#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:01:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178799 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/53/4105315.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_4105315
loop_
_publ_author_name
'Matthias Scheibitz'
'Haiyan Li'
'Jan Schnorr'
'Alejandro Sánchez Perucha'
'Michael Bolte'
'Hans-Wolfram Lerner'
'Frieder Jäkle'
'Matthias Wagner'
_publ_section_title
;
 Ferrocenylhydridoborates: Synthesis, Structural Characterization, and
 Application to the Preparation of Ferrocenylborane Polymers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16319
_journal_page_last               16329
_journal_paper_doi               10.1021/ja906575s
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C41.33 H81.33 B4 Fe2 Li4 O5.33'
_chemical_formula_weight         846.43
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.324(16)
_cell_angle_beta                 92.741(16)
_cell_angle_gamma                99.274(16)
_cell_formula_units_Z            3
_cell_length_a                   14.798(3)
_cell_length_b                   15.367(3)
_cell_length_c                   17.476(4)
_cell_measurement_reflns_used    8818
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      3.6
_cell_volume                     3801.6(14)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_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  0.1060
_diffrn_reflns_av_sigmaI/netI    0.2410
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26134
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         3.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  0.8016
_exptl_absorpt_correction_T_min  0.7587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Spek, 1990; Blessing, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.667
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         13536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.667
_refine_ls_R_factor_all          0.1554
_refine_ls_R_factor_gt           0.0535
_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)+(0.0011P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                5036
_reflns_number_total             13536
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja906575s_si_003.cif
_cod_data_source_block           wa291
_cod_database_code               4105315
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
Fe1 Fe 1.19317(5) 0.78091(4) 0.25518(4) 0.03250(19) Uani 1 1 d . . .
Fe2 Fe 0.61290(5) 0.84855(5) 0.11579(5) 0.0456(2) Uani 1 1 d . . .
B1 B 1.0461(5) 0.9286(4) 0.2641(4) 0.057(2) Uani 1 1 d . . .
H1A H 1.0470 0.9929 0.2887 0.086 Uiso 1 1 calc R . .
H1B H 0.9931 0.8915 0.2795 0.086 Uiso 1 1 calc R . .
H1C H 1.0417 0.9192 0.2066 0.086 Uiso 1 1 calc R . .
B2 B 1.0012(4) 0.6957(4) 0.1341(4) 0.0422(16) Uani 1 1 d . . .
H2A H 1.0059 0.7483 0.1109 0.063 Uiso 1 1 calc R . .
H2B H 0.9612 0.7034 0.1774 0.063 Uiso 1 1 calc R . .
H2C H 0.9752 0.6404 0.0937 0.063 Uiso 1 1 calc R . .
B3 B 0.8347(4) 0.9440(4) 0.1435(4) 0.0439(16) Uani 1 1 d . . .
H3A H 0.8640 0.8997 0.1080 0.066 Uiso 1 1 calc R . .
H3B H 0.8339 0.9304 0.1956 0.066 Uiso 1 1 calc R . .
H3C H 0.8695 1.0053 0.1485 0.066 Uiso 1 1 calc R . .
B4 B 0.7490(4) 0.7226(3) 0.1802(4) 0.0429(15) Uani 1 1 d . . .
H4A H 0.7429 0.6623 0.1912 0.064 Uiso 1 1 calc R . .
H4B H 0.7818 0.7683 0.2258 0.064 Uiso 1 1 calc R . .
H4C H 0.7835 0.7235 0.1337 0.064 Uiso 1 1 calc R . .
Li1 Li 0.9352(6) 1.0449(5) 0.2634(6) 0.051(2) Uani 1 1 d . . .
Li2 Li 0.8379(6) 0.6031(5) 0.1244(5) 0.044(2) Uani 1 1 d . . .
Li3 Li 1.1109(6) 0.8420(5) 0.1451(5) 0.048(2) Uani 1 1 d . . .
Li4 Li 0.8960(6) 0.8209(6) 0.1828(6) 0.044(2) Uani 1 1 d . . .
C11 C 1.1379(3) 0.8999(3) 0.2926(3) 0.0379(12) Uani 1 1 d . . .
C12 C 1.1471(4) 0.8551(3) 0.3546(3) 0.0451(13) Uani 1 1 d . . .
H12 H 1.0982 0.8337 0.3825 0.054 Uiso 1 1 calc R . .
C13 C 1.2394(4) 0.8473(3) 0.3682(3) 0.0484(15) Uani 1 1 d . . .
H13 H 1.2627 0.8203 0.4069 0.058 Uiso 1 1 calc R . .
C14 C 1.2918(4) 0.8860(3) 0.3154(3) 0.0491(15) Uani 1 1 d . . .
H14 H 1.3560 0.8896 0.3111 0.059 Uiso 1 1 calc R . .
C15 C 1.2289(4) 0.9185(3) 0.2696(3) 0.0432(14) Uani 1 1 d . . .
H15 H 1.2452 0.9487 0.2292 0.052 Uiso 1 1 calc R . .
C21 C 1.1002(3) 0.6874(3) 0.1671(3) 0.0329(12) Uani 1 1 d . . .
C22 C 1.1179(4) 0.6527(3) 0.2364(3) 0.0412(14) Uani 1 1 d . . .
H22 H 1.0727 0.6337 0.2689 0.049 Uiso 1 1 calc R . .
C23 C 1.2138(4) 0.6520(3) 0.2476(3) 0.0416(13) Uani 1 1 d . . .
H23 H 1.2428 0.6318 0.2882 0.050 Uiso 1 1 calc R . .
C24 C 1.2579(3) 0.6857(3) 0.1895(3) 0.0412(13) Uani 1 1 d . . .
H24 H 1.3220 0.6936 0.1835 0.049 Uiso 1 1 calc R . .
C25 C 1.1884(3) 0.7062(3) 0.1403(3) 0.0387(13) Uani 1 1 d . . .
H25 H 1.2000 0.7297 0.0952 0.046 Uiso 1 1 calc R . .
C31 C 0.7344(4) 0.9387(3) 0.1091(3) 0.0426(13) Uani 1 1 d . . .
C32 C 0.6639(4) 0.9845(3) 0.1421(4) 0.0509(16) Uani 1 1 d . . .
H32 H 0.6703 1.0242 0.1933 0.061 Uiso 1 1 calc R . .
C33 C 0.5830(4) 0.9642(4) 0.0898(5) 0.068(2) Uani 1 1 d . . .
H33 H 0.5275 0.9868 0.0993 0.081 Uiso 1 1 calc R . .
C34 C 0.6015(4) 0.9033(5) 0.0203(5) 0.075(2) Uani 1 1 d . . .
H34 H 0.5609 0.8774 -0.0260 0.089 Uiso 1 1 calc R . .
C35 C 0.6932(4) 0.8885(4) 0.0339(4) 0.0578(16) Uani 1 1 d . . .
H35 H 0.7229 0.8497 -0.0032 0.069 Uiso 1 1 calc R . .
C41 C 0.6504(4) 0.7447(3) 0.1636(3) 0.0444(14) Uani 1 1 d . . .
C42 C 0.5999(4) 0.8021(3) 0.2145(4) 0.0593(17) Uani 1 1 d . . .
H42 H 0.6226 0.8371 0.2660 0.071 Uiso 1 1 calc R . .
C43 C 0.5128(4) 0.8003(4) 0.1785(5) 0.069(2) Uani 1 1 d . . .
H43 H 0.4671 0.8321 0.2018 0.083 Uiso 1 1 calc R . .
C44 C 0.5048(4) 0.7444(4) 0.1036(5) 0.073(2) Uani 1 1 d . . .
H44 H 0.4531 0.7313 0.0658 0.088 Uiso 1 1 calc R . .
C45 C 0.5893(4) 0.7096(4) 0.0931(4) 0.0592(17) Uani 1 1 d . . .
H45 H 0.6026 0.6695 0.0466 0.071 Uiso 1 1 calc R . .
C101 C 1.1357(7) 1.1834(9) 0.1973(7) 0.198(7) Uani 1 1 d . . .
H10A H 1.2022 1.2033 0.2094 0.297 Uiso 1 1 calc R . .
H10B H 1.1125 1.2193 0.1636 0.297 Uiso 1 1 calc R . .
H10C H 1.1228 1.1190 0.1696 0.297 Uiso 1 1 calc R . .
C102 C 1.0921(6) 1.1958(5) 0.2679(5) 0.103(3) Uani 1 1 d . . .
H10D H 1.1070 1.2610 0.2956 0.123 Uiso 1 1 calc R . .
H10E H 1.1183 1.1613 0.3022 0.123 Uiso 1 1 calc R . .
O103 O 0.9947(3) 1.1687(2) 0.2591(3) 0.0690(12) Uani 1 1 d . . .
C104 C 0.9445(7) 1.2363(4) 0.2459(5) 0.101(3) Uani 1 1 d . . .
H10F H 0.9580 1.2496 0.1944 0.121 Uiso 1 1 calc R . .
H10G H 0.9654 1.2928 0.2875 0.121 Uiso 1 1 calc R . .
C105 C 0.8461(6) 1.2090(5) 0.2461(5) 0.106(3) Uani 1 1 d . . .
H10H H 0.8150 1.2578 0.2368 0.159 Uiso 1 1 calc R . .
H10I H 0.8321 1.1971 0.2973 0.159 Uiso 1 1 calc R . .
H10J H 0.8247 1.1538 0.2043 0.159 Uiso 1 1 calc R . .
C201 C 0.7181(9) 1.0443(10) 0.3935(6) 0.209(7) Uani 1 1 d . . .
H20A H 0.6653 0.9988 0.3980 0.313 Uiso 1 1 calc R . .
H20B H 0.7023 1.0751 0.3528 0.313 Uiso 1 1 calc R . .
H20C H 0.7341 1.0889 0.4443 0.313 Uiso 1 1 calc R . .
C202 C 0.7926(9) 1.0018(8) 0.3730(7) 0.165(5) Uani 1 1 d . . .
H20D H 0.7747 0.9561 0.3223 0.198 Uiso 1 1 calc R . .
H20E H 0.8057 0.9688 0.4135 0.198 Uiso 1 1 calc R . .
O203 O 0.8788(4) 1.0625(3) 0.3649(3) 0.0829(14) Uani 1 1 d . . .
C204 C 0.9225(14) 1.1098(16) 0.4391(8) 0.298(13) Uani 1 1 d . . .
H20F H 0.8830 1.1548 0.4589 0.358 Uiso 1 1 calc R . .
H20G H 0.9125 1.0648 0.4716 0.358 Uiso 1 1 calc R . .
C205 C 0.9977(9) 1.1496(11) 0.4611(9) 0.221(9) Uani 1 1 d . . .
H20H H 1.0026 1.1727 0.5186 0.331 Uiso 1 1 calc R . .
H20I H 1.0112 1.2007 0.4362 0.331 Uiso 1 1 calc R . .
H20J H 1.0418 1.1086 0.4468 0.331 Uiso 1 1 calc R . .
C301 C 0.9035(7) 0.3778(5) 0.0893(5) 0.124(3) Uani 1 1 d . . .
H30A H 0.9530 0.3443 0.0724 0.186 Uiso 1 1 calc R . .
H30B H 0.8767 0.3959 0.0443 0.186 Uiso 1 1 calc R . .
H30C H 0.8559 0.3389 0.1093 0.186 Uiso 1 1 calc R . .
C302 C 0.9390(6) 0.4555(5) 0.1492(6) 0.111(3) Uani 1 1 d . . .
H30D H 0.9879 0.4941 0.1290 0.133 Uiso 1 1 calc R . .
H30E H 0.9672 0.4369 0.1941 0.133 Uiso 1 1 calc R . .
O303 O 0.8686(3) 0.5083(2) 0.1770(2) 0.0633(12) Uani 1 1 d . . .
C304 C 0.8391(6) 0.4995(4) 0.2508(4) 0.090(2) Uani 1 1 d . . .
H30F H 0.8551 0.4430 0.2614 0.108 Uiso 1 1 calc R . .
H30G H 0.7713 0.4935 0.2483 0.108 Uiso 1 1 calc R . .
C305 C 0.8795(5) 0.5759(4) 0.3163(4) 0.074(2) Uani 1 1 d . . .
H30H H 0.8562 0.5656 0.3656 0.110 Uiso 1 1 calc R . .
H30I H 0.8628 0.6320 0.3070 0.110 Uiso 1 1 calc R . .
H30J H 0.9465 0.5814 0.3203 0.110 Uiso 1 1 calc R . .
C401 C 0.7994(8) 0.6273(6) -0.0737(6) 0.161(5) Uani 1 1 d . . .
H40A H 0.8300 0.6356 -0.1206 0.241 Uiso 1 1 calc R . .
H40B H 0.8198 0.6811 -0.0301 0.241 Uiso 1 1 calc R . .
H40C H 0.7327 0.6191 -0.0853 0.241 Uiso 1 1 calc R . .
C402 C 0.8225(6) 0.5481(5) -0.0515(4) 0.089(2) Uani 1 1 d . . .
H40D H 0.8899 0.5559 -0.0406 0.107 Uiso 1 1 calc R . .
H40E H 0.8026 0.4939 -0.0958 0.107 Uiso 1 1 calc R . .
O403 O 0.7780(3) 0.5345(2) 0.0178(2) 0.0605(11) Uani 1 1 d . . .
C404 C 0.6866(5) 0.4852(4) -0.0002(4) 0.080(2) Uani 1 1 d . . .
H40F H 0.6865 0.4292 -0.0417 0.096 Uiso 1 1 calc R . .
H40G H 0.6479 0.5225 -0.0215 0.096 Uiso 1 1 calc R . .
C405 C 0.6472(6) 0.4611(5) 0.0668(5) 0.108(3) Uani 1 1 d . . .
H40H H 0.5844 0.4276 0.0511 0.161 Uiso 1 1 calc R . .
H40I H 0.6458 0.5163 0.1078 0.161 Uiso 1 1 calc R . .
H40J H 0.6842 0.4228 0.0875 0.161 Uiso 1 1 calc R . .
C501 C 1.3149(5) 0.8419(5) -0.0088(5) 0.089(2) Uani 1 1 d . . .
H50A H 1.3823 0.8545 -0.0038 0.134 Uiso 1 1 calc R . .
H50B H 1.2919 0.8573 -0.0566 0.134 Uiso 1 1 calc R . .
H50C H 1.2933 0.7773 -0.0122 0.134 Uiso 1 1 calc R . .
C502 C 1.2813(4) 0.8960(4) 0.0595(4) 0.0663(19) Uani 1 1 d . . .
