#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:24:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179139 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/00/4310021.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_4310021
loop_
_publ_author_name
'Louise A. Berben'
'Jeffrey R. Long'
_publ_contact_author
;
        Jeffrey R. Long
        Department of Chemistry
        University of California, Berkeley
        United States of America
;
_publ_contact_author_email       jrlong@berkeley.edu
_publ_contact_author_fax         '510 643-3832'
_publ_contact_author_phone       '510 642-0860'
_publ_section_title
;
Homoleptic Trimethylsilylacetylide Complexes of Chromium(III), Iron(II),
and Cobalt(III): Syntheses, Structures, and Ligand Field Parameters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8459
_journal_page_last               8468
_journal_paper_doi               10.1021/ic051551z
_journal_volume                  44
_journal_year                    2005
_chemical_compound_source        synthetic
_chemical_formula_structural
;
 [Li4Fe(CCSi(CH3)3)6](C4H10O)4(LiCCSi(CH3)3)4
;
_chemical_formula_sum            'C66 H130 Fe Li8 O4 Si10'
_chemical_formula_weight         1379.97
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 103.26(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.577(14)
_cell_length_b                   20.956(14)
_cell_length_c                   20.607(10)
_cell_measurement_reflns_used    90
_cell_measurement_temperature    293(2)
_cell_volume                     9069(10)
_computing_cell_refinement
;
  SMART (Siemens, 1995), SAINT (Siemens, 1995)
;
_computing_data_reduction
;
  SAINT (Siemens, 1995), XPREP (Siemens, 1995)
;
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       SMART
_diffrn_measurement_method       'omega scans with profile analysis'
_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  0.1290
_diffrn_reflns_av_sigmaI/netI    0.1630
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32445
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.011
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'trapezoidal prism'
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(9)
_refine_ls_extinction_method
;
SHELXL 
 Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^ 
;
_refine_ls_goodness_of_fit_all   0.986
_refine_ls_goodness_of_fit_obs   1.069
_refine_ls_hydrogen_treatment    construct
_refine_ls_matrix_type           full
_refine_ls_number_parameters     843
_refine_ls_number_reflns         11035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_restrained_S_obs      1.069
_refine_ls_R_factor_all          0.1521
_refine_ls_R_factor_obs          0.0650
_refine_ls_shift/esd_max         4.710
_refine_ls_shift/esd_mean        0.148
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0778P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1882
_refine_ls_wR_factor_obs         0.1407
_reflns_number_observed          5629
_reflns_number_total             11038
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic051551zsi20050910_072739.cif
_cod_data_source_block           lab50a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0778P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0778P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        9069.9(94)
_cod_database_code               4310021
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.0000 1.0000 0.0000 0.0183(3) Uani 1 d S .
C1 C -0.0156(3) 1.0600(3) -0.0733(3) 0.022(2) Uani 1 d . .
C2 C -0.0239(3) 1.0958(3) -0.1220(3) 0.025(2) Uani 1 d . .
C3 C -0.0557(3) 0.9420(3) -0.0575(3) 0.022(2) Uani 1 d . .
C4 C -0.0900(3) 0.9061(3) -0.0995(3) 0.024(2) Uani 1 d . .
C5 C -0.0681(3) 1.0362(3) 0.0342(3) 0.020(2) Uani 1 d . .
C6 C -0.1092(3) 1.0572(3) 0.0617(3) 0.023(2) Uani 1 d . .
Si1 Si -0.05032(10) 1.14436(9) -0.19765(10) 0.0359(6) Uani 1 d . .
Si2 Si -0.13417(10) 0.85589(9) -0.16710(11) 0.0396(6) Uani 1 d . .
Si3 Si -0.16608(9) 1.10363(9) 0.09831(10) 0.0287(5) Uani 1 d . .
C7 C -0.0989(3) 1.0965(3) -0.2657(3) 0.049(2) Uani 1 d . .
H7A H -0.1126(17) 1.1229(6) -0.3045(7) 0.074 Uiso 1 calc R .
H7B H -0.1354(11) 1.0801(17) -0.2520(8) 0.074 Uiso 1 calc R .
H7C H -0.0739(7) 1.0617(12) -0.2761(15) 0.074 Uiso 1 calc R .
C8 C 0.0185(3) 1.1762(3) -0.2269(4) 0.053(2) Uani 1 d . .
H8A H 0.0034(3) 1.2005(19) -0.2669(13) 0.080 Uiso 1 calc R .
H8B H 0.0443(12) 1.1415(3) -0.2358(22) 0.080 Uiso 1 calc R .
H8C H 0.0433(12) 1.2032(18) -0.1931(10) 0.080 Uiso 1 calc R .
C9 C -0.0992(4) 1.2128(3) -0.1788(4) 0.058(2) Uani 1 d . .
H9A H -0.1160(19) 1.2364(14) -0.2189(6) 0.087 Uiso 1 calc R .
H9B H -0.0730(7) 1.2403(13) -0.1465(18) 0.087 Uiso 1 calc R .
H9C H -0.1337(14) 1.1968(4) -0.1612(23) 0.087 Uiso 1 calc R .
C10 C -0.1399(6) 0.8989(4) -0.2438(4) 0.149(6) Uani 1 d . .
H10A H -0.1659(39) 0.8753(23) -0.2799(8) 0.223 Uiso 1 calc R .
H10B H -0.0982(8) 0.9045(39) -0.2518(24) 0.223 Uiso 1 calc R .
H10C H -0.1588(41) 0.9399(19) -0.2406(18) 0.223 Uiso 1 calc R .
C11 C -0.2144(4) 0.8391(5) -0.1538(6) 0.120(5) Uani 1 d . .
H11A H -0.2317(17) 0.8022(25) -0.1792(33) 0.181 Uiso 1 calc R .
H11B H -0.2416(11) 0.8752(17) -0.1680(38) 0.181 Uiso 1 calc R .
H11C H -0.2116(6) 0.8313(38) -0.1074(9) 0.181 Uiso 1 calc R .
C12 C -0.0945(4) 0.7792(4) -0.1668(4) 0.083(3) Uani 1 d . .
H12A H -0.1129(20) 0.7565(13) -0.2071(15) 0.124 Uiso 1 calc R .
H12B H -0.0997(25) 0.7547(12) -0.1291(18) 0.124 Uiso 1 calc R .
H12C H -0.0500(7) 0.7860(4) -0.1641(31) 0.124 Uiso 1 calc R .
C13 C -0.2205(3) 1.1463(3) 0.0292(3) 0.037(2) Uani 1 d . .
H13A H -0.1961(3) 1.1712(14) 0.0051(12) 0.056 Uiso 1 calc R .
H13B H -0.2480(12) 1.1738(14) 0.0471(4) 0.056 Uiso 1 calc R .
H13C H -0.2458(13) 1.1158(3) -0.0003(11) 0.056 Uiso 1 calc R .
C14 C -0.1232(3) 1.1616(3) 0.1609(4) 0.044(2) Uani 1 d . .
H14A H -0.1533(4) 1.1843(14) 0.1801(15) 0.066 Uiso 1 calc R .
H14B H -0.1004(16) 1.1914(12) 0.1396(5) 0.066 Uiso 1 calc R .
H14C H -0.0937(14) 1.1392(4) 0.1953(11) 0.066 Uiso 1 calc R .
C15 C -0.2129(3) 1.0487(3) 0.1407(4) 0.042(2) Uani 1 d . .
H15A H -0.2450(13) 1.0727(4) 0.1556(19) 0.063 Uiso 1 calc R .
H15B H -0.1849(5) 1.0290(15) 0.1783(12) 0.063 Uiso 1 calc R .
H15C H -0.2329(16) 1.0164(12) 0.1100(7) 0.063 Uiso 1 calc R .
Li1 Li -0.1465(5) 0.9663(5) -0.0185(6) 0.031(3) Uani 1 d . .
Li2 Li -0.0577(5) 0.8664(5) 0.0220(6) 0.031(3) Uani 1 d . .
Li3 Li 0.0060(5) 1.0315(5) 0.1352(6) 0.036(3) Uani 1 d . .
Li4 Li -0.0823(5) 0.9562(5) 0.1249(6) 0.037(3) Uani 1 d . .
C16 C -0.0383(3) 1.0079(3) 0.2134(4) 0.036(2) Uani 1 d . .
C17 C -0.0502(4) 1.0067(3) 0.2676(4) 0.036(2) Uani 1 d . .
Si4 Si -0.06345(14) 1.00617(11) 0.35182(11) 0.0616(8) Uani 1 d . .
C18 C -0.0152(6) 1.0690(4) 0.3986(5) 0.141(6) Uani 1 d . .
H18A H -0.0197(35) 1.0684(28) 0.4439(12) 0.211 Uiso 1 calc R .
H18B H -0.0290(28) 1.1096(5) 0.3788(28) 0.211 Uiso 1 calc R .
H18C H 0.0286(8) 1.0623(24) 0.3978(38) 0.211 Uiso 1 calc R .
C19 C -0.0422(5) 0.9276(4) 0.3917(4) 0.089(3) Uani 1 d . .
H19A H -0.0440(29) 0.9298(9) 0.4378(9) 0.134 Uiso 1 calc R .
H19B H 0.0001(12) 0.9162(14) 0.3886(27) 0.134 Uiso 1 calc R .
