#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/74/4107424.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_4107424
loop_
_publ_author_name
'Alois Fürstner'
'Keisuke Majima'
'Rubén Martín'
'Helga Krause'
'Egmont Kattnig'
'Richard Goddard'
'Christian W. Lehmann'
_publ_section_title
;
 A Cheap Metal for a "Noble" Task: Preparative and Mechanistic Aspects of
 Cycloisomerization and Cycloaddition Reactions Catalyzed by Low-Valent
 Iron Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1992
_journal_page_last               2004
_journal_paper_doi               10.1021/ja0777180
_journal_volume                  130
_journal_year                    2008
_chemical_absolute_configuration unk
_chemical_compound_source        toluene
_chemical_formula_moiety         'C13 H17 Fe 1-, Li 1+, C4 H10 O2'
_chemical_formula_sum            'C17 H27 Fe Li O2'
_chemical_formula_weight         326.18
_chemical_name_systematic
; 
 dimethyloxyethylene-lithium-cyclooctadiene-cyclopentadienyl-ferrate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                MJM-MC-192-01
_audit_creation_date             2007-08-15
_cell_angle_alpha                90.0
_cell_angle_beta                 118.19
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   18.9769(3)
_cell_length_b                   24.3810(3)
_cell_length_c                   15.8073(2)
_cell_measurement_reflns_used    175591
_cell_measurement_temperature    100
_cell_measurement_theta_max      36.32
_cell_measurement_theta_min      2.91
_cell_volume                     6446.15(15)
_computing_cell_refinement       'Denzo / Scalepack (Otwinowski 1997)'
_computing_data_collection       'Collect software (Nonius, 1998)'
_computing_data_reduction        'Denzo / Scalepack (Otwinowski 1997)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 18.18
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD ω-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '0.3 mm focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            114161
_diffrn_reflns_theta_full        36.34
_diffrn_reflns_theta_max         36.34
_diffrn_reflns_theta_min         5.13
_diffrn_standards_decay_%        0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.4120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker AXS (2004)'
_exptl_crystal_colour            brown-orange
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.628
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.163
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.353(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         30999
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0431
_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)+(0.0568P)²+3.3697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                26415
_reflns_number_total             30999
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja0777180-file003.cif
_cod_data_source_block           5957
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (126 times).

'_geom_angle_publ_flag' value 'Y'
changed to 'y' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (412
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        6446.39(15)
_cod_original_sg_symbol_Hall     'c -2yc'
_cod_database_code               4107424
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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
C1 C 0.17144(19) 0.99779(12) 0.7067(2) 0.0236(5) Uani 1 1 d .
H1 H 0.1629 0.9662 0.7390 0.028 Uiso 1 1 calc R
C2 C 0.24260(15) 0.99511(9) 0.69615(19) 0.0213(4) Uani 1 1 d .
H2 H 0.2743 0.9618 0.7229 0.026 Uiso 1 1 calc R
C3 C 0.29246(14) 1.04582(9) 0.70445(17) 0.0246(4) Uani 1 1 d .
H3A H 0.3380 1.0354 0.6958 0.030 Uiso 1 1 calc R
H3B H 0.3125 1.0616 0.7680 0.030 Uiso 1 1 calc R
C4 C 0.24216(16) 1.08872(10) 0.6285(2) 0.0254(5) Uani 1 1 d .
H4A H 0.2249 1.1169 0.6579 0.031 Uiso 1 1 calc R
H4B H 0.2746 1.1060 0.6035 0.031 Uiso 1 1 calc R
C5 C 0.16956(18) 1.06206(10) 0.5468(2) 0.0198(4) Uani 1 1 d .
H5 H 0.1655 1.0685 0.4835 0.024 Uiso 1 1 calc R
C6 C 0.09457(16) 1.05869(9) 0.54574(18) 0.0195(4) Uani 1 1 d .
H6 H 0.0483 1.0635 0.4822 0.023 Uiso 1 1 calc R
C7 C 0.08304(14) 1.08078(9) 0.62876(17) 0.0270(4) Uani 1 1 d .
H7A H 0.0283 1.0744 0.6157 0.032 Uiso 1 1 calc R
H7B H 0.0926 1.1200 0.6346 0.032 Uiso 1 1 calc R
C8 C 0.14122(19) 1.05228(12) 0.7243(2) 0.0293(5) Uani 1 1 d .
H8A H 0.1864 1.0763 0.7607 0.035 Uiso 1 1 calc R
H8B H 0.1140 1.0460 0.7622 0.035 Uiso 1 1 calc R
C9 C 0.05605(17) 0.92918(10) 0.4857(2) 0.0221(4) Uani 1 1 d .
H9 H 0.0016 0.9286 0.4777 0.026 Uiso 1 1 calc R
C10 C 0.12382(17) 0.89911(9) 0.5554(2) 0.0256(5) Uani 1 1 d .
H10 H 0.1244 0.8751 0.6053 0.031 Uiso 1 1 calc R
C11 C 0.18964(18) 0.90999(10) 0.5384(2) 0.0273(5) Uani 1 1 d .
H11 H 0.2438 0.8953 0.5760 0.033 Uiso 1 1 calc R
C12 C 0.16525(18) 0.94597(12) 0.4611(2) 0.0258(5) Uani 1 1 d .
H12 H 0.1988 0.9600 0.4342 0.031 Uiso 1 1 calc R
C13 C 0.08314(18) 0.95880(11) 0.4279(2) 0.0217(4) Uani 1 1 d .
H13 H 0.0501 0.9822 0.3729 0.026 Uiso 1 1 calc R
C14 C -0.07466(18) 0.93859(12) 0.6710(2) 0.0218(5) Uani 1 1 d .