H50D H 1.3046 0.9609 0.0623 0.080 Uiso 1 1 calc R . .
H50E H 1.3083 0.8821 0.1073 0.080 Uiso 1 1 calc R . .
O503 O 1.1808(3) 0.8839(2) 0.0624(2) 0.0597(11) Uani 1 1 d . . .
C504 C 1.1404(5) 0.9241(5) 0.0085(5) 0.089(2) Uani 1 1 d . . .
H50F H 1.1705 0.9120 -0.0413 0.107 Uiso 1 1 calc R . .
H50G H 1.1508 0.9907 0.0302 0.107 Uiso 1 1 calc R . .
C505 C 1.0421(5) 0.8904(5) -0.0084(5) 0.089(2) Uani 1 1 d . . .
H50H H 1.0172 0.9195 -0.0471 0.133 Uiso 1 1 calc R . .
H50I H 1.0115 0.9045 0.0403 0.133 Uiso 1 1 calc R . .
H50J H 1.0313 0.8244 -0.0300 0.133 Uiso 1 1 calc R . .
Fe3 Fe 0.19803(5) 0.52844(4) 0.46489(5) 0.0383(2) Uani 1 1 d . . .
B5 B 0.4198(4) 0.5941(4) 0.5358(3) 0.0373(14) Uani 1 1 d . . .
H5A H 0.4480 0.6231 0.5894 0.056 Uiso 1 1 calc R . .
H5B H 0.4561 0.6185 0.4976 0.056 Uiso 1 1 calc R . .
H5C H 0.4180 0.5283 0.5254 0.056 Uiso 1 1 calc R . .
B6 B 0.3253(4) 0.3773(4) 0.3729(4) 0.0454(16) Uani 1 1 d . . .
H6A H 0.3138 0.3153 0.3395 0.068 Uiso 1 1 calc R . .
H6B H 0.3627 0.3793 0.4213 0.068 Uiso 1 1 calc R . .
H6C H 0.3580 0.4187 0.3443 0.068 Uiso 1 1 calc R . .
Li5 Li 0.4671(6) 0.4965(5) 0.4132(5) 0.043(2) Uani 1 1 d . . .
Li6 Li 0.5662(6) 0.7223(6) 0.6187(6) 0.050(2) Uani 1 1 d . . .
C51 C 0.3188(3) 0.6138(3) 0.5276(3) 0.0326(11) Uani 1 1 d . . .
C52 C 0.2462(3) 0.6017(3) 0.5769(3) 0.0448(14) Uani 1 1 d . . .
H52 H 0.2501 0.5769 0.6217 0.054 Uiso 1 1 calc R . .
C53 C 0.1676(4) 0.6315(3) 0.5504(4) 0.0529(16) Uani 1 1 d . . .
H53 H 0.1111 0.6303 0.5740 0.064 Uiso 1 1 calc R . .
C54 C 0.1878(4) 0.6630(3) 0.4832(4) 0.0471(15) Uani 1 1 d . . .
H54 H 0.1477 0.6872 0.4528 0.057 Uiso 1 1 calc R . .
C55 C 0.2807(4) 0.6520(3) 0.4686(3) 0.0435(14) Uani 1 1 d . . .
H55 H 0.3121 0.6678 0.4262 0.052 Uiso 1 1 calc R . .
C61 C 0.2298(3) 0.4073(3) 0.3951(3) 0.0350(13) Uani 1 1 d . . .
C62 C 0.1789(3) 0.3909(3) 0.4580(3) 0.0403(13) Uani 1 1 d . . .
H62 H 0.1990 0.3633 0.4977 0.048 Uiso 1 1 calc R . .
C63 C 0.0924(4) 0.4215(3) 0.4539(4) 0.0553(17) Uani 1 1 d . . .
H63 H 0.0458 0.4180 0.4892 0.066 Uiso 1 1 calc R . .
C64 C 0.0912(4) 0.4574(4) 0.3875(4) 0.0587(18) Uani 1 1 d . . .
H64 H 0.0427 0.4834 0.3694 0.070 Uiso 1 1 calc R . .
C65 C 0.1742(4) 0.4486(3) 0.3515(4) 0.0493(15) Uani 1 1 d . . .
H65 H 0.1900 0.4677 0.3051 0.059 Uiso 1 1 calc R . .
C601 C 0.4470(7) 0.5339(6) 0.2042(5) 0.125(3) Uani 1 1 d . . .
H60A H 0.4550 0.4717 0.2035 0.187 Uiso 1 1 calc R . .
H60B H 0.4934 0.5607 0.1741 0.187 Uiso 1 1 calc R . .
H60C H 0.3855 0.5330 0.1803 0.187 Uiso 1 1 calc R . .
C602 C 0.4579(5) 0.5889(5) 0.2870(4) 0.081(2) Uani 1 1 d . . .
H60D H 0.4820 0.6531 0.2880 0.097 Uiso 1 1 calc R . .
H60E H 0.3970 0.5861 0.3084 0.097 Uiso 1 1 calc R . .
O603 O 0.5190(3) 0.5570(2) 0.3358(2) 0.0555(10) Uani 1 1 d . . .
C604 C 0.6151(5) 0.5842(5) 0.3288(5) 0.087(2) Uani 1 1 d . . .
H60F H 0.6240 0.5862 0.2734 0.104 Uiso 1 1 calc R . .
H60G H 0.6491 0.5384 0.3419 0.104 Uiso 1 1 calc R . .
C605 C 0.6535(5) 0.6740(6) 0.3810(4) 0.101(3) Uani 1 1 d . . .
H60H H 0.6310 0.6779 0.4333 0.152 Uiso 1 1 calc R . .
H60I H 0.6342 0.7217 0.3586 0.152 Uiso 1 1 calc R . .
H60J H 0.7207 0.6821 0.3857 0.152 Uiso 1 1 calc R . .
C701 C 0.7427(5) 0.8627(5) 0.5804(6) 0.119(3) Uani 1 1 d . . .
H70A H 0.7933 0.9086 0.5727 0.178 Uiso 1 1 calc R . .
H70B H 0.7508 0.8025 0.5506 0.178 Uiso 1 1 calc R . .
H70C H 0.7424 0.8636 0.6366 0.178 Uiso 1 1 calc R . .
C702 C 0.6585(5) 0.8819(4) 0.5532(6) 0.103(3) Uani 1 1 d . . .
H70D H 0.6516 0.9431 0.5832 0.123 Uiso 1 1 calc R . .
H70E H 0.6608 0.8834 0.4970 0.123 Uiso 1 1 calc R . .
O703 O 0.5804(3) 0.8191(2) 0.5602(3) 0.0729(13) Uani 1 1 d . . .
C704 C 0.4924(6) 0.8432(6) 0.5352(8) 0.134(4) Uani 1 1 d . . .
H70F H 0.4409 0.8006 0.5479 0.161 Uiso 1 1 calc R . .
H70G H 0.4886 0.9051 0.5659 0.161 Uiso 1 1 calc R . .
C705 C 0.4816(10) 0.8406(11) 0.4542(9) 0.246(10) Uani 1 1 d . . .
H70H H 0.4218 0.8559 0.4415 0.369 Uiso 1 1 calc R . .
H70I H 0.4848 0.7794 0.4233 0.369 Uiso 1 1 calc R . .
H70J H 0.5307 0.8846 0.4415 0.369 Uiso 1 1 calc R . .
C801 C 0.4204(13) 0.6965(8) 0.7918(8) 0.254(9) Uani 1 1 d . . .
H80A H 0.3588 0.6808 0.8053 0.380 Uiso 0.523(14) 1 d PR A 1
H80B H 0.4415 0.6423 0.7653 0.380 Uiso 0.523(14) 1 d PR A 1
H80C H 0.4600 0.7255 0.8389 0.380 Uiso 0.523(14) 1 d PR A 1
H80D H 0.4112 0.6678 0.8348 0.380 Uiso 0.477(14) 1 d PR A 2
H80E H 0.3855 0.7447 0.7971 0.380 Uiso 0.477(14) 1 d PR A 2
H80F H 0.4005 0.6525 0.7428 0.380 Uiso 0.477(14) 1 d PR A 2
C82' C 0.4183(9) 0.7585(9) 0.7369(8) 0.075(5) Uani 0.523(14) 1 d P A 1
H82A H 0.3973 0.8153 0.7626 0.090 Uiso 0.523(14) 1 calc PR A 1
H82B H 0.3782 0.7283 0.6879 0.090 Uiso 0.523(14) 1 calc PR A 1
C82" C 0.545(4) 0.743(3) 0.7908(19) 0.31(4) Uani 0.477(14) 1 d P A 2
H82C H 0.5702 0.7913 0.8381 0.371 Uiso 0.477(14) 1 calc PR A 2
H82D H 0.5837 0.6952 0.7804 0.371 Uiso 0.477(14) 1 calc PR A 2
O803 O 0.5220(3) 0.7769(3) 0.7201(3) 0.0951(18) Uani 1 1 d . . .
C84' C 0.5747(16) 0.822(4) 0.790(2) 0.42(5) Uani 0.523(14) 1 d P A 1
H84A H 0.5314 0.8464 0.8272 0.501 Uiso 0.523(14) 1 calc PR A 1
H84B H 0.5988 0.7751 0.8109 0.501 Uiso 0.523(14) 1 calc PR A 1
C85' C 0.633(5) 0.878(2) 0.795(2) 0.40(4) Uani 0.523(14) 1 d P A 1
H85A H 0.6567 0.9008 0.8504 0.594 Uiso 0.523(14) 1 calc PR A 1
H85B H 0.6125 0.9265 0.7750 0.594 Uiso 0.523(14) 1 calc PR A 1
H85C H 0.6813 0.8551 0.7638 0.594 Uiso 0.523(14) 1 calc PR A 1
C84" C 0.478(3) 0.8433(19) 0.733(3) 0.30(3) Uani 0.477(14) 1 d P A 2
H84C H 0.4475 0.8425 0.7824 0.356 Uiso 0.477(14) 1 calc PR A 2
H84D H 0.4290 0.8314 0.6898 0.356 Uiso 0.477(14) 1 calc PR A 2
C85" C 0.5333(13) 0.9437(9) 0.7422(13) 0.129(10) Uani 0.477(14) 1 d P A 2
H85D H 0.4908 0.9871 0.7524 0.194 Uiso 0.477(14) 1 calc PR A 2
H85E H 0.5619 0.9475 0.6934 0.194 Uiso 0.477(14) 1 calc PR A 2
H85F H 0.5810 0.9584 0.7863 0.194 Uiso 0.477(14) 1 calc PR 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'
B B 0.0013 0.0007 '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
C23 Fe1 C13 104.0(2) . .
C23 Fe1 C14 118.7(2) . .
C13 Fe1 C14 40.5(2) . .
C23 Fe1 C24 39.83(19) . .
C13 Fe1 C24 122.4(2) . .
C14 Fe1 C24 107.7(2) . .
C23 Fe1 C22 41.0(2) . .
C13 Fe1 C22 117.6(2) . .
C14 Fe1 C22 153.1(2) . .
C24 Fe1 C22 68.1(2) . .
C23 Fe1 C15 156.7(2) . .
C13 Fe1 C15 67.1(2) . .
C14 Fe1 C15 40.7(2) . .
C24 Fe1 C15 125.4(2) . .
C22 Fe1 C15 162.3(2) . .
C23 Fe1 C12 121.4(2) . .
C13 Fe1 C12 40.2(2) . .
C14 Fe1 C12 68.0(2) . .
C24 Fe1 C12 157.7(2) . .
C22 Fe1 C12 105.3(2) . .
C15 Fe1 C12 66.6(2) . .
C23 Fe1 C25 67.1(2) . .
C13 Fe1 C25 161.8(2) . .
C14 Fe1 C25 128.4(2) . .
C24 Fe1 C25 40.8(2) . .
C22 Fe1 C25 66.8(2) . .
C15 Fe1 C25 114.5(2) . .
C12 Fe1 C25 158.0(2) . .
C23 Fe1 C11 158.6(2) . .
C13 Fe1 C11 68.0(2) . .
C14 Fe1 C11 69.0(2) . .
C24 Fe1 C11 161.0(2) . .
C22 Fe1 C11 123.5(2) . .
C15 Fe1 C11 40.19(18) . .
C12 Fe1 C11 40.0(2) . .
C25 Fe1 C11 125.9(2) . .
C23 Fe1 C21 69.1(2) . .
C13 Fe1 C21 154.2(2) . .
C14 Fe1 C21 164.6(2) . .
C24 Fe1 C21 68.99(19) . .
C22 Fe1 C21 41.05(19) . .
C15 Fe1 C21 128.1(2) . .
C12 Fe1 C21 120.9(2) . .
C25 Fe1 C21 39.64(17) . .
C11 Fe1 C21 108.96(19) . .
C23 Fe1 Li3 127.0(2) . .
C13 Fe1 Li3 128.8(2) . .
C14 Fe1 Li3 106.2(2) . .
C24 Fe1 Li3 102.2(3) . .
C22 Fe1 Li3 100.7(2) . .
C15 Fe1 Li3 66.8(2) . .
C12 Fe1 Li3 100.0(3) . .
C25 Fe1 Li3 63.3(2) . .
C11 Fe1 Li3 62.6(2) . .
C21 Fe1 Li3 61.3(2) . .
C42 Fe2 C43 40.5(2) . .
C42 Fe2 C44 67.5(3) . .
C43 Fe2 C44 39.6(3) . .
C42 Fe2 C32 111.4(2) . .
C43 Fe2 C32 119.4(3) . .
C44 Fe2 C32 150.0(3) . .
C42 Fe2 C33 131.2(3) . .
C43 Fe2 C33 108.7(3) . .
C44 Fe2 C33 115.9(3) . .
C32 Fe2 C33 40.6(2) . .
C42 Fe2 C35 150.0(3) . .
C43 Fe2 C35 168.3(3) . .
C44 Fe2 C35 130.6(3) . .
C32 Fe2 C35 66.0(2) . .
C33 Fe2 C35 67.9(3) . .
C42 Fe2 C34 168.6(3) . .
C43 Fe2 C34 129.3(3) . .
C44 Fe2 C34 107.4(3) . .
C32 Fe2 C34 67.5(3) . .
C33 Fe2 C34 40.6(3) . .
C35 Fe2 C34 40.9(2) . .
C42 Fe2 C45 67.1(3) . .
C43 Fe2 C45 67.7(2) . .
C44 Fe2 C45 41.3(2) . .
C32 Fe2 C45 168.2(2) . .
C33 Fe2 C45 149.2(3) . .