H19C H -0.0718(18) 0.8959(7) 0.3695(20) 0.134 Uiso 1 calc R .
C20 C -0.1500(5) 1.0229(5) 0.3487(5) 0.126(5) Uani 1 d . .
H20A H -0.1604(11) 1.0653(15) 0.3321(39) 0.189 Uiso 1 calc R .
H20B H -0.1575(10) 1.0193(38) 0.3927(8) 0.189 Uiso 1 calc R .
H20C H -0.1761(5) 0.9926(25) 0.3198(32) 0.189 Uiso 1 calc R .
C21 C -0.1440(3) 0.8916(3) 0.0556(3) 0.028(2) Uani 1 d . .
C22 C -0.1755(3) 0.8737(3) 0.0948(3) 0.026(2) Uani 1 d . .
Si5 Si -0.22655(10) 0.84130(9) 0.14734(10) 0.0336(6) Uani 1 d . .
C23 C -0.2047(3) 0.8767(3) 0.2318(3) 0.050(2) Uani 1 d . .
H23A H -0.2302(15) 0.8579(15) 0.2593(7) 0.075 Uiso 1 calc R .
H23B H -0.2121(19) 0.9219(5) 0.2289(4) 0.075 Uiso 1 calc R .
H23C H -0.1605(6) 0.8688(18) 0.2511(9) 0.075 Uiso 1 calc R .
C24 C -0.3109(3) 0.8606(3) 0.1073(4) 0.045(2) Uani 1 d . .
H24A H -0.3158(5) 0.9060(3) 0.1029(19) 0.068 Uiso 1 calc R .
H24B H -0.3381(4) 0.8445(18) 0.1344(11) 0.068 Uiso 1 calc R .
H24C H -0.3221(7) 0.8412(17) 0.0640(9) 0.068 Uiso 1 calc R .
C25 C -0.2148(3) 0.7539(3) 0.1534(4) 0.043(2) Uani 1 d . .
H25A H -0.2398(16) 0.7363(4) 0.1820(17) 0.064 Uiso 1 calc R .
H25B H -0.1706(5) 0.7447(3) 0.1714(20) 0.064 Uiso 1 calc R .
H25C H -0.2279(19) 0.7353(4) 0.1098(5) 0.064 Uiso 1 calc R .
O1 O -0.2346(2) 0.9852(2) -0.0663(2) 0.0330(12) Uani 1 d . .
C26 C -0.1903(3) 1.0610(3) -0.1296(4) 0.051(2) Uani 1 d . .
H26A H -0.1998(5) 1.0900(16) -0.1667(14) 0.076 Uiso 1 calc R .
H26B H -0.1600(9) 1.0299(4) -0.1370(23) 0.076 Uiso 1 calc R .
H26C H -0.1727(12) 1.0843(17) -0.0895(9) 0.076 Uiso 1 calc R .
C27 C -0.2506(3) 1.0278(3) -0.1228(4) 0.043(2) Uani 1 d . .
H27A H -0.2818(3) 1.0589(3) -0.1161(4) 0.051 Uiso 1 calc R .
H27B H -0.2686(3) 1.0038(3) -0.1630(4) 0.051 Uiso 1 calc R .
C28 C -0.2899(3) 0.9508(3) -0.0565(4) 0.040(2) Uani 1 d . .
H28A H -0.2760(3) 0.9153(3) -0.0264(4) 0.049 Uiso 1 calc R .
H28B H -0.3128(3) 0.9334(3) -0.0989(4) 0.049 Uiso 1 calc R .
C29 C -0.3343(3) 0.9920(3) -0.0283(4) 0.051(2) Uani 1 d . .
H29A H -0.3670(13) 0.9660(4) -0.0173(21) 0.076 Uiso 1 calc R .
H29B H -0.3533(16) 1.0234(14) -0.0607(9) 0.076 Uiso 1 calc R .
H29C H -0.3109(5) 1.0130(17) 0.0112(13) 0.076 Uiso 1 calc R .
O2 O -0.0461(2) 0.7730(2) 0.0232(2) 0.0422(14) Uani 1 d . .
C30 C -0.1295(4) 0.6932(4) 0.0091(5) 0.095(4) Uani 1 d . .
H30A H -0.1526(22) 0.6664(22) 0.0331(5) 0.142 Uiso 1 calc R .
H30B H -0.1070(5) 0.6672(23) -0.0162(23) 0.142 Uiso 1 calc R .
H30C H -0.1588(20) 0.7204(4) -0.0206(21) 0.142 Uiso 1 calc R .
C31 C -0.0845(4) 0.7320(4) 0.0558(5) 0.069(3) Uani 1 d . .
H31A H -0.0564(4) 0.7042(4) 0.0871(5) 0.083 Uiso 1 calc R .
H31B H -0.1076(4) 0.7583(4) 0.0810(5) 0.083 Uiso 1 calc R .
C32 C 0.0029(3) 0.7386(3) 0.0029(4) 0.043(2) Uani 1 d . .
H32A H -0.0151(3) 0.7108(3) -0.0343(4) 0.052 Uiso 1 calc R .
H32B H 0.0262(3) 0.7126(3) 0.0394(4) 0.052 Uiso 1 calc R .
C33 C 0.0470(3) 0.7870(3) -0.0176(4) 0.045(2) Uani 1 d . .
H33A H 0.0802(12) 0.7651(3) -0.0326(21) 0.067 Uiso 1 calc R .
H33B H 0.0654(15) 0.8135(13) 0.0198(6) 0.067 Uiso 1 calc R .
H33C H 0.0233(5) 0.8130(14) -0.0531(14) 0.067 Uiso 1 calc R .
Fe2 Fe 0.5000 0.5000 1.0000 0.0188(4) Uani 1 d S .
C34 C 0.4352(3) 0.5577(3) 0.9525(3) 0.023(2) Uani 1 d . .
C35 C 0.3961(3) 0.5973(3) 0.9236(3) 0.024(2) Uani 1 d . .
C36 C 0.4834(3) 0.4428(3) 0.9239(3) 0.020(2) Uani 1 d . .
C37 C 0.4746(3) 0.4034(3) 0.8787(3) 0.021(2) Uani 1 d . .
C38 C 0.4400(3) 0.4507(3) 1.0358(3) 0.018(2) Uani 1 d . .
C39 C 0.4046(3) 0.4138(3) 1.0580(3) 0.020(2) Uani 1 d . .
Si6 Si 0.34834(9) 0.65668(9) 0.86901(10) 0.0302(5) Uani 1 d . .
Si7 Si 0.44787(9) 0.34445(9) 0.81193(9) 0.0273(5) Uani 1 d . .
Si8 Si 0.35346(10) 0.35428(9) 1.08603(10) 0.0343(6) Uani 1 d . .
C40 C 0.5172(3) 0.3024(3) 0.7923(4) 0.048(2) Uani 1 d . .
H40A H 0.5028(4) 0.2745(16) 0.7549(14) 0.072 Uiso 1 calc R .
H40B H 0.5384(12) 0.2779(17) 0.8302(8) 0.072 Uiso 1 calc R .
H40C H 0.5463(11) 0.3332(3) 0.7816(22) 0.072 Uiso 1 calc R .
C41 C 0.3957(3) 0.2843(3) 0.8395(3) 0.040(2) Uani 1 d . .
H41A H 0.3807(16) 0.2544(12) 0.8041(8) 0.059 Uiso 1 calc R .
H41B H 0.3601(11) 0.3055(4) 0.8506(20) 0.059 Uiso 1 calc R .
H41C H 0.4195(6) 0.2621(14) 0.8779(12) 0.059 Uiso 1 calc R .
C42 C 0.4028(3) 0.3855(3) 0.7364(3) 0.045(2) Uani 1 d . .
H42A H 0.3828(16) 0.3544(3) 0.7041(8) 0.068 Uiso 1 calc R .
H42B H 0.4313(5) 0.4112(15) 0.7179(12) 0.068 Uiso 1 calc R .
H42C H 0.3708(13) 0.4123(15) 0.7479(5) 0.068 Uiso 1 calc R .
C43 C 0.4008(3) 0.7100(3) 0.8330(3) 0.035(2) Uani 1 d . .
H43A H 0.3752(3) 0.7410(12) 0.8045(15) 0.053 Uiso 1 calc R .
H43B H 0.4241(14) 0.6850(4) 0.8076(16) 0.053 Uiso 1 calc R .
H43C H 0.4301(12) 0.7314(14) 0.8684(3) 0.053 Uiso 1 calc R .
C44 C 0.2924(3) 0.6153(3) 0.8005(3) 0.045(2) Uani 1 d . .
H44A H 0.3160(3) 0.5909(16) 0.7749(13) 0.068 Uiso 1 calc R .
H44B H 0.2665(14) 0.6462(3) 0.7722(12) 0.068 Uiso 1 calc R .
H44C H 0.2657(13) 0.5872(15) 0.8188(4) 0.068 Uiso 1 calc R .
C45 C 0.3010(3) 0.7055(3) 0.9158(4) 0.049(2) Uani 1 d . .
H45A H 0.2717(14) 0.7319(15) 0.8852(4) 0.073 Uiso 1 calc R .
H45B H 0.3292(4) 0.7319(15) 0.9475(15) 0.073 Uiso 1 calc R .
