 Fe1 120.8(4) . . ?
C13 N2 Fe1 118.9(5) . . ?
C18 N3 C14 119.1(6) . . ?
C18 N3 Fe1 127.5(4) . . ?
C14 N3 Fe1 111.7(5) . . ?
C19 N4 C23 119.2(6) . . ?
C19 N4 Fe2 127.6(5) . . ?
C23 N4 Fe2 112.1(5) . . ?
C24 N5 C26 121.3(6) . . ?
C24 N5 Fe2 115.3(5) . . ?
C26 N5 Fe2 123.4(4) . . ?
C6 C1 C2 122.7(7) . . ?
C6 C1 N1 119.1(6) . . ?
C2 C1 N1 118.2(7) . . ?
C3 C2 C1 116.8(7) . . ?
C3 C2 C32 120.5(7) . . ?
C1 C2 C32 122.5(6) . . ?
C4 C3 C2 121.1(7) . . ?
C3 C4 C5 121.7(7) . . ?
C4 C5 C6 119.5(8) . . ?
C1 C6 C5 118.1(7) . . ?
C1 C6 C35 123.9(6) . . ?
C5 C6 C35 117.9(7) . . ?
N1 C7 C8 127.1(6) . . ?
N1 C7 C9 117.3(7) . . ?
C8 C7 C9 115.6(6) . . ?
N2 C9 C10 122.8(7) . . ?
N2 C9 C7 112.2(6) . . ?
C10 C9 C7 124.8(7) . . ?
C9 C10 C11 117.5(8) . . ?
C10 C11 C12 120.6(7) . . ?
C11 C12 C13 119.2(7) . . ?
N2 C13 C12 120.0(7) . . ?
N2 C13 C14 115.5(6) . . ?
C12 C13 C14 124.4(7) . . ?
N3 C14 C15 121.6(7) . . ?
N3 C14 C13 115.3(6) . . ?
C15 C14 C13 123.0(7) . . ?
C16 C15 C14 119.4(7) . . ?
C15 C16 C17 120.2(7) . . ?
C16 C17 C18 117.6(7) . . ?
N3 C18 C17 121.9(7) . . ?
N3 C18 C19 118.3(6) . . ?
C17 C18 C19 119.8(7) . . ?
N4 C19 C20 122.0(7) . . ?
N4 C19 C18 114.1(6) . . ?
C20 C19 C18 123.9(7) . . ?
C21 C20 C19 118.2(7) . . ?
C20 C21 C22 120.5(7) . . ?
C23 C22 C21 119.0(7) . . ?
N4 C23 C22 120.8(7) . . ?
N4 C23 C24 114.7(6) . . ?
C22 C23 C24 124.4(7) . . ?
N5 C24 C23 116.4(6) . . ?
N5 C24 C25 125.5(7) . . ?
C23 C24 C25 118.0(6) . . ?
C27 C26 C31 122.3(7) . . ?
C27 C26 N5 120.8(7) . . ?
C31 C26 N5 116.8(6) . . ?
C26 C27 C28 117.3(7) . . ?
C26 C27 C38 121.9(7) . . ?
C28 C27 C38 120.8(7) . . ?
C29 C28 C27 120.6(7) . . ?
C30 C29 C28 121.5(8) . . ?
C29 C30 C31 120.4(8) . . ?
C30 C31 C26 117.9(7) . . ?
C30 C31 C41 119.9(7) . . ?
C26 C31 C41 122.2(7) . . ?
C2 C32 C33 113.1(7) . . ?
C2 C32 C34 109.6(7) . . ?
C33 C32 C34 110.0(7) . . ?
C36 C35 C37 109.9(7) . . ?
C36 C35 C6 112.3(7) . . ?
C37 C35 C6 111.4(7) . . ?
C27 C38 C39 110.4(7) . . ?
C27 C38 C40 109.3(7) . . ?
C39 C38 C40 110.5(8) . . ?
C43 C41 C42 110.2(7) . . ?
C43 C41 C31 111.6(6) . . ?
C42 C41 C31 110.7(7) . . ?
N6 C44 C45 177.9(14) . . ?
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 2.061(6) . ?
Fe1 N3 2.267(5) . ?
Fe1 Cl1 2.273(2) . ?
Fe1 N1 2.278(6) . ?
Fe1 Cl2 2.281(2) . ?
Fe2 N4 2.102(6) . ?
Fe2 N5 2.109(5) . ?
Fe2 Cl3 2.221(2) . ?
Fe2 Cl4 2.237(2) . ?
N1 C7 1.269(9) . ?
N1 C1 1.446(8) . ?
N2 C9 1.349(9) . ?
N2 C13 1.359(8) . ?
N3 C18 1.333(9) . ?
N3 C14 1.352(8) . ?
N4 C19 1.354(9) . ?
N4 C23 1.360(8) . ?
N5 C24 1.268(8) . ?
N5 C26 1.457(9) . ?
C1 C6 1.392(10) . ?
C1 C2 1.415(10) . ?
C2 C3 1.400(10) . ?
C2 C32 1.501(10) . ?
C3 C4 1.371(10) . ?
C4 C5 1.382(11) . ?
C5 C6 1.407(9) . ?
C6 C35 1.534(10) . ?
C7 C8 1.498(10) . ?
C7 C9 1.515(9) . ?
C9 C10 1.375(10) . ?
C10 C11 1.385(10) . ?
C11 C12 1.388(11) . ?
C12 C13 1.388(10) . ?
C13 C14 1.477(10) . ?
C14 C15 1.374(9) . ?
C15 C16 1.364(10) . ?
C16 C17 1.382(10) . ?
C17 C18 1.405(9) . ?
C18 C19 1.492(10) . ?
C19 C20 1.379(10) . ?
C20 C21 1.373(9) . ?
C21 C22 1.387(10) . ?
C22 C23 1.379(9) . ?
C23 C24 1.486(9) . ?
C24 C25 1.501(9) . ?
C26 C27 1.399(9) . ?
C26 C31 1.400(10) . ?
C27 C28 1.404(10) . ?
C27 C38 1.517(10) . ?
C28 C29 1.373(10) . ?
C29 C30 1.368(10) . ?
C30 C31 1.397(10) . ?
C31 C41 1.536(10) . ?
C32 C33 1.517(10) . ?
C32 C34 1.519(11) . ?
C35 C36 1.514(10) . ?
C35 C37 1.527(11) . ?
C38 C39 1.523(10) . ?
C38 C40 1.546(11) . ?
C41 C43 1.518(10) . ?
C41 C42 1.531(11) . ?
N6 C44 1.139(15) . ?
C44 C45 1.420(16) . ?
