#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/79/4107975.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_4107975
loop_
_publ_author_name
'Alois Fürstner'
'Rubén Martin'
'Helga Krause'
'Günter Seidel'
'Richard Goddard'
'Christian W. Lehmann'
_publ_section_title
;
 Preparation, Structure, and Reactivity of Nonstabilized Organoiron
 Compounds. Implications for Iron-Catalyzed Cross Coupling Reactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8773
_journal_page_last               8787
_journal_paper_doi               10.1021/ja801466t
_journal_volume                  130
_journal_year                    2008
_chemical_compound_source        diethylether
_chemical_formula_moiety
'C36 H48 Fe 2-, Li2 2+, 2(C4 H10 O), C4 H8 O2'
_chemical_formula_sum            'C36 H48 Fe Li2 O4'
_chemical_formula_weight         614.47
_chemical_name_systematic
; 
 catena(tetraphenyliron(ii)-bis(diethylether)lithium-1,4-dioxane-lithium)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_block_code                KHS-HC-129-01
_audit_creation_date             2007-11-14
_cell_angle_alpha                104.658(2)
_cell_angle_beta                 94.970(1)
_cell_angle_gamma                98.647(1)
_cell_formula_units_Z            2
_cell_length_a                   9.7659(3)
_cell_length_b                   9.9967(2)
_cell_length_c                   18.5066(5)
_cell_measurement_reflns_used    48467
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.14
_cell_measurement_theta_min      2.91
_cell_volume                     1713.32(8)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37326
_diffrn_reflns_theta_full        33.18
_diffrn_reflns_theta_max         33.18
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack, Otwinowski (1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         12994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0457P)²+2.7336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1788
_reflns_number_gt                8637
_reflns_number_total             12994
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja801466t-file004.cif
_cod_data_source_block           5561
_cod_depositor_comments
;
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_sg_symbol_Hall     '-p 1'
_cod_database_code               4107975
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 0.7513(2) 0.8685(3) 0.82969(13) 0.0265(5) Uani 1 1 d . A .
C2 C 0.6150(2) 0.8958(3) 0.83391(14) 0.0271(5) Uani 1 1 d . . .
H2 H 0.5483 0.8546 0.7920 0.033 Uiso 1 1 calc R . .
C3 C 0.5740(3) 0.9809(3) 0.89716(17) 0.0400(6) Uani 1 1 d . . .
H3 H 0.4821 0.9955 0.8967 0.048 Uiso 1 1 calc R . .
C4 C 0.6695(4) 1.0437(3) 0.96059(17) 0.0483(8) Uani 1 1 d . . .
H4 H 0.6422 1.0994 1.0033 0.058 Uiso 1 1 calc R . .
C5 C 0.8058(4) 1.0229(4) 0.95997(17) 0.0506(8) Uani 1 1 d . . .
H5 H 0.8714 1.0654 1.0022 0.061 Uiso 1 1 calc R . .
C6 C 0.8452(3) 0.9377(3) 0.89564(15) 0.0394(7) Uani 1 1 d . . .
H6 H 0.9379 0.9261 0.8963 0.047 Uiso 1 1 calc R . .
C7 C 0.8310(3) 0.5478(3) 0.72440(18) 0.0376(7) Uani 1 1 d . A .
C8 C 0.7435(3) 0.4295(3) 0.67493(15) 0.0357(6) Uani 1 1 d . . .
H8 H 0.6633 0.4430 0.6488 0.043 Uiso 1 1 calc R . .
C9 C 0.7707(4) 0.2927(4) 0.66296(18) 0.0471(8) Uani 1 1 d . . .
H9 H 0.7096 0.2185 0.6291 0.057 Uiso 1 1 calc R . .
C10 C 0.8864(4) 0.2671(4) 0.7008(2) 0.0490(9) Uani 1 1 d . . .
H10 H 0.9040 0.1761 0.6935 0.059 Uiso 1 1 calc R . .
C11 C 0.9762(3) 0.3786(4) 0.7497(3) 0.0618(12) Uani 1 1 d . . .
H11 H 1.0559 0.3630 0.7754 0.074 Uiso 1 1 calc R . .
C12 C 0.9485(3) 0.5150(4) 0.7613(3) 0.0597(11) Uani 1 1 d . . .
H12 H 1.0109 0.5880 0.7952 0.072 Uiso 1 1 calc R . .