H45C H 0.2778(17) 0.6778(3) 0.9388(18) 0.073 Uiso 1 calc R .
C46 C 0.3358(4) 0.2897(3) 1.0228(4) 0.061(3) Uani 1 d . .
H46A H 0.3124(21) 0.2564(11) 1.0385(11) 0.092 Uiso 1 calc R .
H46B H 0.3750(4) 0.2728(16) 1.0156(18) 0.092 Uiso 1 calc R .
H46C H 0.3109(20) 0.3066(6) 0.9817(8) 0.092 Uiso 1 calc R .
C47 C 0.2781(4) 0.3924(4) 1.0938(4) 0.068(3) Uani 1 d . .
H47A H 0.2529(12) 0.3622(9) 1.1117(25) 0.102 Uiso 1 calc R .
H47B H 0.2548(12) 0.4063(22) 1.0507(5) 0.102 Uiso 1 calc R .
H47C H 0.2874(4) 0.4285(16) 1.1231(20) 0.102 Uiso 1 calc R .
C48 C 0.3958(4) 0.3199(4) 1.1675(4) 0.071(3) Uani 1 d . .
H48A H 0.3696(11) 0.2877(18) 1.1809(13) 0.106 Uiso 1 calc R .
H48B H 0.4042(22) 0.3530(6) 1.2005(7) 0.106 Uiso 1 calc R .
H48C H 0.4352(12) 0.3013(22) 1.1630(7) 0.106 Uiso 1 calc R .
Li5 Li 0.3542(5) 0.5183(5) 0.9965(6) 0.032(3) Uani 1 d . .
Li6 Li 0.4369(5) 0.5187(5) 1.1239(6) 0.029(3) Uani 1 d . .
Li7 Li 0.4878(6) 0.3677(5) 1.0068(6) 0.041(3) Uani 1 d . .
Li8 Li 0.5761(6) 0.3612(5) 0.9531(6) 0.039(3) Uani 1 d . .
Si9 Si 0.27958(10) 0.69032(9) 1.12579(10) 0.0332(6) Uani 1 d . .
C49 C 0.3555(3) 0.5804(3) 1.0838(3) 0.023(2) Uani 1 d . .
C50 C 0.3274(3) 0.6269(3) 1.0991(3) 0.025(2) Uani 1 d . .
C51 C 0.2000(3) 0.6903(3) 1.0695(3) 0.043(2) Uani 1 d . .
H51A H 0.1739(7) 0.7219(14) 1.0841(12) 0.064 Uiso 1 calc R .
H51B H 0.1809(8) 0.6490(7) 1.0701(16) 0.064 Uiso 1 calc R .
H51C H 0.2036(4) 0.7001(19) 1.0250(5) 0.064 Uiso 1 calc R .
C52 C 0.3180(3) 0.7694(3) 1.1236(4) 0.041(2) Uani 1 d . .
H52A H 0.2909(9) 0.8022(3) 1.1341(20) 0.061 Uiso 1 calc R .
H52B H 0.3251(17) 0.7767(9) 1.0799(6) 0.061 Uiso 1 calc R .
H52C H 0.3581(10) 0.7701(7) 1.1557(14) 0.061 Uiso 1 calc R .
C53 C 0.2724(3) 0.6723(3) 1.2126(3) 0.044(2) Uani 1 d . .
H53A H 0.2478(17) 0.7051(11) 1.2274(8) 0.065 Uiso 1 calc R .
H53B H 0.3141(4) 0.6708(19) 1.2416(5) 0.065 Uiso 1 calc R .
H53C H 0.2517(17) 0.6319(10) 1.2132(5) 0.065 Uiso 1 calc R .
Si10 Si 0.52380(10) 0.14186(9) 1.02204(10) 0.0327(5) Uani 1 d . .
C54 C 0.5304(3) 0.2816(3) 0.9845(3) 0.028(2) Uani 1 d . .
C55 C 0.5259(3) 0.2255(3) 0.9972(3) 0.027(2) Uani 1 d . .
C56 C 0.4980(4) 0.0915(3) 0.9463(4) 0.047(2) Uani 1 d . .
H56A H 0.4959(19) 0.0477(4) 0.9592(4) 0.071 Uiso 1 calc R .
H56B H 0.5280(11) 0.0957(16) 0.9186(11) 0.071 Uiso 1 calc R .
H56C H 0.4567(9) 0.1051(13) 0.9219(11) 0.071 Uiso 1 calc R .
C57 C 0.4670(3) 0.1332(3) 1.0779(4) 0.049(2) Uani 1 d . .
H57A H 0.4640(16) 0.0890(4) 1.0891(18) 0.074 Uiso 1 calc R .
H57B H 0.4258(6) 0.1486(19) 1.0553(9) 0.074 Uiso 1 calc R .
H57C H 0.4822(11) 0.1575(17) 1.1178(10) 0.074 Uiso 1 calc R .
C58 C 0.6038(3) 0.1168(3) 1.0693(4) 0.050(2) Uani 1 d . .
H58A H 0.6028(6) 0.0725(6) 1.0809(19) 0.075 Uiso 1 calc R .
H58B H 0.6160(9) 0.1418(14) 1.1092(11) 0.075 Uiso 1 calc R .
H58C H 0.6341(5) 0.1230(19) 1.0423(9) 0.075 Uiso 1 calc R .
O3 O 0.2660(2) 0.4987(2) 0.9505(2) 0.0467(14) Uani 1 d . .
C59 C 0.1608(5) 0.5301(10) 0.9502(7) 0.261(13) Uani 1 d . .
H59A H 0.1436(9) 0.5722(14) 0.9409(93) 0.392 Uiso 1 calc R .
H59B H 0.1438(9) 0.5111(85) 0.9848(40) 0.392 Uiso 1 calc R .
H59C H 0.1495(5) 0.5045(79) 0.9106(57) 0.392 Uiso 1 calc R .
C60 C 0.2115(5) 0.5328(7) 0.9660(7) 0.167(8) Uani 1 d . .
H60A H 0.2190(5) 0.5291(7) 1.0141(7) 0.201 Uiso 1 calc R .
H60B H 0.2204(5) 0.5771(7) 0.9579(7) 0.201 Uiso 1 calc R .
C61 C 0.2481(4) 0.4593(4) 0.8944(4) 0.062(3) Uani 1 d . .
H61A H 0.2208(4) 0.4827(4) 0.8582(4) 0.075 Uiso 1 calc R .
H61B H 0.2246(4) 0.4228(4) 0.9049(4) 0.075 Uiso 1 calc R .
C62 C 0.3064(3) 0.4373(4) 0.8736(4) 0.061(3) Uani 1 d . .
H62A H 0.2943(3) 0.4128(20) 0.8333(14) 0.091 Uiso 1 calc R .
H62B H 0.3316(12) 0.4112(19) 0.9082(11) 0.091 Uiso 1 calc R .
H62C H 0.3309(12) 0.4736(4) 0.8661(24) 0.091 Uiso 1 calc R .
O4 O 0.4428(2) 0.5016(2) 1.2191(2) 0.0418(13) Uani 1 d . .
C63 C 0.5389(4) 0.4426(3) 1.2265(4) 0.057(2) Uani 1 d . .
H63A H 0.5717(12) 0.4197(20) 1.2569(7) 0.085 Uiso 1 calc R .
H63B H 0.5571(17) 0.4787(4) 1.2089(21) 0.085 Uiso 1 calc R .
H63C H 0.5190(5) 0.4149(18) 1.1906(15) 0.085 Uiso 1 calc R .
C64 C 0.4896(4) 0.4654(4) 1.2629(4) 0.048(2) Uani 1 d . .
H64A H 0.4700(4) 0.4290(4) 1.2793(4) 0.058 Uiso 1 calc R .
H64B H 0.5099(4) 0.4914(4) 1.3008(4) 0.058 Uiso 1 calc R .
C65 C 0.4001(4) 0.5336(4) 1.2535(4) 0.057(2) Uani 1 d . .
H65A H 0.3761(4) 0.5656(4) 1.2242(4) 0.068 Uiso 1 calc R .
H65B H 0.4252(4) 0.5553(4) 1.2923(4) 0.068 Uiso 1 calc R .
C66 C 0.3551(4) 0.4899(4) 1.2752(5) 0.083(3) Uani 1 d . .
H66A H 0.3271(19) 0.5140(5) 1.2958(28) 0.125 Uiso 1 calc R .
H66B H 0.3784(4) 0.4597(19) 1.3066(23) 0.125 Uiso 1 calc R .
H66C H 0.3306(20) 0.4675(21) 1.2372(6) 0.125 Uiso 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'
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'
Si Si 0.0817 0.0704 '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
C3 Fe1 C3 179.999(1) 3_575 . ?
C3 Fe1 C5 87.0(3) 3_575 . ?
C3 Fe1 C5 93.0(3) . . ?
C3 Fe1 C5 93.0(3) 3_575 3_575 ?
C3 Fe1 C5 87.0(3) . 3_575 ?
C5 Fe1 C5 179.996(1) . 3_575 ?
C3 Fe1 C1 92.4(3) 3_575 . ?
C3 Fe1 C1 87.6(3) . . ?
C5 Fe1 C1 91.1(2) . . ?