C35 Fe2 C45 109.1(3) . .
C34 Fe2 C45 116.4(3) . .
C42 Fe2 C41 40.5(2) . .
C43 Fe2 C41 68.8(2) . .
C44 Fe2 C41 69.2(2) . .
C32 Fe2 C41 130.8(2) . .
C33 Fe2 C41 169.5(3) . .
C35 Fe2 C41 116.6(2) . .
C34 Fe2 C41 148.8(3) . .
C45 Fe2 C41 40.4(2) . .
C42 Fe2 C31 118.0(2) . .
C43 Fe2 C31 150.9(3) . .
C44 Fe2 C31 168.4(3) . .
C32 Fe2 C31 40.0(2) . .
C33 Fe2 C31 69.2(2) . .
C35 Fe2 C31 39.8(2) . .
C34 Fe2 C31 69.0(2) . .
C45 Fe2 C31 129.3(2) . .
C41 Fe2 C31 107.7(2) . .
C11 B1 H1A 109.5 . .
C11 B1 H1B 109.5 . .
H1A B1 H1B 109.5 . .
C11 B1 H1C 109.5 . .
H1A B1 H1C 109.5 . .
H1B B1 H1C 109.5 . .
C21 B2 H2A 109.5 . .
C21 B2 H2B 109.5 . .
H2A B2 H2B 109.5 . .
C21 B2 H2C 109.5 . .
H2A B2 H2C 109.5 . .
H2B B2 H2C 109.5 . .
C31 B3 H3A 109.5 . .
C31 B3 H3B 109.5 . .
H3A B3 H3B 109.5 . .
C31 B3 H3C 109.5 . .
H3A B3 H3C 109.5 . .
H3B B3 H3C 109.5 . .
C41 B4 H4A 109.5 . .
C41 B4 H4B 109.5 . .
H4A B4 H4B 109.5 . .
C41 B4 H4C 109.5 . .
H4A B4 H4C 109.5 . .
H4B B4 H4C 109.5 . .
O203 Li1 O103 104.6(4) . .
O203 Li1 Li4 106.6(4) . .
O103 Li1 Li4 148.6(4) . .
O303 Li2 O403 105.0(4) . .
O303 Li2 Li4 128.7(4) . .
O403 Li2 Li4 125.7(4) . .
O503 Li3 C21 123.6(4) . .
O503 Li3 C11 128.7(4) . .
C21 Li3 C11 86.9(3) . .
O503 Li3 C25 94.6(4) . .
C21 Li3 C25 32.90(18) . .
C11 Li3 C25 94.8(3) . .
O503 Li3 C15 99.7(4) . .
C21 Li3 C15 94.1(3) . .
C11 Li3 C15 32.04(19) . .
C25 Li3 C15 84.0(3) . .
O503 Li3 Fe1 120.9(4) . .
C21 Li3 Fe1 48.5(2) . .
C11 Li3 Fe1 47.9(2) . .
C25 Li3 Fe1 46.8(2) . .
C15 Li3 Fe1 45.55(19) . .
O503 Li3 Li4 134.4(5) . .
C21 Li3 Li4 84.6(3) . .
C11 Li3 Li4 82.6(3) . .
C25 Li3 Li4 117.3(3) . .
C15 Li3 Li4 114.4(4) . .
Fe1 Li3 Li4 104.6(3) . .
Li2 Li4 Li3 99.3(3) . .
Li2 Li4 Li1 171.7(4) . .
Li3 Li4 Li1 87.6(3) . .
C12 C11 C15 104.4(5) . .
C12 C11 B1 125.3(5) . .
C15 C11 B1 130.0(5) . .
C12 C11 Fe1 68.3(3) . .
C15 C11 Fe1 67.9(3) . .
B1 C11 Fe1 131.7(3) . .
C12 C11 Li3 132.3(4) . .
C15 C11 Li3 78.8(4) . .
B1 C11 Li3 71.8(4) . .
Fe1 C11 Li3 69.5(2) . .
C13 C12 C11 109.8(5) . .
C13 C12 Fe1 69.0(3) . .
C11 C12 Fe1 71.7(3) . .
C13 C12 H12 125.1 . .
C11 C12 H12 125.1 . .
Fe1 C12 H12 125.8 . .
C12 C13 C14 109.0(5) . .
C12 C13 Fe1 70.9(3) . .
C14 C13 Fe1 70.0(3) . .
C12 C13 H13 125.5 . .
C14 C13 H13 125.5 . .
Fe1 C13 H13 125.2 . .
C13 C14 C15 105.8(5) . .
C13 C14 Fe1 69.5(3) . .
C15 C14 Fe1 70.1(3) . .
C13 C14 H14 127.1 . .
C15 C14 H14 127.1 . .
Fe1 C14 H14 124.9 . .
C14 C15 C11 110.9(5) . .
C14 C15 Fe1 69.3(3) . .
C11 C15 Fe1 72.0(3) . .
C14 C15 Li3 134.1(4) . .
C11 C15 Li3 69.2(3) . .
Fe1 C15 Li3 67.6(2) . .
C14 C15 H15 124.6 . .
C11 C15 H15 124.6 . .
Fe1 C15 H15 125.8 . .
Li3 C15 H15 72.5 . .
C25 C21 C22 103.7(5) . .
C25 C21 B2 132.3(5) . .
C22 C21 B2 124.0(4) . .
C25 C21 Fe1 68.2(3) . .
C22 C21 Fe1 67.0(3) . .
B2 C21 Fe1 129.2(3) . .
C25 C21 Li3 75.5(3) . .
C22 C21 Li3 133.6(4) . .
B2 C21 Li3 72.9(3) . .
Fe1 C21 Li3 70.1(2) . .
C23 C22 C21 109.0(5) . .
C23 C22 Fe1 68.8(3) . .
C21 C22 Fe1 72.0(3) . .
C23 C22 H22 125.5 . .
C21 C22 H22 125.5 . .
Fe1 C22 H22 125.3 . .
C24 C23 C22 109.0(5) . .
C24 C23 Fe1 70.6(3) . .
C22 C23 Fe1 70.2(3) . .
C24 C23 H23 125.5 . .
C22 C23 H23 125.5 . .
Fe1 C23 H23 125.3 . .
C23 C24 C25 106.8(4) . .
C23 C24 Fe1 69.6(3) . .
C25 C24 Fe1 70.5(3) . .
C23 C24 H24 126.6 . .
C25 C24 H24 126.6 . .
Fe1 C24 H24 124.9 . .
C21 C25 C24 111.6(5) . .
C21 C25 Fe1 72.2(3) . .
C24 C25 Fe1 68.8(3) . .
C21 C25 Li3 71.6(3) . .
C24 C25 Li3 134.6(4) . .
Fe1 C25 Li3 69.9(2) . .
C21 C25 H25 124.2 . .
C24 C25 H25 124.2 . .
Fe1 C25 H25 126.5 . .
Li3 C25 H25 69.9 . .
C35 C31 C32 103.1(5) . .
C35 C31 B3 127.0(5) . .
C32 C31 B3 129.9(5) . .
C35 C31 Fe2 67.5(3) . .
C32 C31 Fe2 67.3(3) . .
B3 C31 Fe2 130.3(4) . .
C33 C32 C31 112.2(6) . .
C33 C32 Fe2 69.7(3) . .
C31 C32 Fe2 72.7(3) . .
C33 C32 H32 123.9 . .
C31 C32 H32 123.9 . .
Fe2 C32 H32 125.3 . .
C32 C33 C34 106.4(6) . .
C32 C33 Fe2 69.6(3) . .
C34 C33 Fe2 69.9(3) . .
C32 C33 H33 126.8 . .
C34 C33 H33 126.8 . .
Fe2 C33 H33 125.3 . .
C33 C34 C35 106.4(6) . .
C33 C34 Fe2 69.5(4) . .
C35 C34 Fe2 69.4(4) . .
C33 C34 H34 126.8 . .
C35 C34 H34 126.8 . .
Fe2 C34 H34 125.9 . .
C31 C35 C34 111.9(6) . .
C31 C35 Fe2 72.7(3) . .
C34 C35 Fe2 69.7(3) . .
C31 C35 H35 124.1 . .
C34 C35 H35 124.1 . .
Fe2 C35 H35 125.1 . .
C42 C41 C45 103.5(5) . .
C42 C41 B4 129.1(6) . .
C45 C41 B4 127.4(5) . .
C42 C41 Fe2 66.7(3) . .
C45 C41 Fe2 67.9(3) . .
B4 C41 Fe2 129.4(3) . .
C43 C42 C41 111.3(6) . .
C43 C42 Fe2 70.2(4) . .
C41 C42 Fe2 72.8(3) . .
C43 C42 H42 124.4 . .
C41 C42 H42 124.4 . .
Fe2 C42 H42 124.1 . .
C44 C43 C42 108.3(6) . .
C44 C43 Fe2 70.5(4) . .
C42 C43 Fe2 69.3(3) . .
C44 C43 H43 125.9 . .
C42 C43 H43 125.9 . .
Fe2 C43 H43 125.9 . .
C43 C44 C45 107.3(6) . .
C43 C44 Fe2 69.9(3) . .
C45 C44 Fe2 69.7(3) . .
C43 C44 H44 126.3 . .
C45 C44 H44 126.3 . .
Fe2 C44 H44 125.6 . .
C41 C45 C44 109.6(6) . .
C41 C45 Fe2 71.7(3) . .
C44 C45 Fe2 68.9(3) . .
C41 C45 H45 125.2 . .
C44 C45 H45 125.2 . .
Fe2 C45 H45 125.7 . .
C102 C101 H10A 109.5 . .
C102 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
C102 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
C101 C102 O103 115.5(7) . .
C101 C102 H10D 108.4 . .
O103 C102 H10D 108.4 . .
C101 C102 H10E 108.4 . .
O103 C102 H10E 108.4 . .
H10D C102 H10E 107.5 . .
C104 O103 C102 115.0(6) . .
C104 O103 Li1 123.2(5) . .
C102 O103 Li1 121.8(5) . .
O103 C104 C105 112.8(6) . .
O103 C104 H10F 109.0 . .
C105 C104 H10F 109.0 . .
O103 C104 H10G 109.0 . .
C105 C104 H10G 109.0 . .
H10F C104 H10G 107.8 . .
C104 C105 H10H 109.5 . .
C104 C105 H10I 109.5 . .
H10H C105 H10I 109.5 . .
C104 C105 H10J 109.5 . .
H10H C105 H10J 109.5 . .
H10I C105 H10J 109.5 . .
C202 C201 H20A 109.5 . .
C202 C201 H20B 109.5 . .
H20A C201 H20B 109.5 . .
C202 C201 H20C 109.5 . .
H20A C201 H20C 109.5 . .
H20B C201 H20C 109.5 . .
C201 C202 O203 115.9(10) . .
C201 C202 H20D 108.3 . .
O203 C202 H20D 108.3 . .
C201 C202 H20E 108.3 . .
O203 C202 H20E 108.3 . .
H20D C202 H20E 107.4 . .
C204 O203 C202 110.9(9) . .
C204 O203 Li1 126.4(9) . .
C202 O203 Li1 120.3(6) . .
C205 C204 O203 133.7(17) . .
C205 C204 H20F 103.8 . .
O203 C204 H20F 103.8 . .
C205 C204 H20G 103.8 . .
O203 C204 H20G 103.8 . .
H20F C204 H20G 105.4 . .
C204 C205 H20H 109.5 . .
C204 C205 H20I 109.5 . .
H20H C205 H20I 109.5 . .
C204 C205 H20J 109.5 . .
H20H C205 H20J 109.5 . .
H20I C205 H20J 109.5 . .
C302 C301 H30A 109.5 . .
C302 C301 H30B 109.5 . .
H30A C301 H30B 109.5 . .
C302 C301 H30C 109.5 . .
H30A C301 H30C 109.5 . .
H30B C301 H30C 109.5 . .
C301 C302 O303 112.2(8) . .
C301 C302 H30D 109.2 . .
O303 C302 H30D 109.2 . .
C301 C302 H30E 109.2 . .
O303 C302 H30E 109.2 . .
H30D C302 H30E 107.9 . .
C304 O303 C302 114.5(6) . .
C304 O303 Li2 123.4(5) . .
C302 O303 Li2 120.9(5) . .
O303 C304 C305 113.6(5) . .
O303 C304 H30F 108.8 . .
C305 C304 H30F 108.8 . .
O303 C304 H30G 108.8 . .
C305 C304 H30G 108.8 . .
H30F C304 H30G 107.7 . .
C304 C305 H30H 109.5 . .
C304 C305 H30I 109.5 . .
H30H C305 H30I 109.5 . .
C304 C305 H30J 109.5 . .
H30H C305 H30J 109.5 . .
H30I C305 H30J 109.5 . .
C402 C401 H40A 109.5 . .
C402 C401 H40B 109.5 . .
H40A C401 H40B 109.5 . .
C402 C401 H40C 109.5 . .
H40A C401 H40C 109.5 . .
H40B C401 H40C 109.5 . .
C401 C402 O403 110.5(7) . .
C401 C402 H40D 109.6 . .
O403 C402 H40D 109.6 . .
C401 C402 H40E 109.6 . .
O403 C402 H40E 109.6 . .
H40D C402 H40E 108.1 . .
C404 O403 C402 113.0(5) . .
C404 O403 Li2 126.9(4) . .
C402 O403 Li2 118.9(4) . .
O403 C404 C405 113.0(6) . .
O403 C404 H40F 109.0 . .
C405 C404 H40F 109.0 . .
O403 C404 H40G 109.0 . .
C405 C404 H40G 109.0 . .
H40F C404 H40G 107.8 . .
C404 C405 H40H 109.5 . .
C404 C405 H40I 109.5 . .
H40H C405 H40I 109.5 . .
C404 C405 H40J 109.5 . .
H40H C405 H40J 109.5 . .
H40I C405 H40J 109.5 . .
C502 C501 H50A 109.5 . .
C502 C501 H50B 109.5 . .
H50A C501 H50B 109.5 . .
C502 C501 H50C 109.5 . .
H50A C501 H50C 109.5 . .
H50B C501 H50C 109.5 . .
C501 C502 O503 116.6(6) . .
C501 C502 H50D 108.1 . .
O503 C502 H50D 108.1 . .
C501 C502 H50E 108.1 . .
O503 C502 H50E 108.1 . .
H50D C502 H50E 107.3 . .
C504 O503 C502 111.2(5) . .
C504 O503 Li3 121.5(5) . .
C502 O503 Li3 126.1(5) . .