H14A H -0.0862 0.9392 0.7246 0.026 Uiso 1 1 calc R
H14B H -0.0970 0.9054 0.6343 0.026 Uiso 1 1 calc R
C15 C -0.10963(12) 0.98834(9) 0.60866(16) 0.0247(3) Uani 1 1 d .
H15A H -0.1676 0.9866 0.5762 0.030 Uiso 1 1 calc R
H15B H -0.0931 1.0215 0.6471 0.030 Uiso 1 1 calc R
C16 C 0.0502(2) 0.89508(13) 0.7662(2) 0.0277(5) Uani 1 1 d .
H16A H 0.1065 0.8978 0.7874 0.042 Uiso 1 1 calc R
H16B H 0.0301 0.8615 0.7314 0.042 Uiso 1 1 calc R
H16C H 0.0409 0.8955 0.8209 0.042 Uiso 1 1 calc R
C17 C -0.12425(15) 1.02443(11) 0.46123(18) 0.0358(5) Uani 1 1 d .
H17A H -0.1023 1.0228 0.4176 0.054 Uiso 1 1 calc R
H17B H -0.1204 1.0613 0.4845 0.054 Uiso 1 1 calc R
H17C H -0.1794 1.0135 0.4285 0.054 Uiso 1 1 calc R
C18 C 0.16829(18) 0.50448(10) 0.71132(19) 0.0190(4) Uani 1 1 d .
H18 H 0.1649 0.4711 0.7438 0.023 Uiso 1 1 calc R
C19 C 0.23904(15) 0.50854(9) 0.70000(18) 0.0195(4) Uani 1 1 d .
H19 H 0.2760 0.4776 0.7265 0.023 Uiso 1 1 calc R
C20 C 0.27981(13) 0.56418(9) 0.70916(16) 0.0229(4) Uani 1 1 d .
H20A H 0.3371 0.5589 0.7367 0.027 Uiso 1 1 calc R
H20B H 0.2699 0.5877 0.7519 0.027 Uiso 1 1 calc R
C21 C 0.24802(14) 0.59193(9) 0.61058(16) 0.0211(4) Uani 1 1 d .
H21A H 0.2440 0.6312 0.6174 0.025 Uiso 1 1 calc R
H21B H 0.2850 0.5857 0.5853 0.025 Uiso 1 1 calc R
C22 C 0.16676(17) 0.56927(10) 0.5415(2) 0.0197(4) Uani 1 1 d .
H22 H 0.1538 0.5736 0.4740 0.024 Uiso 1 1 calc R
C23 C 0.09828(15) 0.57054(9) 0.55579(18) 0.0190(4) Uani 1 1 d .
H23 H 0.0473 0.5764 0.4976 0.023 Uiso 1 1 calc R
C24 C 0.10454(13) 0.59733(8) 0.64772(15) 0.0229(3) Uani 1 1 d .
H24A H 0.0530 0.6125 0.6342 0.027 Uiso 1 1 calc R
H24B H 0.1429 0.6272 0.6674 0.027 Uiso 1 1 calc R
C25 C 0.13101(18) 0.55521(11) 0.7304(2) 0.0233(4) Uani 1 1 d .
H25A H 0.1695 0.5722 0.7899 0.028 Uiso 1 1 calc R
H25B H 0.0850 0.5444 0.7377 0.028 Uiso 1 1 calc R
C26 C 0.05127(18) 0.43913(10) 0.4903(2) 0.0234(5) Uani 1 1 d .
H26 H -0.0035 0.4397 0.4812 0.028 Uiso 1 1 calc R
C27 C 0.11798(18) 0.40916(10) 0.5619(2) 0.0258(5) Uani 1 1 d .
H27 H 0.1172 0.3862 0.6124 0.031 Uiso 1 1 calc R
C28 C 0.18475(19) 0.41821(11) 0.5470(2) 0.0291(5) Uani 1 1 d .
H28 H 0.2383 0.4029 0.5862 0.035 Uiso 1 1 calc R
C29 C 0.1628(2) 0.45318(13) 0.4689(2) 0.0304(6) Uani 1 1 d .
H29 H 0.1976 0.4658 0.4427 0.036 Uiso 1 1 calc R
C30 C 0.0808(2) 0.46696(11) 0.4331(2) 0.0259(5) Uani 1 1 d .
H30 H 0.0491 0.4901 0.3771 0.031 Uiso 1 1 calc R
C31 C -0.07875(19) 0.43633(12) 0.6613(3) 0.0255(5) Uani 1 1 d .
H31A H -0.0796 0.4568 0.7134 0.031 Uiso 1 1 calc R
H31B H -0.1027 0.4007 0.6577 0.031 Uiso 1 1 calc R
C32 C -0.12445(12) 0.46634(8) 0.56921(16) 0.0250(4) Uani 1 1 d .
H32A H -0.1344 0.4426 0.5155 0.030 Uiso 1 1 calc R
H32B H -0.1755 0.4784 0.5627 0.030 Uiso 1 1 calc R
C33 C 0.0455(2) 0.39351(12) 0.7559(2) 0.0284(6) Uani 1 1 d .
H33A H 0.0990 0.3900 0.7649 0.043 Uiso 1 1 calc R
H33B H 0.0202 0.3582 0.7419 0.043 Uiso 1 1 calc R
H33C H 0.0471 0.4078 0.8134 0.043 Uiso 1 1 calc R
C34 C -0.12166(15) 0.54715(11) 0.4874(2) 0.0393(6) Uani 1 1 d .
H34A H -0.0892 0.5779 0.4896 0.059 Uiso 1 1 calc R
H34B H -0.1694 0.5601 0.4875 0.059 Uiso 1 1 calc R
H34C H -0.1357 0.5264 0.4301 0.059 Uiso 1 1 calc R
C35 C 0.40612(16) 0.19099(9) 0.44690(19) 0.0201(4) Uani 1 1 d .