C5 Fe1 C1 88.9(2) 3_575 . ?
C3 Fe1 C1 87.6(3) 3_575 3_575 ?
C3 Fe1 C1 92.4(3) . 3_575 ?
C5 Fe1 C1 88.9(2) . 3_575 ?
C5 Fe1 C1 91.1(2) 3_575 3_575 ?
C1 Fe1 C1 180.0 . 3_575 ?
C3 Fe1 Li3 50.6(3) 3_575 . ?
C3 Fe1 Li3 129.4(3) . . ?
C5 Fe1 Li3 54.2(3) . . ?
C5 Fe1 Li3 125.8(3) 3_575 . ?
C1 Fe1 Li3 125.2(3) . . ?
C1 Fe1 Li3 54.8(3) 3_575 . ?
C3 Fe1 Li3 129.4(3) 3_575 3_575 ?
C3 Fe1 Li3 50.6(3) . 3_575 ?
C5 Fe1 Li3 125.8(3) . 3_575 ?
C5 Fe1 Li3 54.2(3) 3_575 3_575 ?
C1 Fe1 Li3 54.8(3) . 3_575 ?
C1 Fe1 Li3 125.2(3) 3_575 3_575 ?
Li3 Fe1 Li3 180.0 . 3_575 ?
C3 Fe1 Li2 46.4(3) 3_575 3_575 ?
C3 Fe1 Li2 133.6(3) . 3_575 ?
C5 Fe1 Li2 93.6(3) . 3_575 ?
C5 Fe1 Li2 86.4(3) 3_575 3_575 ?
C1 Fe1 Li2 46.5(3) . 3_575 ?
C1 Fe1 Li2 133.5(3) 3_575 3_575 ?
Li3 Fe1 Li2 90.2(3) . 3_575 ?
Li3 Fe1 Li2 89.8(3) 3_575 3_575 ?
C3 Fe1 Li2 133.6(3) 3_575 . ?
C3 Fe1 Li2 46.4(3) . . ?
C5 Fe1 Li2 86.4(3) . . ?
C5 Fe1 Li2 93.6(3) 3_575 . ?
C1 Fe1 Li2 133.5(3) . . ?
C1 Fe1 Li2 46.5(3) 3_575 . ?
Li3 Fe1 Li2 89.8(3) . . ?
Li3 Fe1 Li2 90.2(3) 3_575 . ?
Li2 Fe1 Li2 180.0 3_575 . ?
C3 Fe1 Li1 47.1(3) 3_575 3_575 ?
C3 Fe1 Li1 132.9(3) . 3_575 ?
C5 Fe1 Li1 133.7(3) . 3_575 ?
C5 Fe1 Li1 46.3(3) 3_575 3_575 ?
C1 Fe1 Li1 86.5(3) . 3_575 ?
C1 Fe1 Li1 93.5(3) 3_575 3_575 ?
Li3 Fe1 Li1 90.6(3) . 3_575 ?
Li3 Fe1 Li1 89.4(3) 3_575 3_575 ?
Li2 Fe1 Li1 53.3(3) 3_575 3_575 ?
Li2 Fe1 Li1 126.7(3) . 3_575 ?
C3 Fe1 Li1 132.9(3) 3_575 . ?
C3 Fe1 Li1 47.1(3) . . ?
C5 Fe1 Li1 46.3(3) . . ?
C5 Fe1 Li1 133.7(3) 3_575 . ?
C1 Fe1 Li1 93.5(3) . . ?
C1 Fe1 Li1 86.5(3) 3_575 . ?
Li3 Fe1 Li1 89.4(3) . . ?
Li3 Fe1 Li1 90.6(3) 3_575 . ?
Li2 Fe1 Li1 126.7(3) 3_575 . ?
Li2 Fe1 Li1 53.3(3) . . ?
Li1 Fe1 Li1 180.0 3_575 . ?
C2 C1 Fe1 176.3(5) . . ?
C2 C1 Li2 85.6(5) . 3_575 ?
Fe1 C1 Li2 95.7(4) . 3_575 ?
C2 C1 Li3 94.0(5) . 3_575 ?
Fe1 C1 Li3 82.6(4) . 3_575 ?
Li2 C1 Li3 131.8(5) 3_575 3_575 ?
C2 C1 Li4 74.1(5) . 3_575 ?
Fe1 C1 Li4 102.9(4) . 3_575 ?
Li2 C1 Li4 74.7(4) 3_575 3_575 ?
Li3 C1 Li4 59.1(4) 3_575 3_575 ?
C1 C2 Si1 170.4(6) . . ?
C1 C2 Li2 65.1(5) . 3_575 ?
Si1 C2 Li2 122.9(4) . 3_575 ?
C1 C2 Li4 78.1(5) . 3_575 ?
Si1 C2 Li4 108.8(4) . 3_575 ?
Li2 C2 Li4 71.9(4) 3_575 3_575 ?
C1 C2 Li3 59.1(5) . 3_575 ?
Si1 C2 Li3 118.8(4) . 3_575 ?
Li2 C2 Li3 107.6(4) 3_575 3_575 ?
Li4 C2 Li3 55.2(4) 3_575 3_575 ?
C4 C3 Fe1 174.5(5) . . ?
C4 C3 Li3 87.6(5) . 3_575 ?
Fe1 C3 Li3 87.0(4) . 3_575 ?
C4 C3 Li2 88.5(5) . . ?
Fe1 C3 Li2 96.3(4) . . ?
Li3 C3 Li2 142.3(5) 3_575 . ?
C4 C3 Li1 87.7(5) . . ?
Fe1 C3 Li1 96.1(4) . . ?
Li3 C3 Li1 141.7(5) 3_575 . ?
Li2 C3 Li1 75.5(4) . . ?
C3 C4 Si2 173.5(5) . . ?
C3 C4 Li3 62.1(5) . 3_575 ?
Si2 C4 Li3 111.5(4) . 3_575 ?
C3 C4 Li2 62.5(5) . . ?
Si2 C4 Li2 122.1(4) . . ?
Li3 C4 Li2 113.9(5) 3_575 . ?
C3 C4 Li1 63.6(5) . . ?
Si2 C4 Li1 121.8(4) . . ?
Li3 C4 Li1 114.6(4) 3_575 . ?
Li2 C4 Li1 66.2(4) . . ?
C6 C5 Fe1 174.2(6) . . ?
C6 C5 Li1 85.2(5) . . ?
Fe1 C5 Li1 96.7(4) . . ?
C6 C5 Li3 91.2(5) . . ?
Fe1 C5 Li3 83.4(4) . . ?
Li1 C5 Li3 132.4(5) . . ?
C6 C5 Li4 71.5(5) . . ?
Fe1 C5 Li4 103.7(4) . . ?
Li1 C5 Li4 74.5(4) . . ?
Li3 C5 Li4 59.6(4) . . ?
C5 C6 Si3 169.2(5) . . ?
C5 C6 Li4 80.3(5) . . ?
Si3 C6 Li4 109.3(4) . . ?
C5 C6 Li1 65.5(5) . . ?
Si3 C6 Li1 121.3(4) . . ?
Li4 C6 Li1 72.6(4) . . ?
C5 C6 Li3 60.9(5) . . ?
Si3 C6 Li3 119.7(4) . . ?
Li4 C6 Li3 56.7(4) . . ?
Li1 C6 Li3 109.6(4) . . ?
C2 Si1 C7 110.8(3) . . ?
C2 Si1 C8 111.1(3) . . ?
C7 Si1 C8 107.9(3) . . ?
C2 Si1 C9 109.1(3) . . ?
C7 Si1 C9 109.0(4) . . ?
C8 Si1 C9 108.9(3) . . ?
C10 Si2 C12 112.5(5) . . ?
C10 Si2 C4 107.5(4) . . ?
C12 Si2 C4 110.0(3) . . ?
C10 Si2 C11 110.3(6) . . ?
C12 Si2 C11 106.7(5) . . ?
C4 Si2 C11 109.8(4) . . ?
C13 Si3 C6 107.6(3) . . ?
C13 Si3 C14 110.2(3) . . ?
C6 Si3 C14 110.7(3) . . ?
C13 Si3 C15 109.8(3) . . ?
C6 Si3 C15 110.2(3) . . ?
C14 Si3 C15 108.3(3) . . ?
O1 Li1 C21 111.1(5) . . ?
O1 Li1 C5 128.7(6) . . ?
C21 Li1 C5 103.2(5) . . ?
O1 Li1 C3 131.3(6) . . ?
C21 Li1 C3 101.4(5) . . ?
C5 Li1 C3 73.7(4) . . ?
O1 Li1 C6 107.5(5) . . ?
C21 Li1 C6 97.5(5) . . ?
C5 Li1 C6 29.2(2) . . ?
C3 Li1 C6 102.9(5) . . ?
O1 Li1 C4 108.5(5) . . ?
C21 Li1 C4 99.3(5) . . ?
C5 Li1 C4 102.0(5) . . ?
C3 Li1 C4 28.7(2) . . ?
C6 Li1 C4 131.1(5) . . ?
O1 Li1 Li2 143.7(6) . . ?
C21 Li1 Li2 50.0(4) . . ?
C5 Li1 Li2 87.6(4) . . ?
C3 Li1 Li2 51.4(3) . . ?
C6 Li1 Li2 105.8(5) . . ?