C13 C 1.0282(3) 0.8627(3) 0.73464(17) 0.0349(6) Uani 1 1 d . A .
C14 C 1.1404(3) 0.8003(3) 0.7073(2) 0.0530(10) Uani 1 1 d . . .
H14 H 1.1239 0.7037 0.6859 0.064 Uiso 1 1 calc R . .
C15 C 1.2748(3) 0.8745(4) 0.7103(2) 0.0511(9) Uani 1 1 d . . .
H15 H 1.3437 0.8279 0.6896 0.061 Uiso 1 1 calc R . .
C16 C 1.3049(3) 1.0160(4) 0.74393(18) 0.0423(7) Uani 1 1 d . . .
H16 H 1.3942 1.0664 0.7466 0.051 Uiso 1 1 calc R . .
C17 C 1.2002(3) 1.0831(3) 0.77394(16) 0.0384(6) Uani 1 1 d . . .
H17 H 1.2198 1.1788 0.7980 0.046 Uiso 1 1 calc R . .
C18 C 1.0656(3) 1.0079(3) 0.76831(15) 0.0322(5) Uani 1 1 d . . .
H18 H 0.9970 1.0564 0.7879 0.039 Uiso 1 1 calc R . .
C19A C 0.6789(6) 0.7871(6) 0.6398(3) 0.0165(11) Uiso 0.50 1 d P A 1
C20A C 0.6462(6) 0.9221(7) 0.6530(3) 0.0158(13) Uiso 0.50 1 d P A 1
H20A H 0.6944 0.9922 0.6944 0.019 Uiso 0.50 1 calc PR A 1
C21A C 0.5461(4) 0.9548(5) 0.6074(3) 0.0181(8) Uiso 0.50 1 d P A 1
H21A H 0.5274 1.0458 0.6185 0.022 Uiso 0.50 1 calc PR A 1
C22A C 0.4711(5) 0.8528(5) 0.5442(2) 0.0215(8) Uiso 0.50 1 d P A 1
H22A H 0.4041 0.8761 0.5129 0.026 Uiso 0.50 1 calc PR A 1
C23A C 0.4978(5) 0.7184(5) 0.5290(3) 0.0235(8) Uiso 0.50 1 d P A 1
H23A H 0.4484 0.6491 0.4876 0.028 Uiso 0.50 1 calc PR A 1
C24A C 0.6000(4) 0.6868(4) 0.5764(2) 0.0190(7) Uiso 0.50 1 d P A 1
H24A H 0.6168 0.5951 0.5657 0.023 Uiso 0.50 1 calc PR A 1
C19B C 0.7078(6) 0.7789(6) 0.6416(3) 0.0190(12) Uiso 0.50 1 d P A 2
C20B C 0.6398(7) 0.8948(8) 0.6457(4) 0.0248(18) Uiso 0.50 1 d P A 2
H20B H 0.6623 0.9693 0.6890 0.030 Uiso 0.50 1 calc PR A 2
C21B C 0.5386(6) 0.9060(6) 0.5880(3) 0.0289(11) Uiso 0.50 1 d P A 2
H21B H 0.4950 0.9839 0.5945 0.035 Uiso 0.50 1 calc PR A 2
C22B C 0.5075(6) 0.7984(6) 0.5226(3) 0.0318(10) Uiso 0.50 1 d P A 2
H22B H 0.4408 0.8021 0.4844 0.038 Uiso 0.50 1 calc PR A 2
C23B C 0.5752(5) 0.6860(6) 0.5137(3) 0.0317(10) Uiso 0.50 1 d P A 2
H23B H 0.5561 0.6150 0.4688 0.038 Uiso 0.50 1 calc PR A 2
C24B C 0.6727(5) 0.6763(5) 0.5715(3) 0.0253(9) Uiso 0.50 1 d P A 2
H24B H 0.7165 0.5984 0.5634 0.030 Uiso 0.50 1 calc PR A 2
C25 C 0.8580(3) 0.9649(3) 0.50662(13) 0.0269(5) Uani 1 1 d . . .
H25A H 0.8359 1.0558 0.5307 0.032 Uiso 1 1 calc R . .
H25B H 0.7734 0.8951 0.4979 0.032 Uiso 1 1 calc R . .
C26 C 1.0903(3) 1.0317(3) 0.56785(14) 0.0287(5) Uani 1 1 d . . .
