#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:37:57 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180047 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/41/7034174.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_7034174
loop_
_publ_author_name
'Martin, Lee'
'Engelkamp, Hendrik'
'Akutsu, Hiroki'
'Nakatsuji, Shin'ichi'
'Yamada, Jun'ichi'
'Horton, Peter'
'Hursthouse, Michael B.'
_publ_section_title
;
 Radical-cation salts of BEDT-TTF with lithium
 tris(oxalato)metallate(iii).
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6219
_journal_page_last               6223
_journal_paper_doi               10.1039/c5dt00183h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C6 H2 Fe Li O13, 4(C10 H8 S8)'
_chemical_formula_sum            'C46 H34 Fe Li O13 S32'
_chemical_formula_weight         1883.44
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-01-08 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.193(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7086(5)
_cell_length_b                   37.248(2)
_cell_length_c                   22.1051(14)
_cell_measurement_reflns_used    11847
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     7170.4(7)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Bruker-Nonius APEX II CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            65642
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.973
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  0.9881
_exptl_absorpt_correction_T_min  0.8895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            'Dark Brown'
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       'Cut Blade'
_exptl_crystal_F_000             3820
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.638
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         16265
_refine_ls_number_restraints     776
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1416
_refine_ls_R_factor_gt           0.1031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0084P)²+105.4418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1820
_refine_ls_wR_factor_ref         0.2011
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11987
_reflns_number_total             16265
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt00183h1.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7034174--7034176.cif.'
_cod_original_cell_volume        7170.4(8)
_cod_database_code               7034174
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.890
_shelx_estimated_absorpt_t_max   0.988
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.376(2) 0.7499(6) 0.8666(5) 0.033(3) Uani 1 1 d D U . . .
Fe1 Fe -0.1274(2) 0.75027(4) 0.72824(6) 0.0277(3) Uani 1 1 d . U . . .
C1 C 0.5650(15) 0.3524(3) 0.5252(5) 0.032(2) Uani 1 1 d . U . . .
H1A H 0.4562 0.3514 0.5121 0.038 Uiso 1 1 calc R U . . .
H1B H 0.6212 0.3335 0.5031 0.038 Uiso 1 1 calc R U . . .
C2 C 0.5732(13) 0.3446(3) 0.5911(5) 0.027(2) Uani 1 1 d . U . . .
H2A H 0.6799 0.3486 0.6052 0.032 Uiso 1 1 calc R U . . .
H2B H 0.5491 0.3189 0.5975 0.032 Uiso 1 1 calc R U . . .
C3 C 0.4932(12) 0.4136(2) 0.6122(5) 0.0213(19) Uani 1 1 d . U . . .
C4 C 0.5712(13) 0.4232(3) 0.5621(5) 0.025(2) Uani 1 1 d . U . . .
C5 C 0.5218(13) 0.4828(3) 0.6173(5) 0.024(2) Uani 1 1 d . U . . .
C6 C 0.5172(12) 0.5180(3) 0.6359(5) 0.022(2) Uani 1 1 d . U . . .
C7 C 0.5563(12) 0.5865(2) 0.6447(4) 0.022(2) Uani 1 1 d . U . . .
C8 C 0.4804(12) 0.5762(3) 0.6946(4) 0.0229(19) Uani 1 1 d . U . . .
C9 C 0.4668(14) 0.6479(2) 0.7325(5) 0.031(2) Uani 1 1 d . U . . .
H9A H 0.3832 0.6571 0.7063 0.037 Uiso 1 1 calc R U . . .
H9B H 0.4717 0.6634 0.7688 0.037 Uiso 1 1 calc R U . . .
C10 C 0.6146(14) 0.6507(3) 0.6994(5) 0.032(2) Uani 1 1 d . U . . .
H10A H 0.6962 0.6390 0.7236 0.038 Uiso 1 1 calc R U . . .
H10B H 0.6420 0.6764 0.6952 0.038 Uiso 1 1 calc R U . . .
S1 S 0.6443(4) 0.39594(7) 0.50450(13) 0.0293(6) Uani 1 1 d . U . . .
S2 S 0.4471(4) 0.37084(7) 0.63669(12) 0.0276(6) Uani 1 1 d . U . . .
S3 S 0.4360(3) 0.44916(7) 0.65920(12) 0.0254(6) Uani 1 1 d . U . . .
S4 S 0.6040(3) 0.46897(6) 0.54960(12) 0.0250(6) Uani 1 1 d . U . . .
S5 S 0.6018(3) 0.55201(7) 0.59313(11) 0.0252(6) Uani 1 1 d . U . . .
S6 S 0.4382(3) 0.53126(7) 0.70302(12) 0.0265(6) Uani 1 1 d . U . . .
S7 S 0.4205(3) 0.60275(7) 0.75573(12) 0.0268(6) Uani 1 1 d . U . . .
S8 S 0.6094(3) 0.63011(7) 0.62379(12) 0.0267(6) Uani 1 1 d . U . . .
C11 C 0.3227(15) 0.6568(3) 0.9206(5) 0.036(3) Uani 1 1 d . U . . .
H11A H 0.4316 0.6551 0.9081 0.044 Uiso 1 1 calc R U . . .
H11B H 0.2908 0.6822 0.9170 0.044 Uiso 1 1 calc R U . . .
C12 C 0.3092(14) 0.6453(3) 0.9855(5) 0.031(2) Uani 1 1 d . U . . .
H12A H 0.1992 0.6429 0.9959 0.037 Uiso 1 1 calc R U . . .
H12B H 0.3536 0.6642 1.0118 0.037 Uiso 1 1 calc R U . . .
C13 C 0.3291(13) 0.5761(3) 0.9446(5) 0.026(2) Uani 1 1 d . U . . .
C14 C 0.2528(13) 0.5856(3) 0.8940(5) 0.027(2) Uani 1 1 d . U . . .
