#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:01:37 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179737 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/33/7003307.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_7003307
loop_
_publ_author_name
'Pilz, Maurice Frederic'
'Limberg, Christian'
'Demeshko, Serhiy'
'Meyer, Franc'
'Ziemer, Burkhard'
_publ_section_title
;
 Dinuclear iron complexes based on parallel β-diiminato binding sites:
 syntheses, structures and reaction with O2
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              1917
_journal_page_last               1923
_journal_paper_doi               10.1039/b715376g
_journal_year                    2008
_chemical_formula_moiety         'C73 H92 Cl3 Fe2 Li N4 O4'
_chemical_formula_sum            'C73 H92 Cl3 Fe2 Li N4 O4'
_chemical_formula_weight         1314.50
_chemical_name_common            ((C6H3Me2)Xanthdim)Fe2Cl3(Li(thf)3)
_chemical_name_systematic
;
[(C6H3Me2)Xanthdim]Fe2Cl3(Li(thf)3)
;
_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                90.309(18)
_cell_angle_beta                 94.277(19)
_cell_angle_gamma                112.626(18)
_cell_formula_units_Z            2
_cell_length_a                   11.644(3)
_cell_length_b                   13.398(3)
_cell_length_c                   24.910(5)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      5
_cell_volume                     3574.6(15)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Stoe IPDS-2t diffractometer'
_diffrn_measurement_method       'ω-rotation,ω-incr.=1°,240 exposures'
_diffrn_radiation_collimation    '0.5 mm diameter monocapillary'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'long fine focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3793
_diffrn_reflns_av_sigmaI/netI    0.3346
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            45190
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         3.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.9561
_exptl_absorpt_correction_T_min  0.8761
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The crystal faces were indexed by microscope on the diffractometer. After
that a numerical absorption correction basing on a Gaussian algorithsm
was applied, which is implemented in the X-RED program (Stoe, 2002).
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    none
_exptl_crystal_description       lath
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         9315
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.2905
_refine_ls_R_factor_gt           0.1411
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0916P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2500
_refine_ls_wR_factor_ref         0.3207
_reflns_number_gt                3355
_reflns_number_total             9315
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b715376g.txt
_cod_data_source_block           1
_cod_original_cell_volume        3574.4(15)
_cod_database_code               7003307
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
C1 C 0.1812(8) 0.4853(6) 0.0875(3) 0.033(3) Uani 1 1 d . . .
C2 C 0.1284(9) 0.3791(8) 0.0999(4) 0.049(3) Uani 1 1 d . . .
C3 C 0.1068(8) 0.2990(6) 0.0582(3) 0.034(3) Uani 1 1 d . . .
H3A H 0.0723 0.2248 0.0667 0.040 Uiso 1 1 calc R . .
C4 C 0.1342(7) 0.3256(7) 0.0060(3) 0.030(3) Uani 1 1 d . . .
C5 C 0.1892(8) 0.4350(7) -0.0043(3) 0.039(3) Uani 1 1 d . . .
H5A H 0.2131 0.4553 -0.0395 0.047 Uiso 1 1 calc R . .
C6 C 0.2110(8) 0.5166(6) 0.0352(4) 0.036(3) Uani 1 1 d . . .
C7 C 0.2746(8) 0.6361(6) 0.0195(3) 0.032(3) Uani 1 1 d . . .
C8 C 0.2838(7) 0.7103(6) 0.0674(3) 0.033(3) Uani 1 1 d . . .
C9 C 0.3351(8) 0.8241(7) 0.0635(3) 0.041(3) Uani 1 1 d . . .
H9A H 0.3680 0.8552 0.0310 0.050 Uiso 1 1 calc R . .
C10 C 0.3378(11) 0.8902(8) 0.1066(4) 0.058(4) Uani 1 1 d . . .
C11 C 0.2909(9) 0.8468(7) 0.1536(3) 0.040(3) Uani 1 1 d . . .
H11A H 0.2940 0.8945 0.1826 0.049 Uiso 1 1 calc R . .
C12 C 0.2385(8) 0.7356(6) 0.1610(3) 0.033(2) Uiso 1 1 d . . .
C13 C 0.2410(8) 0.6706(6) 0.1171(4) 0.037(3) Uani 1 1 d . . .
C14 C 0.1148(7) 0.2376(6) -0.0391(3) 0.026(2) Uani 1 1 d . . .
C15 C 0.0471(11) 0.1257(7) -0.0203(4) 0.065(4) Uani 1 1 d . . .
H15A H -0.0394 0.1151 -0.0152 0.078 Uiso 1 1 calc R . .
H15B H 0.0885 0.1162 0.0138 0.078 Uiso 1 1 calc R . .
H15C H 0.0478 0.0727 -0.0474 0.078 Uiso 1 1 calc R . .
C16 C 0.0367(10) 0.2565(9) -0.0864(4) 0.063(4) Uani 1 1 d . . .
H16A H 0.0814 0.3281 -0.1004 0.075 Uiso 1 1 calc R . .
H16B H -0.0431 0.2528 -0.0744 0.075 Uiso 1 1 calc R . .
H16C H 0.0213 0.2009 -0.1147 0.075 Uiso 1 1 calc R . .
C17 C 0.2413(9) 0.2481(8) -0.0535(4) 0.064(4) Uani 1 1 d . . .
H17A H 0.2875 0.2343 -0.0219 0.077 Uiso 1 1 calc R . .
H17B H 0.2868 0.3215 -0.0654 0.077 Uiso 1 1 calc R . .
H17C H 0.2324 0.1956 -0.0826 0.077 Uiso 1 1 calc R . .
C18 C 0.1882(8) 0.6564(6) -0.0269(3) 0.039(3) Uani 1 1 d . . .
H18A H 0.1031 0.6338 -0.0157 0.047 Uiso 1 1 calc R . .
H18B H 0.1873 0.6144 -0.0594 0.047 Uiso 1 1 calc R . .
H18C H 0.2201 0.7335 -0.0345 0.047 Uiso 1 1 calc R . .
C19 C 0.4033(8) 0.6576(7) 0.0030(4) 0.045(3) Uani 1 1 d . . .
H19A H 0.4480 0.7355 -0.0010 0.054 Uiso 1 1 calc R . .
H19B H 0.3969 0.6192 -0.0314 0.054 Uiso 1 1 calc R . .
H19C H 0.4490 0.6321 0.0306 0.054 Uiso 1 1 calc R . .
C20 C 0.3948(8) 1.0170(7) 0.0989(3) 0.040(3) Uani 1 1 d . . .
C21 C 0.3201(9) 1.0458(7) 0.0500(4) 0.055(3) Uani 1 1 d . . .
H21A H 0.2313 1.0189 0.0562 0.066 Uiso 1 1 calc R . .
H21B H 0.3304 1.0119 0.0167 0.066 Uiso 1 1 calc R . .