O503 C504 C505 112.5(6) . .
O503 C504 H50F 109.1 . .
C505 C504 H50F 109.1 . .
O503 C504 H50G 109.1 . .
C505 C504 H50G 109.1 . .
H50F C504 H50G 107.8 . .
C504 C505 H50H 109.5 . .
C504 C505 H50I 109.5 . .
H50H C505 H50I 109.5 . .
C504 C505 H50J 109.5 . .
H50H C505 H50J 109.5 . .
H50I C505 H50J 109.5 . .
C64 Fe3 C53 115.4(2) . .
C64 Fe3 C63 40.2(2) . .
C53 Fe3 C63 106.2(2) . .
C64 Fe3 C52 149.2(2) . .
C53 Fe3 C52 40.4(2) . .
C63 Fe3 C52 117.3(2) . .
C64 Fe3 C54 107.0(2) . .
C53 Fe3 C54 40.0(2) . .
C63 Fe3 C54 126.8(2) . .
C52 Fe3 C54 67.2(2) . .
C64 Fe3 C65 40.7(2) . .
C53 Fe3 C65 149.7(3) . .
C63 Fe3 C65 67.8(2) . .
C52 Fe3 C65 169.1(2) . .
C54 Fe3 C65 118.4(2) . .
C64 Fe3 C62 67.2(2) . .
C53 Fe3 C62 129.9(2) . .
C63 Fe3 C62 40.9(2) . .
C52 Fe3 C62 110.9(2) . .
C54 Fe3 C62 166.4(2) . .
C65 Fe3 C62 66.0(2) . .
C64 Fe3 C55 130.2(3) . .
C53 Fe3 C55 67.5(2) . .
C63 Fe3 C55 166.5(2) . .
C52 Fe3 C55 66.3(2) . .
C54 Fe3 C55 40.9(2) . .
C65 Fe3 C55 111.1(2) . .
C62 Fe3 C55 152.0(2) . .
C64 Fe3 C61 68.0(2) . .
C53 Fe3 C61 168.2(2) . .
C63 Fe3 C61 68.5(2) . .
C52 Fe3 C61 131.5(2) . .
C54 Fe3 C61 151.6(2) . .
C65 Fe3 C61 39.5(2) . .
C62 Fe3 C61 39.46(18) . .
C55 Fe3 C61 119.9(2) . .
C64 Fe3 C51 168.8(3) . .
C53 Fe3 C51 68.36(19) . .
C63 Fe3 C51 150.6(3) . .
C52 Fe3 C51 39.86(17) . .
C54 Fe3 C51 68.6(2) . .
C65 Fe3 C51 131.4(2) . .
C62 Fe3 C51 119.4(2) . .
C55 Fe3 C51 39.95(19) . .
C61 Fe3 C51 110.66(18) . .
C51 B5 H5A 109.5 . .
C51 B5 H5B 109.5 . .
H5A B5 H5B 109.5 . .
C51 B5 H5C 109.5 . .
H5A B5 H5C 109.5 . .
H5B B5 H5C 109.5 . .
C61 B6 H6A 109.5 . .
C61 B6 H6B 109.5 . .
H6A B6 H6B 109.5 . .
C61 B6 H6C 109.5 . .
H6A B6 H6C 109.5 . .
H6B B6 H6C 109.5 . .
O603 Li5 B5 111.6(4) . 2_666
O603 Li5 Li5 132.7(5) . 2_666
B5 Li5 Li5 51.3(3) 2_666 2_666
O603 Li5 Li6 120.9(4) . 2_666
B5 Li5 Li6 55.6(3) 2_666 2_666
Li5 Li5 Li6 87.4(4) 2_666 2_666
O803 Li6 O703 105.4(4) . .
O803 Li6 B6 114.7(5) . 2_666
O703 Li6 B6 125.3(4) . 2_666
O803 Li6 Li5 110.9(4) . 2_666
O703 Li6 Li5 140.3(5) . 2_666
B6 Li6 Li5 50.2(3) 2_666 2_666
C52 C51 C55 104.1(4) . .
C52 C51 B5 129.3(5) . .
C55 C51 B5 126.6(4) . .
C52 C51 Fe3 67.2(3) . .
C55 C51 Fe3 68.1(3) . .
B5 C51 Fe3 129.7(3) . .
C53 C52 C51 111.1(5) . .
C53 C52 Fe3 69.3(3) . .
C51 C52 Fe3 72.9(3) . .
C53 C52 H52 124.5 . .
C51 C52 H52 124.5 . .
Fe3 C52 H52 124.9 . .
C54 C53 C52 107.8(5) . .
C54 C53 Fe3 70.5(3) . .
C52 C53 Fe3 70.3(3) . .
C54 C53 H53 126.1 . .
C52 C53 H53 126.1 . .
Fe3 C53 H53 124.7 . .
C53 C54 C55 107.1(5) . .
C53 C54 Fe3 69.5(3) . .
C55 C54 Fe3 70.4(3) . .
C53 C54 H54 126.4 . .
C55 C54 H54 126.4 . .
Fe3 C54 H54 125.3 . .
C51 C55 C54 109.8(5) . .
C51 C55 Fe3 71.9(3) . .
C54 C55 Fe3 68.7(3) . .
C51 C55 H55 125.1 . .
C54 C55 H55 125.1 . .
Fe3 C55 H55 125.8 . .
C62 C61 C65 105.3(5) . .
C62 C61 B6 127.4(5) . .
C65 C61 B6 127.0(5) . .
C62 C61 Fe3 68.3(3) . .
C65 C61 Fe3 68.1(3) . .
B6 C61 Fe3 132.0(3) . .
C61 C62 C63 110.6(5) . .
C61 C62 Fe3 72.2(3) . .
C63 C62 Fe3 68.9(3) . .
C61 C62 H62 124.7 . .
C63 C62 H62 124.7 . .
Fe3 C62 H62 125.8 . .
C64 C63 C62 105.8(5) . .
C64 C63 Fe3 69.0(3) . .
C62 C63 Fe3 70.2(3) . .
C64 C63 H63 127.1 . .
C62 C63 H63 127.1 . .
Fe3 C63 H63 125.3 . .
C63 C64 C65 108.7(5) . .
C63 C64 Fe3 70.8(3) . .
C65 C64 Fe3 71.0(3) . .
C63 C64 H64 125.7 . .
C65 C64 H64 125.7 . .
Fe3 C64 H64 124.1 . .
C61 C65 C64 109.6(5) . .
C61 C65 Fe3 72.4(3) . .
C64 C65 Fe3 68.3(3) . .
C61 C65 H65 125.2 . .
C64 C65 H65 125.2 . .
Fe3 C65 H65 125.7 . .
C602 C601 H60A 109.5 . .
C602 C601 H60B 109.5 . .
H60A C601 H60B 109.5 . .
C602 C601 H60C 109.5 . .
H60A C601 H60C 109.5 . .
H60B C601 H60C 109.5 . .
O603 C602 C601 111.6(6) . .
O603 C602 H60D 109.3 . .
C601 C602 H60D 109.3 . .
O603 C602 H60E 109.3 . .
C601 C602 H60E 109.3 . .
H60D C602 H60E 108.0 . .
C602 O603 C604 115.3(5) . .
C602 O603 Li5 118.0(5) . .
C604 O603 Li5 126.1(5) . .
O603 C604 C605 112.6(6) . .
O603 C604 H60F 109.1 . .
C605 C604 H60F 109.1 . .
O603 C604 H60G 109.1 . .
C605 C604 H60G 109.1 . .
H60F C604 H60G 107.8 . .
C604 C605 H60H 109.5 . .
C604 C605 H60I 109.5 . .
H60H C605 H60I 109.5 . .
C604 C605 H60J 109.5 . .
H60H C605 H60J 109.5 . .
H60I C605 H60J 109.5 . .
C702 C701 H70A 109.5 . .
C702 C701 H70B 109.5 . .
H70A C701 H70B 109.5 . .
C702 C701 H70C 109.5 . .
H70A C701 H70C 109.5 . .
H70B C701 H70C 109.5 . .
O703 C702 C701 114.5(7) . .
O703 C702 H70D 108.6 . .
C701 C702 H70D 108.6 . .
O703 C702 H70E 108.6 . .
C701 C702 H70E 108.6 . .
H70D C702 H70E 107.6 . .
C702 O703 C704 113.6(6) . .
C702 O703 Li6 130.7(5) . .
C704 O703 Li6 114.1(5) . .
C705 C704 O703 113.6(11) . .
C705 C704 H70F 108.8 . .
O703 C704 H70F 108.8 . .
C705 C704 H70G 108.8 . .
O703 C704 H70G 108.8 . .
H70F C704 H70G 107.7 . .
C704 C705 H70H 109.5 . .
C704 C705 H70I 109.5 . .
H70H C705 H70I 109.5 . .
C704 C705 H70J 109.5 . .
H70H C705 H70J 109.5 . .
H70I C705 H70J 109.5 . .
C82' C801 C82" 77.7(11) . .
C82' C801 H80A 107.5 . .
C82" C801 H80A 166.2 . .
C82' C801 H80B 109.4 . .
C82" C801 H80B 79.9 . .
H80A C801 H80B 109.5 . .
C82' C801 H80C 111.4 . .
C82" C801 H80C 57.0 . .
H80A C801 H80C 109.5 . .
H80B C801 H80C 109.5 . .
C82' C801 H80D 163.9 . .
C82" C801 H80D 110.3 . .
H80A C801 H80D 61.6 . .
H80B C801 H80D 86.1 . .
H80C C801 H80D 65.3 . .
C82' C801 H80E 54.5 . .
C82" C801 H80E 109.8 . .
H80A C801 H80E 65.8 . .
H80B C801 H80E 156.1 . .
H80C C801 H80E 93.8 . .
H80D C801 H80E 109.5 . .
C82' C801 H80F 79.9 . .
C82" C801 H80F 108.3 . .
H80A C801 H80F 85.4 . .
H80B C801 H80F 46.9 . .
H80C C801 H80F 156.2 . .
H80D C801 H80F 109.5 . .
H80E C801 H80F 109.5 . .
C801 C82' O803 101.4(11) . .
C801 C82' H80E 39.6 . .
O803 C82' H80E 128.8 . .
C801 C82' H82A 111.5 . .
O803 C82' H82A 111.5 . .
H80E C82' H82A 74.2 . .
C801 C82' H82B 111.5 . .
O803 C82' H82B 111.5 . .
H80E C82' H82B 113.9 . .
H82A C82' H82B 109.3 . .
O803 C82" C801 89(3) . .
O803 C82" H80C 112.8 . .
C801 C82" H80C 31.0 . .
O803 C82" H82C 113.7 . .
C801 C82" H82C 113.7 . .
H80C C82" H82C 85.1 . .
O803 C82" H82D 113.7 . .
C801 C82" H82D 113.7 . .
H80C C82" H82D 117.4 . .
H82C C82" H82D 111.0 . .
C84" O803 C84' 86(3) . .
C84" O803 C82" 115(2) . .
C84' O803 C82" 51(3) . .
C84" O803 C82' 61.1(15) . .
C84' O803 C82' 109.3(13) . .
C82" O803 C82' 88(2) . .
C84" O803 Li6 126(2) . .
C84' O803 Li6 127.3(11) . .
C82" O803 Li6 118.7(10) . .
C82' O803 Li6 122.6(6) . .
C85' C84' O803 125(6) . .
C85' C84' H84A 106.2 . .
O803 C84' H84A 106.2 . .
C85' C84' H84B 106.2 . .
O803 C84' H84B 106.2 . .
H84A C84' H84B 106.4 . .
C84' C85' H85A 109.5 . .
C84' C85' H85B 109.5 . .
H85A C85' H85B 109.5 . .
C84' C85' H85C 109.5 . .
H85A C85' H85C 109.5 . .
H85B C85' H85C 109.5 . .
O803 C84" C85" 119(3) . .
O803 C84" H84C 107.6 . .
C85" C84" H84C 107.6 . .
O803 C84" H84D 107.6 . .
C85" C84" H84D 107.6 . .
H84C C84" H84D 107.0 . .
C84" C85" H85D 109.5 . .
C84" C85" H85E 109.5 . .
H85D C85" H85E 109.5 . .
C84" C85" H85F 109.5 . .
H85D C85" H85F 109.5 . .
H85E C85" H85F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C23 2.027(5) .
Fe1 C13 2.032(6) .
Fe1 C14 2.038(5) .
Fe1 C24 2.040(5) .
Fe1 C22 2.047(5) .
Fe1 C15 2.049(5) .
Fe1 C12 2.057(5) .
Fe1 C25 2.062(5) .
Fe1 C11 2.103(5) .
Fe1 C21 2.114(5) .
Fe1 Li3 2.653(9) .
Fe2 C42 2.018(6) .
Fe2 C43 2.030(6) .
Fe2 C44 2.038(6) .
Fe2 C32 2.040(5) .
Fe2 C33 2.041(6) .
Fe2 C35 2.042(6) .
Fe2 C34 2.045(6) .
Fe2 C45 2.048(5) .
Fe2 C41 2.100(5) .
Fe2 C31 2.111(5) .
B1 C11 1.586(8) .
B1 H1A 0.9800 .
B1 H1B 0.9800 .
B1 H1C 0.9800 .
B2 C21 1.584(8) .
B2 H2A 0.9800 .
B2 H2B 0.9800 .
B2 H2C 0.9800 .
B3 C31 1.556(8) .
B3 H3A 0.9800 .
B3 H3B 0.9800 .
B3 H3C 0.9800 .
B4 C41 1.579(8) .
B4 H4A 0.9800 .
B4 H4B 0.9800 .
B4 H4C 0.9800 .
Li1 O203 1.977(10) .
Li1 O103 1.983(9) .
Li1 Li4 3.348(12) .
Li2 O303 1.991(9) .
Li2 O403 2.000(10) .
Li2 Li4 3.225(11) .
Li3 O503 1.983(9) .
Li3 C21 2.475(9) .
Li3 C11 2.515(10) .
Li3 C25 2.525(10) .
Li3 C15 2.639(10) .
Li3 Li4 3.259(13) .
C11 C12 1.424(7) .
C11 C15 1.427(7) .
C12 C13 1.404(8) .
C12 H12 0.9500 .
C13 C14 1.408(7) .
C13 H13 0.9500 .
C14 C15 1.421(8) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C21 C25 1.417(6) .
C21 C22 1.460(7) .
C22 C23 1.426(7) .
C22 H22 0.9500 .
C23 C24 1.385(7) .
C23 H23 0.9500 .
C24 C25 1.429(7) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C31 C35 1.414(7) .