C15 C 0.2788(14) 0.5169(3) 0.8881(5) 0.028(2) Uani 1 1 d . U . . .
C16 C 0.2749(14) 0.4823(3) 0.8693(5) 0.027(2) Uani 1 1 d . U . . .
C17 C 0.2458(15) 0.4232(3) 0.8070(5) 0.033(2) Uani 1 1 d . U . . .
C18 C 0.3186(15) 0.4139(3) 0.8584(5) 0.033(2) Uani 1 1 d . U . . .
C19 C 0.3726(17) 0.3521(4) 0.8006(6) 0.015(4) Uiso 0.58(2) 1 d D . P A 1
H19A H 0.4452 0.3658 0.7750 0.018 Uiso 0.58(2) 1 calc R U P A 1
H19B H 0.4102 0.3271 0.8026 0.018 Uiso 0.58(2) 1 calc R U P A 1
C20 C 0.219(2) 0.3520(3) 0.7696(7) 0.016(4) Uiso 0.58(2) 1 d D . P A 1
H20A H 0.1385 0.3436 0.7977 0.019 Uiso 0.58(2) 1 calc R U P A 1
H20B H 0.2211 0.3358 0.7341 0.019 Uiso 0.58(2) 1 calc R U P A 1
S11 S 0.2049(4) 0.62929(7) 0.86931(13) 0.0302(6) Uani 1 1 d . U . . .
S12 S 0.4052(4) 0.60335(7) 1.00076(13) 0.0356(7) Uani 1 1 d . U . . .
S13 S 0.3621(4) 0.53038(7) 0.95473(13) 0.0309(7) Uani 1 1 d . U . . .
S14 S 0.1873(3) 0.55107(7) 0.84672(13) 0.0278(6) Uani 1 1 d . U . . .
S15 S 0.1904(4) 0.46875(7) 0.80100(13) 0.0284(6) Uani 1 1 d . U . . .
S16 S 0.3606(4) 0.44786(7) 0.90990(13) 0.0323(7) Uani 1 1 d . U . . .
S17 S 0.3802(4) 0.37094(7) 0.87705(13) 0.0425(9) Uani 1 1 d D U . . .
S18 S 0.1812(4) 0.39776(7) 0.74606(13) 0.0394(8) Uani 1 1 d D U . . .
C119 C 0.269(4) 0.3410(8) 0.8324(12) 0.055(10) Uiso 0.42(2) 1 d D . P A 2
H19C H 0.3106 0.3164 0.8347 0.066 Uiso 0.42(2) 1 calc R U P A 2
H19D H 0.1608 0.3407 0.8463 0.066 Uiso 0.42(2) 1 calc R U P A 2
C120 C 0.279(4) 0.3553(7) 0.7688(13) 0.047(9) Uiso 0.42(2) 1 d D . P A 2
H20C H 0.2398 0.3362 0.7417 0.056 Uiso 0.42(2) 1 calc R U P A 2
H20D H 0.3892 0.3583 0.7596 0.056 Uiso 0.42(2) 1 calc R U P A 2
C21 C 0.7940(15) 0.6472(3) 0.9800(5) 0.033(2) Uani 1 1 d . U . . .
H21A H 0.6837 0.6431 0.9882 0.040 Uiso 1 1 calc R U . . .
H21B H 0.8298 0.6667 1.0071 0.040 Uiso 1 1 calc R U . . .
C22 C 0.8129(14) 0.6591(3) 0.9145(5) 0.029(2) Uani 1 1 d . U . . .
H22A H 0.9235 0.6590 0.9043 0.035 Uiso 1 1 calc R U . . .
H22B H 0.7755 0.6841 0.9105 0.035 Uiso 1 1 calc R U . . .
C23 C 0.7591(13) 0.5887(3) 0.8881(5) 0.028(2) Uani 1 1 d . U . . .
C24 C 0.8302(13) 0.5786(3) 0.9392(5) 0.0232(19) Uani 1 1 d . U . . .
C25 C 0.7805(13) 0.5193(3) 0.8855(5) 0.027(2) Uani 1 1 d . U . . .
C26 C 0.7842(13) 0.4846(3) 0.8677(5) 0.026(2) Uani 1 1 d . U . . .
C27 C 0.8389(13) 0.4174(3) 0.8570(5) 0.025(2) Uani 1 1 d . U . . .
C28 C 0.7610(13) 0.4257(3) 0.8059(5) 0.026(2) Uani 1 1 d . U . . .
C29 C 0.7759(18) 0.3554(3) 0.7669(6) 0.024(3) Uiso 0.80(2) 1 d D . P B 1
H29A H 0.7125 0.3369 0.7466 0.029 Uiso 0.80(2) 1 calc R U P B 1
H29B H 0.8824 0.3527 0.7521 0.029 Uiso 0.80(2) 1 calc R U P B 1
C30 C 0.7745(13) 0.3484(3) 0.8339(5) 0.017(3) Uiso 0.80(2) 1 d D . P B 1
H30A H 0.7971 0.3227 0.8410 0.021 Uiso 0.80(2) 1 calc R U P B 1
H30B H 0.6701 0.3532 0.8495 0.021 Uiso 0.80(2) 1 calc R U P B 1
S21 S 0.8989(4) 0.60701(7) 0.99678(13) 0.0314(6) Uani 1 1 d . U . . .
S22 S 0.7111(4) 0.63109(7) 0.86111(13) 0.0298(6) Uani 1 1 d . U . . .
S23 S 0.6892(3) 0.55282(7) 0.84337(13) 0.0273(6) Uani 1 1 d . U . . .
S24 S 0.8570(4) 0.53345(7) 0.95401(12) 0.0283(6) Uani 1 1 d . U . . .
S25 S 0.8658(4) 0.45068(7) 0.91076(12) 0.0290(6) Uani 1 1 d . U . . .
S26 S 0.6958(3) 0.47027(7) 0.80060(12) 0.0269(6) Uani 1 1 d . U . . .