H21C H 0.3521 1.1245 0.0466 0.066 Uiso 1 1 calc R . .
C22 C 0.5274(9) 1.0535(7) 0.0870(4) 0.053(3) Uani 1 1 d . . .
H22A H 0.5344 1.0092 0.0569 0.063 Uiso 1 1 calc R . .
H22B H 0.5774 1.0457 0.1189 0.063 Uiso 1 1 calc R . .
H22C H 0.5580 1.1295 0.0773 0.063 Uiso 1 1 calc R . .
C23 C 0.3854(11) 1.0789(8) 0.1472(4) 0.065(4) Uani 1 1 d . . .
H23A H 0.4318 1.0639 0.1785 0.079 Uiso 1 1 calc R . .
H23B H 0.2975 1.0569 0.1543 0.079 Uiso 1 1 calc R . .
H23C H 0.4208 1.1566 0.1407 0.079 Uiso 1 1 calc R . .
C24 C 0.1787(7) 0.6914(6) 0.2099(3) 0.023(2) Uani 1 1 d . . .
C25 C 0.2396(8) 0.7342(7) 0.2595(3) 0.037(3) Uani 1 1 d . . .
H25A H 0.3216 0.7885 0.2603 0.044 Uiso 1 1 calc R . .
C26 C 0.2715(9) 0.7699(7) 0.3522(3) 0.043(3) Uani 1 1 d . . .
C27 C 0.3047(9) 0.8807(7) 0.3572(3) 0.044(3) Uani 1 1 d . . .
C28 C 0.3862(9) 0.9429(8) 0.3984(4) 0.049(3) Uani 1 1 d . . .
C29 C 0.4373(9) 0.8878(9) 0.4363(4) 0.063(4) Uani 1 1 d . . .
H29A H 0.4977 0.9287 0.4641 0.075 Uiso 1 1 calc R . .
C30 C 0.4023(11) 0.7805(9) 0.4334(4) 0.068(4) Uani 1 1 d . . .
H30A H 0.4332 0.7456 0.4606 0.081 Uiso 1 1 calc R . .
C31 C 0.3198(9) 0.7188(8) 0.3904(3) 0.053(3) Uani 1 1 d . . .
H31A H 0.2974 0.6427 0.3876 0.064 Uiso 1 1 calc R . .
C32 C 0.2497(10) 0.9390(8) 0.3147(4) 0.064(4) Uani 1 1 d . . .
H32A H 0.1799 0.8851 0.2927 0.077 Uiso 1 1 calc R . .
H32B H 0.3146 0.9805 0.2915 0.077 Uiso 1 1 calc R . .
H32C H 0.2200 0.9881 0.3332 0.077 Uiso 1 1 calc R . .
C33 C 0.4240(13) 1.0625(9) 0.4054(4) 0.091(5) Uani 1 1 d . . .
H33C H 0.4860 1.0897 0.4364 0.110 Uiso 1 1 calc R . .
H33B H 0.3505 1.0784 0.4116 0.110 Uiso 1 1 calc R . .
H33A H 0.4602 1.0978 0.3729 0.110 Uiso 1 1 calc R . .
C34 C 0.0521(7) 0.6177(7) 0.2033(3) 0.033(3) Uani 1 1 d . . .
H34A H 0.0203 0.5977 0.1669 0.039 Uiso 1 1 calc R . .
C35 C -0.1546(7) 0.5183(6) 0.2158(3) 0.025(2) Uiso 1 1 d . . .
C36 C -0.2394(7) 0.5636(6) 0.2070(3) 0.025(2) Uiso 1 1 d . . .
C37 C -0.3550(8) 0.5082(7) 0.1807(3) 0.038(3) Uani 1 1 d . . .
C38 C -0.3889(8) 0.4006(7) 0.1641(4) 0.050(3) Uani 1 1 d . . .
H38A H -0.4691 0.3624 0.1461 0.060 Uiso 1 1 calc R . .
C39 C -0.3100(9) 0.3494(8) 0.1732(4) 0.060(4) Uani 1 1 d . . .
H39A H -0.3336 0.2761 0.1614 0.072 Uiso 1 1 calc R . .
C40 C -0.1927(10) 0.4062(8) 0.2004(4) 0.056(4) Uani 1 1 d . . .
H40A H -0.1379 0.3701 0.2087 0.067 Uiso 1 1 calc R . .
C41 C -0.1958(10) 0.6842(7) 0.2245(4) 0.061(4) Uani 1 1 d . . .
H41A H -0.1784 0.7286 0.1927 0.073 Uiso 1 1 calc R . .
H41B H -0.1198 0.7051 0.2490 0.073 Uiso 1 1 calc R . .
H41C H -0.2615 0.6954 0.2430 0.073 Uiso 1 1 calc R . .
C42 C -0.4445(8) 0.5652(8) 0.1664(4) 0.057(3) Uani 1 1 d . . .
H42A H -0.3968 0.6392 0.1560 0.068 Uiso 1 1 calc R . .
H42B H -0.4899 0.5672 0.1977 0.068 Uiso 1 1 calc R . .
H42C H -0.5042 0.5254 0.1363 0.068 Uiso 1 1 calc R . .
C43 C 0.1096(8) 0.3451(6) 0.1575(3) 0.033(3) Uani 1 1 d . . .
C44 C 0.2113(9) 0.3955(7) 0.1953(3) 0.039(3) Uani 1 1 d . . .
H44A H 0.2823 0.4504 0.1824 0.047 Uiso 1 1 calc R . .
C45 C 0.3383(8) 0.4280(6) 0.2753(3) 0.039(3) Uani 1 1 d . . .
C46 C 0.4201(9) 0.3758(7) 0.2866(3) 0.039(3) Uani 1 1 d . . .
C47 C 0.5359(8) 0.4280(7) 0.3144(3) 0.038(3) Uani 1 1 d . . .
C48 C 0.5740(10) 0.5364(8) 0.3320(4) 0.060(4) Uani 1 1 d . . .
H48A H 0.6530 0.5728 0.3514 0.072 Uiso 1 1 calc R . .
C49 C 0.4942(9) 0.5892(9) 0.3206(4) 0.055(4) Uani 1 1 d . . .
H49A H 0.5186 0.6629 0.3317 0.066 Uiso 1 1 calc R . .
C50 C 0.3803(9) 0.5353(8) 0.2933(4) 0.046(3) Uani 1 1 d . . .
H50A H 0.3269 0.5732 0.2864 0.056 Uiso 1 1 calc R . .
C51 C 0.3837(9) 0.2580(7) 0.2663(4) 0.052(3) Uani 1 1 d . . .
H51A H 0.3245 0.2430 0.2343 0.063 Uiso 1 1 calc R . .
H51B H 0.3448 0.2088 0.2946 0.063 Uiso 1 1 calc R . .
H51C H 0.4585 0.2473 0.2571 0.063 Uiso 1 1 calc R . .