C4 Li1 Li2 56.4(3) . . ?
O1 Li1 Li4 133.5(6) . . ?
C21 Li1 Li4 47.2(3) . . ?
C5 Li1 Li4 56.9(4) . . ?
C3 Li1 Li4 95.2(5) . . ?
C6 Li1 Li4 53.0(3) . . ?
C4 Li1 Li4 115.0(5) . . ?
Li2 Li1 Li4 61.6(4) . . ?
O1 Li1 Fe1 146.6(5) . . ?
C21 Li1 Fe1 102.3(4) . . ?
C5 Li1 Fe1 37.0(2) . . ?
C3 Li1 Fe1 36.9(2) . . ?
C6 Li1 Fe1 66.1(3) . . ?
C4 Li1 Fe1 65.5(3) . . ?
Li2 Li1 Fe1 62.7(3) . . ?
Li4 Li1 Fe1 70.9(3) . . ?
O2 Li2 C21 110.4(5) . . ?
O2 Li2 C3 132.4(6) . . ?
C21 Li2 C3 102.5(5) . . ?
O2 Li2 C1 126.3(6) . 3_575 ?
C21 Li2 C1 103.8(5) . 3_575 ?
C3 Li2 C1 74.9(4) . 3_575 ?
O2 Li2 C2 103.9(5) . 3_575 ?
C21 Li2 C2 98.7(5) . 3_575 ?
C3 Li2 C2 104.1(5) . 3_575 ?
C1 Li2 C2 29.3(2) 3_575 3_575 ?
O2 Li2 C4 109.8(5) . . ?
C21 Li2 C4 99.7(5) . . ?
C3 Li2 C4 29.0(2) . . ?
C1 Li2 C4 103.6(5) 3_575 . ?
C2 Li2 C4 132.6(5) 3_575 . ?
O2 Li2 Li1 144.4(6) . . ?
C21 Li2 Li1 49.4(4) . . ?
C3 Li2 Li1 53.1(4) . . ?
C1 Li2 Li1 89.2(4) 3_575 . ?
C2 Li2 Li1 107.9(5) 3_575 . ?
C4 Li2 Li1 57.4(4) . . ?
O2 Li2 Li4 131.5(6) . . ?
C21 Li2 Li4 47.1(4) . . ?
C3 Li2 Li4 96.2(4) . . ?
C1 Li2 Li4 57.3(4) 3_575 . ?
C2 Li2 Li4 54.6(3) 3_575 . ?
C4 Li2 Li4 115.8(5) . . ?
Li1 Li2 Li4 61.5(4) . . ?
O2 Li2 Fe1 146.5(5) . . ?
C21 Li2 Fe1 102.9(4) . . ?
C3 Li2 Fe1 37.4(2) . . ?
C1 Li2 Fe1 37.8(2) 3_575 . ?
C2 Li2 Fe1 67.1(3) 3_575 . ?
C4 Li2 Fe1 66.4(3) . . ?
Li1 Li2 Fe1 64.0(3) . . ?
Li4 Li2 Fe1 71.3(3) . . ?
C16 Li3 C3 177.2(7) . 3_575 ?
C16 Li3 C5 110.9(5) . . ?
C3 Li3 C5 71.7(4) 3_575 . ?
C16 Li3 C1 109.7(5) . 3_575 ?
C3 Li3 C1 72.0(4) 3_575 3_575 ?
C5 Li3 C1 71.0(4) . 3_575 ?
C16 Li3 Li4 55.7(4) . . ?
C3 Li3 Li4 127.0(6) 3_575 . ?
C5 Li3 Li4 65.6(4) . . ?
C1 Li3 Li4 65.7(4) 3_575 . ?
C16 Li3 C4 147.0(6) . 3_575 ?
C3 Li3 C4 30.3(3) 3_575 3_575 ?
C5 Li3 C4 96.4(5) . 3_575 ?
C1 Li3 C4 96.2(5) 3_575 3_575 ?
Li4 Li3 C4 157.3(6) . 3_575 ?
C16 Li3 C6 87.4(4) . . ?
C3 Li3 C6 94.8(5) 3_575 . ?
C5 Li3 C6 27.9(2) . . ?
C1 Li3 C6 92.5(5) 3_575 . ?
Li4 Li3 C6 58.2(4) . . ?
C4 Li3 C6 112.1(5) 3_575 . ?
C16 Li3 C2 87.0(4) . 3_575 ?
C3 Li3 C2 94.1(4) 3_575 3_575 ?
C5 Li3 C2 92.1(4) . 3_575 ?
C1 Li3 C2 26.9(2) 3_575 3_575 ?
Li4 Li3 C2 58.9(4) . 3_575 ?
C4 Li3 C2 110.9(5) 3_575 3_575 ?
C6 Li3 C2 106.2(4) . 3_575 ?
C16 Li3 Fe1 140.2(5) . . ?
C3 Li3 Fe1 42.4(3) 3_575 . ?
C5 Li3 Fe1 42.4(3) . . ?
C1 Li3 Fe1 42.6(3) 3_575 . ?
Li4 Li3 Fe1 84.6(5) . . ?
C4 Li3 Fe1 72.7(3) 3_575 . ?
C6 Li3 Fe1 70.2(3) . . ?
C2 Li3 Fe1 69.5(3) 3_575 . ?
C16 Li4 C21 162.2(7) . . ?
C16 Li4 Li3 54.3(4) . . ?
C21 Li4 Li3 143.4(7) . . ?
C16 Li4 C6 91.1(5) . . ?
C21 Li4 C6 98.7(5) . . ?
Li3 Li4 C6 65.1(4) . . ?
C16 Li4 C2 90.6(5) . 3_575 ?
C21 Li4 C2 97.9(5) . 3_575 ?
Li3 Li4 C2 65.9(4) . 3_575 ?
C6 Li4 C2 117.1(5) . 3_575 ?
C16 Li4 C5 100.7(5) . . ?
C21 Li4 C5 94.9(5) . . ?
Li3 Li4 C5 54.8(4) . . ?
C6 Li4 C5 28.2(2) . . ?
C2 Li4 C5 90.2(4) 3_575 . ?
C16 Li4 C1 99.9(5) . 3_575 ?
C21 Li4 C1 94.8(5) . 3_575 ?
Li3 Li4 C1 55.2(4) . 3_575 ?
C6 Li4 C1 90.6(4) . 3_575 ?
C2 Li4 C1 27.7(2) 3_575 3_575 ?
C5 Li4 C1 63.0(3) . 3_575 ?
C16 Li4 C22 134.5(6) . . ?
C21 Li4 C22 27.8(2) . . ?
Li3 Li4 C22 171.2(6) . . ?
C6 Li4 C22 111.4(5) . . ?
C2 Li4 C22 111.0(4) 3_575 . ?
C5 Li4 C22 118.0(5) . . ?
C1 Li4 C22 118.1(5) 3_575 . ?
C16 Li4 Li1 145.5(6) . . ?
C21 Li4 Li1 47.1(4) . . ?
Li3 Li4 Li1 102.5(5) . . ?
C6 Li4 Li1 54.4(3) . . ?
C2 Li4 Li1 103.0(5) 3_575 . ?
C5 Li4 Li1 48.6(3) . . ?
C1 Li4 Li1 80.8(4) 3_575 . ?
C22 Li4 Li1 69.7(4) . . ?
C16 Li4 Li2 144.1(6) . . ?
C21 Li4 Li2 47.4(4) . . ?
Li3 Li4 Li2 102.0(5) . . ?
C6 Li4 Li2 103.0(5) . . ?
C2 Li4 Li2 53.5(3) 3_575 . ?
C5 Li4 Li2 79.9(4) . . ?
C1 Li4 Li2 47.9(3) 3_575 . ?
C22 Li4 Li2 70.5(4) . . ?
Li1 Li4 Li2 56.9(4) . . ?
C17 C16 Li3 160.8(7) . . ?
C17 C16 Li4 129.2(7) . . ?
Li3 C16 Li4 70.0(5) . . ?
C16 C17 Si4 176.7(7) . . ?
C18 Si4 C17 107.8(4) . . ?
C18 Si4 C19 110.9(5) . . ?
C17 Si4 C19 110.6(4) . . ?
C18 Si4 C20 109.0(5) . . ?
C17 Si4 C20 109.7(4) . . ?
C19 Si4 C20 108.8(4) . . ?
C22 C21 Li1 138.8(6) . . ?
C22 C21 Li4 96.1(6) . . ?
Li1 C21 Li4 85.7(5) . . ?
C22 C21 Li2 140.5(6) . . ?
Li1 C21 Li2 80.6(5) . . ?
Li4 C21 Li2 85.5(5) . . ?
C21 C22 Si5 174.4(6) . . ?
C21 C22 Li4 56.1(5) . . ?
Si5 C22 Li4 129.4(4) . . ?
C22 Si5 C25 108.3(3) . . ?
C22 Si5 C23 110.3(3) . . ?
C25 Si5 C23 109.4(3) . . ?
C22 Si5 C24 108.3(3) . . ?
C25 Si5 C24 110.5(3) . . ?
C23 Si5 C24 110.0(3) . . ?
C27 O1 C28 111.6(5) . . ?
C27 O1 Li1 123.5(5) . . ?