S27 S 0.7051(4) 0.39958(7) 0.74482(13) 0.0349(7) Uani 1 1 d D U . . .
S28 S 0.9080(4) 0.37456(7) 0.87556(13) 0.0347(7) Uani 1 1 d D U . . .
C129 C 0.717(5) 0.3535(7) 0.772(2) 0.025(13) Uiso 0.20(2) 1 d D . P B 2
H29C H 0.6305 0.3479 0.7999 0.030 Uiso 0.20(2) 1 calc R U P B 2
H29D H 0.7161 0.3362 0.7385 0.030 Uiso 0.20(2) 1 calc R U P B 2
C130 C 0.868(4) 0.3523(9) 0.8059(12) 0.009(10) Uiso 0.20(2) 1 d D . P B 2
H30C H 0.9462 0.3609 0.7769 0.010 Uiso 0.20(2) 1 calc R U P B 2
H30D H 0.8903 0.3266 0.8129 0.010 Uiso 0.20(2) 1 calc R U P B 2
C31 C 0.0659(16) 0.3400(3) 0.5732(6) 0.041(3) Uani 1 1 d . U . . .
H31A H 0.1739 0.3355 0.5852 0.049 Uiso 1 1 calc R U . . .
H31B H 0.0119 0.3166 0.5737 0.049 Uiso 1 1 calc R U . . .
C32 C 0.0646(16) 0.3537(3) 0.5106(5) 0.038(3) Uani 1 1 d . U . . .
H32A H -0.0429 0.3591 0.4991 0.046 Uiso 1 1 calc R U . . .
H32B H 0.1018 0.3345 0.4835 0.046 Uiso 1 1 calc R U . . .
C33 C 0.1057(13) 0.4208(3) 0.5529(5) 0.027(2) Uani 1 1 d . U . . .
C34 C 0.0240(12) 0.4115(2) 0.6029(5) 0.026(2) Uani 1 1 d . U . . .
C35 C 0.0454(13) 0.4804(3) 0.6080(5) 0.025(2) Uani 1 1 d . U . . .
C36 C 0.0473(12) 0.5150(3) 0.6271(5) 0.026(2) Uani 1 1 d . U . . .
C37 C 0.0155(13) 0.5729(3) 0.6894(5) 0.027(2) Uani 1 1 d . U . . .
C38 C 0.0998(14) 0.5824(3) 0.6406(5) 0.029(2) Uani 1 1 d . U . . .
C39 C 0.0291(13) 0.6513(3) 0.6612(5) 0.027(2) Uani 1 1 d . U . . .
H39A H 0.0521 0.6770 0.6542 0.032 Uiso 1 1 calc R U . . .
H39B H -0.0727 0.6463 0.6430 0.032 Uiso 1 1 calc R U . . .
C40 C 0.0191(14) 0.6448(2) 0.7300(5) 0.027(2) Uani 1 1 d . U . . .
H40A H -0.0523 0.6625 0.7478 0.033 Uiso 1 1 calc R U . . .
H40B H 0.1216 0.6488 0.7482 0.033 Uiso 1 1 calc R U . . .
S31 S -0.0197(3) 0.36847(7) 0.62911(13) 0.0306(6) Uani 1 1 d . U . . .
S32 S 0.1786(4) 0.39330(7) 0.49778(13) 0.0324(6) Uani 1 1 d . U . . .
S33 S 0.1290(4) 0.46712(7) 0.54043(13) 0.0294(6) Uani 1 1 d . U . . .
S34 S -0.0502(3) 0.44669(7) 0.64766(13) 0.0302(6) Uani 1 1 d . U . . .
S35 S -0.0512(4) 0.52878(7) 0.69264(13) 0.0302(6) Uani 1 1 d . U . . .
S36 S 0.1301(3) 0.54953(7) 0.58579(12) 0.0265(6) Uani 1 1 d . U . . .
S37 S 0.1670(3) 0.62551(7) 0.62342(13) 0.0280(6) Uani 1 1 d . U . . .
S38 S -0.0467(3) 0.59941(7) 0.74967(12) 0.0269(6) Uani 1 1 d . U . . .
C41 C 0.1440(13) 0.7326(3) 0.7879(5) 0.030(2) Uani 1 1 d . U . . .
C42 C 0.0928(13) 0.7689(3) 0.8165(5) 0.0264(19) Uani 1 1 d . U . . .
O41 O 0.0664(9) 0.72264(18) 0.7421(3) 0.0313(16) Uani 1 1 d . U . . .
O42 O -0.0256(10) 0.78197(19) 0.7926(3) 0.0341(17) Uani 1 1 d . U . . .
O43 O 0.1698(9) 0.7813(2) 0.8569(4) 0.0401(19) Uani 1 1 d . U . . .
O44 O 0.2552(10) 0.7163(2) 0.8101(4) 0.0370(18) Uani 1 1 d . U . . .
C51 C -0.1659(14) 0.7334(3) 0.6060(5) 0.035(2) Uani 1 1 d . U . . .
C52 C -0.0719(14) 0.7698(3) 0.6079(5) 0.035(2) Uani 1 1 d . U . . .
O51 O -0.1969(9) 0.72068(19) 0.6579(3) 0.0349(17) Uani 1 1 d . U . . .
O52 O -0.0542(9) 0.7811(2) 0.6618(3) 0.0349(17) Uani 1 1 d . U . . .
O53 O -0.0261(11) 0.7847(2) 0.5617(4) 0.052(2) Uani 1 1 d . U . . .
O54 O -0.2035(12) 0.7198(2) 0.5572(4) 0.053(2) Uani 1 1 d . U . . .
C61 C 0.6510(13) 0.7308(3) 0.8117(5) 0.029(2) Uani 1 1 d . U . . .
C62 C 0.5969(12) 0.7667(3) 0.7853(4) 0.0250(19) Uani 1 1 d . U . . .