C31 C32 1.423(7) .
C32 C33 1.417(8) .
C32 H32 0.9500 .
C33 C34 1.419(9) .
C33 H33 0.9500 .
C34 C35 1.429(8) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C41 C42 1.428(7) .
C41 C45 1.434(8) .
C42 C43 1.400(9) .
C42 H42 0.9500 .
C43 C44 1.379(9) .
C43 H43 0.9500 .
C44 C45 1.441(8) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C101 C102 1.409(11) .
C101 H10A 0.9800 .
C101 H10B 0.9800 .
C101 H10C 0.9800 .
C102 O103 1.425(8) .
C102 H10D 0.9900 .
C102 H10E 0.9900 .
O103 C104 1.425(8) .
C104 C105 1.449(10) .
C104 H10F 0.9900 .
C104 H10G 0.9900 .
C105 H10H 0.9800 .
C105 H10I 0.9800 .
C105 H10J 0.9800 .
C201 C202 1.390(14) .
C201 H20A 0.9800 .
C201 H20B 0.9800 .
C201 H20C 0.9800 .
C202 O203 1.486(11) .
C202 H20D 0.9900 .
C202 H20E 0.9900 .
O203 C204 1.401(14) .
C204 C205 1.180(16) .
C204 H20F 0.9900 .
C204 H20G 0.9900 .
C205 H20H 0.9800 .
C205 H20I 0.9800 .
C205 H20J 0.9800 .
C301 C302 1.403(10) .
C301 H30A 0.9800 .
C301 H30B 0.9800 .
C301 H30C 0.9800 .
C302 O303 1.457(9) .
C302 H30D 0.9900 .
C302 H30E 0.9900 .
O303 C304 1.411(7) .
C304 C305 1.462(8) .
C304 H30F 0.9900 .
C304 H30G 0.9900 .
C305 H30H 0.9800 .
C305 H30I 0.9800 .
C305 H30J 0.9800 .
C401 C402 1.445(11) .
C401 H40A 0.9800 .
C401 H40B 0.9800 .
C401 H40C 0.9800 .
C402 O403 1.447(7) .
C402 H40D 0.9900 .
C402 H40E 0.9900 .
O403 C404 1.422(7) .
C404 C405 1.430(9) .
C404 H40F 0.9900 .
C404 H40G 0.9900 .
C405 H40H 0.9800 .
C405 H40I 0.9800 .
C405 H40J 0.9800 .
C501 C502 1.448(8) .
C501 H50A 0.9800 .
C501 H50B 0.9800 .
C501 H50C 0.9800 .
C502 O503 1.473(7) .
C502 H50D 0.9900 .
C502 H50E 0.9900 .
O503 C504 1.400(8) .
C504 C505 1.455(9) .
C504 H50F 0.9900 .
C504 H50G 0.9900 .
C505 H50H 0.9800 .
C505 H50I 0.9800 .
C505 H50J 0.9800 .
Fe3 C64 2.020(6) .
Fe3 C53 2.036(5) .
Fe3 C63 2.044(5) .
Fe3 C52 2.049(5) .
Fe3 C54 2.050(5) .
Fe3 C65 2.056(5) .
Fe3 C62 2.062(5) .
Fe3 C55 2.073(5) .
Fe3 C61 2.113(5) .
Fe3 C51 2.124(5) .
B5 C51 1.579(7) .
B5 H5A 0.9800 .
B5 H5B 0.9800 .
B5 H5C 0.9800 .
B6 C61 1.594(7) .
B6 H6A 0.9800 .
B6 H6B 0.9800 .
B6 H6C 0.9800 .
Li5 O603 1.933(9) .
Li5 B5 2.591(11) 2_666
Li5 Li5 3.115(18) 2_666
Li5 Li6 3.230(11) 2_666
Li6 O803 1.969(10) .
Li6 O703 1.980(10) .
Li6 B6 2.411(11) 2_666
Li6 Li5 3.230(11) 2_666
C51 C52 1.424(6) .
C51 C55 1.434(7) .
C52 C53 1.411(8) .
C52 H52 0.9500 .
C53 C54 1.397(8) .
C53 H53 0.9500 .
C54 C55 1.440(7) .
C54 H54 0.9500 .
C55 H55 0.9500 .
C61 C62 1.410(6) .
C61 C65 1.411(7) .
C62 C63 1.436(7) .
C62 H62 0.9500 .
C63 C64 1.397(8) .
C63 H63 0.9500 .
C64 C65 1.418(7) .
C64 H64 0.9500 .
C65 H65 0.9500 .
C601 C602 1.484(9) .
C601 H60A 0.9800 .
C601 H60B 0.9800 .
C601 H60C 0.9800 .
C602 O603 1.432(8) .
C602 H60D 0.9900 .
C602 H60E 0.9900 .
O603 C604 1.435(7) .
C604 C605 1.475(9) .
C604 H60F 0.9900 .
C604 H60G 0.9900 .
C605 H60H 0.9800 .
C605 H60I 0.9800 .
C605 H60J 0.9800 .
C701 C702 1.411(10) .
C701 H70A 0.9800 .
C701 H70B 0.9800 .
C701 H70C 0.9800 .
C702 O703 1.410(7) .
C702 H70D 0.9900 .
C702 H70E 0.9900 .
O703 C704 1.484(10) .
C704 C705 1.407(15) .
C704 H70F 0.9900 .
C704 H70G 0.9900 .
C705 H70H 0.9800 .
C705 H70I 0.9800 .
C705 H70J 0.9800 .
C801 C82' 1.503(18) .
C801 C82" 1.86(6) .
C801 H80A 0.9599 .
C801 H80B 0.9600 .
C801 H80C 0.9600 .
C801 H80D 0.9600 .
C801 H80E 0.9601 .
C801 H80F 0.9599 .
C82' O803 1.570(13) .
C82' H80E 1.2261 .
C82' H82A 0.9900 .
C82' H82B 0.9900 .
C82" O803 1.50(3) .
C82" H80C 1.5619 .
C82" H82C 0.9900 .
C82" H82D 0.9900 .
O803 C84" 1.28(3) .
O803 C84' 1.39(3) .
C84' C85' 1.09(5) .
C84' H84A 0.9900 .
C84' H84B 0.9900 .
C85' H85A 0.9800 .
C85' H85B 0.9800 .
C85' H85C 0.9800 .
C84" C85" 1.59(3) .
C84" H84C 0.9900 .
C84" H84D 0.9900 .
C85" H85D 0.9800 .
C85" H85E 0.9800 .
C85" H85F 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C23 Fe1 Li3 O503 -86.5(4) .
C13 Fe1 Li3 O503 99.4(5) .
C14 Fe1 Li3 O503 61.0(5) .
C24 Fe1 Li3 O503 -51.7(4) .
C22 Fe1 Li3 O503 -121.4(4) .
C15 Fe1 Li3 O503 71.7(4) .
C12 Fe1 Li3 O503 130.8(4) .
C25 Fe1 Li3 O503 -64.3(4) .
C11 Fe1 Li3 O503 116.2(5) .
C21 Fe1 Li3 O503 -109.3(5) .
C23 Fe1 Li3 C21 22.8(3) .
C13 Fe1 Li3 C21 -151.3(3) .
C14 Fe1 Li3 C21 170.3(2) .
C24 Fe1 Li3 C21 57.6(2) .
C22 Fe1 Li3 C21 -12.1(3) .
C15 Fe1 Li3 C21 -179.0(3) .
C12 Fe1 Li3 C21 -119.9(2) .
C25 Fe1 Li3 C21 45.0(2) .
C11 Fe1 Li3 C21 -134.5(3) .
C23 Fe1 Li3 C11 157.3(2) .
C13 Fe1 Li3 C11 -16.8(3) .
C14 Fe1 Li3 C11 -55.2(3) .
C24 Fe1 Li3 C11 -167.9(2) .
C22 Fe1 Li3 C11 122.4(2) .
C15 Fe1 Li3 C11 -44.4(2) .
C12 Fe1 Li3 C11 14.6(2) .
C25 Fe1 Li3 C11 179.5(3) .
C21 Fe1 Li3 C11 134.5(3) .
C23 Fe1 Li3 C25 -22.2(3) .
C13 Fe1 Li3 C25 163.7(3) .
C14 Fe1 Li3 C25 125.3(2) .
C24 Fe1 Li3 C25 12.6(2) .
C22 Fe1 Li3 C25 -57.1(2) .
C15 Fe1 Li3 C25 136.1(3) .
C12 Fe1 Li3 C25 -164.9(2) .
C11 Fe1 Li3 C25 -179.5(3) .
C21 Fe1 Li3 C25 -45.0(2) .
C23 Fe1 Li3 C15 -158.3(3) .
C13 Fe1 Li3 C15 27.7(3) .
C14 Fe1 Li3 C15 -10.8(3) .
C24 Fe1 Li3 C15 -123.5(2) .
C22 Fe1 Li3 C15 166.8(2) .
C12 Fe1 Li3 C15 59.0(2) .
C25 Fe1 Li3 C15 -136.1(3) .
C11 Fe1 Li3 C15 44.4(2) .
C21 Fe1 Li3 C15 179.0(3) .
C23 Fe1 Li3 Li4 91.7(4) .
C13 Fe1 Li3 Li4 -82.3(4) .
C14 Fe1 Li3 Li4 -120.7(3) .
C24 Fe1 Li3 Li4 126.5(3) .
C22 Fe1 Li3 Li4 56.9(3) .
C15 Fe1 Li3 Li4 -110.0(3) .
C12 Fe1 Li3 Li4 -50.9(3) .
C25 Fe1 Li3 Li4 113.9(3) .
C11 Fe1 Li3 Li4 -65.6(3) .
C21 Fe1 Li3 Li4 69.0(3) .
O303 Li2 Li4 Li3 74.6(6) .
O403 Li2 Li4 Li3 -95.5(5) .
O303 Li2 Li4 Li1 -71(3) .
O403 Li2 Li4 Li1 119(3) .
O503 Li3 Li4 Li2 105.1(6) .
C21 Li3 Li4 Li2 -28.2(3) .
C11 Li3 Li4 Li2 -115.8(3) .
C25 Li3 Li4 Li2 -24.2(5) .
C15 Li3 Li4 Li2 -120.3(4) .
Fe1 Li3 Li4 Li2 -72.9(4) .
O503 Li3 Li4 Li1 -79.6(6) .
C21 Li3 Li4 Li1 147.1(3) .
C11 Li3 Li4 Li1 59.5(3) .
C25 Li3 Li4 Li1 151.1(4) .
C15 Li3 Li4 Li1 55.0(4) .
Fe1 Li3 Li4 Li1 102.4(3) .
O203 Li1 Li4 Li2 12(3) .
O103 Li1 Li4 Li2 -173(2) .
O203 Li1 Li4 Li3 -134.2(5) .
O103 Li1 Li4 Li3 40.7(10) .
C23 Fe1 C11 C12 34.9(7) .
C13 Fe1 C11 C12 -36.7(3) .
C14 Fe1 C11 C12 -80.4(3) .
C24 Fe1 C11 C12 -163.7(6) .
C22 Fe1 C11 C12 72.7(4) .
C15 Fe1 C11 C12 -116.9(4) .
C25 Fe1 C11 C12 156.7(3) .
C21 Fe1 C11 C12 115.9(3) .
Li3 Fe1 C11 C12 157.3(4) .
C23 Fe1 C11 C15 151.8(6) .
C13 Fe1 C11 C15 80.1(3) .
C14 Fe1 C11 C15 36.5(3) .
C24 Fe1 C11 C15 -46.8(7) .
C22 Fe1 C11 C15 -170.5(3) .
C12 Fe1 C11 C15 116.9(4) .
C25 Fe1 C11 C15 -86.4(4) .
C21 Fe1 C11 C15 -127.3(3) .
Li3 Fe1 C11 C15 -85.9(4) .
C23 Fe1 C11 B1 -83.6(8) .
C13 Fe1 C11 B1 -155.3(6) .
C14 Fe1 C11 B1 161.1(6) .
C24 Fe1 C11 B1 77.8(8) .
C22 Fe1 C11 B1 -45.9(6) .
C15 Fe1 C11 B1 124.6(7) .
C12 Fe1 C11 B1 -118.5(6) .
C25 Fe1 C11 B1 38.2(6) .
C21 Fe1 C11 B1 -2.7(6) .
Li3 Fe1 C11 B1 38.7(5) .
C23 Fe1 C11 Li3 -122.3(6) .
C13 Fe1 C11 Li3 166.0(3) .
C14 Fe1 C11 Li3 122.3(3) .
C24 Fe1 C11 Li3 39.0(7) .
C22 Fe1 C11 Li3 -84.6(3) .
C15 Fe1 C11 Li3 85.9(4) .
C12 Fe1 C11 Li3 -157.3(4) .
C25 Fe1 C11 Li3 -0.6(3) .
C21 Fe1 C11 Li3 -41.4(3) .
O503 Li3 C11 C12 -128.5(6) .
C21 Li3 C11 C12 3.3(6) .
C25 Li3 C11 C12 -28.6(6) .
C15 Li3 C11 C12 -99.4(6) .
Fe1 Li3 C11 C12 -29.0(5) .
Li4 Li3 C11 C12 88.3(6) .
O503 Li3 C11 C15 -29.1(6) .
C21 Li3 C11 C15 102.7(4) .
C25 Li3 C11 C15 70.7(3) .
Fe1 Li3 C11 C15 70.4(3) .
Li4 Li3 C11 C15 -172.3(4) .
O503 Li3 C11 B1 110.0(6) .
C21 Li3 C11 B1 -118.2(4) .
C25 Li3 C11 B1 -150.2(4) .
C15 Li3 C11 B1 139.1(4) .
Fe1 Li3 C11 B1 -150.5(4) .
Li4 Li3 C11 B1 -33.2(3) .
O503 Li3 C11 Fe1 -99.5(6) .
C21 Li3 C11 Fe1 32.3(2) .
C25 Li3 C11 Fe1 0.4(2) .
C15 Li3 C11 Fe1 -70.4(3) .
Li4 Li3 C11 Fe1 117.3(2) .
C15 C11 C12 C13 0.1(5) .
B1 C11 C12 C13 -174.9(4) .
Fe1 C11 C12 C13 58.6(3) .
Li3 C11 C12 C13 87.9(6) .
C15 C11 C12 Fe1 -58.6(3) .
B1 C11 C12 Fe1 126.5(5) .
Li3 C11 C12 Fe1 29.3(5) .
C23 Fe1 C12 C13 73.5(4) .