C28 O1 Li1 124.1(5) . . ?
O1 C27 C26 107.9(6) . . ?
O1 C28 C29 112.7(5) . . ?
C32 O2 C31 112.1(5) . . ?
C32 O2 Li2 126.9(5) . . ?
C31 O2 Li2 120.4(5) . . ?
C30 C31 O2 112.8(8) . . ?
O2 C32 C33 107.5(5) . . ?
C38 Fe2 C38 179.997(1) 3_667 . ?
C38 Fe2 C34 86.7(2) 3_667 . ?
C38 Fe2 C34 93.3(3) . . ?
C38 Fe2 C34 93.3(3) 3_667 3_667 ?
C38 Fe2 C34 86.7(3) . 3_667 ?
C34 Fe2 C34 179.996(2) . 3_667 ?
C38 Fe2 C36 87.9(2) 3_667 3_667 ?
C38 Fe2 C36 92.1(2) . 3_667 ?
C34 Fe2 C36 90.1(3) . 3_667 ?
C34 Fe2 C36 89.9(3) 3_667 3_667 ?
C38 Fe2 C36 92.1(2) 3_667 . ?
C38 Fe2 C36 87.8(2) . . ?
C34 Fe2 C36 89.9(3) . . ?
C34 Fe2 C36 90.1(3) 3_667 . ?
C36 Fe2 C36 179.998(1) 3_667 . ?
C38 Fe2 Li7 50.9(3) 3_667 3_667 ?
C38 Fe2 Li7 129.1(3) . 3_667 ?
C34 Fe2 Li7 54.6(3) . 3_667 ?
C34 Fe2 Li7 125.4(3) 3_667 3_667 ?
C36 Fe2 Li7 54.9(3) 3_667 3_667 ?
C36 Fe2 Li7 125.1(3) . 3_667 ?
C38 Fe2 Li7 129.1(3) 3_667 . ?
C38 Fe2 Li7 50.9(3) . . ?
C34 Fe2 Li7 125.4(3) . . ?
C34 Fe2 Li7 54.6(3) 3_667 . ?
C36 Fe2 Li7 125.1(3) 3_667 . ?
C36 Fe2 Li7 54.9(3) . . ?
Li7 Fe2 Li7 180.000(1) 3_667 . ?
C38 Fe2 Li5 47.2(3) 3_667 3_667 ?
C38 Fe2 Li5 132.8(3) . 3_667 ?
C34 Fe2 Li5 133.5(3) . 3_667 ?
C34 Fe2 Li5 46.5(3) 3_667 3_667 ?
C36 Fe2 Li5 93.4(3) 3_667 3_667 ?
C36 Fe2 Li5 86.6(3) . 3_667 ?
Li7 Fe2 Li5 91.0(3) 3_667 3_667 ?
Li7 Fe2 Li5 89.0(3) . 3_667 ?
C38 Fe2 Li5 132.8(3) 3_667 . ?
C38 Fe2 Li5 47.2(3) . . ?
C34 Fe2 Li5 46.5(3) . . ?
C34 Fe2 Li5 133.5(3) 3_667 . ?
C36 Fe2 Li5 86.6(3) 3_667 . ?
C36 Fe2 Li5 93.4(3) . . ?
Li7 Fe2 Li5 89.0(3) 3_667 . ?
Li7 Fe2 Li5 91.0(3) . . ?
Li5 Fe2 Li5 179.998(1) 3_667 . ?
C38 Fe2 Li6 133.5(3) 3_667 . ?
C38 Fe2 Li6 46.5(3) . . ?
C34 Fe2 Li6 86.4(3) . . ?
C34 Fe2 Li6 93.6(3) 3_667 . ?
C36 Fe2 Li6 46.3(3) 3_667 . ?
C36 Fe2 Li6 133.7(3) . . ?
Li7 Fe2 Li6 88.9(3) 3_667 . ?
Li7 Fe2 Li6 91.1(3) . . ?
Li5 Fe2 Li6 127.2(3) 3_667 . ?
Li5 Fe2 Li6 52.8(3) . . ?
C38 Fe2 Li6 46.5(3) 3_667 3_667 ?
C38 Fe2 Li6 133.5(3) . 3_667 ?
C34 Fe2 Li6 93.6(3) . 3_667 ?
C34 Fe2 Li6 86.4(3) 3_667 3_667 ?
C36 Fe2 Li6 133.7(3) 3_667 3_667 ?
C36 Fe2 Li6 46.3(3) . 3_667 ?
Li7 Fe2 Li6 91.1(3) 3_667 3_667 ?
Li7 Fe2 Li6 88.9(3) . 3_667 ?
Li5 Fe2 Li6 52.8(3) 3_667 3_667 ?
Li5 Fe2 Li6 127.2(3) . 3_667 ?
Li6 Fe2 Li6 179.997(2) . 3_667 ?
C35 C34 Fe2 176.3(6) . . ?
C35 C34 Li7 94.3(6) . 3_667 ?
Fe2 C34 Li7 82.0(4) . 3_667 ?
C35 C34 Li5 86.3(5) . . ?
Fe2 C34 Li5 95.9(4) . . ?
Li7 C34 Li5 130.7(5) 3_667 . ?
C35 C34 Li8 75.7(5) . 3_667 ?
Fe2 C34 Li8 102.0(4) . 3_667 ?
Li7 C34 Li8 58.2(4) 3_667 3_667 ?
Li5 C34 Li8 74.5(4) . 3_667 ?
C34 C35 Si6 168.6(5) . . ?
C34 C35 Li5 64.7(5) . . ?
Si6 C35 Li5 125.5(4) . . ?
C34 C35 Li8 77.1(5) . 3_667 ?
Si6 C35 Li8 110.0(4) . 3_667 ?
Li5 C35 Li8 71.1(4) . 3_667 ?
C34 C35 Li7 58.4(5) . 3_667 ?
Si6 C35 Li7 117.9(4) . 3_667 ?
Li5 C35 Li7 106.1(4) . 3_667 ?
Li8 C35 Li7 54.2(4) 3_667 3_667 ?
C37 C36 Fe2 175.7(5) . . ?
C37 C36 Li7 94.4(5) . . ?
Fe2 C36 Li7 81.6(4) . . ?
C37 C36 Li6 85.0(5) . 3_667 ?
Fe2 C36 Li6 96.4(4) . 3_667 ?
Li7 C36 Li6 130.2(5) . 3_667 ?
C37 C36 Li8 73.1(5) . . ?
Fe2 C36 Li8 103.3(4) . . ?
Li7 C36 Li8 58.7(4) . . ?
Li6 C36 Li8 73.8(4) 3_667 . ?
C36 C37 Si7 170.8(6) . . ?
C36 C37 Li6 66.0(5) . 3_667 ?
Si7 C37 Li6 121.8(4) . 3_667 ?
C36 C37 Li8 79.2(5) . . ?
Si7 C37 Li8 107.3(4) . . ?
Li6 C37 Li8 71.6(4) 3_667 . ?
C36 C37 Li7 58.6(4) . . ?
Si7 C37 Li7 119.4(4) . . ?
Li6 C37 Li7 106.8(4) 3_667 . ?
Li8 C37 Li7 55.0(4) . . ?
C39 C38 Fe2 173.9(5) . . ?
C39 C38 Li7 88.5(5) . . ?
Fe2 C38 Li7 85.5(4) . . ?
C39 C38 Li6 87.9(5) . . ?
Fe2 C38 Li6 96.4(4) . . ?
Li7 C38 Li6 143.7(5) . . ?
C39 C38 Li5 90.0(5) . . ?
Fe2 C38 Li5 95.2(4) . . ?
Li7 C38 Li5 141.5(5) . . ?
Li6 C38 Li5 74.6(4) . . ?
C38 C39 Si8 175.3(5) . . ?
C38 C39 Li7 61.3(4) . . ?
Si8 C39 Li7 114.4(4) . . ?
C38 C39 Li6 63.4(4) . . ?
Si8 C39 Li6 121.1(4) . . ?
Li7 C39 Li6 114.8(4) . . ?
C38 C39 Li5 61.8(4) . . ?
Si8 C39 Li5 120.1(4) . . ?
Li7 C39 Li5 112.3(4) . . ?
Li6 C39 Li5 65.1(4) . . ?
C35 Si6 C44 109.1(3) . . ?
C35 Si6 C43 110.2(3) . . ?
C44 Si6 C43 109.1(3) . . ?
C35 Si6 C45 110.7(3) . . ?
C44 Si6 C45 108.3(3) . . ?
C43 Si6 C45 109.4(3) . . ?
C37 Si7 C42 109.4(3) . . ?
C37 Si7 C40 110.5(3) . . ?
C42 Si7 C40 109.4(3) . . ?
C37 Si7 C41 109.5(3) . . ?
C42 Si7 C41 109.5(3) . . ?
C40 Si7 C41 108.6(3) . . ?
C39 Si8 C47 109.6(3) . . ?
C39 Si8 C46 108.3(3) . . ?
C47 Si8 C46 109.4(4) . . ?
C39 Si8 C48 109.8(3) . . ?
C47 Si8 C48 110.3(4) . . ?
C46 Si8 C48 109.3(4) . . ?
O3 Li5 C49 110.2(5) . . ?
O3 Li5 C34 128.6(6) . . ?