H35 H 0.4542 0.1857 0.5086 0.024 Uiso 1 1 calc R
C36 C 0.33218(17) 0.18639(10) 0.4515(2) 0.0192(4) Uani 1 1 d .
H36 H 0.3387 0.1782 0.5155 0.023 Uiso 1 1 calc R
C37 C 0.25824(14) 0.16026(9) 0.36841(17) 0.0219(4) Uani 1 1 d .
H37A H 0.2750 0.1332 0.3366 0.026 Uiso 1 1 calc R
H37B H 0.2268 0.1417 0.3935 0.026 Uiso 1 1 calc R
C38 C 0.20688(13) 0.20414(9) 0.29584(16) 0.0235(4) Uani 1 1 d .
H38A H 0.1856 0.1895 0.2313 0.028 Uiso 1 1 calc R
H38B H 0.1621 0.2135 0.3067 0.028 Uiso 1 1 calc R
C39 C 0.25527(15) 0.25543(9) 0.30464(18) 0.0211(4) Uani 1 1 d .
H39 H 0.2230 0.2888 0.2807 0.025 Uiso 1 1 calc R
C40 C 0.32603(17) 0.25480(10) 0.29190(19) 0.0214(5) Uani 1 1 d .
H40 H 0.3335 0.2874 0.2608 0.026 Uiso 1 1 calc R
C41 C 0.35539(18) 0.20055(12) 0.2691(2) 0.0283(5) Uani 1 1 d .
H41A H 0.3099 0.1770 0.2322 0.034 Uiso 1 1 calc R
H41B H 0.3816 0.2081 0.2305 0.034 Uiso 1 1 calc R
C42 C 0.41382(14) 0.17094(9) 0.36123(17) 0.0273(4) Uani 1 1 d .
H42A H 0.4034 0.1318 0.3535 0.033 Uiso 1 1 calc R
H42B H 0.4681 0.1770 0.3724 0.033 Uiso 1 1 calc R
C43 C 0.44389(16) 0.31913(10) 0.5171(2) 0.0206(4) Uani 1 1 d .
H43 H 0.4981 0.3201 0.5243 0.025 Uiso 1 1 calc R
C44 C 0.41816(18) 0.28784(11) 0.5737(2) 0.0221(5) Uani 1 1 d .
H44 H 0.4518 0.2637 0.6273 0.027 Uiso 1 1 calc R
C45 C 0.33538(18) 0.29955(12) 0.5413(2) 0.0233(5) Uani 1 1 d .
H45 H 0.3021 0.2844 0.5678 0.028 Uiso 1 1 calc R
C46 C 0.31053(17) 0.33770(10) 0.4648(2) 0.0266(5) Uani 1 1 d .
H46 H 0.2566 0.3528 0.4281 0.032 Uiso 1 1 calc R
C47 C 0.37718(16) 0.35005(9) 0.45039(19) 0.0242(5) Uani 1 1 d .
H47 H 0.3770 0.3752 0.4019 0.029 Uiso 1 1 calc R
C48 C 0.61125(12) 0.26016(9) 0.39793(17) 0.0271(4) Uani 1 1 d .
H48A H 0.5958 0.2265 0.3610 0.032 Uiso 1 1 calc R
H48B H 0.6692 0.2622 0.4319 0.032 Uiso 1 1 calc R
C49 C 0.57719(19) 0.30897(12) 0.3326(2) 0.0235(5) Uani 1 1 d .
H49A H 0.5985 0.3427 0.3680 0.028 Uiso 1 1 calc R
H49B H 0.5908 0.3073 0.2807 0.028 Uiso 1 1 calc R
C50 C 0.62102(14) 0.22465(10) 0.54296(19) 0.0359(5) Uani 1 1 d .
H50A H 0.5977 0.2271 0.5851 0.054 Uiso 1 1 calc R
H50B H 0.6765 0.2345 0.5773 0.054 Uiso 1 1 calc R
H50C H 0.6162 0.1878 0.5195 0.054 Uiso 1 1 calc R
C51 C 0.4539(2) 0.35151(12) 0.2316(2) 0.0271(5) Uani 1 1 d .
H51A H 0.3972 0.3491 0.2076 0.041 Uiso 1 1 calc R
H51B H 0.4658 0.3500 0.1789 0.041 Uiso 1 1 calc R
H51C H 0.4732 0.3855 0.2654 0.041 Uiso 1 1 calc R
C52 C 0.39953(16) 0.31933(9) 0.94794(19) 0.0206(4) Uani 1 1 d .
H52 H 0.4494 0.3244 1.0078 0.025 Uiso 1 1 calc R
C53 C 0.32854(18) 0.31647(11) 0.9588(2) 0.0198(4) Uani 1 1 d .
H53 H 0.3385 0.3198 1.0253 0.024 Uiso 1 1 calc R
C54 C 0.24943(16) 0.34075(10) 0.8854(2) 0.0298(6) Uani 1 1 d .
H54A H 0.2566 0.3794 0.8773 0.036 Uiso 1 1 calc R
H54B H 0.2107 0.3375 0.9087 0.036 Uiso 1 1 calc R
C55 C 0.21744(14) 0.31189(10) 0.78840(17) 0.0273(4) Uani 1 1 d .
H55A H 0.1608 0.3048 0.7633 0.033 Uiso 1 1 calc R
H55B H 0.2240 0.3358 0.7435 0.033 Uiso 1 1 calc R
C56 C 0.26064(15) 0.25783(9) 0.79644(18) 0.0206(4) Uani 1 1 d .
H56 H 0.2251 0.2265 0.7669 0.025 Uiso 1 1 calc R
C57 C 0.33375(17) 0.25632(10) 0.78951(19) 0.0191(4) Uani 1 1 d .