O61 O 0.7712(9) 0.71748(18) 0.7896(3) 0.0293(16) Uani 1 1 d . U . . .
O62 O 0.6781(9) 0.77712(18) 0.7399(3) 0.0304(16) Uani 1 1 d . U . . .
O63 O 0.4859(10) 0.7822(2) 0.8057(4) 0.0367(18) Uani 1 1 d . U . . .
O64 O 0.5741(9) 0.7176(2) 0.8535(4) 0.0405(18) Uani 1 1 d . U . . .
O100 O 0.3928(13) 0.7492(3) 0.9515(3) 0.059(2) Uani 1 1 d G U . . .
H101 H 0.3188 0.7495 0.9765 0.089 Uiso 1 1 d DG U . . .
H102 H 0.4739 0.7511 0.9728 0.089 Uiso 1 1 d DG U . . .
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'
S S 0.1246 0.1234 '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
O100 Li1 O63 128.9(12) . .
O100 Li1 O44 129.5(12) . .
O63 Li1 O44 101.4(6) . .
O100 Li1 O64 93.8(9) . .
O63 Li1 O64 81.9(8) . .
O44 Li1 O64 89.2(8) . .
O100 Li1 O43 99.8(9) . .
O63 Li1 O43 90.5(8) . .
O44 Li1 O43 81.2(8) . .
O64 Li1 O43 166.4(7) . .
O52 Fe1 O62 94.7(3) . 1_455
O52 Fe1 O51 80.8(3) . .
O62 Fe1 O51 97.0(3) 1_455 .
O52 Fe1 O41 98.0(3) . .
O62 Fe1 O41 163.7(3) 1_455 .
O51 Fe1 O41 95.1(3) . .
O52 Fe1 O61 172.2(3) . 1_455
O62 Fe1 O61 81.0(3) 1_455 1_455
O51 Fe1 O61 93.3(3) . 1_455
O41 Fe1 O61 87.5(3) . 1_455
O52 Fe1 O42 92.3(3) . .
O62 Fe1 O42 89.3(3) 1_455 .
O51 Fe1 O42 171.0(3) . .
O41 Fe1 O42 80.0(3) . .
O61 Fe1 O42 94.1(3) 1_455 .
C2 C1 S1 113.8(8) . .
C2 C1 H1A 108.8 . .
S1 C1 H1A 108.8 . .
C2 C1 H1B 108.8 . .
S1 C1 H1B 108.8 . .
H1A C1 H1B 107.7 . .
C1 C2 S2 114.6(8) . .
C1 C2 H2A 108.6 . .
S2 C2 H2A 108.6 . .
C1 C2 H2B 108.6 . .
S2 C2 H2B 108.6 . .
H2A C2 H2B 107.6 . .
C4 C3 S2 128.3(8) . .
C4 C3 S3 115.4(7) . .
S2 C3 S3 116.2(6) . .
C3 C4 S1 128.9(8) . .
C3 C4 S4 118.1(8) . .
S1 C4 S4 113.0(6) . .
C6 C5 S3 121.2(8) . .
C6 C5 S4 123.6(8) . .
S3 C5 S4 115.1(5) . .
C5 C6 S6 123.2(8) . .
C5 C6 S5 121.1(8) . .
S6 C6 S5 115.6(5) . .
C8 C7 S8 127.6(8) . .
C8 C7 S5 115.9(7) . .
S8 C7 S5 116.4(6) . .
C7 C8 S6 118.0(8) . .
C7 C8 S7 128.4(8) . .
S6 C8 S7 113.5(6) . .
C10 C9 S7 113.6(8) . .
C10 C9 H9A 108.8 . .
S7 C9 H9A 108.8 . .
C10 C9 H9B 108.8 . .
S7 C9 H9B 108.8 . .
H9A C9 H9B 107.7 . .
C9 C10 S8 113.5(8) . .
C9 C10 H10A 108.9 . .
S8 C10 H10A 108.9 . .
C9 C10 H10B 108.9 . .
S8 C10 H10B 108.9 . .
H10A C10 H10B 107.7 . .
C4 S1 C1 101.2(5) . .
C3 S2 C2 100.6(5) . .
C5 S3 C3 96.1(5) . .
C5 S4 C4 94.9(5) . .
C6 S5 C7 94.7(5) . .
C6 S6 C8 95.8(5) . .
C8 S7 C9 103.8(5) . .
C7 S8 C10 98.8(5) . .
C12 C11 S11 112.6(8) . .
C12 C11 H11A 109.1 . .
S11 C11 H11A 109.1 . .
C12 C11 H11B 109.1 . .
S11 C11 H11B 109.1 . .
H11A C11 H11B 107.8 . .
C11 C12 S12 112.8(8) . .
C11 C12 H12A 109.0 . .
S12 C12 H12A 109.0 . .
C11 C12 H12B 109.0 . .
S12 C12 H12B 109.0 . .
H12A C12 H12B 107.8 . .
C14 C13 S12 128.8(8) . .
C14 C13 S13 116.5(8) . .
S12 C13 S13 114.7(6) . .
C13 C14 S14 117.4(8) . .
C13 C14 S11 128.0(8) . .
S14 C14 S11 114.6(6) . .
C16 C15 S13 123.5(9) . .
C16 C15 S14 121.2(9) . .
S13 C15 S14 115.2(6) . .
C15 C16 S16 122.4(9) . .
C15 C16 S15 123.2(9) . .
S16 C16 S15 114.4(5) . .
C18 C17 S18 131.7(8) . .
C18 C17 S15 116.0(8) . .
S18 C17 S15 112.1(7) . .
C17 C18 S17 125.6(8) . .
C17 C18 S16 117.6(8) . .
S17 C18 S16 116.8(7) . .
C20 C19 S17 116.9(11) . .
C20 C19 H19A 108.1 . .
S17 C19 H19A 108.1 . .
C20 C19 H19B 108.1 . .
S17 C19 H19B 108.1 . .
H19A C19 H19B 107.3 . .