H26A H 1.1607 1.0063 0.5997 0.034 Uiso 1 1 calc R . .
H26B H 1.0741 1.1242 0.5935 0.034 Uiso 1 1 calc R . .
C27A C 1.0325(6) 0.6194(6) 0.4767(3) 0.0191(12) Uiso 0.50 1 d P . 1
H27A H 1.0038 0.6972 0.4607 0.023 Uiso 0.50 1 calc PR . 1
H27B H 1.1328 0.6280 0.4767 0.023 Uiso 0.50 1 calc PR . 1
C28A C 1.0338(5) 0.5079(5) 0.5756(3) 0.0248(9) Uiso 0.50 1 d P . 1
H28A H 1.1341 0.5120 0.5797 0.030 Uiso 0.50 1 calc PR . 1
H28B H 1.0053 0.5096 0.6247 0.030 Uiso 0.50 1 calc PR . 1
C27B C 1.0592(6) 0.6300(6) 0.4880(3) 0.0206(13) Uiso 0.50 1 d P B 2
H27C H 1.0325 0.6189 0.4348 0.025 Uiso 0.50 1 calc PR B 2
H27D H 1.1144 0.7233 0.5094 0.025 Uiso 0.50 1 calc PR B 2
C28B C 1.1444(5) 0.5248(5) 0.4967(3) 0.0255(9) Uiso 0.50 1 d P . 2
H28C H 1.2207 0.5306 0.4667 0.031 Uiso 0.50 1 calc PR . 2
H28D H 1.1848 0.5469 0.5490 0.031 Uiso 0.50 1 calc PR . 2
C29A C 0.4117(5) 0.5314(5) 0.7041(3) 0.0249(9) Uiso 0.50 1 d P A 1
H29A H 0.4801 0.5762 0.6787 0.030 Uiso 0.50 1 calc PR A 1
H29B H 0.3336 0.5813 0.7066 0.030 Uiso 0.50 1 calc PR A 1
C30A C 0.3611(6) 0.3819(6) 0.6586(3) 0.0370(12) Uiso 0.50 1 d P A 1
H30A H 0.3221 0.3804 0.6089 0.055 Uiso 0.50 1 calc PR A 1
H30B H 0.2910 0.3377 0.6825 0.055 Uiso 0.50 1 calc PR A 1
H30C H 0.4381 0.3321 0.6552 0.055 Uiso 0.50 1 calc PR A 1
C31A C 0.3729(5) 0.5212(6) 0.8294(3) 0.0306(10) Uiso 0.50 1 d P A 1
H31A H 0.4165 0.4877 0.8689 0.037 Uiso 0.50 1 calc PR A 1
H31B H 0.2952 0.4487 0.8018 0.037 Uiso 0.50 1 calc PR A 1
C32A C 0.3182(6) 0.6517(6) 0.8646(3) 0.0374(12) Uiso 0.50 1 d P A 1
H32A H 0.2935 0.6484 0.9133 0.056 Uiso 0.50 1 calc PR A 1
H32B H 0.2371 0.6576 0.8331 0.056 Uiso 0.50 1 calc PR A 1
H32C H 0.3889 0.7327 0.8700 0.056 Uiso 0.50 1 calc PR A 1
C29B C 0.4252(7) 0.5391(7) 0.7349(4) 0.0415(14) Uiso 0.50 1 d P A 2
H29C H 0.4887 0.5687 0.7021 0.050 Uiso 0.50 1 calc PR A 2
H29D H 0.3527 0.5961 0.7381 0.050 Uiso 0.50 1 calc PR A 2
C30B C 0.3582(8) 0.3852(8) 0.6996(4) 0.0531(16) Uiso 0.50 1 d P A 2
H30D H 0.3672 0.3601 0.6468 0.080 Uiso 0.50 1 calc PR A 2
H30E H 0.2610 0.3722 0.7060 0.080 Uiso 0.50 1 calc PR A 2
H30F H 0.4042 0.3266 0.7237 0.080 Uiso 0.50 1 calc PR A 2
C31B C 0.4099(9) 0.5916(9) 0.8683(5) 0.0600(19) Uiso 0.50 1 d P A 2
H31C H 0.3448 0.5064 0.8655 0.072 Uiso 0.50 1 calc PR A 2