C52 C 0.6245(10) 0.3720(8) 0.3275(4) 0.063(4) Uani 1 1 d . . .
H52C H 0.7039 0.4246 0.3441 0.075 Uiso 1 1 calc R . .
H52B H 0.6392 0.3408 0.2944 0.075 Uiso 1 1 calc R . .
H52A H 0.5879 0.3144 0.3526 0.075 Uiso 1 1 calc R . .
C53 C -0.0029(8) 0.2681(7) 0.1705(3) 0.037(3) Uani 1 1 d . . .
H53A H -0.0644 0.2374 0.1413 0.044 Uiso 1 1 calc R . .
C54 C -0.1537(8) 0.1486(7) 0.2271(3) 0.041(3) Uani 1 1 d . . .
C55 C -0.1968(9) 0.0528(8) 0.1984(4) 0.053(3) Uani 1 1 d . . .
C56 C -0.3168(9) -0.0261(8) 0.2081(4) 0.047(3) Uani 1 1 d . . .
C57 C -0.3850(10) -0.0011(8) 0.2444(5) 0.068(4) Uani 1 1 d . . .
H57A H -0.4653 -0.0536 0.2500 0.081 Uiso 1 1 calc R . .
C58 C -0.3431(10) 0.0971(9) 0.2738(4) 0.066(4) Uani 1 1 d . . .
H58A H -0.3936 0.1132 0.2980 0.080 Uiso 1 1 calc R . .
C59 C -0.2225(9) 0.1706(8) 0.2657(4) 0.050(3) Uani 1 1 d . . .
H59A H -0.1872 0.2363 0.2867 0.060 Uiso 1 1 calc R . .
C60 C -0.1208(8) 0.0244(7) 0.1623(4) 0.050(3) Uani 1 1 d . . .
H60A H -0.0323 0.0649 0.1735 0.059 Uiso 1 1 calc R . .
H60B H -0.1393 0.0424 0.1254 0.059 Uiso 1 1 calc R . .
H60C H -0.1396 -0.0534 0.1636 0.059 Uiso 1 1 calc R . .
C61 C -0.3730(10) -0.1320(7) 0.1789(5) 0.071(4) Uani 1 1 d . . .
H61C H -0.4486 -0.1777 0.1954 0.085 Uiso 1 1 calc R . .
H61B H -0.3131 -0.1672 0.1806 0.085 Uiso 1 1 calc R . .
H61A H -0.3948 -0.1216 0.1412 0.085 Uiso 1 1 calc R . .
C62 C -0.2809(10) 0.5533(7) 0.5127(4) 0.164(7) Uani 1 1 d DU . .
H62A H -0.1986 0.5483 0.5202 0.196 Uiso 1 1 calc R . .
H62B H -0.3359 0.4895 0.4900 0.196 Uiso 1 1 calc R . .
C63 C -0.3385(10) 0.5582(6) 0.5649(3) 0.130(6) Uani 1 1 d DU . .
H63A H -0.2763 0.5698 0.5961 0.156 Uiso 1 1 calc R . .
H63B H -0.4105 0.4897 0.5693 0.156 Uiso 1 1 calc R . .
C64 C -0.3817(8) 0.6543(7) 0.5613(3) 0.110(5) Uani 1 1 d DU . .
H64A H -0.4739 0.6276 0.5563 0.131 Uiso 1 1 calc R . .
H64B H -0.3525 0.7011 0.5945 0.131 Uiso 1 1 calc R . .
C65 C -0.3235(10) 0.7161(7) 0.5128(3) 0.114(5) Uani 1 1 d DU . .
H65A H -0.3881 0.7269 0.4881 0.137 Uiso 1 1 calc R . .
H65B H -0.2593 0.7879 0.5245 0.137 Uiso 1 1 calc R . .
C66 C 0.1132(9) 0.8401(7) 0.5394(4) 0.158(7) Uani 1 1 d DU . .
H66A H 0.0459 0.8495 0.5582 0.189 Uiso 1 1 calc R . .
H66B H 0.1597 0.9083 0.5218 0.189 Uiso 1 1 calc R . .
C67 C 0.2010(10) 0.8112(7) 0.5794(4) 0.182(8) Uani 1 1 d DU . .
H67A H 0.1695 0.8018 0.6156 0.219 Uiso 1 1 calc R . .
H67B H 0.2856 0.8692 0.5819 0.219 Uiso 1 1 calc R . .
C68 C 0.2045(8) 0.7046(7) 0.5577(5) 0.166(8) Uani 1 1 d DU . .
H68A H 0.2852 0.7180 0.5426 0.199 Uiso 1 1 calc R . .
H68B H 0.1934 0.6525 0.5868 0.199 Uiso 1 1 calc R . .
C69 C 0.0966(10) 0.6602(7) 0.5135(5) 0.147(7) Uani 1 1 d DU . .
H69A H 0.1237 0.6341 0.4814 0.177 Uiso 1 1 calc R . .
H69B H 0.0252 0.5998 0.5267 0.177 Uiso 1 1 calc R . .
C70 C -0.2034(10) 0.9124(12) 0.4012(4) 0.253(9) Uani 1 1 d DU . .
H70A H -0.1737 0.9912 0.4092 0.303 Uiso 1 1 calc R . .
H70B H -0.2858 0.8759 0.4156 0.303 Uiso 1 1 calc R . .
C71 C -0.2113(7) 0.8881(13) 0.3396(3) 0.199(7) Uani 1 1 d DU . .
H71A H -0.2265 0.9450 0.3186 0.239 Uiso 1 1 calc R . .
H71B H -0.2783 0.8170 0.3290 0.239 Uiso 1 1 calc R . .
C72 C -0.0787(9) 0.8878(14) 0.3313(3) 0.199(8) Uani 1 1 d DU . .
H72A H -0.0855 0.8169 0.3164 0.239 Uiso 1 1 calc R . .
H72B H -0.0332 0.9452 0.3069 0.239 Uiso 1 1 calc R . .
C73 C -0.0132(9) 0.9104(17) 0.3895(4) 0.194(8) Uani 1 1 d DU . .
H73A H 0.0450 0.8728 0.3948 0.233 Uiso 1 1 calc R . .
H73B H 0.0341 0.9890 0.3967 0.233 Uiso 1 1 calc R . .
Cl1 Cl -0.0839(3) 0.6160(2) 0.38121(11) 0.0649(9) Uani 1 1 d D . .
Cl2 Cl 0.0345(3) 0.4180(2) 0.34254(10) 0.0628(9) Uani 1 1 d . . .
Cl3 Cl 0.0991(3) 0.1739(2) 0.34864(10) 0.0684(10) Uani 1 1 d . . .
Fe1 Fe 0.02778(14) 0.58471(11) 0.31719(5) 0.0428(5) Uani 1 1 d . . .