C19 C20 S18 106.9(11) . .
C19 C20 H20A 110.3 . .
S18 C20 H20A 110.3 . .
C19 C20 H20B 110.3 . .
S18 C20 H20B 110.3 . .
H20A C20 H20B 108.6 . .
C14 S11 C11 101.0(5) . .
C13 S12 C12 101.4(5) . .
C15 S13 C13 96.1(5) . .
C14 S14 C15 94.3(5) . .
C16 S15 C17 95.6(5) . .
C16 S16 C18 96.3(5) . .
C18 S17 C119 106.2(12) . .
C18 S17 C19 97.1(6) . .
C17 S18 C20 103.4(6) . .
C17 S18 C120 96.2(12) . .
C120 C119 S17 105(2) . .
C120 C119 H19C 110.7 . .
S17 C119 H19C 110.7 . .
C120 C119 H19D 110.7 . .
S17 C119 H19D 110.7 . .
H19C C119 H19D 108.8 . .
C119 C120 S18 122(2) . .
C119 C120 H20C 106.9 . .
S18 C120 H20C 106.9 . .
C119 C120 H20D 106.9 . .
S18 C120 H20D 106.9 . .
H20C C120 H20D 106.7 . .
C22 C21 S21 112.6(8) . .
C22 C21 H21A 109.1 . .
S21 C21 H21A 109.1 . .
C22 C21 H21B 109.1 . .
S21 C21 H21B 109.1 . .
H21A C21 H21B 107.8 . .
C21 C22 S22 113.4(7) . .
C21 C22 H22A 108.9 . .
S22 C22 H22A 108.9 . .
C21 C22 H22B 108.9 . .
S22 C22 H22B 108.9 . .
H22A C22 H22B 107.7 . .
C24 C23 S22 130.8(8) . .
C24 C23 S23 114.6(8) . .
S22 C23 S23 114.3(6) . .
C23 C24 S24 119.6(8) . .
C23 C24 S21 126.6(8) . .
S24 C24 S21 113.8(6) . .
C26 C25 S24 122.4(9) . .
C26 C25 S23 122.6(9) . .
S24 C25 S23 114.9(6) . .
C25 C26 S25 123.2(9) . .
C25 C26 S26 121.8(8) . .
S25 C26 S26 114.8(6) . .
C28 C27 S25 118.6(8) . .
C28 C27 S28 124.9(8) . .
S25 C27 S28 116.5(6) . .
C27 C28 S27 131.6(8) . .
C27 C28 S26 115.5(8) . .
S27 C28 S26 112.9(6) . .
C30 C29 S27 114.7(8) . .
C30 C29 H29A 108.6 . .
S27 C29 H29A 108.6 . .
C30 C29 H29B 108.6 . .
S27 C29 H29B 108.6 . .
H29A C29 H29B 107.6 . .
C29 C30 S28 114.0(9) . .
C29 C30 H30A 108.7 . .
S28 C30 H30A 108.7 . .
C29 C30 H30B 108.7 . .
S28 C30 H30B 108.7 . .
H30A C30 H30B 107.6 . .
C24 S21 C21 100.5(5) . .
C23 S22 C22 100.6(5) . .
C25 S23 C23 94.9(5) . .
C24 S24 C25 94.5(5) . .
C27 S25 C26 95.2(5) . .
C26 S26 C28 95.3(5) . .
C28 S27 C29 101.8(6) . .
C28 S27 C129 104.6(15) . .
C27 S28 C30 99.0(5) . .
C27 S28 C130 98.9(13) . .
C130 C129 S27 104(2) . .
C130 C129 H29C 111.0 . .
S27 C129 H29C 111.0 . .
C130 C129 H29D 111.0 . .
S27 C129 H29D 111.0 . .
H29C C129 H29D 109.0 . .
C129 C130 S28 125(3) . .
C129 C130 H30C 106.0 . .
S28 C130 H30C 106.0 . .
C129 C130 H30D 106.0 . .
S28 C130 H30D 106.0 . .
H30C C130 H30D 106.3 . .
C32 C31 S31 116.1(9) . .
C32 C31 H31A 108.3 . .
S31 C31 H31A 108.3 . .
C32 C31 H31B 108.3 . .
S31 C31 H31B 108.3 . .
H31A C31 H31B 107.4 . .
C31 C32 S32 115.4(9) . .
C31 C32 H32A 108.4 . .
S32 C32 H32A 108.4 . .
C31 C32 H32B 108.4 . .
S32 C32 H32B 108.4 . .
H32A C32 H32B 107.5 . .
C34 C33 S32 128.3(8) . .
C34 C33 S33 115.9(8) . .
S32 C33 S33 115.6(6) . .
C33 C34 S31 128.1(8) . .
C33 C34 S34 117.4(7) . .
S31 C34 S34 114.5(6) . .
C36 C35 S33 122.4(8) . .
C36 C35 S34 122.2(8) . .
S33 C35 S34 115.4(5) . .
C35 C36 S36 123.0(8) . .
C35 C36 S35 121.9(8) . .
S36 C36 S35 114.9(6) . .
C38 C37 S35 117.5(8) . .
C38 C37 S38 129.0(8) . .
S35 C37 S38 113.4(6) . .
C37 C38 S36 116.9(8) . .
C37 C38 S37 126.6(8) . .
S36 C38 S37 116.2(6) . .
C40 C39 S37 115.0(7) . .
C40 C39 H39A 108.5 . .
S37 C39 H39A 108.5 . .
C40 C39 H39B 108.5 . .
S37 C39 H39B 108.5 . .
H39A C39 H39B 107.5 . .
C39 C40 S38 113.5(7) . .
C39 C40 H40A 108.9 . .
S38 C40 H40A 108.9 . .
C39 C40 H40B 108.9 . .
S38 C40 H40B 108.9 . .
H40A C40 H40B 107.7 . .
C34 S31 C31 102.9(5) . .