H31D H 0.3564 0.6632 0.8621 0.072 Uiso 0.50 1 calc PR A 2
C32B C 0.4995(9) 0.6402(9) 0.9438(5) 0.064(2) Uiso 0.50 1 d P A 2
H32D H 0.4411 0.6578 0.9831 0.096 Uiso 0.50 1 calc PR A 2
H32E H 0.5631 0.7250 0.9465 0.096 Uiso 0.50 1 calc PR A 2
H32F H 0.5514 0.5686 0.9500 0.096 Uiso 0.50 1 calc PR A 2
C33A C 0.7122(8) 0.4387(7) 0.9209(4) 0.0492(15) Uiso 0.50 1 d P A 1
H33A H 0.6624 0.4208 0.9616 0.059 Uiso 0.50 1 calc PR A 1
H33B H 0.8108 0.4434 0.9361 0.059 Uiso 0.50 1 calc PR A 1
C34A C 0.6633(7) 0.3145(7) 0.8504(4) 0.0245(12) Uiso 0.50 1 d P A 1
H34A H 0.6798 0.2291 0.8615 0.037 Uiso 0.50 1 calc PR A 1
H34B H 0.7142 0.3295 0.8102 0.037 Uiso 0.50 1 calc PR A 1
H34C H 0.5653 0.3074 0.8355 0.037 Uiso 0.50 1 calc PR A 1
C35A C 0.7042(6) 0.6794(7) 0.9815(3) 0.0419(13) Uiso 0.50 1 d P A 1
H35A H 0.6377 0.6477 1.0123 0.050 Uiso 0.50 1 calc PR A 1
H35B H 0.6790 0.7634 0.9709 0.050 Uiso 0.50 1 calc PR A 1
C36A C 0.8435(10) 0.7158(10) 1.0246(5) 0.069(2) Uiso 0.50 1 d P A 1
H36A H 0.8437 0.7876 1.0702 0.104 Uiso 0.50 1 calc PR A 1
H36B H 0.9099 0.7496 0.9951 0.104 Uiso 0.50 1 calc PR A 1
H36C H 0.8684 0.6340 1.0367 0.104 Uiso 0.50 1 calc PR A 1
C33B C 0.7865(7) 0.3945(7) 0.9007(4) 0.0459(14) Uiso 0.50 1 d P A 2
H33C H 0.7842 0.3837 0.9513 0.055 Uiso 0.50 1 calc PR A 2
H33D H 0.8673 0.3600 0.8812 0.055 Uiso 0.50 1 calc PR A 2
C34B C 0.659(2) 0.317(2) 0.8525(12) 0.121(6) Uiso 0.50 1 d P A 2
H34D H 0.6500 0.2195 0.8509 0.182 Uiso 0.50 1 calc PR A 2
H34E H 0.6635 0.3278 0.8026 0.182 Uiso 0.50 1 calc PR A 2
H34F H 0.5804 0.3533 0.8721 0.182 Uiso 0.50 1 calc PR A 2
C35B C 0.9173(9) 0.6253(9) 0.9524(5) 0.064(2) Uiso 0.50 1 d P A 2
H35C H 0.9952 0.5753 0.9472 0.076 Uiso 0.50 1 calc PR A 2
H35D H 0.9427 0.7116 0.9380 0.076 Uiso 0.50 1 calc PR A 2
C36B C 0.8916(12) 0.6586(12) 1.0295(6) 0.087(3) Uiso 0.50 1 d P A 2
H36D H 0.9741 0.7149 1.0610 0.131 Uiso 0.50 1 calc PR A 2
H36E H 0.8677 0.5734 1.0441 0.131 Uiso 0.50 1 calc PR A 2
H36F H 0.8159 0.7099 1.0350 0.131 Uiso 0.50 1 calc PR A 2
Fe Fe 0.82236(4) 0.76019(4) 0.73254(2) 0.02562(10) Uani 1 1 d . . .
Li1 Li 0.9208(6) 0.7928(5) 0.6104(3) 0.0448(13) Uani 1 1 d . A .
Li2 Li 0.6876(6) 0.6207(5) 0.8198(3) 0.0440(13) Uani 1 1 d . A .
O1 O 0.96285(19) 0.93126(17) 0.55519(9) 0.0275(4) Uani 1 1 d . . .