H57 H 0.3397 0.2242 0.7562 0.023 Uiso 1 1 calc R
C58 C 0.37072(17) 0.30931(10) 0.77596(19) 0.0227(4) Uani 1 1 d .
H58A H 0.4166 0.3002 0.7672 0.027 Uiso 1 1 calc R
H58B H 0.3319 0.3278 0.7184 0.027 Uiso 1 1 calc R
C59 C 0.39673(16) 0.34774(9) 0.86089(17) 0.0293(4) Uani 1 1 d .
H59A H 0.3598 0.3784 0.8429 0.035 Uiso 1 1 calc R
H59B H 0.4493 0.3622 0.8776 0.035 Uiso 1 1 calc R
C60 C 0.44420(19) 0.18658(11) 1.0047(2) 0.0260(5) Uani 1 1 d .
H60 H 0.4989 0.1873 1.0134 0.031 Uiso 1 1 calc R
C61 C 0.4170(2) 0.21305(12) 1.0642(2) 0.0252(5) Uani 1 1 d .
H61 H 0.4497 0.2351 1.1213 0.030 Uiso 1 1 calc R
C62 C 0.33409(19) 0.20016(12) 1.0283(2) 0.0248(5) Uani 1 1 d .
H62 H 0.2999 0.2125 1.0556 0.030 Uiso 1 1 calc R
C63 C 0.3103(2) 0.16592(11) 0.9463(2) 0.0268(5) Uani 1 1 d .
H63 H 0.2566 0.1510 0.9064 0.032 Uiso 1 1 calc R
C64 C 0.37850(19) 0.15765(10) 0.9321(2) 0.0279(5) Uani 1 1 d .
H64 H 0.3797 0.1357 0.8808 0.034 Uiso 1 1 calc R
C65 C 0.62204(12) 0.21465(8) 0.92745(16) 0.0249(3) Uani 1 1 d .
H65A H 0.6321 0.1909 0.9812 0.030 Uiso 1 1 calc R
H65B H 0.6730 0.2263 0.9333 0.030 Uiso 1 1 calc R
C66 C 0.57483(19) 0.18458(12) 0.8346(2) 0.0245(5) Uani 1 1 d .
H66A H 0.5745 0.2052 0.7819 0.029 Uiso 1 1 calc R
H66B H 0.5986 0.1490 0.8372 0.029 Uiso 1 1 calc R
C67 C 0.62180(17) 0.29652(11) 1.0074(2) 0.0389(6) Uani 1 1 d .
H67A H 0.5897 0.3274 1.0055 0.058 Uiso 1 1 calc R
H67B H 0.6684 0.3092 1.0043 0.058 Uiso 1 1 calc R
H67C H 0.6378 0.2766 1.0661 0.058 Uiso 1 1 calc R
C68 C 0.4496(2) 0.14232(12) 0.7419(2) 0.0271(5) Uani 1 1 d .
H68A H 0.3964 0.1389 0.7340 0.041 Uiso 1 1 calc R
H68B H 0.4746 0.1069 0.7547 0.041 Uiso 1 1 calc R
H68C H 0.4472 0.1571 0.6843 0.041 Uiso 1 1 calc R
Fe1 Fe 0.146492(13) 0.984140(12) 0.568031(15) 0.01471(6) Uani 1 1 d .
Fe2 Fe 0.143405(13) 0.493596(13) 0.572470(15) 0.01519(6) Uani 1 1 d .
Fe3 Fe 0.353524(13) 0.264841(12) 0.431981(15) 0.01471(6) Uani 1 1 d .
Fe4 Fe 0.354080(14) 0.242058(13) 0.925598(16) 0.01567(6) Uani 1 1 d .
Li1 Li 0.0353(4) 0.9757(2) 0.6093(4) 0.0258(9) Uani 1 1 d .
Li2 Li 0.0328(4) 0.48800(19) 0.6153(4) 0.0252(10) Uani 1 1 d .
Li3 Li 0.4636(3) 0.2734(2) 0.3894(4) 0.0238(9) Uani 1 1 d .
Li4 Li 0.4646(4) 0.23639(19) 0.8825(4) 0.0239(9) Uani 1 1 d .
O1 O 0.00983(11) 0.94063(7) 0.70489(12) 0.0221(3) Uani 1 1 d .
O2 O -0.08038(9) 0.98810(7) 0.54066(12) 0.0255(3) Uani 1 1 d .
O3 O 0.00132(11) 0.42992(7) 0.67813(13) 0.0257(3) Uani 1 1 d .
O4 O -0.07753(9) 0.51279(5) 0.57022(12) 0.0241(3) Uani 1 1 d .
O5 O 0.58033(9) 0.26123(6) 0.46386(11) 0.0245(3) Uani 1 1 d .
O6 O 0.49211(10) 0.30690(7) 0.29524(12) 0.0225(3) Uani 1 1 d .
O7 O 0.57632(9) 0.26133(6) 0.92751(12) 0.0252(3) Uani 1 1 d .