C33 S32 C32 99.9(6) . .
C35 S33 C33 95.6(5) . .
C35 S34 C34 94.4(5) . .
C37 S35 C36 94.5(5) . .
C36 S36 C38 95.2(5) . .
C38 S37 C39 99.8(5) . .
C37 S38 C40 104.0(5) . .
O44 C41 O41 125.6(10) . .
O44 C41 C42 119.2(9) . .
O41 C41 C42 115.2(9) . .
O43 C42 O42 128.0(10) . .
O43 C42 C41 118.3(10) . .
O42 C42 C41 113.6(9) . .
C41 O41 Fe1 114.7(6) . .
C42 O42 Fe1 115.0(6) . .
C42 O43 Li1 109.0(8) . .
C41 O44 Li1 109.7(9) . .
O54 C51 O51 125.4(11) . .
O54 C51 C52 120.7(11) . .
O51 C51 C52 113.9(10) . .
O53 C52 O52 126.2(11) . .
O53 C52 C51 122.2(11) . .
O52 C52 C51 111.6(10) . .
C51 O51 Fe1 115.6(7) . .
C52 O52 Fe1 117.8(7) . .
O64 C61 O61 125.5(10) . .
O64 C61 C62 117.6(9) . .
O61 C61 C62 116.8(9) . .
O63 C62 O62 125.9(10) . .
O63 C62 C61 121.2(9) . .
O62 C62 C61 113.0(8) . .
C61 O61 Fe1 112.7(7) . 1_655
C62 O62 Fe1 114.8(6) . 1_655
C62 O63 Li1 109.9(9) . .
C61 O64 Li1 108.4(8) . .
Li1 O100 H101 126.1 . .
Li1 O100 H102 127.8 . .
H101 O100 H102 105.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 O100 1.884(13) .
Li1 O63 2.05(2) .
Li1 O44 2.05(2) .
Li1 O64 2.13(2) .
Li1 O43 2.15(2) .
Fe1 O52 1.972(7) .
Fe1 O62 1.984(8) 1_455
Fe1 O51 1.998(8) .
Fe1 O41 2.000(8) .
Fe1 O61 2.029(7) 1_455
Fe1 O42 2.048(8) .
C1 C2 1.488(14) .
C1 S1 1.821(11) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 S2 1.785(10) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.350(14) .
C3 S2 1.729(10) .
C3 S3 1.758(10) .
C4 S1 1.749(10) .
C4 S4 1.751(10) .
C5 C6 1.374(13) .
C5 S3 1.731(10) .
C5 S4 1.739(10) .
C6 S6 1.709(10) .
C6 S5 1.745(10) .
C7 C8 1.342(13) .
C7 S8 1.753(10) .
C7 S5 1.763(10) .
C8 S6 1.726(10) .
C8 S7 1.755(10) .
C9 C10 1.487(15) .
C9 S7 1.805(10) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 S8 1.840(11) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.502(16) .
C11 S11 1.838(12) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 S12 1.803(11) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.347(15) .
C13 S12 1.734(11) .
C13 S13 1.740(10) .
C14 S14 1.752(11) .
C14 S11 1.766(10) .
C15 C16 1.357(13) .
C15 S13 1.714(11) .
C15 S14 1.757(11) .
C16 S16 1.731(11) .
C16 S15 1.752(11) .
C17 C18 1.344(17) .
C17 S18 1.740(12) .
C17 S15 1.768(10) .
C18 S17 1.737(11) .
C18 S16 1.739(11) .
C19 C20 1.50(2) .
C19 S17 1.829(13) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 S18 1.812(13) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
S17 C119 1.78(2) .
S18 C120 1.863(18) .
C119 C120 1.51(2) .
C119 H19C 0.9900 .
C119 H19D 0.9900 .
C120 H20C 0.9900 .
C120 H20D 0.9900 .
C21 C22 1.524(15) .
C21 S21 1.792(12) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 S22 1.807(11) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.339(15) .
C23 S22 1.740(11) .
C23 S23 1.769(11) .
C24 S24 1.728(10) .
C24 S21 1.759(10) .
C25 C26 1.351(14) .
C25 S24 1.734(11) .
C25 S23 1.748(11) .
C26 S25 1.733(11) .
C26 S26 1.753(11) .
C27 C28 1.353(15) .
C27 S25 1.731(10) .
C27 S28 1.754(10) .
C28 S27 1.731(11) .
C28 S26 1.760(10) .
C29 C30 1.505(15) .
C29 S27 1.822(11) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 S28 1.773(11) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
S27 C129 1.83(2) .
S28 C130 1.78(2) .
C129 C130 1.51(2) .
C129 H29C 0.9900 .
C129 H29D 0.9900 .
C130 H30C 0.9900 .
C130 H30D 0.9900 .
C31 C32 1.475(16) .
C31 S31 1.792(12) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 S32 1.800(12) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.362(15) .
C33 S32 1.715(11) .
C33 S33 1.758(10) .
C34 S31 1.747(10) .
C34 S34 1.765(10) .
C35 C36 1.355(13) .
C35 S33 1.737(11) .
C35 S34 1.746(11) .
C36 S36 1.736(10) .
C36 S35 1.762(11) .
C37 C38 1.354(15) .
C37 S35 1.744(11) .
C37 S38 1.746(11) .
C38 S36 1.744(11) .
C38 S37 1.750(11) .
C39 C40 1.543(15) .
C39 S37 1.753(10) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 S38 1.837(9) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 O44 1.243(13) .
C41 O41 1.270(12) .
C41 C42 1.557(13) .
C42 O43 1.207(12) .
C42 O42 1.256(13) .
C51 O54 1.235(14) .
C51 O51 1.271(13) .
C51 C52 1.587(14) .
C52 O53 1.229(13) .
C52 O52 1.273(13) .
C61 O64 1.244(13) .
C61 O61 1.260(13) .
C61 C62 1.532(13) .