Fe2 Fe 0.07620(14) 0.29185(11) 0.28806(5) 0.0467(5) Uani 1 1 d . . .
Li1 Li -0.0992(6) 0.7252(7) 0.4500(4) 0.20(2) Uani 1 1 d D . .
N1 N 0.1899(7) 0.7038(5) 0.3066(3) 0.038(2) Uani 1 1 d . . .
N2 N -0.0275(7) 0.5730(5) 0.2383(3) 0.037(2) Uani 1 1 d . . .
N3 N 0.2196(7) 0.3749(6) 0.2481(3) 0.040(2) Uani 1 1 d . . .
N4 N -0.0358(7) 0.2315(5) 0.2193(3) 0.039(2) Uani 1 1 d . . .
O1 O 0.1949(5) 0.5612(4) 0.1278(2) 0.0353(19) Uani 1 1 d . . .
O2 O -0.2672(7) 0.6522(6) 0.4858(3) 0.152(4) Uani 1 1 d DU . .
O3 O 0.0621(7) 0.7531(7) 0.5005(3) 0.166(5) Uani 1 1 d DU . .
O4 O -0.1131(9) 0.8690(8) 0.4242(3) 0.242(7) Uani 1 1 d DU . .
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'
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'
Li Li -0.0003 0.0001 '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'
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
C2 C1 O1 117.1(7) . . ?
C2 C1 C6 121.8(8) . . ?
O1 C1 C6 120.9(7) . . ?
C1 C2 C3 118.3(8) . . ?
C1 C2 C43 121.7(8) . . ?
C3 C2 C43 119.5(8) . . ?
C4 C3 C2 122.2(8) . . ?
C4 C3 H3A 118.9 . . ?
C2 C3 H3A 118.9 . . ?
C3 C4 C5 117.1(8) . . ?
C3 C4 C14 122.0(7) . . ?
C5 C4 C14 120.7(7) . . ?
C4 C5 C6 122.7(8) . . ?
C4 C5 H5A 118.7 . . ?
C6 C5 H5A 118.7 . . ?
C1 C6 C5 117.9(7) . . ?
C1 C6 C7 123.6(7) . . ?
C5 C6 C7 118.4(7) . . ?
C19 C7 C8 109.4(6) . . ?
C19 C7 C6 110.0(8) . . ?
C8 C7 C6 109.6(7) . . ?
C19 C7 C18 112.3(7) . . ?
C8 C7 C18 108.0(7) . . ?
C6 C7 C18 107.4(6) . . ?
C13 C8 C9 116.5(8) . . ?
C13 C8 C7 122.3(7) . . ?
C9 C8 C7 121.2(7) . . ?
C10 C9 C8 120.5(8) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C11 C10 C9 120.5(9) . . ?
C11 C10 C20 121.9(9) . . ?
C9 C10 C20 117.5(8) . . ?
C10 C11 C12 122.8(9) . . ?
C10 C11 H11A 118.6 . . ?
C12 C11 H11A 118.6 . . ?
C11 C12 C13 115.3(7) . . ?
C11 C12 C24 121.4(8) . . ?
C13 C12 C24 123.2(7) . . ?
O1 C13 C8 123.0(8) . . ?
O1 C13 C12 112.8(7) . . ?
C8 C13 C12 124.3(8) . . ?
C17 C14 C15 108.9(8) . . ?
C17 C14 C16 112.6(8) . . ?
C15 C14 C16 108.2(7) . . ?
C17 C14 C4 107.4(6) . . ?
C15 C14 C4 111.7(7) . . ?
C16 C14 C4 108.1(8) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C7 C18 H18A 109.5 . . ?
C7 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C7 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C19 H19A 109.5 . . ?
C7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C23 109.4(8) . . ?
C22 C20 C21 108.3(7) . . ?
C23 C20 C21 107.0(9) . . ?
C22 C20 C10 110.3(9) . . ?
C23 C20 C10 112.1(7) . . ?
C21 C20 C10 109.6(7) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C34 123.1(7) . . ?
C25 C24 C12 119.3(6) . . ?
C34 C24 C12 116.9(7) . . ?
N1 C25 C24 123.9(7) . . ?
N1 C25 H25A 118.0 . . ?
C24 C25 H25A 118.0 . . ?
C31 C26 C27 119.4(8) . . ?
C31 C26 N1 117.9(8) . . ?
C27 C26 N1 122.7(8) . . ?
C28 C27 C26 122.4(9) . . ?
C28 C27 C32 117.8(8) . . ?
C26 C27 C32 119.8(8) . . ?
C27 C28 C29 116.7(9) . . ?
C27 C28 C33 124.1(10) . . ?
C29 C28 C33 119.2(9) . . ?
C30 C29 C28 121.7(9) . . ?
C30 C29 H29A 119.1 . . ?
C28 C29 H29A 119.1 . . ?
C29 C30 C31 120.3(10) . . ?
C29 C30 H30A 119.9 . . ?
C31 C30 H30A 119.9 . . ?
C26 C31 C30 119.4(10) . . ?
C26 C31 H31A 120.3 . . ?
C30 C31 H31A 120.3 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33C 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33C C33 H33B 109.5 . . ?
C28 C33 H33A 109.5 . . ?
H33C C33 H33A 109.5 . . ?
H33B C33 H33A 109.5 . . ?
N2 C34 C24 131.2(7) . . ?
N2 C34 H34A 114.4 . . ?
C24 C34 H34A 114.4 . . ?
C36 C35 C40 117.5(7) . . ?
C36 C35 N2 125.9(7) . . ?
C40 C35 N2 116.6(8) . . ?
C35 C36 C37 122.1(8) . . ?
C35 C36 C41 116.2(7) . . ?
C37 C36 C41 121.5(9) . . ?
C36 C37 C38 119.6(9) . . ?
C36 C37 C42 120.9(8) . . ?
C38 C37 C42 119.3(8) . . ?
C39 C38 C37 121.2(9) . . ?
C39 C38 H38A 119.4 . . ?
C37 C38 H38A 119.4 . . ?
C38 C39 C40 118.8(10) . . ?
C38 C39 H39A 120.6 . . ?
C40 C39 H39A 120.6 . . ?
C39 C40 C35 120.6(11) . . ?
C39 C40 H40A 119.7 . . ?
C35 C40 H40A 119.7 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C53 C43 C44 123.3(7) . . ?
C53 C43 C2 120.4(7) . . ?
C44 C43 C2 116.2(7) . . ?
N3 C44 C43 127.3(7) . . ?
N3 C44 H44A 116.4 . . ?
C43 C44 H44A 116.4 . . ?
C50 C45 C46 116.1(8) . . ?
C50 C45 N3 121.8(9) . . ?
C46 C45 N3 122.1(8) . . ?
C47 C46 C45 121.8(8) . . ?
C47 C46 C51 118.4(9) . . ?