O8 O 0.49501(10) 0.17811(7) 0.82021(13) 0.0245(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'
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'
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_publ_flag
C2 C1 C8 121.1(2) y
C2 C1 Fe1 67.80(16) y
C8 C1 Fe1 115.0(2) y
C2 C1 Li1 135.4(3) y
C8 C1 Li1 85.9(2) y
Fe1 C1 Li1 68.60(17) y
C1 C2 C3 122.1(2) y
C1 C2 Fe1 70.53(15) y
C3 C2 Fe1 115.29(16) y
C2 C3 C4 110.69(19) y
C5 C4 C3 110.61(19) y
C6 C5 C4 122.5(3) y
C6 C5 Fe1 69.59(14) y
C4 C5 Fe1 116.34(18) y
C5 C6 C7 121.3(2) y
C5 C6 Fe1 69.24(14) y
C7 C6 Fe1 115.10(16) y
C5 C6 Li1 128.7(2) y
C7 C6 Li1 72.15(17) y
Fe1 C6 Li1 61.28(13) y
C6 C7 C8 110.7(2) y
C6 C7 Li1 75.08(17) y
C8 C7 Li1 74.37(19) y
C1 C8 C7 111.6(2) y
C1 C8 Li1 60.11(19) y
C7 C8 Li1 72.23(18) y
C13 C9 C10 106.5(3) y
C13 C9 Fe1 68.70(15) y
C10 C9 Fe1 70.96(15) y
C13 C9 Li1 121.0(2) y
C10 C9 Li1 92.7(2) y
Fe1 C9 Li1 66.27(15) y
C11 C10 C9 108.0(3) y
C11 C10 Fe1 71.09(14) y
C9 C10 Fe1 68.89(13) y
C12 C11 C10 109.0(3) y
C12 C11 Fe1 69.81(15) y
C10 C11 Fe1 69.70(14) y
C11 C12 C13 108.3(3) y
C11 C12 Fe1 71.68(16) y
C13 C12 Fe1 68.15(15) y
C12 C13 C9 108.2(3) y
C12 C13 Fe1 71.78(17) y
C9 C13 Fe1 70.64(16) y
O1 C14 C15 106.6(2) y
O2 C15 C14 106.42(18) y
O2 C15 Li1 42.27(15) y
C14 C15 Li1 77.15(18) y
C19 C18 C25 121.1(2) y
C19 C18 Fe2 68.24(15) y
C25 C18 Fe2 115.24(18) y
C18 C19 C20 120.5(2) y
C18 C19 Fe2 70.04(15) y
C20 C19 Fe2 115.56(15) y
C19 C20 C21 110.77(18) y
C22 C21 C20 110.46(18) y
C23 C22 C21 125.1(2) y
C23 C22 Fe2 70.00(14) y
C21 C22 Fe2 115.23(18) y
C22 C23 C24 119.3(2) y
C22 C23 Fe2 68.81(14) y
C24 C23 Fe2 115.38(15) y
C23 C24 C25 111.31(17) y
C18 C25 C24 111.6(2) y
C27 C26 C30 106.0(3) y
C27 C26 Fe2 70.50(16) y
C30 C26 Fe2 68.34(16) y
C28 C27 C26 108.4(3) y
C28 C27 Fe2 70.71(15) y
C26 C27 Fe2 69.42(14) y
C29 C28 C27 109.1(3) y
C29 C28 Fe2 69.73(16) y
C27 C28 Fe2 70.15(14) y
C28 C29 C30 108.1(3) y
C28 C29 Fe2 71.50(17) y
C30 C29 Fe2 68.61(16) y
C29 C30 C26 108.4(3) y
C29 C30 Fe2 71.22(18) y
C26 C30 Fe2 70.99(16) y
O3 C31 C32 108.4(2) y
O4 C32 C31 107.77(18) y
C36 C35 C42 121.9(2) y
C36 C35 Fe3 68.67(14) y
C42 C35 Fe3 115.86(17) y
C36 C35 Li3 130.2(2) y
C42 C35 Li3 72.99(17) y
Fe3 C35 Li3 62.82(13) y
C35 C36 C37 120.5(2) y
C35 C36 Fe3 69.33(14) y
C37 C36 Fe3 115.65(17) y
C38 C37 C36 110.56(18) y
C39 C38 C37 111.26(17) y
C40 C39 C38 122.6(2) y
C40 C39 Fe3 70.00(14) y
C38 C39 Fe3 114.88(16) y
C39 C40 C41 120.1(2) y
C39 C40 Fe3 68.02(14) y
C41 C40 Fe3 114.93(18) y
C39 C40 Li3 135.8(2) y
C41 C40 Li3 84.7(2) y
Fe3 C40 Li3 68.36(16) y
C42 C41 C40 111.2(2) y
C42 C41 Li3 70.90(18) y
C40 C41 Li3 60.67(17) y
C35 C42 C41 111.49(19) y
C35 C42 Li3 73.75(17) y
C41 C42 Li3 75.76(19) y
C47 C43 C44 107.5(2) y
C47 C43 Fe3 71.60(15) y
C44 C43 Fe3 69.11(15) y
C47 C43 Li3 93.4(2) y
C44 C43 Li3 119.8(2) y
Fe3 C43 Li3 65.36(15) y
C43 C44 C45 108.1(3) y
C43 C44 Fe3 70.56(15) y
C45 C44 Fe3 71.07(16) y
C46 C45 C44 107.7(3) y
C46 C45 Fe3 71.35(16) y
C44 C45 Fe3 68.60(15) y
C45 C46 C47 108.3(3) y
C45 C46 Fe3 69.34(15) y
C47 C46 Fe3 70.30(14) y
C46 C47 C43 108.5(2) y