C62 O63 1.213(12) .
C62 O62 1.290(12) .
O61 Fe1 2.029(7) 1_655
O62 Fe1 1.984(7) 1_655
O100 H101 0.8502 .
O100 H102 0.8503 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O100 H101 O54 0.85 2.13 2.740(12) 128.6 4_676
O100 H102 O53 0.85 2.38 2.831(13) 114.0 4_676
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
S1 C1 C2 S2 70.3(11) .
S2 C3 C4 S1 2.8(17) .
S3 C3 C4 S1 -179.1(7) .
S2 C3 C4 S4 -178.8(6) .
S3 C3 C4 S4 -0.7(12) .
S3 C5 C6 S6 4.0(14) .
S4 C5 C6 S6 -179.1(6) .
S3 C5 C6 S5 -179.2(6) .
S4 C5 C6 S5 -2.4(14) .
S8 C7 C8 S6 178.3(7) .
S5 C7 C8 S6 0.7(12) .
S8 C7 C8 S7 -3.8(16) .
S5 C7 C8 S7 178.6(7) .
S7 C9 C10 S8 69.4(10) .
C3 C4 S1 C1 7.2(12) .
S4 C4 S1 C1 -171.3(6) .
C2 C1 S1 C4 -42.6(10) .
C4 C3 S2 C2 15.4(11) .
S3 C3 S2 C2 -162.8(6) .
C1 C2 S2 C3 -51.7(9) .
C6 C5 S3 C3 -177.6(10) .
S4 C5 S3 C3 5.3(7) .
C4 C3 S3 C5 -2.8(9) .
S2 C3 S3 C5 175.6(6) .
C6 C5 S4 C4 177.4(10) .
S3 C5 S4 C4 -5.5(7) .
C3 C4 S4 C5 3.7(10) .
S1 C4 S4 C5 -177.6(6) .
C5 C6 S5 C7 -178.1(9) .
S6 C6 S5 C7 -1.1(7) .
C8 C7 S5 C6 0.2(9) .
S8 C7 S5 C6 -177.6(7) .
C5 C6 S6 C8 178.3(10) .
S5 C6 S6 C8 1.4(7) .
C7 C8 S6 C6 -1.2(10) .
S7 C8 S6 C6 -179.4(6) .
C7 C8 S7 C9 5.8(12) .
S6 C8 S7 C9 -176.2(6) .
C10 C9 S7 C8 -38.6(10) .
C8 C7 S8 C10 24.8(11) .
S5 C7 S8 C10 -157.6(7) .
C9 C10 S8 C7 -57.6(9) .
S11 C11 C12 S12 72.3(10) .
S12 C13 C14 S14 -178.9(7) .
S13 C13 C14 S14 3.3(13) .
S12 C13 C14 S11 -0.5(17) .
S13 C13 C14 S11 -178.4(7) .
S13 C15 C16 S16 -2.4(15) .
S14 C15 C16 S16 -178.7(6) .
S13 C15 C16 S15 -179.6(6) .
S14 C15 C16 S15 4.1(15) .
S18 C17 C18 S17 4(2) .
S15 C17 C18 S17 178.0(7) .
S18 C17 C18 S16 -178.6(8) .
S15 C17 C18 S16 -4.2(14) .
S17 C19 C20 S18 75.1(13) .
C13 C14 S11 C11 12.2(12) .
S14 C14 S11 C11 -169.4(7) .
C12 C11 S11 C14 -47.5(10) .
C14 C13 S12 C12 15.9(12) .
S13 C13 S12 C12 -166.3(7) .
C11 C12 S12 C13 -51.5(10) .
C16 C15 S13 C13 177.5(11) .
S14 C15 S13 C13 -6.0(8) .
C14 C13 S13 C15 1.7(10) .
S12 C13 S13 C15 -176.4(7) .
C13 C14 S14 C15 -6.3(10) .
S11 C14 S14 C15 175.1(7) .
C16 C15 S14 C14 -176.2(10) .
S13 C15 S14 C14 7.3(7) .
C15 C16 S15 C17 175.3(11) .
S16 C16 S15 C17 -2.1(8) .
C18 C17 S15 C16 3.7(11) .
S18 C17 S15 C16 179.2(7) .
C15 C16 S16 C18 -177.1(11) .
S15 C16 S16 C18 0.4(8) .
C17 C18 S16 C16 2.3(11) .
S17 C18 S16 C16 -179.7(7) .
C17 C18 S17 C119 -21.7(16) .
S16 C18 S17 C119 160.5(12) .
C17 C18 S17 C19 17.7(13) .
S16 C18 S17 C19 -160.2(8) .
C20 C19 S17 C18 -60.6(12) .
C20 C19 S17 C119 46.3(19) .
C18 C17 S18 C20 5.1(15) .
S15 C17 S18 C20 -169.5(8) .
C18 C17 S18 C120 -10.1(17) .
S15 C17 S18 C120 175.3(12) .
C19 C20 S18 C17 -40.5(12) .
C19 C20 S18 C120 25(4) .
C18 S17 C119 C120 50(2) .
C19 S17 C119 C120 -31.9(13) .
S17 C119 C120 S18 -71(3) .
C17 S18 C120 C119 48(3) .
C20 S18 C120 C119 -69(4) .
S21 C21 C22 S22 72.7(10) .
S22 C23 C24 S24 178.3(7) .
S23 C23 C24 S24 3.9(13) .
S22 C23 C24 S21 0.1(17) .
S23 C23 C24 S21 -174.3(6) .
S24 C25 C26 S25 -0.3(16) .
S23 C25 C26 S25 -176.7(6) .
S24 C25 C26 S26 176.0(6) .
S23 C25 C26 S26 -0.5(15) .
S25 C27 C28 S27 -176.7(7) .
S28 C27 C28 S27 -0.1(18) .
S25 C27 C28 S26 0.1(13) .
S28 C27 C28 S26 176.7(7) .