C45 C46 C51 119.8(8) . . ?
C46 C47 C48 120.0(10) . . ?
C46 C47 C52 122.4(8) . . ?
C48 C47 C52 117.6(8) . . ?
C49 C48 C47 118.6(9) . . ?
C49 C48 H48A 120.7 . . ?
C47 C48 H48A 120.7 . . ?
C50 C49 C48 120.0(10) . . ?
C50 C49 H49A 120.0 . . ?
C48 C49 H49A 120.0 . . ?
C49 C50 C45 123.5(11) . . ?
C49 C50 H50A 118.3 . . ?
C45 C50 H50A 118.3 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 H52C 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52C C52 H52B 109.5 . . ?
C47 C52 H52A 109.5 . . ?
H52C C52 H52A 109.5 . . ?
H52B C52 H52A 109.5 . . ?
N4 C53 C43 127.9(7) . . ?
N4 C53 H53A 116.1 . . ?
C43 C53 H53A 116.1 . . ?
C55 C54 C59 121.8(8) . . ?
C55 C54 N4 121.6(9) . . ?
C59 C54 N4 116.6(8) . . ?
C54 C55 C56 118.3(9) . . ?
C54 C55 C60 122.3(8) . . ?
C56 C55 C60 119.1(9) . . ?
C57 C56 C55 118.9(9) . . ?
C57 C56 C61 118.3(9) . . ?
C55 C56 C61 122.8(9) . . ?
C56 C57 C58 123.7(9) . . ?
C56 C57 H57A 118.1 . . ?
C58 C57 H57A 118.1 . . ?
C57 C58 C59 116.2(11) . . ?
C57 C58 H58A 121.9 . . ?
C59 C58 H58A 121.9 . . ?
C54 C59 C58 120.9(9) . . ?
C54 C59 H59A 119.5 . . ?
C58 C59 H59A 119.5 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C56 C61 H61C 109.5 . . ?
C56 C61 H61B 109.5 . . ?
H61C C61 H61B 109.5 . . ?
C56 C61 H61A 109.5 . . ?
H61C C61 H61A 109.5 . . ?
H61B C61 H61A 109.5 . . ?
O2 C62 C63 106.1(8) . . ?
O2 C62 H62A 110.5 . . ?
C63 C62 H62A 110.5 . . ?
O2 C62 H62B 110.5 . . ?
C63 C62 H62B 110.5 . . ?
H62A C62 H62B 108.7 . . ?
C62 C63 C64 106.9(7) . . ?
C62 C63 H63A 110.3 . . ?
C64 C63 H63A 110.3 . . ?
C62 C63 H63B 110.3 . . ?
C64 C63 H63B 110.3 . . ?
H63A C63 H63B 108.6 . . ?
C65 C64 C63 105.4(7) . . ?
C65 C64 H64A 110.7 . . ?
C63 C64 H64A 110.7 . . ?
C65 C64 H64B 110.7 . . ?
C63 C64 H64B 110.7 . . ?
H64A C64 H64B 108.8 . . ?
O2 C65 C64 107.2(7) . . ?
O2 C65 H65A 110.3 . . ?
C64 C65 H65A 110.3 . . ?
O2 C65 H65B 110.3 . . ?
C64 C65 H65B 110.3 . . ?
H65A C65 H65B 108.5 . . ?
O3 C66 C67 106.8(8) . . ?
O3 C66 H66A 110.4 . . ?
C67 C66 H66A 110.4 . . ?
O3 C66 H66B 110.4 . . ?
C67 C66 H66B 110.4 . . ?
H66A C66 H66B 108.6 . . ?
C66 C67 C68 106.5(7) . . ?
C66 C67 H67A 110.4 . . ?
C68 C67 H67A 110.4 . . ?
C66 C67 H67B 110.4 . . ?
C68 C67 H67B 110.4 . . ?
H67A C67 H67B 108.6 . . ?
C69 C68 C67 106.1(7) . . ?
C69 C68 H68A 110.5 . . ?
C67 C68 H68A 110.5 . . ?
C69 C68 H68B 110.5 . . ?
C67 C68 H68B 110.5 . . ?
H68A C68 H68B 108.7 . . ?
O3 C69 C68 104.6(7) . . ?
O3 C69 H69A 110.8 . . ?
C68 C69 H69A 110.8 . . ?
O3 C69 H69B 110.8 . . ?
C68 C69 H69B 110.8 . . ?
H69A C69 H69B 108.9 . . ?
O4 C70 C71 104.0(9) . . ?
O4 C70 H70A 110.9 . . ?
C71 C70 H70A 110.9 . . ?
O4 C70 H70B 111.0 . . ?
C71 C70 H70B 111.0 . . ?
H70A C70 H70B 109.0 . . ?
C70 C71 C72 102.9(6) . . ?
C70 C71 H71A 111.2 . . ?
C72 C71 H71A 111.2 . . ?
C70 C71 H71B 111.2 . . ?
C72 C71 H71B 111.2 . . ?
H71A C71 H71B 109.1 . . ?
C73 C72 C71 102.8(7) . . ?
C73 C72 H72A 111.2 . . ?
C71 C72 H72A 111.2 . . ?
C73 C72 H72B 111.2 . . ?
C71 C72 H72B 111.2 . . ?
H72A C72 H72B 109.1 . . ?
O4 C73 C72 104.9(7) . . ?
O4 C73 H73A 110.8 . . ?
C72 C73 H73A 110.8 . . ?
O4 C73 H73B 110.8 . . ?
C72 C73 H73B 110.8 . . ?
H73A C73 H73B 108.8 . . ?
Fe1 Cl1 Li1 149.6(2) . . ?
Fe1 Cl2 Fe2 127.47(12) . . ?
N1 Fe1 N2 92.3(3) . . ?
N1 Fe1 Cl1 116.1(2) . . ?
N2 Fe1 Cl1 122.5(3) . . ?
N1 Fe1 Cl2 116.8(3) . . ?
N2 Fe1 Cl2 108.1(2) . . ?
Cl1 Fe1 Cl2 101.81(12) . . ?
N3 Fe2 N4 92.5(3) . . ?
N3 Fe2 Cl3 118.2(3) . . ?
N4 Fe2 Cl3 118.4(2) . . ?
N3 Fe2 Cl2 107.0(2) . . ?
N4 Fe2 Cl2 118.1(3) . . ?
Cl3 Fe2 Cl2 102.84(11) . . ?
O3 Li1 O2 115.3(6) . . ?
O3 Li1 O4 112.4(5) . . ?
O2 Li1 O4 101.1(5) . . ?
O3 Li1 Cl1 103.2(5) . . ?
O2 Li1 Cl1 111.2(4) . . ?
O4 Li1 Cl1 114.0(5) . . ?
C25 N1 C26 111.8(6) . . ?
C25 N1 Fe1 126.5(5) . . ?