C46 C47 Fe3 70.54(14) y
C43 C47 Fe3 68.79(13) y
O5 C48 C49 107.26(18) y
O5 C48 Li3 43.15(14) y
C49 C48 Li3 77.12(18) y
O6 C49 C48 106.8(2) y
C53 C52 C59 119.8(2) y
C53 C52 Fe4 68.36(14) y
C59 C52 Fe4 115.78(16) y
C52 C53 C54 122.2(3) y
C52 C53 Fe4 69.97(14) y
C54 C53 Fe4 115.17(19) y
C53 C54 C55 111.6(2) y
C56 C55 C54 111.78(19) y
C57 C56 C55 120.9(2) y
C57 C56 Fe4 69.74(15) y
C55 C56 Fe4 115.56(17) y
C56 C57 C58 120.6(2) y
C56 C57 Fe4 68.40(15) y
C58 C57 Fe4 114.99(17) y
C59 C58 C57 112.1(2) y
C58 C59 C52 112.20(19) y
C64 C60 C61 107.8(3) y
C64 C60 Fe4 71.17(17) y
C61 C60 Fe4 69.49(16) y
C60 C61 C62 108.2(3) y
C60 C61 Fe4 70.24(17) y
C62 C61 Fe4 71.23(17) y
C63 C62 C61 107.9(3) y
C63 C62 Fe4 71.13(16) y
C61 C62 Fe4 68.53(16) y
C62 C63 C64 107.7(3) y
C62 C63 Fe4 69.43(16) y
C64 C63 Fe4 69.45(15) y
C60 C64 C63 108.5(3) y
C60 C64 Fe4 69.04(15) y
C63 C64 Fe4 70.98(15) y
O7 C65 C66 107.89(18) y
O8 C66 C65 107.9(2) y
C2 Fe1 C5 82.90(11) y
C2 Fe1 C6 101.11(10) y
C5 Fe1 C6 41.17(11) y
C2 Fe1 C1 41.67(12) y
C5 Fe1 C1 93.81(12) y
C6 Fe1 C1 83.51(11) y
C2 Fe1 C13 157.00(11) y
C5 Fe1 C13 99.61(12) y
C6 Fe1 C13 95.38(11) y
C1 Fe1 C13 158.25(12) y
C2 Fe1 C9 143.83(10) y
C5 Fe1 C9 133.15(12) y
C6 Fe1 C9 106.29(11) y
C1 Fe1 C9 118.81(12) y
C13 Fe1 C9 40.66(11) y
C2 Fe1 C12 116.94(12) y
C5 Fe1 C12 98.71(12) y
C6 Fe1 C12 120.84(11) y
C1 Fe1 C12 153.51(13) y
C13 Fe1 C12 40.07(12) y
C9 Fe1 C12 67.32(12) y
C2 Fe1 C10 105.97(10) y
C5 Fe1 C10 164.43(12) y
C6 Fe1 C10 143.96(10) y
C1 Fe1 C10 101.30(12) y
C13 Fe1 C10 67.19(11) y
C9 Fe1 C10 40.15(11) y
C12 Fe1 C10 65.95(12) y
C2 Fe1 C11 94.28(11) y
C5 Fe1 C11 129.01(12) y
C6 Fe1 C11 159.19(11) y
C1 Fe1 C11 117.21(12) y
C13 Fe1 C11 66.23(12) y
C9 Fe1 C11 66.67(11) y
C12 Fe1 C11 38.51(13) y
C10 Fe1 C11 39.20(12) y
C2 Fe1 Li1 103.01(16) y
C5 Fe1 Li1 113.49(14) y
C6 Fe1 Li1 73.51(14) y
C1 Fe1 Li1 61.82(16) y
C13 Fe1 Li1 96.95(16) y
C9 Fe1 Li1 63.95(15) y
C12 Fe1 Li1 131.27(15) y
C10 Fe1 Li1 77.52(14) y
C11 Fe1 Li1 116.67(14) y
C19 Fe2 C22 83.08(11) y
C19 Fe2 C23 95.08(9) y
C22 Fe2 C23 41.20(11) y
C19 Fe2 C18 41.72(12) y
C22 Fe2 C18 100.24(11) y
C23 Fe2 C18 83.57(10) y
C19 Fe2 C30 157.68(12) y
C22 Fe2 C30 96.38(12) y
C23 Fe2 C30 99.11(11) y
C18 Fe2 C30 157.17(12) y
C19 Fe2 C29 117.55(12) y
C22 Fe2 C29 95.80(12) y
C23 Fe2 C29 123.71(12) y
C18 Fe2 C29 150.65(13) y
C30 Fe2 C29 40.17(14) y
C19 Fe2 C26 146.46(11) y
C22 Fe2 C26 130.39(11) y
C23 Fe2 C26 109.23(11) y
C18 Fe2 C26 116.98(12) y
C30 Fe2 C26 40.67(12) y
C29 Fe2 C26 67.56(12) y
C19 Fe2 C27 108.77(10) y
C22 Fe2 C27 161.32(12) y
C23 Fe2 C27 145.96(11) y
C18 Fe2 C27 98.10(11) y
C30 Fe2 C27 67.08(12) y
C29 Fe2 C27 66.09(12) y
C26 Fe2 C27 40.09(11) y
C19 Fe2 C28 96.21(11) y
C22 Fe2 C28 127.45(13) y
C23 Fe2 C28 162.46(12) y
C18 Fe2 C28 113.69(12) y
C30 Fe2 C28 66.35(13) y
C29 Fe2 C28 38.76(14) y
C26 Fe2 C28 66.75(12) y
C27 Fe2 C28 39.14(12) y
C36 Fe3 C39 83.45(11) y
C36 Fe3 C35 42.00(11) y
C39 Fe3 C35 100.89(10) y
C36 Fe3 C40 94.92(11) y
C39 Fe3 C40 41.97(11) y
C35 Fe3 C40 83.01(11) y
C36 Fe3 C44 98.74(11) y
C39 Fe3 C44 156.21(11) y