S27 C29 C30 S28 -68.3(12) .
C23 C24 S21 C21 18.1(11) .
S24 C24 S21 C21 -160.3(6) .
C22 C21 S21 C24 -53.2(9) .
C24 C23 S22 C22 9.6(13) .
S23 C23 S22 C22 -176.0(6) .
C21 C22 S22 C23 -45.0(10) .
C26 C25 S23 C23 -171.5(11) .
S24 C25 S23 C23 11.8(7) .
C24 C23 S23 C25 -9.3(10) .
S22 C23 S23 C25 175.4(7) .
C23 C24 S24 C25 3.7(10) .
S21 C24 S24 C25 -177.8(6) .
C26 C25 S24 C24 173.2(10) .
S23 C25 S24 C24 -10.1(7) .
C28 C27 S25 C26 -4.8(10) .
S28 C27 S25 C26 178.3(7) .
C25 C26 S25 C27 -175.7(11) .
S26 C26 S25 C27 7.8(7) .
C25 C26 S26 C28 175.7(10) .
S25 C26 S26 C28 -7.8(7) .
C27 C28 S26 C26 4.7(10) .
S27 C28 S26 C26 -178.0(7) .
C27 C28 S27 C29 1.2(14) .
S26 C28 S27 C29 -175.7(7) .
C27 C28 S27 C129 18(2) .
S26 C28 S27 C129 -158.7(18) .
C30 C29 S27 C28 32.4(12) .
C30 C29 S27 C129 -69(6) .
C28 C27 S28 C30 -26.5(11) .
S25 C27 S28 C30 150.2(7) .
C28 C27 S28 C130 7.8(16) .
S25 C27 S28 C130 -175.5(13) .
C29 C30 S28 C27 60.2(9) .
C29 C30 S28 C130 -32(2) .
C28 S27 C129 C130 -45(3) .
C29 S27 C129 C130 38(3) .
S27 C129 C130 S28 70(4) .
C27 S28 C130 C129 -49(3) .
C30 S28 C130 C129 44(2) .
S31 C31 C32 S32 65.7(13) .
S32 C33 C34 S31 5.0(17) .
S33 C33 C34 S31 -179.5(7) .
S32 C33 C34 S34 -174.4(7) .
S33 C33 C34 S34 1.1(12) .
S33 C35 C36 S36 1.1(15) .
S34 C35 C36 S36 -175.4(6) .
S33 C35 C36 S35 174.8(6) .
S34 C35 C36 S35 -1.7(15) .
S35 C37 C38 S36 0.9(13) .
S38 C37 C38 S36 -175.5(7) .
S35 C37 C38 S37 174.6(7) .
S38 C37 C38 S37 -1.8(17) .
S37 C39 C40 S38 -65.4(10) .
C33 C34 S31 C31 -1.1(12) .
S34 C34 S31 C31 178.3(7) .
C32 C31 S31 C34 -34.0(12) .
C34 C33 S32 C32 18.5(12) .
S33 C33 S32 C32 -157.0(7) .
C31 C32 S32 C33 -53.3(11) .
C36 C35 S33 C33 172.0(10) .
S34 C35 S33 C33 -11.3(7) .
C34 C33 S33 C35 6.1(10) .
S32 C33 S33 C35 -177.9(7) .
C36 C35 S34 C34 -171.6(10) .
S33 C35 S34 C34 11.6(7) .
C33 C34 S34 C35 -7.6(10) .
S31 C34 S34 C35 172.9(7) .
C38 C37 S35 C36 5.4(10) .
S38 C37 S35 C36 -177.7(6) .
C35 C36 S35 C37 176.1(10) .
S36 C36 S35 C37 -9.8(7) .
C35 C36 S36 C38 -175.8(10) .
S35 C36 S36 C38 10.2(7) .
C37 C38 S36 C36 -6.7(10) .
S37 C38 S36 C36 178.9(7) .
C37 C38 S37 C39 -26.1(12) .
S36 C38 S37 C39 147.6(7) .
C40 C39 S37 C38 59.7(9) .
C38 C37 S38 C40 3.2(12) .
S35 C37 S38 C40 -173.3(6) .
C39 C40 S38 C37 29.2(9) .
O44 C41 C42 O43 5.1(15) .
O41 C41 C42 O43 -174.0(11) .
O44 C41 C42 O42 -176.3(11) .
O41 C41 C42 O42 4.6(13) .
O44 C41 O41 Fe1 169.0(9) .
C42 C41 O41 Fe1 -11.9(11) .
O43 C42 O42 Fe1 -176.6(10) .
C41 C42 O42 Fe1 4.9(11) .
O42 C42 O43 Li1 -170.9(11) .
C41 C42 O43 Li1 7.5(12) .
O41 C41 O44 Li1 164.0(11) .
C42 C41 O44 Li1 -15.0(13) .
O54 C51 C52 O53 -4.1(15) .
O51 C51 C52 O53 176.3(12) .
O54 C51 C52 O52 174.9(12) .
O51 C51 C52 O52 -4.7(12) .
O54 C51 O51 Fe1 -177.5(10) .
C52 C51 O51 Fe1 2.1(11) .
O53 C52 O52 Fe1 -176.0(10) .
C51 C52 O52 Fe1 5.0(11) .
O64 C61 C62 O63 2.3(15) .
O61 C61 C62 O63 -176.9(11) .
O64 C61 C62 O62 -175.9(10) .
O61 C61 C62 O62 4.9(13) .
O64 C61 O61 Fe1 -174.1(9) 1_655
C62 C61 O61 Fe1 5.0(11) 1_655
O63 C62 O62 Fe1 169.3(9) 1_655
C61 C62 O62 Fe1 -12.6(10) 1_655
O62 C62 O63 Li1 169.3(10) .
C61 C62 O63 Li1 -8.7(13) .
O61 C61 O64 Li1 -175.6(10) .
C62 C61 O64 Li1 5.3(12) .