C14 Fe1 C12 C13 -37.5(3) .
C24 Fe1 C12 C13 45.4(6) .
C22 Fe1 C12 C13 114.9(3) .
C15 Fe1 C12 C13 -81.8(3) .
C25 Fe1 C12 C13 -179.5(5) .
C11 Fe1 C12 C13 -120.6(4) .
C21 Fe1 C12 C13 156.5(3) .
Li3 Fe1 C12 C13 -141.0(3) .
C23 Fe1 C12 C11 -165.8(3) .
C13 Fe1 C12 C11 120.6(4) .
C14 Fe1 C12 C11 83.1(3) .
C24 Fe1 C12 C11 166.1(4) .
C22 Fe1 C12 C11 -124.4(3) .
C15 Fe1 C12 C11 38.9(3) .
C25 Fe1 C12 C11 -58.8(6) .
C21 Fe1 C12 C11 -82.8(3) .
Li3 Fe1 C12 C11 -20.4(3) .
C11 C12 C13 C14 -0.4(6) .
Fe1 C12 C13 C14 59.8(4) .
C11 C12 C13 Fe1 -60.3(3) .
C23 Fe1 C13 C12 -122.5(3) .
C14 Fe1 C13 C12 119.6(5) .
C24 Fe1 C13 C12 -161.3(3) .
C22 Fe1 C13 C12 -80.9(4) .
C15 Fe1 C13 C12 80.2(3) .
C25 Fe1 C13 C12 179.4(6) .
C11 Fe1 C13 C12 36.6(3) .
C21 Fe1 C13 C12 -51.7(6) .
Li3 Fe1 C13 C12 52.6(4) .
C23 Fe1 C13 C14 118.0(3) .
C24 Fe1 C13 C14 79.1(4) .
C22 Fe1 C13 C14 159.6(3) .
C15 Fe1 C13 C14 -39.3(3) .
C12 Fe1 C13 C14 -119.6(5) .
C25 Fe1 C13 C14 59.8(8) .
C11 Fe1 C13 C14 -82.9(3) .
C21 Fe1 C13 C14 -171.2(4) .
Li3 Fe1 C13 C14 -66.9(4) .
C12 C13 C14 C15 0.6(6) .
Fe1 C13 C14 C15 61.0(3) .
C12 C13 C14 Fe1 -60.4(4) .
C23 Fe1 C14 C13 -77.6(4) .
C24 Fe1 C14 C13 -119.5(3) .
C22 Fe1 C14 C13 -43.1(6) .
C15 Fe1 C14 C13 116.4(5) .
C12 Fe1 C14 C13 37.2(3) .
C25 Fe1 C14 C13 -159.9(3) .
C11 Fe1 C14 C13 80.4(3) .
C21 Fe1 C14 C13 165.6(7) .
Li3 Fe1 C14 C13 131.7(4) .
C23 Fe1 C14 C15 166.0(3) .
C13 Fe1 C14 C15 -116.4(5) .
C24 Fe1 C14 C15 124.1(3) .
C22 Fe1 C14 C15 -159.5(5) .
C12 Fe1 C14 C15 -79.2(3) .
C25 Fe1 C14 C15 83.7(4) .
C11 Fe1 C14 C15 -36.1(3) .
C21 Fe1 C14 C15 49.1(9) .
Li3 Fe1 C14 C15 15.3(4) .
C13 C14 C15 C11 -0.6(6) .
Fe1 C14 C15 C11 60.1(3) .
C13 C14 C15 Fe1 -60.7(3) .
C13 C14 C15 Li3 -81.4(6) .
Fe1 C14 C15 Li3 -20.7(5) .
C12 C11 C15 C14 0.4(5) .
B1 C11 C15 C14 175.0(5) .
Fe1 C11 C15 C14 -58.5(3) .
Li3 C11 C15 C14 -130.7(4) .
C12 C11 C15 Fe1 58.8(3) .
B1 C11 C15 Fe1 -126.6(5) .
Li3 C11 C15 Fe1 -72.3(2) .
C12 C11 C15 Li3 131.1(4) .
B1 C11 C15 Li3 -54.3(5) .
Fe1 C11 C15 Li3 72.3(2) .
C23 Fe1 C15 C14 -32.5(7) .
C13 Fe1 C15 C14 39.1(3) .
C24 Fe1 C15 C14 -75.3(4) .
C22 Fe1 C15 C14 148.6(7) .
C12 Fe1 C15 C14 82.9(4) .
C25 Fe1 C15 C14 -121.1(3) .
C11 Fe1 C15 C14 121.6(5) .
C21 Fe1 C15 C14 -165.2(3) .
Li3 Fe1 C15 C14 -164.0(4) .
C23 Fe1 C15 C11 -154.1(5) .
C13 Fe1 C15 C11 -82.5(3) .
C14 Fe1 C15 C11 -121.6(5) .
C24 Fe1 C15 C11 163.1(3) .
C22 Fe1 C15 C11 27.0(9) .
C12 Fe1 C15 C11 -38.7(3) .
C25 Fe1 C15 C11 117.3(3) .
C21 Fe1 C15 C11 73.2(4) .
Li3 Fe1 C15 C11 74.3(4) .
C23 Fe1 C15 Li3 131.5(6) .
C13 Fe1 C15 Li3 -156.9(3) .
C14 Fe1 C15 Li3 164.0(4) .
C24 Fe1 C15 Li3 88.7(3) .
C22 Fe1 C15 Li3 -47.3(8) .
C12 Fe1 C15 Li3 -113.0(3) .
C25 Fe1 C15 Li3 42.9(3) .
C11 Fe1 C15 Li3 -74.3(4) .
C21 Fe1 C15 Li3 -1.2(3) .
O503 Li3 C15 C14 -103.3(6) .
C21 Li3 C15 C14 21.8(7) .
C11 Li3 C15 C14 99.4(7) .
C25 Li3 C15 C14 -9.6(6) .
Fe1 Li3 C15 C14 21.0(5) .
Li4 Li3 C15 C14 107.7(6) .
O503 Li3 C15 C11 157.4(5) .
C21 Li3 C15 C11 -77.6(4) .
C25 Li3 C15 C11 -108.9(3) .
Fe1 Li3 C15 C11 -78.4(3) .
Li4 Li3 C15 C11 8.4(4) .
O503 Li3 C15 Fe1 -124.3(4) .
C21 Li3 C15 Fe1 0.8(2) .
C11 Li3 C15 Fe1 78.4(3) .
C25 Li3 C15 Fe1 -30.59(18) .
Li4 Li3 C15 Fe1 86.7(3) .
C23 Fe1 C21 C25 -78.9(3) .
C13 Fe1 C21 C25 -157.6(5) .
C14 Fe1 C21 C25 44.2(9) .
C24 Fe1 C21 C25 -36.1(3) .
C22 Fe1 C21 C25 -116.5(4) .
C15 Fe1 C21 C25 83.0(4) .
C12 Fe1 C21 C25 166.2(3) .
C11 Fe1 C21 C25 123.8(3) .
Li3 Fe1 C21 C25 81.8(3) .
C23 Fe1 C21 C22 37.6(3) .
C13 Fe1 C21 C22 -41.1(6) .
C14 Fe1 C21 C22 160.7(7) .
C24 Fe1 C21 C22 80.4(3) .
C15 Fe1 C21 C22 -160.5(3) .
C12 Fe1 C21 C22 -77.3(4) .
C25 Fe1 C21 C22 116.5(4) .
C11 Fe1 C21 C22 -119.7(3) .
Li3 Fe1 C21 C22 -161.7(4) .
C23 Fe1 C21 B2 153.6(5) .
C13 Fe1 C21 B2 74.9(7) .
C14 Fe1 C21 B2 -83.3(9) .
C24 Fe1 C21 B2 -163.6(5) .
C22 Fe1 C21 B2 116.0(5) .
C15 Fe1 C21 B2 -44.5(5) .
C12 Fe1 C21 B2 38.7(5) .
C25 Fe1 C21 B2 -127.5(6) .
C11 Fe1 C21 B2 -3.7(5) .
Li3 Fe1 C21 B2 -45.7(5) .
C23 Fe1 C21 Li3 -160.7(3) .
C13 Fe1 C21 Li3 120.6(5) .
C14 Fe1 C21 Li3 -37.6(8) .
C24 Fe1 C21 Li3 -117.9(3) .
C22 Fe1 C21 Li3 161.7(4) .
C15 Fe1 C21 Li3 1.2(3) .
C12 Fe1 C21 Li3 84.4(3) .
C25 Fe1 C21 Li3 -81.8(3) .
C11 Fe1 C21 Li3 42.0(3) .
O503 Li3 C21 C25 32.0(5) .
C11 Li3 C21 C25 -103.7(4) .
C15 Li3 C21 C25 -72.4(4) .
Fe1 Li3 C21 C25 -71.7(3) .
Li4 Li3 C21 C25 173.5(4) .
O503 Li3 C21 C22 127.2(6) .
C11 Li3 C21 C22 -8.5(6) .
C25 Li3 C21 C22 95.2(6) .
C15 Li3 C21 C22 22.8(6) .
Fe1 Li3 C21 C22 23.5(5) .
Li4 Li3 C21 C22 -91.3(6) .
O503 Li3 C21 B2 -111.8(6) .
C11 Li3 C21 B2 112.5(4) .
C25 Li3 C21 B2 -143.8(4) .
C15 Li3 C21 B2 143.8(4) .
Fe1 Li3 C21 B2 144.5(4) .
Li4 Li3 C21 B2 29.7(3) .
O503 Li3 C21 Fe1 103.7(5) .
C11 Li3 C21 Fe1 -32.0(2) .
C25 Li3 C21 Fe1 71.7(3) .
C15 Li3 C21 Fe1 -0.7(2) .
Li4 Li3 C21 Fe1 -114.9(3) .
C25 C21 C22 C23 -0.3(5) .
B2 C21 C22 C23 178.1(4) .
Fe1 C21 C22 C23 -59.0(3) .
Li3 C21 C22 C23 -83.1(6) .
C25 C21 C22 Fe1 58.8(3) .
B2 C21 C22 Fe1 -122.8(4) .
Li3 C21 C22 Fe1 -24.1(5) .
C13 Fe1 C22 C23 -79.3(4) .
C14 Fe1 C22 C23 -49.3(6) .
C24 Fe1 C22 C23 36.9(3) .
C15 Fe1 C22 C23 179.3(7) .
C12 Fe1 C22 C23 -120.6(3) .
C25 Fe1 C22 C23 81.2(3) .
C11 Fe1 C22 C23 -160.1(3) .
C21 Fe1 C22 C23 119.6(4) .
Li3 Fe1 C22 C23 135.9(4) .
C23 Fe1 C22 C21 -119.6(4) .
C13 Fe1 C22 C21 161.2(3) .
C14 Fe1 C22 C21 -168.8(4) .
C24 Fe1 C22 C21 -82.7(3) .
C15 Fe1 C22 C21 59.8(8) .
C12 Fe1 C22 C21 119.9(3) .
C25 Fe1 C22 C21 -38.4(3) .
C11 Fe1 C22 C21 80.3(3) .
Li3 Fe1 C22 C21 16.3(4) .
C21 C22 C23 C24 0.8(5) .
Fe1 C22 C23 C24 -60.1(3) .
C21 C22 C23 Fe1 61.0(3) .
C13 Fe1 C23 C24 -124.2(3) .
C14 Fe1 C23 C24 -83.4(4) .
C22 Fe1 C23 C24 119.6(5) .
C15 Fe1 C23 C24 -59.9(7) .
C12 Fe1 C23 C24 -163.8(3) .
C25 Fe1 C23 C24 39.1(3) .
C11 Fe1 C23 C24 170.6(5) .
C21 Fe1 C23 C24 81.9(3) .
Li3 Fe1 C23 C24 60.6(4) .
C13 Fe1 C23 C22 116.2(3) .
C14 Fe1 C23 C22 157.0(3) .
C24 Fe1 C23 C22 -119.6(5) .
C15 Fe1 C23 C22 -179.5(5) .
C12 Fe1 C23 C22 76.6(4) .
C25 Fe1 C23 C22 -80.5(3) .
C11 Fe1 C23 C22 51.1(7) .
C21 Fe1 C23 C22 -37.7(3) .
Li3 Fe1 C23 C22 -59.0(4) .
C22 C23 C24 C25 -1.1(5) .
Fe1 C23 C24 C25 -61.0(3) .
C22 C23 C24 Fe1 59.9(3) .
C13 Fe1 C24 C23 71.8(4) .
C14 Fe1 C24 C23 113.8(3) .
C22 Fe1 C24 C23 -37.9(3) .
C15 Fe1 C24 C23 155.2(3) .
C12 Fe1 C24 C23 38.8(6) .
C25 Fe1 C24 C23 -117.3(4) .
C11 Fe1 C24 C23 -169.5(5) .
C21 Fe1 C24 C23 -82.2(3) .
Li3 Fe1 C24 C23 -134.6(3) .
C23 Fe1 C24 C25 117.3(4) .
C13 Fe1 C24 C25 -170.9(3) .
C14 Fe1 C24 C25 -128.9(3) .
C22 Fe1 C24 C25 79.4(3) .
C15 Fe1 C24 C25 -87.5(3) .
C12 Fe1 C24 C25 156.1(5) .
C11 Fe1 C24 C25 -52.2(7) .
C21 Fe1 C24 C25 35.1(2) .
Li3 Fe1 C24 C25 -17.4(3) .
C22 C21 C25 C24 -0.4(5) .
B2 C21 C25 C24 -178.6(4) .
Fe1 C21 C25 C24 57.6(3) .
Li3 C21 C25 C24 131.7(4) .
C22 C21 C25 Fe1 -58.0(3) .
B2 C21 C25 Fe1 123.8(5) .
Li3 C21 C25 Fe1 74.1(2) .
C22 C21 C25 Li3 -132.0(4) .
B2 C21 C25 Li3 49.7(5) .
Fe1 C21 C25 Li3 -74.1(2) .
C23 C24 C25 C21 0.9(5) .
Fe1 C24 C25 C21 -59.5(3) .
C23 C24 C25 Fe1 60.5(3) .
C23 C24 C25 Li3 86.0(6) .
Fe1 C24 C25 Li3 25.5(5) .
C23 Fe1 C25 C21 84.5(3) .
C13 Fe1 C25 C21 148.0(6) .
C14 Fe1 C25 C21 -166.3(3) .
C24 Fe1 C25 C21 122.6(4) .
C22 Fe1 C25 C21 39.7(3) .
C15 Fe1 C25 C21 -120.9(3) .