C26 N1 Fe1 121.7(5) . . ?
C34 N2 C35 114.7(7) . . ?
C34 N2 Fe1 120.7(6) . . ?
C35 N2 Fe1 124.6(5) . . ?
C44 N3 C45 115.1(7) . . ?
C44 N3 Fe2 124.1(6) . . ?
C45 N3 Fe2 120.5(5) . . ?
C53 N4 C54 122.4(7) . . ?
C53 N4 Fe2 123.0(5) . . ?
C54 N4 Fe2 114.6(5) . . ?
C1 O1 C13 120.2(6) . . ?
C62 O2 C65 113.0(7) . . ?
C62 O2 Li1 114.7(7) . . ?
C65 O2 Li1 121.5(6) . . ?
C66 O3 C69 113.4(7) . . ?
C66 O3 Li1 123.7(7) . . ?
C69 O3 Li1 118.3(6) . . ?
C73 O4 C70 102.5(9) . . ?
C73 O4 Li1 102.8(11) . . ?
C70 O4 Li1 142.0(8) . . ?
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
C1 C2 1.362(12) . ?
C1 O1 1.381(10) . ?
C1 C6 1.398(11) . ?
C2 C3 1.427(12) . ?
C2 C43 1.512(12) . ?
C3 C4 1.378(11) . ?
C3 H3A 0.9500 . ?
C4 C5 1.389(11) . ?
C4 C14 1.566(11) . ?
C5 C6 1.402(12) . ?
C5 H5A 0.9500 . ?
C6 C7 1.549(11) . ?
C7 C19 1.504(13) . ?
C7 C8 1.519(12) . ?
C7 C18 1.570(12) . ?
C8 C13 1.400(12) . ?
C8 C9 1.414(11) . ?
C9 C10 1.379(13) . ?
C9 H9A 0.9500 . ?
C10 C11 1.367(12) . ?
C10 C20 1.587(13) . ?
C11 C12 1.395(11) . ?
C11 H11A 0.9500 . ?
C12 C13 1.403(12) . ?
C12 C24 1.463(11) . ?
C13 O1 1.389(9) . ?
C14 C17 1.495(13) . ?
C14 C15 1.497(11) . ?
C14 C16 1.515(13) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.483(14) . ?
C20 C23 1.493(13) . ?
C20 C21 1.579(13) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.379(11) . ?
C24 C34 1.420(10) . ?
C25 N1 1.344(11) . ?
C25 H25A 0.9500 . ?
C26 C31 1.383(13) . ?
C26 C27 1.385(12) . ?
C26 N1 1.468(10) . ?
C27 C28 1.374(12) . ?
C27 C32 1.560(15) . ?
C28 C29 1.432(15) . ?
C28 C33 1.495(15) . ?
C29 C30 1.335(15) . ?
C29 H29A 0.9500 . ?
C30 C31 1.409(12) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33C 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33A 0.9800 . ?
C34 N2 1.294(10) . ?
C34 H34A 0.9500 . ?
C35 C36 1.350(12) . ?
C35 C40 1.433(13) . ?
C35 N2 1.442(10) . ?
C36 C37 1.373(11) . ?
C36 C41 1.545(12) . ?
C37 C38 1.392(13) . ?
C37 C42 1.535(15) . ?
C38 C39 1.350(16) . ?
C38 H38A 0.9500 . ?
C39 C40 1.400(13) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C53 1.383(11) . ?
C43 C44 1.400(11) . ?
C44 N3 1.349(10) . ?
C44 H44A 0.9500 . ?
C45 C50 1.388(12) . ?
C45 C46 1.397(14) . ?
C45 N3 1.405(11) . ?
C46 C47 1.385(12) . ?
C46 C51 1.540(12) . ?
C47 C48 1.402(13) . ?
C47 C52 1.511(15) . ?
C48 C49 1.383(17) . ?
C48 H48A 0.9500 . ?
C49 C50 1.366(12) . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52C 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52A 0.9800 . ?
C53 N4 1.341(10) . ?
C53 H53A 0.9500 . ?
C54 C55 1.361(13) . ?
C54 C59 1.395(14) . ?
C54 N4 1.423(10) . ?
C55 C56 1.431(12) . ?
C55 C60 1.453(15) . ?
C56 C57 1.366(16) . ?
C56 C61 1.475(13) . ?
C57 C58 1.397(15) . ?
C57 H57A 0.9500 . ?
C58 C59 1.401(13) . ?
C58 H58A 0.9500 . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61C 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61A 0.9800 . ?
C62 O2 1.446(11) . ?
C62 C63 1.520(12) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.552(12) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.518(10) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 O2 1.451(11) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 O3 1.421(11) . ?
C66 C67 1.531(12) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.541(12) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.534(12) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 O3 1.478(12) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 O4 1.469(14) . ?
C70 C71 1.556(11) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.574(13) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.560(11) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 O4 1.437(12) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
Cl1 Fe1 2.265(3) . ?
Cl1 Li1 2.307(10) . ?
Cl2 Fe1 2.353(3) . ?
Cl2 Fe2 2.375(3) . ?
Cl3 Fe2 2.267(3) . ?
Fe1 N1 1.985(7) . ?
Fe1 N2 2.009(7) . ?
Fe2 N3 1.961(7) . ?
Fe2 N4 2.032(7) . ?
Li1 O3 2.087(10) . ?
Li1 O2 2.093(10) . ?
Li1 O4 2.095(12) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 176.6(8) . . . . ?
C6 C1 C2 C3 1.8(15) . . . . ?
O1 C1 C2 C43 -12.2(14) . . . . ?
C6 C1 C2 C43 173.0(9) . . . . ?
C1 C2 C3 C4 -1.9(15) . . . . ?
C43 C2 C3 C4 -173.3(9) . . . . ?
C2 C3 C4 C5 2.6(14) . . . . ?
C2 C3 C4 C14 177.8(8) . . . . ?
C3 C4 C5 C6 -3.3(14) . . . . ?
C14 C4 C5 C6 -178.6(8) . . . . ?
C2 C1 C6 C5 -2.5(14) . . . . ?
O1 C1 C6 C5 -177.0(8) . . . . ?
C2 C1 C6 C7 -178.2(9) . . . . ?
O1 C1 C6 C7 7.2(14) . . . . ?
C4 C5 C6 C1 3.3(14) . . . . ?
C4 C5 C6 C7 179.2(8) . . . . ?
C1 C6 C7 C19 113.6(10) . . . . ?
C5 C6 C7 C19 -62.2(10) . . . . ?
C1 C6 C7 C8 -6.7(12) . . . . ?
C5 C6 C7 C8 177.6(8) . . . . ?
C1 C6 C7 C18 -123.8(9) . . . . ?
C5 C6 C7 C18 60.4(11) . . . . ?
C19 C7 C8 C13 -119.7(9) . . . . ?
C6 C7 C8 C13 1.0(12) . . . . ?