C49 Li5 C34 104.0(5) . . ?
O3 Li5 C38 130.2(6) . . ?
C49 Li5 C38 102.4(5) . . ?
C34 Li5 C38 74.9(4) . . ?
O3 Li5 C35 106.7(5) . . ?
C49 Li5 C35 99.1(4) . . ?
C34 Li5 C35 29.0(2) . . ?
C38 Li5 C35 103.9(5) . . ?
O3 Li5 C39 107.8(5) . . ?
C49 Li5 C39 99.8(5) . . ?
C34 Li5 C39 102.7(5) . . ?
C38 Li5 C39 28.2(2) . . ?
C35 Li5 C39 131.5(5) . . ?
O3 Li5 Li6 141.9(6) . . ?
C49 Li5 Li6 49.8(4) . . ?
C34 Li5 Li6 89.5(5) . . ?
C38 Li5 Li6 52.7(4) . . ?
C35 Li5 Li6 108.4(5) . . ?
C39 Li5 Li6 56.7(3) . . ?
O3 Li5 Li8 134.1(5) . 3_667 ?
C49 Li5 Li8 46.6(3) . 3_667 ?
C34 Li5 Li8 57.9(4) . 3_667 ?
C38 Li5 Li8 95.6(5) . 3_667 ?
C35 Li5 Li8 55.8(3) . 3_667 ?
C39 Li5 Li8 114.5(5) . 3_667 ?
Li6 Li5 Li8 61.0(4) . 3_667 ?
O3 Li5 Fe2 146.7(5) . . ?
C49 Li5 Fe2 103.1(4) . . ?
C34 Li5 Fe2 37.6(2) . . ?
C38 Li5 Fe2 37.5(2) . . ?
C35 Li5 Fe2 66.7(3) . . ?
C39 Li5 Fe2 65.7(3) . . ?
Li6 Li5 Fe2 64.1(3) . . ?
Li8 Li5 Fe2 71.1(3) 3_667 . ?
O4 Li6 C49 110.3(5) . . ?
O4 Li6 C36 127.1(6) . 3_667 ?
C49 Li6 C36 104.1(5) . 3_667 ?
O4 Li6 C38 131.3(5) . . ?
C49 Li6 C38 103.4(5) . . ?
C36 Li6 C38 73.9(4) 3_667 . ?
O4 Li6 C37 105.2(5) . 3_667 ?
C49 Li6 C37 99.0(4) . 3_667 ?
C36 Li6 C37 29.0(2) 3_667 3_667 ?
C38 Li6 C37 102.9(5) . 3_667 ?
O4 Li6 C39 108.4(5) . . ?
C49 Li6 C39 101.9(5) . . ?
C36 Li6 C39 102.0(5) 3_667 . ?
C38 Li6 C39 28.6(2) . . ?
C37 Li6 C39 130.6(5) 3_667 . ?
O4 Li6 Li5 144.1(6) . . ?
C49 Li6 Li5 50.7(4) . . ?
C36 Li6 Li5 88.7(5) 3_667 . ?
C38 Li6 Li5 52.7(4) . . ?
C37 Li6 Li5 107.6(5) 3_667 . ?
C39 Li6 Li5 58.2(3) . . ?
O4 Li6 Li8 131.8(5) . 3_667 ?
C49 Li6 Li8 47.4(3) . 3_667 ?
C36 Li6 Li8 57.5(4) 3_667 3_667 ?
C38 Li6 Li8 96.8(5) . 3_667 ?
C37 Li6 Li8 54.3(3) 3_667 3_667 ?
C39 Li6 Li8 117.4(5) . 3_667 ?
Li5 Li6 Li8 62.6(4) . 3_667 ?
O4 Li6 Fe2 146.6(5) . . ?
C49 Li6 Fe2 103.0(4) . . ?
C36 Li6 Fe2 37.3(2) 3_667 . ?
C38 Li6 Fe2 37.1(2) . . ?
C37 Li6 Fe2 66.3(3) 3_667 . ?
C39 Li6 Fe2 65.7(3) . . ?
Li5 Li6 Fe2 63.1(3) . . ?
Li8 Li6 Fe2 71.3(3) 3_667 . ?
C54 Li7 C38 174.7(7) . . ?
C54 Li7 C34 110.1(6) . 3_667 ?
C38 Li7 C34 72.8(4) . 3_667 ?
C54 Li7 C36 111.4(6) . . ?
C38 Li7 C36 73.5(4) . . ?
C34 Li7 C36 73.1(4) 3_667 . ?
C54 Li7 Li8 55.0(4) . . ?
C38 Li7 Li8 130.1(6) . . ?
C34 Li7 Li8 68.0(4) 3_667 . ?
C36 Li7 Li8 66.6(4) . . ?
C54 Li7 C39 144.7(6) . . ?
C38 Li7 C39 30.2(2) . . ?
C34 Li7 C39 96.5(5) 3_667 . ?
C36 Li7 C39 98.0(5) . . ?
Li8 Li7 C39 160.3(6) . . ?
C54 Li7 C35 87.1(5) . 3_667 ?
C38 Li7 C35 94.5(5) . 3_667 ?
C34 Li7 C35 27.3(2) 3_667 3_667 ?
C36 Li7 C35 94.8(4) . 3_667 ?
Li8 Li7 C35 61.5(4) . 3_667 ?
C39 Li7 C35 110.2(5) . 3_667 ?
C54 Li7 C37 88.7(5) . . ?
C38 Li7 C37 95.6(5) . . ?
C34 Li7 C37 94.3(4) 3_667 . ?
C36 Li7 C37 27.0(2) . . ?
Li8 Li7 C37 59.0(4) . . ?
C39 Li7 C37 112.6(5) . . ?
C35 Li7 C37 108.9(4) 3_667 . ?
C54 Li7 Fe2 141.5(6) . . ?
C38 Li7 Fe2 43.6(3) . . ?
C34 Li7 Fe2 43.4(3) 3_667 . ?
C36 Li7 Fe2 43.5(3) . . ?
Li8 Li7 Fe2 86.6(4) . . ?
C39 Li7 Fe2 73.8(3) . . ?
C35 Li7 Fe2 70.7(3) 3_667 . ?
C37 Li7 Fe2 70.4(3) . . ?
C54 Li8 C49 161.7(6) . 3_667 ?
C54 Li8 Li7 55.4(4) . . ?
C49 Li8 Li7 142.5(6) 3_667 . ?
C54 Li8 C37 93.5(5) . . ?
C49 Li8 C37 98.8(5) 3_667 . ?
Li7 Li8 C37 66.0(4) . . ?
C54 Li8 C50 133.3(6) . 3_667 ?
C49 Li8 C50 28.5(2) 3_667 3_667 ?
Li7 Li8 C50 170.9(6) . 3_667 ?
C37 Li8 C50 112.7(5) . 3_667 ?
C54 Li8 C36 101.7(5) . . ?
C49 Li8 C36 95.5(5) 3_667 . ?
Li7 Li8 C36 54.7(4) . . ?
C37 Li8 C36 27.7(2) . . ?
C50 Li8 C36 119.7(5) 3_667 . ?
C54 Li8 C35 89.1(5) . 3_667 ?
C49 Li8 C35 97.4(5) 3_667 3_667 ?
Li7 Li8 C35 64.3(4) . 3_667 ?
C37 Li8 C35 116.4(5) . 3_667 ?
C50 Li8 C35 110.3(5) 3_667 3_667 ?
C36 Li8 C35 89.9(4) . 3_667 ?
C54 Li8 C34 98.9(5) . 3_667 ?
C49 Li8 C34 94.5(5) 3_667 3_667 ?
Li7 Li8 C34 53.8(4) . 3_667 ?
C37 Li8 C34 90.4(4) . 3_667 ?
C50 Li8 C34 117.9(5) 3_667 3_667 ?
C36 Li8 C34 63.2(3) . 3_667 ?
C35 Li8 C34 27.1(2) 3_667 3_667 ?
C54 Li8 Li6 147.5(6) . 3_667 ?
C49 Li8 Li6 47.5(4) 3_667 3_667 ?
Li7 Li8 Li6 102.1(5) . 3_667 ?
C37 Li8 Li6 54.1(3) . 3_667 ?
C50 Li8 Li6 71.2(4) 3_667 3_667 ?
C36 Li8 Li6 48.7(3) . 3_667 ?
C35 Li8 Li6 102.1(4) 3_667 3_667 ?
C34 Li8 Li6 80.4(4) 3_667 3_667 ?
C54 Li8 Li5 142.2(6) . 3_667 ?
C49 Li8 Li5 47.4(4) 3_667 3_667 ?
Li7 Li8 Li5 100.3(5) . 3_667 ?
C37 Li8 Li5 102.2(4) . 3_667 ?
C50 Li8 Li5 70.9(4) 3_667 3_667 ?
C36 Li8 Li5 79.8(4) . 3_667 ?
C35 Li8 Li5 53.2(3) 3_667 3_667 ?
C34 Li8 Li5 47.6(3) 3_667 3_667 ?
Li6 Li8 Li5 56.4(4) 3_667 3_667 ?
C51 Si9 C50 108.6(3) . . ?
C51 Si9 C52 110.0(3) . . ?
C50 Si9 C52 110.6(3) . . ?