C35 Fe3 C44 96.22(11) y
C40 Fe3 C44 158.58(11) y
C36 Fe3 C43 132.17(11) y
C39 Fe3 C43 144.34(10) y
C35 Fe3 C43 106.33(10) y
C40 Fe3 C43 119.31(11) y
C44 Fe3 C43 40.33(11) y
C36 Fe3 C45 97.74(11) y
C39 Fe3 C45 115.89(11) y
C35 Fe3 C45 121.97(11) y
C40 Fe3 C45 152.73(12) y
C44 Fe3 C45 40.34(12) y
C43 Fe3 C45 67.40(11) y
C36 Fe3 C47 163.47(11) y
C39 Fe3 C47 106.63(10) y
C35 Fe3 C47 143.02(10) y
C40 Fe3 C47 101.32(11) y
C44 Fe3 C47 66.71(11) y
C43 Fe3 C47 39.61(10) y
C45 Fe3 C47 66.21(11) y
C36 Fe3 C46 129.18(12) y
C39 Fe3 C46 93.37(10) y
C35 Fe3 C46 161.04(11) y
C40 Fe3 C46 115.90(12) y
C44 Fe3 C46 66.77(12) y
C43 Fe3 C46 66.62(11) y
C45 Fe3 C46 39.32(12) y
C47 Fe3 C46 39.17(11) y
C36 Fe3 Li3 112.17(14) y
C39 Fe3 Li3 103.82(16) y
C35 Fe3 Li3 70.99(14) y
C40 Fe3 Li3 62.10(16) y
C44 Fe3 Li3 97.30(16) y
C43 Fe3 Li3 65.18(15) y
C45 Fe3 Li3 132.54(15) y
C47 Fe3 Li3 78.71(14) y
C46 Fe3 Li3 117.75(14) y
C56 Fe4 C53 83.50(11) y
C56 Fe4 C57 41.86(11) y
C53 Fe4 C57 100.01(11) y
C56 Fe4 C52 95.60(10) y
C53 Fe4 C52 41.67(11) y
C57 Fe4 C52 82.98(10) y
C56 Fe4 C61 159.17(12) y
C53 Fe4 C61 96.99(12) y
C57 Fe4 C61 155.55(12) y
C52 Fe4 C61 98.52(12) y
C56 Fe4 C60 144.91(12) y
C53 Fe4 C60 131.53(12) y
C57 Fe4 C60 116.19(12) y
C52 Fe4 C60 109.79(12) y
C61 Fe4 C60 40.27(12) y
C56 Fe4 C62 118.94(11) y
C53 Fe4 C62 94.76(12) y
C57 Fe4 C62 152.95(12) y
C52 Fe4 C62 122.25(11) y
C61 Fe4 C62 40.24(13) y
C60 Fe4 C62 67.33(12) y
C56 Fe4 C64 107.78(11) y
C53 Fe4 C64 161.05(11) y
C57 Fe4 C64 98.44(11) y
C52 Fe4 C64 146.48(12) y
C61 Fe4 C64 66.98(12) y
C60 Fe4 C64 39.79(13) y
C62 Fe4 C64 66.55(11) y
C56 Fe4 C63 95.86(11) y
C53 Fe4 C63 126.06(12) y
C57 Fe4 C63 114.94(11) y
C52 Fe4 C63 161.68(11) y
C61 Fe4 C63 66.95(13) y
C60 Fe4 C63 66.91(12) y
C62 Fe4 C63 39.43(12) y
C64 Fe4 C63 39.57(12) y
O2 Li1 O1 82.9(2) y
O2 Li1 C1 157.0(3) y
O1 Li1 C1 100.8(3) y
O2 Li1 C9 100.9(3) y
O1 Li1 C9 126.7(2) y
C1 Li1 C9 95.0(2) y
O2 Li1 Fe1 135.0(3) y
O1 Li1 Fe1 140.8(3) y
C1 Li1 Fe1 49.59(14) y
C9 Li1 Fe1 49.78(13) y
O2 Li1 C7 98.4(2) y
O1 Li1 C7 120.9(2) y
C1 Li1 C7 60.15(16) y
C9 Li1 C7 111.2(2) y
Fe1 Li1 C7 70.75(15) y
O2 Li1 C8 123.1(2) y
O1 Li1 C8 99.0(2) y
C1 Li1 C8 34.04(13) y
C9 Li1 C8 120.4(2) y
Fe1 Li1 C8 70.66(16) y
C7 Li1 C8 33.39(11) y
O2 Li1 C6 103.3(2) y
O1 Li1 C6 153.1(3) y
C1 Li1 C6 63.68(16) y
C9 Li1 C6 78.46(18) y
Fe1 Li1 C6 45.20(11) y
C7 Li1 C6 32.77(9) y
C8 Li1 C6 55.49(13) y
O2 Li1 C15 29.25(11) y
O1 Li1 C15 56.67(16) y
C1 Li1 C15 139.3(3) y
C9 Li1 C15 125.7(2) y
Fe1 Li1 C15 162.5(3) y
C7 Li1 C15 100.10(18) y
C8 Li1 C15 110.3(2) y
C6 Li1 C15 119.9(2) y
O5 Li3 O6 83.2(2) y
O5 Li3 C40 160.0(3) y
O6 Li3 C40 101.5(3) y
O5 Li3 C43 98.0(2) y
O6 Li3 C43 128.6(2) y
C40 Li3 C43 94.2(2) y
O5 Li3 Fe3 132.3(3) y
O6 Li3 Fe3 143.1(3) y
C40 Li3 Fe3 49.53(13) y
C43 Li3 Fe3 49.45(12) y
O5 Li3 C42 99.8(2) y
O6 Li3 C42 117.8(2) y
C40 Li3 C42 60.71(15) y
C43 Li3 C42 112.6(2) y
Fe3 Li3 C42 71.72(15) y
O5 Li3 C35 102.1(2) y
O6 Li3 C35 150.9(3) y
C40 Li3 C35 64.59(16) y
C43 Li3 C35 79.45(18) y
Fe3 Li3 C35 46.19(11) y
C42 Li3 C35 33.26(10) y
O5 Li3 C41 125.8(2) y