O2A O 1.0005(3) 0.6298(3) 0.55412(18) 0.0229(6) Uiso 0.50 1 d P A 1
O2B O 0.9322(3) 0.6166(3) 0.52549(18) 0.0220(6) Uiso 0.50 1 d P . 2
O3A O 0.4729(4) 0.5438(4) 0.7789(2) 0.0205(6) Uiso 0.50 1 d P A 1
O3B O 0.4996(5) 0.5645(5) 0.8076(3) 0.0380(10) Uiso 0.50 1 d P A 2
O5A O 0.6920(4) 0.5717(4) 0.91115(19) 0.0288(7) Uiso 0.50 1 d P A 1
O5B O 0.7936(5) 0.5382(5) 0.9017(3) 0.0473(10) Uiso 0.50 1 d P A 2
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 113.7(2) . . y
C2 C1 Fe 124.84(18) . . y
C6 C1 Fe 120.92(19) . . y
C2 C1 Li2 94.8(2) . . y
C6 C1 Li2 111.0(2) . . y
Fe C1 Li2 72.99(14) . . y
C3 C2 C1 123.7(3) . . y
C4 C3 C2 120.0(3) . . y
C5 C4 C3 119.3(3) . . y
C4 C5 C6 119.8(3) . . y
C5 C6 C1 123.4(3) . . y
C8 C7 C12 113.4(3) . . y
C8 C7 Fe 126.89(19) . . y
C12 C7 Fe 118.7(2) . . y
C8 C7 Li2 102.4(2) . . y
C12 C7 Li2 105.7(3) . . y
Fe C7 Li2 73.30(15) . . y
C9 C8 C7 123.5(3) . . y
C10 C9 C8 120.5(4) . . y
C9 C10 C11 118.7(3) . . y
C10 C11 C12 120.5(3) . . y
C11 C12 C7 123.4(4) . . y
C18 C13 C14 113.3(2) . . y
C18 C13 Fe 119.67(18) . . y
C14 C13 Fe 126.9(2) . . y
C18 C13 Li1 116.9(2) . . y
C14 C13 Li1 86.7(3) . . y
Fe C13 Li1 71.79(16) . . y
C15 C14 C13 124.1(3) . . y
C15 C14 Li1 125.8(2) . . y
C13 C14 Li1 61.2(2) . . y
C16 C15 C14 119.8(3) . . y
C15 C16 C17 119.0(3) . . y
C16 C17 C18 120.4(3) . . y
C17 C18 C13 123.4(2) . . y
C20A C19A C24A 115.2(5) . . y
C20A C19A Fe 113.5(4) . . y
C24A C19A Fe 130.5(4) . . y
C20A C19A Li1 109.8(4) . . y
C24A C19A Li1 103.2(4) . . y
Fe C19A Li1 67.4(2) . . y
C21A C20A C19A 122.4(6) . . y
C20A C21A C22A 120.8(5) . . y
C23A C22A C21A 119.2(4) . . y
C22A C23A C24A 119.2(4) . . y
C23A C24A C19A 123.2(4) . . y
C20B C19B C24B 112.9(5) . . y
C20B C19B Fe 120.8(4) . . y
C24B C19B Fe 125.9(4) . . y
C20B C19B Li1 118.8(4) . . y
C24B C19B Li1 83.9(4) . . y
Fe C19B Li1 76.5(2) . . y
C19B C20B C21B 124.7(6) . . y
C22B C21B C20B 118.2(6) . . y
C23B C22B C21B 119.8(5) . . y
C22B C23B C24B 120.9(5) . . y
C23B C24B C19B 123.4(5) . . y
C23B C24B Li1 130.3(4) . . y
C19B C24B Li1 61.7(3) . . y
O1 C25 C26 110.27(19) . 2_776 y
O1 C26 C25 110.0(2) . 2_776 y
C28A C27A O2A 113.4(4) 2_766 . y
C27A C28A O2A 112.4(4) 2_766 . y
C28B C27B O2B 111.7(4) . . y
O2B C28B C27B 113.7(4) 2_766 . y
O3A C29A C30A 113.4(4) . . y
O3A C31A C32A 112.8(4) . . y
O3B C29B C30B 113.7(6) . . y
O3B C29B Li2 35.1(3) . . y
C30B C29B Li2 122.9(5) . . y
O3B C31B C32B 109.6(6) . . y