C51 Si9 C53 109.5(3) . . ?
C50 Si9 C53 108.4(3) . . ?
C52 Si9 C53 109.8(3) . . ?
C50 C49 Li8 93.2(5) . 3_667 ?
C50 C49 Li6 140.7(6) . . ?
Li8 C49 Li6 85.1(5) 3_667 . ?
C50 C49 Li5 139.5(6) . . ?
Li8 C49 Li5 86.0(5) 3_667 . ?
Li6 C49 Li5 79.6(5) . . ?
C49 C50 Si9 173.4(6) . . ?
C49 C50 Li8 58.3(5) . 3_667 ?
Si9 C50 Li8 128.3(4) . 3_667 ?
C55 Si10 C58 109.8(3) . . ?
C55 Si10 C56 109.3(3) . . ?
C58 Si10 C56 110.1(3) . . ?
C55 Si10 C57 109.1(3) . . ?
C58 Si10 C57 108.2(3) . . ?
C56 Si10 C57 110.4(3) . . ?
C55 C54 Li8 153.8(6) . . ?
C55 C54 Li7 135.7(6) . . ?
Li8 C54 Li7 69.6(5) . . ?
C54 C55 Si10 175.7(6) . . ?
C61 O3 C60 112.5(7) . . ?
C61 O3 Li5 125.1(6) . . ?
C60 O3 Li5 121.7(6) . . ?
C59 C60 O3 136.0(13) . . ?
O3 C61 C62 109.2(7) . . ?
C64 O4 C65 112.2(5) . . ?
C64 O4 Li6 127.4(5) . . ?
C65 O4 Li6 120.0(5) . . ?
O4 C64 C63 109.5(6) . . ?
O4 C65 C66 113.4(6) . . ?
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 C3 1.917(7) 3_575 ?
Fe1 C3 1.917(7) . ?
Fe1 C5 1.924(6) . ?
Fe1 C5 1.924(6) 3_575 ?
Fe1 C1 1.935(7) . ?
Fe1 C1 1.935(7) 3_575 ?
Fe1 Li3 2.837(12) . ?
Fe1 Li3 2.837(12) 3_575 ?
Fe1 Li2 3.140(11) 3_575 ?
Fe1 Li2 3.140(11) . ?
Fe1 Li1 3.175(11) 3_575 ?
Fe1 Li1 3.175(11) . ?
C1 C2 1.233(8) . ?
C1 Li2 2.287(13) 3_575 ?
C1 Li3 2.338(13) 3_575 ?
C1 Li4 2.594(13) 3_575 ?
C2 Si1 1.839(7) . ?
C2 Li2 2.514(13) 3_575 ?
C2 Li4 2.550(13) 3_575 ?
C2 Li3 2.718(13) 3_575 ?
C3 C4 1.251(8) . ?
C3 Li3 2.194(13) 3_575 ?
C3 Li2 2.286(13) . ?
C3 Li1 2.337(12) . ?
C4 Si2 1.831(8) . ?
C4 Li3 2.480(13) 3_575 ?
C4 Li2 2.577(13) . ?
C4 Li1 2.606(13) . ?
C5 C6 1.239(8) . ?
C5 Li1 2.311(13) . ?
C5 Li3 2.317(14) . ?
C5 Li4 2.581(13) . ?
C6 Si3 1.856(7) . ?
C6 Li4 2.483(13) . ?
C6 Li1 2.530(13) . ?
C6 Li3 2.651(14) . ?
Si1 C7 1.843(7) . ?
Si1 C8 1.850(7) . ?
Si1 C9 1.874(7) . ?
Si2 C10 1.799(9) . ?
Si2 C12 1.820(8) . ?
Si2 C11 1.846(9) . ?
Si3 C13 1.855(7) . ?
Si3 C14 1.857(7) . ?
Si3 C15 1.875(6) . ?
Li1 O1 1.972(12) . ?
Li1 C21 2.179(13) . ?
Li1 Li2 2.83(2) . ?
Li1 Li4 2.97(2) . ?
Li2 O2 1.972(11) . ?
Li2 C21 2.196(13) . ?
Li2 C1 2.287(13) 3_575 ?
Li2 C2 2.514(13) 3_575 ?
Li2 Li4 2.97(2) . ?
Li3 C16 2.113(14) . ?
Li3 C3 2.194(13) 3_575 ?
Li3 C1 2.338(13) 3_575 ?
Li3 Li4 2.44(2) . ?
Li3 C4 2.480(13) 3_575 ?
Li3 C2 2.718(13) 3_575 ?
Li4 C16 2.148(14) . ?
Li4 C21 2.184(13) . ?
Li4 C2 2.550(13) 3_575 ?
Li4 C1 2.594(13) 3_575 ?
Li4 C22 2.617(13) . ?
C16 C17 1.202(9) . ?
C17 Si4 1.822(7) . ?
Si4 C18 1.812(9) . ?
Si4 C19 1.851(8) . ?
Si4 C20 1.887(10) . ?
C21 C22 1.227(8) . ?
C22 Si5 1.841(7) . ?
Si5 C25 1.850(6) . ?
Si5 C23 1.852(7) . ?
Si5 C24 1.861(7) . ?
O1 C27 1.444(7) . ?
O1 C28 1.448(7) . ?
C26 C27 1.511(9) . ?
C28 C29 1.502(9) . ?
O2 C32 1.420(7) . ?
O2 C31 1.460(8) . ?
C30 C31 1.450(11) . ?
C32 C33 1.515(8) . ?
Fe2 C38 1.930(6) 3_667 ?
Fe2 C38 1.930(6) . ?
Fe2 C34 1.936(7) . ?
Fe2 C34 1.936(7) 3_667 ?
Fe2 C36 1.940(7) 3_667 ?
Fe2 C36 1.940(7) . ?
Fe2 Li7 2.791(11) 3_667 ?
Fe2 Li7 2.791(11) . ?
Fe2 Li5 3.154(11) 3_667 ?
Fe2 Li5 3.154(11) . ?
Fe2 Li6 3.181(11) . ?
Fe2 Li6 3.181(11) 3_667 ?
C34 C35 1.235(8) . ?
C34 Li7 2.296(13) 3_667 ?
C34 Li5 2.299(12) . ?
C34 Li8 2.638(13) 3_667 ?
C35 Si6 1.828(7) . ?
C35 Li5 2.538(12) . ?
C35 Li8 2.622(14) 3_667 ?
C35 Li7 2.688(14) 3_667 ?
C36 C37 1.228(8) . ?
C36 Li7 2.309(13) . ?
C36 Li6 2.313(12) 3_667 ?
C36 Li8 2.596(13) . ?
C37 Si7 1.840(7) . ?
C37 Li6 2.522(12) 3_667 ?
C37 Li8 2.529(14) . ?
C37 Li7 2.696(14) . ?
C38 C39 1.244(7) . ?
C38 Li7 2.173(13) . ?
C38 Li6 2.322(12) . ?
C38 Li5 2.324(12) . ?
C39 Si8 1.845(7) . ?
C39 Li7 2.475(13) . ?
C39 Li6 2.594(12) . ?
C39 Li5 2.636(12) . ?
Si6 C44 1.850(7) . ?
Si6 C43 1.861(6) . ?
Si6 C45 1.863(6) . ?
Si7 C42 1.848(7) . ?
Si7 C40 1.859(6) . ?
Si7 C41 1.863(6) . ?
Si8 C47 1.853(7) . ?
Si8 C46 1.856(7) . ?
Si8 C48 1.862(8) . ?
Li5 O3 1.966(12) . ?
Li5 C49 2.214(13) . ?
Li5 Li6 2.82(2) . ?
Li5 Li8 3.00(2) 3_667 ?
Li6 O4 1.969(12) . ?
Li6 C49 2.185(13) . ?
Li6 C36 2.313(12) 3_667 ?
Li6 C37 2.522(12) 3_667 ?
Li6 Li8 2.95(2) 3_667 ?
Li7 C54 2.125(13) . ?
Li7 C34 2.296(13) 3_667 ?
Li7 Li8 2.42(2) . ?
Li7 C35 2.688(14) 3_667 ?
Li8 C54 2.113(13) . ?
Li8 C49 2.184(13) 3_667 ?
Li8 C50 2.563(13) 3_667 ?
Li8 C35 2.622(14) 3_667 ?
Li8 C34 2.638(13) 3_667 ?
Li8 Li6 2.95(2) 3_667 ?
Li8 Li5 3.00(2) 3_667 ?
Si9 C51 1.839(7) . ?
Si9 C50 1.842(7) . ?
Si9 C52 1.858(7) . ?
Si9 C53 1.868(7) . ?
C49 C50 1.227(8) . ?
C49 Li8 2.184(13) 3_667 ?
C50 Li8 2.564(13) 3_667 ?
Si10 C55 1.828(7) . ?
Si10 C58 1.853(7) . ?
Si10 C56 1.861(7) . ?
Si10 C57 1.872(7) . ?
C54 C55 1.214(8) . ?
O3 C61 1.401(8) . ?
O3 C60 1.473(10) . ?
C59 C60 1.069(11) . ?
C61 C62 1.492(9) . ?
O4 C64 1.411(8) . ?
O4 C65 1.449(8) . ?
C63 C64 1.510(9) . ?
C65 C66 1.476(10) . ?