C12 Fe1 C25 C21 -33.1(7) .
C11 Fe1 C25 C21 -75.9(3) .
Li3 Fe1 C25 C21 -76.4(3) .
C23 Fe1 C25 C24 -38.2(3) .
C13 Fe1 C25 C24 25.3(8) .
C14 Fe1 C25 C24 71.0(4) .
C22 Fe1 C25 C24 -82.9(3) .
C15 Fe1 C25 C24 116.4(3) .
C12 Fe1 C25 C24 -155.8(5) .
C11 Fe1 C25 C24 161.5(3) .
C21 Fe1 C25 C24 -122.6(4) .
Li3 Fe1 C25 C24 160.9(3) .
C23 Fe1 C25 Li3 160.9(3) .
C13 Fe1 C25 Li3 -135.6(7) .
C14 Fe1 C25 Li3 -89.9(3) .
C24 Fe1 C25 Li3 -160.9(3) .
C22 Fe1 C25 Li3 116.2(3) .
C15 Fe1 C25 Li3 -44.5(3) .
C12 Fe1 C25 Li3 43.3(6) .
C11 Fe1 C25 Li3 0.5(3) .
C21 Fe1 C25 Li3 76.4(3) .
O503 Li3 C25 C21 -153.7(4) .
C11 Li3 C25 C21 76.8(4) .
C15 Li3 C25 C21 107.1(4) .
Fe1 Li3 C25 C21 77.2(3) .
Li4 Li3 C25 C21 -7.3(4) .
O503 Li3 C25 C24 103.8(6) .
C21 Li3 C25 C24 -102.5(6) .
C11 Li3 C25 C24 -25.7(6) .
C15 Li3 C25 C24 4.5(6) .
Fe1 Li3 C25 C24 -25.3(5) .
Li4 Li3 C25 C24 -109.8(6) .
O503 Li3 C25 Fe1 129.1(4) .
C21 Li3 C25 Fe1 -77.2(3) .
C11 Li3 C25 Fe1 -0.4(2) .
C15 Li3 C25 Fe1 29.87(19) .
Li4 Li3 C25 Fe1 -84.5(4) .
C42 Fe2 C31 C35 153.4(4) .
C43 Fe2 C31 C35 -171.3(5) .
C44 Fe2 C31 C35 37.8(14) .
C32 Fe2 C31 C35 -116.1(5) .
C33 Fe2 C31 C35 -80.1(4) .
C34 Fe2 C31 C35 -36.5(4) .
C45 Fe2 C31 C35 71.1(5) .
C41 Fe2 C31 C35 110.6(4) .
C42 Fe2 C31 C32 -90.6(4) .
C43 Fe2 C31 C32 -55.2(6) .
C44 Fe2 C31 C32 153.9(12) .
C33 Fe2 C31 C32 36.0(4) .
C35 Fe2 C31 C32 116.1(5) .
C34 Fe2 C31 C32 79.6(4) .
C45 Fe2 C31 C32 -172.9(4) .
C41 Fe2 C31 C32 -133.3(4) .
C42 Fe2 C31 B3 33.2(6) .
C43 Fe2 C31 B3 68.5(7) .
C44 Fe2 C31 B3 -82.3(14) .
C32 Fe2 C31 B3 123.8(7) .
C33 Fe2 C31 B3 159.8(6) .
C35 Fe2 C31 B3 -120.1(6) .
C34 Fe2 C31 B3 -156.6(6) .
C45 Fe2 C31 B3 -49.1(6) .
C41 Fe2 C31 B3 -9.6(5) .
C35 C31 C32 C33 -0.3(6) .
B3 C31 C32 C33 177.0(5) .
Fe2 C31 C32 C33 -58.7(4) .
C35 C31 C32 Fe2 58.4(3) .
B3 C31 C32 Fe2 -124.3(5) .
C42 Fe2 C32 C33 -128.9(4) .
C43 Fe2 C32 C33 -84.8(5) .
C44 Fe2 C32 C33 -47.2(7) .
C35 Fe2 C32 C33 83.6(4) .
C34 Fe2 C32 C33 38.8(4) .
C45 Fe2 C32 C33 150.7(13) .
C41 Fe2 C32 C33 -171.2(4) .
C31 Fe2 C32 C33 122.5(5) .
C42 Fe2 C32 C31 108.5(4) .
C43 Fe2 C32 C31 152.7(4) .
C44 Fe2 C32 C31 -169.8(6) .
C33 Fe2 C32 C31 -122.5(5) .
C35 Fe2 C32 C31 -39.0(3) .
C34 Fe2 C32 C31 -83.7(4) .
C45 Fe2 C32 C31 28.2(15) .
C41 Fe2 C32 C31 66.3(4) .
C31 C32 C33 C34 -0.2(6) .
Fe2 C32 C33 C34 -60.5(4) .
C31 C32 C33 Fe2 60.4(4) .
C42 Fe2 C33 C32 74.1(5) .
C43 Fe2 C33 C32 113.6(4) .
C44 Fe2 C33 C32 155.9(4) .
C35 Fe2 C33 C32 -78.3(4) .
C34 Fe2 C33 C32 -117.1(5) .
C45 Fe2 C33 C32 -168.8(4) .
C41 Fe2 C33 C32 39.4(14) .
C31 Fe2 C33 C32 -35.5(3) .
C42 Fe2 C33 C34 -168.7(4) .
C43 Fe2 C33 C34 -129.2(4) .
C44 Fe2 C33 C34 -86.9(4) .
C32 Fe2 C33 C34 117.1(5) .
C35 Fe2 C33 C34 38.8(3) .
C45 Fe2 C33 C34 -51.7(6) .
C41 Fe2 C33 C34 156.5(11) .
C31 Fe2 C33 C34 81.7(4) .
C32 C33 C34 C35 0.5(6) .
Fe2 C33 C34 C35 -59.9(4) .
C32 C33 C34 Fe2 60.4(4) .
C42 Fe2 C34 C33 48.1(15) .
C43 Fe2 C34 C33 71.4(5) .
C44 Fe2 C34 C33 109.6(4) .
C32 Fe2 C34 C33 -38.9(3) .
C35 Fe2 C34 C33 -117.6(5) .
C45 Fe2 C34 C33 153.3(4) .
C41 Fe2 C34 C33 -171.9(4) .
C31 Fe2 C34 C33 -82.1(4) .
C42 Fe2 C34 C35 165.7(12) .
C43 Fe2 C34 C35 -171.0(4) .
C44 Fe2 C34 C35 -132.8(4) .
C32 Fe2 C34 C35 78.7(4) .
C33 Fe2 C34 C35 117.6(5) .
C45 Fe2 C34 C35 -89.1(4) .
C41 Fe2 C34 C35 -54.3(6) .
C31 Fe2 C34 C35 35.5(3) .
C32 C31 C35 C34 0.6(6) .
B3 C31 C35 C34 -176.8(5) .
Fe2 C31 C35 C34 58.9(4) .
C32 C31 C35 Fe2 -58.3(3) .
B3 C31 C35 Fe2 124.4(5) .
C33 C34 C35 C31 -0.7(7) .
Fe2 C34 C35 C31 -60.7(4) .
C33 C34 C35 Fe2 60.0(4) .
C42 Fe2 C35 C31 -52.3(6) .
C43 Fe2 C35 C31 158.8(11) .
C44 Fe2 C35 C31 -170.6(3) .
C32 Fe2 C35 C31 39.2(3) .
C33 Fe2 C35 C31 83.6(4) .
C34 Fe2 C35 C31 122.1(5) .
C45 Fe2 C35 C31 -129.3(4) .
C41 Fe2 C35 C31 -86.0(4) .
C42 Fe2 C35 C34 -174.4(5) .
C43 Fe2 C35 C34 36.7(14) .
C44 Fe2 C35 C34 67.3(5) .
C32 Fe2 C35 C34 -82.8(4) .
C33 Fe2 C35 C34 -38.5(4) .
C45 Fe2 C35 C34 108.6(4) .
C41 Fe2 C35 C34 151.9(4) .
C31 Fe2 C35 C34 -122.1(5) .
C43 Fe2 C41 C42 -36.6(4) .
C44 Fe2 C41 C42 -79.2(4) .
C32 Fe2 C41 C42 74.4(4) .
C33 Fe2 C41 C42 41.4(13) .
C35 Fe2 C41 C42 154.7(4) .
C34 Fe2 C41 C42 -168.7(4) .
C45 Fe2 C41 C42 -116.7(5) .
C31 Fe2 C41 C42 112.7(4) .
C42 Fe2 C41 C45 116.7(5) .
C43 Fe2 C41 C45 80.1(4) .
C44 Fe2 C41 C45 37.5(4) .
C32 Fe2 C41 C45 -168.8(4) .
C33 Fe2 C41 C45 158.1(11) .
C35 Fe2 C41 C45 -88.5(4) .
C34 Fe2 C41 C45 -52.0(5) .
C31 Fe2 C41 C45 -130.6(3) .
C42 Fe2 C41 B4 -122.3(7) .
C43 Fe2 C41 B4 -158.9(6) .
C44 Fe2 C41 B4 158.5(6) .
C32 Fe2 C41 B4 -47.9(6) .
C33 Fe2 C41 B4 -80.9(13) .
C35 Fe2 C41 B4 32.4(6) .
C34 Fe2 C41 B4 69.0(7) .
C45 Fe2 C41 B4 121.0(6) .
C31 Fe2 C41 B4 -9.6(5) .
C45 C41 C42 C43 1.7(6) .
B4 C41 C42 C43 -177.4(5) .
Fe2 C41 C42 C43 60.0(4) .
C45 C41 C42 Fe2 -58.3(3) .
B4 C41 C42 Fe2 122.7(5) .
C44 Fe2 C42 C43 -37.0(3) .
C32 Fe2 C42 C43 110.6(4) .
C33 Fe2 C42 C43 68.3(5) .
C35 Fe2 C42 C43 -170.7(5) .
C34 Fe2 C42 C43 28.2(15) .
C45 Fe2 C42 C43 -82.0(4) .
C41 Fe2 C42 C43 -121.0(5) .
C31 Fe2 C42 C43 154.3(4) .
C43 Fe2 C42 C41 121.0(5) .
C44 Fe2 C42 C41 83.9(4) .
C32 Fe2 C42 C41 -128.5(3) .
C33 Fe2 C42 C41 -170.8(3) .
C35 Fe2 C42 C41 -49.7(6) .
C34 Fe2 C42 C41 149.2(13) .
C45 Fe2 C42 C41 39.0(3) .
C31 Fe2 C42 C41 -84.7(4) .
C41 C42 C43 C44 -1.6(7) .
Fe2 C42 C43 C44 59.9(4) .
C41 C42 C43 Fe2 -61.5(4) .
C42 Fe2 C43 C44 -119.3(5) .
C32 Fe2 C43 C44 151.5(4) .
C33 Fe2 C43 C44 108.3(4) .
C35 Fe2 C43 C44 37.2(14) .
C34 Fe2 C43 C44 67.6(5) .
C45 Fe2 C43 C44 -38.9(4) .
C41 Fe2 C43 C44 -82.6(4) .
C31 Fe2 C43 C44 -171.2(4) .
C44 Fe2 C43 C42 119.3(5) .
C32 Fe2 C43 C42 -89.2(4) .
C33 Fe2 C43 C42 -132.4(4) .
C35 Fe2 C43 C42 156.5(12) .
C34 Fe2 C43 C42 -173.1(4) .
C45 Fe2 C43 C42 80.3(4) .
C41 Fe2 C43 C42 36.7(3) .
C31 Fe2 C43 C42 -51.9(6) .
C42 C43 C44 C45 0.8(7) .
Fe2 C43 C44 C45 60.0(4) .
C42 C43 C44 Fe2 -59.2(4) .
C42 Fe2 C44 C43 37.8(4) .
C32 Fe2 C44 C43 -56.3(8) .
C33 Fe2 C44 C43 -88.4(5) .
C35 Fe2 C44 C43 -170.7(4) .
C34 Fe2 C44 C43 -131.4(4) .
C45 Fe2 C44 C43 118.2(6) .
C41 Fe2 C44 C43 81.5(4) .
C31 Fe2 C44 C43 158.2(11) .
C42 Fe2 C44 C45 -80.4(4) .
C43 Fe2 C44 C45 -118.2(6) .
C32 Fe2 C44 C45 -174.5(5) .
C33 Fe2 C44 C45 153.4(4) .
C35 Fe2 C44 C45 71.1(5) .
C34 Fe2 C44 C45 110.4(5) .
C41 Fe2 C44 C45 -36.7(4) .
C31 Fe2 C44 C45 40.0(15) .
C42 C41 C45 C44 -1.2(6) .
B4 C41 C45 C44 177.9(5) .
Fe2 C41 C45 C44 -58.7(4) .
C42 C41 C45 Fe2 57.5(3) .
B4 C41 C45 Fe2 -123.4(5) .
C43 C44 C45 C41 0.3(7) .
Fe2 C44 C45 C41 60.4(4) .
C43 C44 C45 Fe2 -60.1(4) .
C42 Fe2 C45 C41 -39.0(3) .
C43 Fe2 C45 C41 -83.0(4) .
C44 Fe2 C45 C41 -120.4(6) .
C32 Fe2 C45 C41 46.1(14) .
C33 Fe2 C45 C41 -172.3(5) .
C35 Fe2 C45 C41 109.0(3) .
C34 Fe2 C45 C41 152.9(3) .
C31 Fe2 C45 C41 69.2(4) .
C42 Fe2 C45 C44 81.4(5) .
C43 Fe2 C45 C44 37.4(4) .
C32 Fe2 C45 C44 166.5(12) .
C33 Fe2 C45 C44 -51.9(7) .
C35 Fe2 C45 C44 -130.6(5) .
C34 Fe2 C45 C44 -86.7(5) .
C41 Fe2 C45 C44 120.4(6) .
C31 Fe2 C45 C44 -170.4(4) .
C101 C102 O103 C104 -86.8(10) .
C101 C102 O103 Li1 92.3(10) .
O203 Li1 O103 C104 -72.1(7) .
Li4 Li1 O103 C104 112.9(10) .
O203 Li1 O103 C102 108.8(6) .
Li4 Li1 O103 C102 -66.2(11) .
C102 O103 C104 C105 -173.5(7) .
Li1 O103 C104 C105 7.3(10) .
C201 C202 O203 C204 76.1(16) .
C201 C202 O203 Li1 -120.5(10) .
O103 Li1 O203 C204 -51.0(15) .
Li4 Li1 O203 C204 126.2(14) .