O5A C33A C34A 114.5(5) . . y
O5A C35A C36A 114.2(6) . . y
O5B C33B C34B 106.9(10) . . y
C36B C35B O5B 111.6(8) . . y
C19B Fe C1 109.55(18) . . y
C19B Fe C7 110.78(19) . . y
C1 Fe C7 115.35(10) . . y
C19B Fe C13 107.56(18) . . y
C1 Fe C13 106.17(11) . . y
C7 Fe C13 107.02(10) . . y
C19B Fe C19A 6.0(2) . . y
C1 Fe C19A 103.84(16) . . y
C7 Fe C19A 112.67(17) . . y
C13 Fe C19A 111.70(16) . . y
C19B Fe Li1 55.1(2) . . y
C1 Fe Li1 142.60(12) . . y
C7 Fe Li1 101.99(13) . . y
C13 Fe Li1 58.06(17) . . y
C19A Fe Li1 60.8(2) . . y
C19B Fe Li2 116.6(2) . . y
C1 Fe Li2 59.22(13) . . y
C7 Fe Li2 58.15(14) . . y
C13 Fe Li2 135.88(15) . . y
C19A Fe Li2 112.25(19) . . y
Li1 Fe Li2 156.38(16) . . y
O1 Li1 O2A 103.2(2) . . y
O1 Li1 O2B 97.8(2) . . y
O2A Li1 O2B 22.25(12) . . y
O1 Li1 C19B 112.6(3) . . y
O2A Li1 C19B 124.8(3) . . y
O2B Li1 C19B 109.6(3) . . y
O1 Li1 C13 113.9(3) . . y
O2A Li1 C13 108.4(3) . . y
O2B Li1 C13 129.2(3) . . y
C19B Li1 C13 94.1(2) . . y
O1 Li1 C19A 108.9(3) . . y
O2A Li1 C19A 126.3(3) . . y
O2B Li1 C19A 110.1(3) . . y
C19B Li1 C19A 3.8(2) . . y
C13 Li1 C19A 96.5(2) . . y
O1 Li1 C24B 108.6(3) . . y
O2A Li1 C24B 95.4(3) . . y
O2B Li1 C24B 76.7(2) . . y
C19B Li1 C24B 34.4(2) . . y
C13 Li1 C24B 123.8(2) . . y
C19A Li1 C24B 33.89(18) . . y
O1 Li1 Fe 142.0(2) . . y
O2A Li1 Fe 114.5(2) . . y
O2B Li1 Fe 119.0(2) . . y
C19B Li1 Fe 48.37(17) . . y
C13 Li1 Fe 50.15(11) . . y
C19A Li1 Fe 51.73(15) . . y
C24B Li1 Fe 73.69(17) . . y
O1 Li1 C14 110.3(3) . . y
O2A Li1 C14 78.9(2) . . y
O2B Li1 C14 101.0(2) . . y
C19B Li1 C14 122.1(3) . . y
C13 Li1 C14 32.05(13) . . y
C19A Li1 C14 125.2(2) . . y
C24B Li1 C14 141.0(2) . . y
Fe Li1 C14 73.90(16) . . y
O3B Li2 O5A 87.2(3) . . y
O3B Li2 O3A 13.15(16) . . y
O5A Li2 O3A 98.6(2) . . y
O3B Li2 O5B 112.3(3) . . y
O5A Li2 O5B 30.84(18) . . y
O3A Li2 O5B 120.7(3) . . y
O3B Li2 C7 123.6(3) . . y
O5A Li2 C7 125.0(3) . . y
O3A Li2 C7 111.1(2) . . y
O5B Li2 C7 95.0(3) . . y
O3B Li2 C1 111.8(3) . . y
O5A Li2 C1 115.9(3) . . y
O3A Li2 C1 111.9(3) . . y
O5B Li2 C1 117.8(3) . . y
C7 Li2 C1 94.95(18) . . y
O3B Li2 Fe 123.9(3) . . y
O5A Li2 Fe 147.5(3) . . y
O3A Li2 Fe 113.5(2) . . y
O5B Li2 Fe 123.3(3) . . y
C7 Li2 Fe 48.54(10) . . y
C1 Li2 Fe 47.79(10) . . y
O3B Li2 C29B 26.7(2) . . y
O5A Li2 C29B 112.8(3) . . y
O3A Li2 C29B 14.21(17) . . y
O5B Li2 C29B 132.9(3) . . y
C7 Li2 C29B 100.3(2) . . y
C1 Li2 C29B 104.9(3) . . y