C18 C7 C8 C13 117.7(9) . . . . ?
C19 C7 C8 C9 61.1(11) . . . . ?
C6 C7 C8 C9 -178.2(8) . . . . ?
C18 C7 C8 C9 -61.5(10) . . . . ?
C13 C8 C9 C10 -2.1(14) . . . . ?
C7 C8 C9 C10 177.1(9) . . . . ?
C8 C9 C10 C11 0.0(17) . . . . ?
C8 C9 C10 C20 -179.0(9) . . . . ?
C9 C10 C11 C12 0.0(17) . . . . ?
C20 C10 C11 C12 178.9(9) . . . . ?
C10 C11 C12 C13 2.1(15) . . . . ?
C10 C11 C12 C24 -174.2(10) . . . . ?
C9 C8 C13 O1 -176.2(8) . . . . ?
C7 C8 C13 O1 4.6(14) . . . . ?
C9 C8 C13 C12 4.5(14) . . . . ?
C7 C8 C13 C12 -174.8(8) . . . . ?
C11 C12 C13 O1 176.2(8) . . . . ?
C24 C12 C13 O1 -7.6(12) . . . . ?
C11 C12 C13 C8 -4.4(14) . . . . ?
C24 C12 C13 C8 171.8(8) . . . . ?
C3 C4 C14 C17 -110.8(9) . . . . ?
C5 C4 C14 C17 64.2(11) . . . . ?
C3 C4 C14 C15 8.5(12) . . . . ?
C5 C4 C14 C15 -176.5(9) . . . . ?
C3 C4 C14 C16 127.4(9) . . . . ?
C5 C4 C14 C16 -57.6(10) . . . . ?
C11 C10 C20 C22 119.9(11) . . . . ?
C9 C10 C20 C22 -61.1(12) . . . . ?
C11 C10 C20 C23 -2.3(15) . . . . ?
C9 C10 C20 C23 176.7(10) . . . . ?
C11 C10 C20 C21 -120.9(11) . . . . ?
C9 C10 C20 C21 58.1(13) . . . . ?
C11 C12 C24 C25 -48.1(13) . . . . ?
C13 C12 C24 C25 135.9(9) . . . . ?
C11 C12 C24 C34 122.4(9) . . . . ?
C13 C12 C24 C34 -53.6(13) . . . . ?
C34 C24 C25 N1 6.1(15) . . . . ?
C12 C24 C25 N1 176.1(9) . . . . ?
C31 C26 C27 C28 1.2(15) . . . . ?
N1 C26 C27 C28 -176.6(9) . . . . ?
C31 C26 C27 C32 -179.3(9) . . . . ?
N1 C26 C27 C32 2.9(14) . . . . ?
C26 C27 C28 C29 0.7(15) . . . . ?
C32 C27 C28 C29 -178.8(9) . . . . ?
C26 C27 C28 C33 -179.7(10) . . . . ?
C32 C27 C28 C33 0.8(16) . . . . ?
C27 C28 C29 C30 -3.6(16) . . . . ?
C33 C28 C29 C30 176.8(11) . . . . ?
C28 C29 C30 C31 4.6(17) . . . . ?
C27 C26 C31 C30 -0.4(15) . . . . ?
N1 C26 C31 C30 177.5(9) . . . . ?
C29 C30 C31 C26 -2.5(16) . . . . ?
C25 C24 C34 N2 -3.4(16) . . . . ?
C12 C24 C34 N2 -173.5(10) . . . . ?
C40 C35 C36 C37 -4.9(12) . . . . ?
N2 C35 C36 C37 173.7(8) . . . . ?
C40 C35 C36 C41 179.5(8) . . . . ?
N2 C35 C36 C41 -2.0(12) . . . . ?
C35 C36 C37 C38 2.5(13) . . . . ?
C41 C36 C37 C38 177.9(8) . . . . ?
C35 C36 C37 C42 -173.9(8) . . . . ?
C41 C36 C37 C42 1.5(13) . . . . ?
C36 C37 C38 C39 -0.3(14) . . . . ?
C42 C37 C38 C39 176.2(9) . . . . ?
C37 C38 C39 C40 0.7(15) . . . . ?
C38 C39 C40 C35 -3.2(15) . . . . ?
C36 C35 C40 C39 5.2(13) . . . . ?
N2 C35 C40 C39 -173.4(8) . . . . ?
C1 C2 C43 C53 134.0(10) . . . . ?
C3 C2 C43 C53 -54.9(14) . . . . ?
C1 C2 C43 C44 -46.0(15) . . . . ?
C3 C2 C43 C44 125.1(10) . . . . ?
C53 C43 C44 N3 3.7(17) . . . . ?
C2 C43 C44 N3 -176.2(10) . . . . ?
C50 C45 C46 C47 0.3(12) . . . . ?
N3 C45 C46 C47 -178.5(7) . . . . ?
C50 C45 C46 C51 -177.7(8) . . . . ?
N3 C45 C46 C51 3.4(12) . . . . ?
C45 C46 C47 C48 -0.1(12) . . . . ?
C51 C46 C47 C48 177.9(8) . . . . ?
C45 C46 C47 C52 179.2(8) . . . . ?
C51 C46 C47 C52 -2.7(12) . . . . ?
C46 C47 C48 C49 -0.4(13) . . . . ?
C52 C47 C48 C49 -179.8(9) . . . . ?
C47 C48 C49 C50 0.8(14) . . . . ?
C48 C49 C50 C45 -0.7(15) . . . . ?
C46 C45 C50 C49 0.1(13) . . . . ?
N3 C45 C50 C49 178.9(8) . . . . ?
C44 C43 C53 N4 2.2(17) . . . . ?
C2 C43 C53 N4 -177.9(10) . . . . ?
C59 C54 C55 C56 0.7(15) . . . . ?
N4 C54 C55 C56 -179.4(9) . . . . ?
C59 C54 C55 C60 -173.3(10) . . . . ?
N4 C54 C55 C60 6.6(15) . . . . ?
C54 C55 C56 C57 2.1(15) . . . . ?
C60 C55 C56 C57 176.3(10) . . . . ?
C54 C55 C56 C61 179.3(10) . . . . ?
C60 C55 C56 C61 -6.5(15) . . . . ?
C55 C56 C57 C58 -1.4(17) . . . . ?
C61 C56 C57 C58 -178.8(11) . . . . ?
C56 C57 C58 C59 -2.0(17) . . . . ?
C55 C54 C59 C58 -4.3(16) . . . . ?
N4 C54 C59 C58 175.8(9) . . . . ?
C57 C58 C59 C54 4.8(16) . . . . ?
O2 C62 C63 C64 11.1(10) . . . . ?
C62 C63 C64 C65 -11.7(10) . . . . ?
C63 C64 C65 O2 7.9(9) . . . . ?
O3 C66 C67 C68 4.5(11) . . . . ?