O6 Li3 C41 97.4(2) y
C40 Li3 C41 34.65(12) y
C43 Li3 C41 120.7(2) y
Fe3 Li3 C41 71.28(16) y
C42 Li3 C41 33.34(11) y
C35 Li3 C41 56.11(14) y
O5 Li3 C48 29.32(10) y
O6 Li3 C48 56.93(15) y
C40 Li3 C48 142.4(3) y
C43 Li3 C48 123.5(2) y
Fe3 Li3 C48 160.0(2) y
C42 Li3 C48 99.90(18) y
C35 Li3 C48 117.9(2) y
C41 Li3 C48 112.0(2) y
C14 O1 C16 111.8(2) y
C14 O1 Li1 111.3(2) y
C16 O1 Li1 127.1(2) y
C15 O2 C17 112.67(17) y
C15 O2 Li1 108.5(2) y
C17 O2 Li1 127.9(2) y
C31 O3 C33 111.8(2) y
C32 O4 C34 110.90(16) y
C48 O5 C50 113.04(17) y
C48 O5 Li3 107.5(2) y
C50 O5 Li3 127.2(2) y
C51 O6 C49 111.2(2) y
C51 O6 Li3 128.0(2) y
C49 O6 Li3 111.0(2) y
C67 O7 C65 111.37(17) y
C68 O8 C66 111.5(2) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 1.438(4) y
C1 C8 1.524(4) y
C1 Fe1 2.039(3) y
C1 Li1 2.361(7) y
C2 C3 1.524(3) y
C2 Fe1 2.003(3) y
C3 C4 1.537(3) y
C4 C5 1.519(4) y
C5 C6 1.417(4) y
C5 Fe1 2.013(2) y
C6 C7 1.527(3) y
C6 Fe1 2.018(2) y
C6 Li1 2.726(6) y
C7 C8 1.552(4) y
C7 Li1 2.686(6) y
C8 Li1 2.716(6) y
C9 C13 1.437(4) y
C9 C10 1.438(4) y
C9 Fe1 2.080(3) y
C9 Li1 2.447(6) y
C10 C11 1.420(4) y
C10 Fe1 2.108(2) y
C11 C12 1.394(5) y
C11 Fe1 2.126(3) y
C12 C13 1.424(4) y
C12 Fe1 2.102(3) y
C13 Fe1 2.054(3) y
C14 O1 1.431(3) y
C14 C15 1.505(4) y
C15 O2 1.424(2) y
C15 Li1 2.763(6) y
C16 O1 1.435(3) y
C17 O2 1.437(3) y
C18 C19 1.439(4) y
C18 C25 1.524(4) y
C18 Fe2 2.033(3) y
C19 C20 1.534(3) y
C19 Fe2 2.009(3) y
C20 C21 1.537(3) y
C21 C22 1.512(4) y
C22 C23 1.421(4) y
C22 Fe2 2.011(3) y
C23 C24 1.546(3) y
C23 Fe2 2.027(2) y
C24 C25 1.547(3) y
C26 C27 1.437(4) y
C26 C30 1.440(4) y
C26 Fe2 2.089(3) y
C27 C28 1.411(4) y
C27 Fe2 2.103(2) y
C28 C29 1.393(5) y
C28 Fe2 2.110(3) y
C29 C30 1.422(5) y
C29 Fe2 2.088(3) y
C30 Fe2 2.053(3) y
C31 O3 1.422(4) y
C31 C32 1.488(4) y
C32 O4 1.436(2) y
C33 O3 1.425(3) y
C34 O4 1.443(3) y
C35 C36 1.443(4) y
C35 C42 1.510(3) y
C35 Fe3 2.018(2) y
C35 Li3 2.644(6) y
C36 C37 1.536(4) y
C36 Fe3 2.009(2) y
C37 C38 1.534(3) y
C38 C39 1.518(3) y
C39 C40 1.449(4) y
C39 Fe3 2.009(2) y
C40 C41 1.542(4) y
C40 Fe3 2.036(3) y
C40 Li3 2.365(6) y
C41 C42 1.531(4) y
C41 Li3 2.701(6) y
C42 Li3 2.633(6) y
C43 C47 1.422(4) y
C43 C44 1.427(4) y
C43 Fe3 2.079(3) y
C43 Li3 2.484(6) y
C44 C45 1.432(4) y
C44 Fe3 2.060(3) y
C45 C46 1.417(4) y
C45 Fe3 2.093(3) y
C46 C47 1.420(4) y
C46 Fe3 2.119(3) y
C47 Fe3 2.116(2) y
C48 O5 1.417(3) y
C48 C49 1.507(4) y
C48 Li3 2.760(6) y
C49 O6 1.434(4) y
C50 O5 1.429(3) y
C51 O6 1.425(3) y
C52 C53 1.438(4) y
C52 C59 1.519(3) y
C52 Fe4 2.032(2) y
C53 C54 1.518(4) y
C53 Fe4 2.011(3) y
C54 C55 1.528(4) y
C55 C56 1.525(3) y
C56 C57 1.443(4) y
C56 Fe4 2.010(3) y
C57 C58 1.533(3) y
C57 Fe4 2.028(3) y
C58 C59 1.516(3) y
C60 C64 1.421(5) y
C60 C61 1.424(4) y
C60 Fe4 2.073(3) y
C61 C62 1.432(5) y
C61 Fe4 2.063(3) y
C62 C63 1.424(4) y
C62 Fe4 2.099(3) y
C63 C64 1.430(4) y
C63 Fe4 2.122(3) y
C64 Fe4 2.101(2) y
C65 O7 1.431(2) y
C65 C66 1.501(4) y
C66 O8 1.430(4) y
C67 O7 1.430(3) y
C68 O8 1.424(3) y
Fe1 Li1 2.494(6) y
Fe3 Li3 2.487(6) y
Li1 O2 1.960(6) y
Li1 O1 1.985(6) y
Li3 O5 1.980(6) y
Li3 O6 1.984(6) y