Fe Li2 C29B 99.5(2) . . y
C25 O1 C26 110.68(17) . . y
C25 O1 Li1 122.6(2) . . y
C26 O1 Li1 125.6(2) . . y
C28A O2A C27A 108.6(4) . . y
C28A O2A Li1 130.8(3) . . y
C27A O2A Li1 120.6(3) . . y
C28B O2B C27B 111.8(4) 2_766 . y
C28B O2B Li1 133.3(3) 2_766 . y
C27B O2B Li1 113.9(3) . . y
C29A O3A C31A 114.1(4) . . y
C29A O3A Li2 124.2(3) . . y
C31A O3A Li2 121.0(3) . . y
C29B O3B C31B 112.9(5) . . y
C29B O3B Li2 118.2(4) . . y
C31B O3B Li2 125.0(5) . . y
C33A O5A C35A 113.3(4) . . y
C33A O5A Li2 125.5(4) . . y
C35A O5A Li2 120.1(4) . . y
C33B O5B C35B 110.3(5) . . y
C33B O5B Li2 127.2(4) . . y
C35B O5B Li2 119.9(5) . . y
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 1.403(3) . y
C1 C6 1.413(4) . y
C1 Fe 2.084(2) . y
C1 Li2 2.417(6) . y
C2 C3 1.391(4) . y
C3 C4 1.380(5) . y
C4 C5 1.378(5) . y
C5 C6 1.398(4) . y
C7 C8 1.407(5) . y
C7 C12 1.408(4) . y
C7 Fe 2.105(3) . y
C7 Li2 2.386(6) . y
C8 C9 1.399(4) . y
C9 C10 1.369(5) . y
C10 C11 1.374(6) . y
C11 C12 1.398(5) . y
C13 C18 1.404(4) . y
C13 C14 1.410(4) . y
C13 Fe 2.107(2) . y
C13 Li1 2.329(7) . y
C14 C15 1.396(4) . y
C14 Li1 2.653(7) . y
C15 C16 1.369(5) . y
C16 C17 1.385(4) . y
C17 C18 1.394(4) . y
C19A C20A 1.400(8) . y
C19A C24A 1.411(7) . y
C19A Fe 2.217(5) . y
C19A Li1 2.466(8) . y
C20A C21A 1.367(7) . y
C21A C22A 1.404(6) . y
C22A C23A 1.371(7) . y
C23A C24A 1.396(6) . y
C19B C20B 1.409(9) . y
C19B C24B 1.412(7) . y
C19B Fe 2.004(6) . y
C19B Li1 2.200(8) . y
C20B C21B 1.428(9) . y
C21B C22B 1.376(8) . y
C22B C23B 1.370(8) . y
C23B C24B 1.401(7) . y
C24B Li1 2.484(8) . y
C25 O1 1.438(3) . y
C25 C26 1.515(3) 2_776 y
C26 O1 1.438(3) . y
C26 C25 1.515(3) 2_776 y
C27A C28A 1.412(7) 2_766 y
C27A O2A 1.474(6) . y
C28A C27A 1.412(7) 2_766 y
C28A O2A 1.446(6) . y
C27B C28B 1.466(7) . y
C27B O2B 1.478(6) . y
C28B O2B 1.436(6) 2_766 y
C29A O3A 1.427(6) . y
C29A C30A 1.503(8) . y
C31A O3A 1.441(6) . y
C31A C32A 1.501(8) . y
C29B O3B 1.417(8) . y
C29B C30B 1.529(10) . y
C29B Li2 2.779(9) . y
C31B O3B 1.480(9) . y
C31B C32B 1.508(11) . y
C33A O5A 1.426(8) . y
C33A C34A 1.539(10) . y
C35A O5A 1.447(7) . y
C35A C36A 1.461(11) . y
C33B O5B 1.423(8) . y
C33B C34B 1.45(2) . y
C35B C36B 1.433(13) . y
C35B O5B 1.474(9) . y
Fe Li1 2.607(4) . y
Fe Li2 2.690(5) . y
Li1 O1 1.935(5) . y
Li1 O2A 2.001(6) . y
Li1 O2B 2.066(6) . y
Li2 O3B 1.814(7) . y
Li2 O5A 1.875(6) . y
Li2 O3A 2.123(7) . y
Li2 O5B 2.161(8) . y
O2B C28B 1.436(6) 2_766 y