C66 C67 C68 C69 -13.0(11) . . . . ?
C67 C68 C69 O3 16.2(11) . . . . ?
O4 C70 C71 C72 -28.1(13) . . . . ?
C70 C71 C72 C73 0.8(16) . . . . ?
C71 C72 C73 O4 27.5(18) . . . . ?
Li1 Cl1 Fe1 N1 -6.0(6) . . . . ?
Li1 Cl1 Fe1 N2 -117.3(6) . . . . ?
Li1 Cl1 Fe1 Cl2 122.0(5) . . . . ?
Fe2 Cl2 Fe1 N1 -72.4(3) . . . . ?
Fe2 Cl2 Fe1 N2 29.8(3) . . . . ?
Fe2 Cl2 Fe1 Cl1 160.11(15) . . . . ?
Fe1 Cl2 Fe2 N3 44.7(3) . . . . ?
Fe1 Cl2 Fe2 N4 -57.7(3) . . . . ?
Fe1 Cl2 Fe2 Cl3 169.85(16) . . . . ?
Fe1 Cl1 Li1 O3 -52.1(7) . . . . ?
Fe1 Cl1 Li1 O2 -176.2(4) . . . . ?
Fe1 Cl1 Li1 O4 70.2(7) . . . . ?
C24 C25 N1 C26 -174.9(9) . . . . ?
C24 C25 N1 Fe1 5.6(14) . . . . ?
C31 C26 N1 C25 -116.6(10) . . . . ?
C27 C26 N1 C25 61.2(13) . . . . ?
C31 C26 N1 Fe1 63.0(11) . . . . ?
C27 C26 N1 Fe1 -119.2(9) . . . . ?
N2 Fe1 N1 C25 -13.8(9) . . . . ?
Cl1 Fe1 N1 C25 -142.0(8) . . . . ?
Cl2 Fe1 N1 C25 97.8(8) . . . . ?
N2 Fe1 N1 C26 166.7(7) . . . . ?
Cl1 Fe1 N1 C26 38.5(8) . . . . ?
Cl2 Fe1 N1 C26 -81.7(7) . . . . ?
C24 C34 N2 C35 168.8(9) . . . . ?
C24 C34 N2 Fe1 -10.1(14) . . . . ?
C36 C35 N2 C34 -88.5(11) . . . . ?
C40 C35 N2 C34 90.0(10) . . . . ?
C36 C35 N2 Fe1 90.3(9) . . . . ?
C40 C35 N2 Fe1 -91.2(9) . . . . ?
N1 Fe1 N2 C34 15.1(8) . . . . ?
Cl1 Fe1 N2 C34 138.3(7) . . . . ?
Cl2 Fe1 N2 C34 -104.0(7) . . . . ?
N1 Fe1 N2 C35 -163.6(7) . . . . ?
Cl1 Fe1 N2 C35 -40.5(8) . . . . ?
Cl2 Fe1 N2 C35 77.2(7) . . . . ?
C43 C44 N3 C45 172.3(10) . . . . ?
C43 C44 N3 Fe2 -14.9(15) . . . . ?
C50 C45 N3 C44 80.4(11) . . . . ?
C46 C45 N3 C44 -100.8(10) . . . . ?
C50 C45 N3 Fe2 -92.7(9) . . . . ?
C46 C45 N3 Fe2 86.1(10) . . . . ?
N4 Fe2 N3 C44 15.4(8) . . . . ?
Cl3 Fe2 N3 C44 139.7(7) . . . . ?
Cl2 Fe2 N3 C44 -105.0(7) . . . . ?
N4 Fe2 N3 C45 -172.2(7) . . . . ?
Cl3 Fe2 N3 C45 -47.9(8) . . . . ?
Cl2 Fe2 N3 C45 67.5(7) . . . . ?
C43 C53 N4 C54 -177.6(10) . . . . ?
C43 C53 N4 Fe2 3.9(14) . . . . ?
C55 C54 N4 C53 51.7(14) . . . . ?
C59 C54 N4 C53 -128.3(10) . . . . ?
C55 C54 N4 Fe2 -129.7(8) . . . . ?
C59 C54 N4 Fe2 50.3(11) . . . . ?
N3 Fe2 N4 C53 -10.4(8) . . . . ?
Cl3 Fe2 N4 C53 -134.5(7) . . . . ?
Cl2 Fe2 N4 C53 100.4(8) . . . . ?
N3 Fe2 N4 C54 171.0(7) . . . . ?
Cl3 Fe2 N4 C54 46.9(8) . . . . ?
Cl2 Fe2 N4 C54 -78.2(7) . . . . ?
C2 C1 O1 C13 -176.0(9) . . . . ?
C6 C1 O1 C13 -1.2(13) . . . . ?
C8 C13 O1 C1 -4.7(13) . . . . ?
C12 C13 O1 C1 174.7(8) . . . . ?
C63 C62 O2 C65 -6.5(11) . . . . ?
C63 C62 O2 Li1 138.5(7) . . . . ?
C64 C65 O2 C62 -1.0(10) . . . . ?
C64 C65 O2 Li1 -143.4(7) . . . . ?
O3 Li1 O2 C62 -52.9(9) . . . . ?
O4 Li1 O2 C62 -174.4(6) . . . . ?
Cl1 Li1 O2 C62 64.1(7) . . . . ?
O3 Li1 O2 C65 88.8(8) . . . . ?
O4 Li1 O2 C65 -32.7(9) . . . . ?
Cl1 Li1 O2 C65 -154.1(6) . . . . ?
C67 C66 O3 C69 6.3(12) . . . . ?
C67 C66 O3 Li1 161.6(7) . . . . ?
C68 C69 O3 C66 -14.4(12) . . . . ?
C68 C69 O3 Li1 -171.1(7) . . . . ?
O2 Li1 O3 C66 -78.0(9) . . . . ?
O4 Li1 O3 C66 37.2(10) . . . . ?
Cl1 Li1 O3 C66 160.6(7) . . . . ?
O2 Li1 O3 C69 76.2(10) . . . . ?
O4 Li1 O3 C69 -168.6(8) . . . . ?
Cl1 Li1 O3 C69 -45.2(9) . . . . ?
C72 C73 O4 C70 -46.4(16) . . . . ?
C72 C73 O4 Li1 104.9(13) . . . . ?
C71 C70 O4 C73 46.8(12) . . . . ?
C71 C70 O4 Li1 -83.8(13) . . . . ?
O3 Li1 O4 C73 68.3(8) . . . . ?
O2 Li1 O4 C73 -168.2(6) . . . . ?
Cl1 Li1 O4 C73 -48.7(7) . . . . ?
O3 Li1 O4 C70 -161.1(10) . . . . ?
O2 Li1 O4 C70 -37.7(13) . . . . ?
Cl1 Li1 O4 C70 81.8(12) . . . . ?