O103 Li1 O203 C202 148.3(7) .
Li4 Li1 O203 C202 -34.4(8) .
C202 O203 C204 C205 163(3) .
Li1 O203 C204 C205 1(4) .
C301 C302 O303 C304 104.3(8) .
C301 C302 O303 Li2 -87.6(8) .
O403 Li2 O303 C304 -124.7(6) .
Li4 Li2 O303 C304 63.7(8) .
O403 Li2 O303 C302 68.4(7) .
Li4 Li2 O303 C302 -103.3(7) .
C302 O303 C304 C305 101.3(7) .
Li2 O303 C304 C305 -66.4(9) .
C401 C402 O403 C404 84.9(8) .
C401 C402 O403 Li2 -83.9(8) .
O303 Li2 O403 C404 76.8(7) .
Li4 Li2 O403 C404 -111.2(6) .
O303 Li2 O403 C402 -116.1(5) .
Li4 Li2 O403 C402 55.8(7) .
C402 O403 C404 C405 172.0(6) .
Li2 O403 C404 C405 -20.3(9) .
C501 C502 O503 C504 -73.3(7) .
C501 C502 O503 Li3 119.7(6) .
C21 Li3 O503 C504 128.0(6) .
C11 Li3 O503 C504 -115.3(7) .
C25 Li3 O503 C504 144.8(5) .
C15 Li3 O503 C504 -130.4(5) .
Fe1 Li3 O503 C504 -173.9(5) .
Li4 Li3 O503 C504 8.4(8) .
C21 Li3 O503 C502 -66.2(7) .
C11 Li3 O503 C502 50.5(8) .
C25 Li3 O503 C502 -49.4(5) .
C15 Li3 O503 C502 35.3(6) .
Fe1 Li3 O503 C502 -8.1(7) .
Li4 Li3 O503 C502 174.2(5) .
C502 O503 C504 C505 162.0(6) .
Li3 O503 C504 C505 -30.3(9) .
C64 Fe3 C51 C52 148.3(10) .
C53 Fe3 C51 C52 36.6(3) .
C63 Fe3 C51 C52 -48.1(5) .
C54 Fe3 C51 C52 79.7(3) .
C65 Fe3 C51 C52 -170.7(3) .
C62 Fe3 C51 C52 -88.0(3) .
C55 Fe3 C51 C52 116.9(4) .
C61 Fe3 C51 C52 -130.7(3) .
C64 Fe3 C51 C55 31.3(12) .
C53 Fe3 C51 C55 -80.3(3) .
C63 Fe3 C51 C55 -165.1(4) .
C52 Fe3 C51 C55 -116.9(4) .
C54 Fe3 C51 C55 -37.2(3) .
C65 Fe3 C51 C55 72.3(4) .
C62 Fe3 C51 C55 155.0(3) .
C61 Fe3 C51 C55 112.3(3) .
C64 Fe3 C51 B5 -88.8(12) .
C53 Fe3 C51 B5 159.6(5) .
C63 Fe3 C51 B5 74.8(6) .
C52 Fe3 C51 B5 122.9(6) .
C54 Fe3 C51 B5 -157.3(5) .
C65 Fe3 C51 B5 -47.8(6) .
C62 Fe3 C51 B5 34.9(5) .
C55 Fe3 C51 B5 -120.1(6) .
C61 Fe3 C51 B5 -7.8(5) .
C55 C51 C52 C53 -0.5(5) .
B5 C51 C52 C53 177.4(4) .
Fe3 C51 C52 C53 -59.0(3) .
C55 C51 C52 Fe3 58.5(3) .
B5 C51 C52 Fe3 -123.5(4) .
C64 Fe3 C52 C53 -47.3(6) .
C63 Fe3 C52 C53 -83.0(4) .
C54 Fe3 C52 C53 37.9(3) .
C65 Fe3 C52 C53 161.1(11) .
C62 Fe3 C52 C53 -127.6(3) .
C55 Fe3 C52 C53 82.6(4) .
C61 Fe3 C52 C53 -167.6(3) .
C51 Fe3 C52 C53 121.2(4) .
C64 Fe3 C52 C51 -168.5(4) .
C53 Fe3 C52 C51 -121.2(4) .
C63 Fe3 C52 C51 155.7(3) .
C54 Fe3 C52 C51 -83.3(3) .
C65 Fe3 C52 C51 39.9(13) .
C62 Fe3 C52 C51 111.2(3) .
C55 Fe3 C52 C51 -38.7(3) .
C61 Fe3 C52 C51 71.1(4) .
C51 C52 C53 C54 0.3(6) .
Fe3 C52 C53 C54 -60.8(4) .
C51 C52 C53 Fe3 61.1(3) .
C64 Fe3 C53 C54 -86.5(4) .
C63 Fe3 C53 C54 -128.6(4) .
C52 Fe3 C53 C54 118.1(4) .
C65 Fe3 C53 C54 -54.9(5) .
C62 Fe3 C53 C54 -167.1(3) .
C55 Fe3 C53 C54 38.8(3) .
C61 Fe3 C53 C54 169.6(9) .
C51 Fe3 C53 C54 82.0(3) .
C64 Fe3 C53 C52 155.4(3) .
C63 Fe3 C53 C52 113.3(3) .
C54 Fe3 C53 C52 -118.1(4) .
C65 Fe3 C53 C52 -173.0(4) .
C62 Fe3 C53 C52 74.7(4) .
C55 Fe3 C53 C52 -79.4(3) .
C61 Fe3 C53 C52 51.4(11) .
C51 Fe3 C53 C52 -36.1(3) .
C52 C53 C54 C55 0.0(6) .
Fe3 C53 C54 C55 -60.7(3) .
C52 C53 C54 Fe3 60.7(3) .
C64 Fe3 C54 C53 109.4(4) .
C63 Fe3 C54 C53 69.6(5) .
C52 Fe3 C54 C53 -38.3(3) .
C65 Fe3 C54 C53 152.0(3) .
C62 Fe3 C54 C53 46.6(11) .
C55 Fe3 C54 C53 -117.9(5) .
C61 Fe3 C54 C53 -175.5(4) .
C51 Fe3 C54 C53 -81.5(3) .
C64 Fe3 C54 C55 -132.7(4) .
C53 Fe3 C54 C55 117.9(5) .
C63 Fe3 C54 C55 -172.5(4) .
C52 Fe3 C54 C55 79.5(3) .
C65 Fe3 C54 C55 -90.1(4) .
C62 Fe3 C54 C55 164.5(9) .
C61 Fe3 C54 C55 -57.7(6) .
C51 Fe3 C54 C55 36.4(3) .
C52 C51 C55 C54 0.5(5) .
B5 C51 C55 C54 -177.5(4) .
Fe3 C51 C55 C54 58.4(3) .
C52 C51 C55 Fe3 -57.9(3) .
B5 C51 C55 Fe3 124.1(4) .
C53 C54 C55 C51 -0.3(5) .
Fe3 C54 C55 C51 -60.4(3) .
C53 C54 C55 Fe3 60.1(3) .
C64 Fe3 C55 C51 -172.4(3) .
C53 Fe3 C55 C51 82.7(3) .
C63 Fe3 C55 C51 147.2(10) .
C52 Fe3 C55 C51 38.6(3) .
C54 Fe3 C55 C51 120.7(5) .
C65 Fe3 C55 C51 -129.9(3) .
C62 Fe3 C55 C51 -51.6(6) .
C61 Fe3 C55 C51 -87.0(3) .
C64 Fe3 C55 C54 66.9(4) .
C53 Fe3 C55 C54 -37.9(4) .
C63 Fe3 C55 C54 26.5(12) .
C52 Fe3 C55 C54 -82.1(4) .
C65 Fe3 C55 C54 109.4(4) .
C62 Fe3 C55 C54 -172.3(5) .
C61 Fe3 C55 C54 152.4(4) .
C51 Fe3 C55 C54 -120.7(5) .
C64 Fe3 C61 C62 -80.4(4) .
C53 Fe3 C61 C62 28.5(11) .
C63 Fe3 C61 C62 -37.0(3) .
C52 Fe3 C61 C62 71.1(4) .
C54 Fe3 C61 C62 -165.6(4) .
C65 Fe3 C61 C62 -117.8(4) .
C55 Fe3 C61 C62 154.7(3) .
C51 Fe3 C61 C62 111.5(3) .
C64 Fe3 C61 C65 37.4(3) .
C53 Fe3 C61 C65 146.3(10) .
C63 Fe3 C61 C65 80.8(4) .
C52 Fe3 C61 C65 -171.1(3) .
C54 Fe3 C61 C65 -47.9(6) .
C62 Fe3 C61 C65 117.8(4) .
C55 Fe3 C61 C65 -87.5(4) .
C51 Fe3 C61 C65 -130.7(3) .
C64 Fe3 C61 B6 158.1(6) .
C53 Fe3 C61 B6 -93.0(11) .
C63 Fe3 C61 B6 -158.5(6) .
C52 Fe3 C61 B6 -50.4(6) .
C54 Fe3 C61 B6 72.9(8) .
C65 Fe3 C61 B6 120.7(6) .
C62 Fe3 C61 B6 -121.5(7) .
C55 Fe3 C61 B6 33.2(6) .
C51 Fe3 C61 B6 -10.0(6) .
C65 C61 C62 C63 0.0(5) .
B6 C61 C62 C63 -174.7(4) .
Fe3 C61 C62 C63 58.3(3) .
C65 C61 C62 Fe3 -58.3(3) .
B6 C61 C62 Fe3 127.0(5) .
C64 Fe3 C62 C61 82.6(4) .
C53 Fe3 C62 C61 -172.7(3) .
C63 Fe3 C62 C61 121.3(5) .
C52 Fe3 C62 C61 -130.6(3) .
C54 Fe3 C62 C61 149.9(10) .
C65 Fe3 C62 C61 38.1(3) .
C55 Fe3 C62 C61 -52.1(6) .
C51 Fe3 C62 C61 -87.3(3) .
C64 Fe3 C62 C63 -38.7(4) .
C53 Fe3 C62 C63 66.0(5) .
C52 Fe3 C62 C63 108.0(4) .
C54 Fe3 C62 C63 28.5(12) .
C65 Fe3 C62 C63 -83.3(4) .
C55 Fe3 C62 C63 -173.4(5) .
C61 Fe3 C62 C63 -121.3(5) .
C51 Fe3 C62 C63 151.3(4) .
C61 C62 C63 C64 -0.2(6) .
Fe3 C62 C63 C64 60.1(3) .
C61 C62 C63 Fe3 -60.3(3) .
C53 Fe3 C63 C64 110.3(4) .
C52 Fe3 C63 C64 152.4(3) .
C54 Fe3 C63 C64 71.4(4) .
C65 Fe3 C63 C64 -38.2(3) .
C62 Fe3 C63 C64 -116.6(5) .
C55 Fe3 C63 C64 50.0(11) .
C61 Fe3 C63 C64 -80.9(4) .
C51 Fe3 C63 C64 -175.1(4) .
C64 Fe3 C63 C62 116.6(5) .
C53 Fe3 C63 C62 -133.1(4) .
C52 Fe3 C63 C62 -91.0(4) .
C54 Fe3 C63 C62 -171.9(3) .
C65 Fe3 C63 C62 78.4(4) .
C55 Fe3 C63 C62 166.6(9) .
C61 Fe3 C63 C62 35.7(3) .
C51 Fe3 C63 C62 -58.5(6) .
C62 C63 C64 C65 0.3(6) .
Fe3 C63 C64 C65 61.2(4) .
C62 C63 C64 Fe3 -60.9(3) .
C53 Fe3 C64 C63 -85.3(4) .
C52 Fe3 C64 C63 -53.5(6) .
C54 Fe3 C64 C63 -127.4(4) .
C65 Fe3 C64 C63 118.6(5) .
C62 Fe3 C64 C63 39.4(3) .
C55 Fe3 C64 C63 -166.5(3) .
C61 Fe3 C64 C63 82.3(3) .
C51 Fe3 C64 C63 167.6(10) .
C53 Fe3 C64 C65 156.1(3) .
C63 Fe3 C64 C65 -118.6(5) .
C52 Fe3 C64 C65 -172.1(4) .
C54 Fe3 C64 C65 114.0(4) .
C62 Fe3 C64 C65 -79.1(3) .
C55 Fe3 C64 C65 75.0(4) .
C61 Fe3 C64 C65 -36.3(3) .
C51 Fe3 C64 C65 49.0(12) .
C62 C61 C65 C64 0.2(5) .
B6 C61 C65 C64 174.9(4) .
Fe3 C61 C65 C64 -58.3(3) .
C62 C61 C65 Fe3 58.5(3) .
B6 C61 C65 Fe3 -126.8(5) .
C63 C64 C65 C61 -0.3(6) .
Fe3 C64 C65 C61 60.8(3) .
C63 C64 C65 Fe3 -61.1(4) .
C64 Fe3 C65 C61 -120.4(5) .
C53 Fe3 C65 C61 -167.0(4) .
C63 Fe3 C65 C61 -82.7(3) .
C52 Fe3 C65 C61 37.7(13) .
C54 Fe3 C65 C61 156.4(3) .
C62 Fe3 C65 C61 -38.0(3) .
C55 Fe3 C65 C61 111.8(3) .
C51 Fe3 C65 C61 70.8(4) .
C53 Fe3 C65 C64 -46.5(6) .
C63 Fe3 C65 C64 37.7(3) .
C52 Fe3 C65 C64 158.1(11) .
C54 Fe3 C65 C64 -83.2(4) .
C62 Fe3 C65 C64 82.4(4) .
C55 Fe3 C65 C64 -127.8(4) .
C61 Fe3 C65 C64 120.4(5) .
C51 Fe3 C65 C64 -168.8(3) .
C601 C602 O603 C604 78.8(8) .
C601 C602 O603 Li5 -109.1(7) .
B5 Li5 O603 C602 163.5(4) 2_666
Li5 Li5 O603 C602 -139.8(7) 2_666
Li6 Li5 O603 C602 101.7(6) 2_666
B5 Li5 O603 C604 -25.3(7) 2_666
Li5 Li5 O603 C604 31.4(9) 2_666
Li6 Li5 O603 C604 -87.2(6) 2_666
C602 O603 C604 C605 86.2(8) .
Li5 O603 C604 C605 -85.2(7) .
C701 C702 O703 C704 176.9(8) .
C701 C702 O703 Li6 12.6(11) .
O803 Li6 O703 C702 96.0(7) .
B6 Li6 O703 C702 -40.6(9) 2_666
Li5 Li6 O703 C702 -108.5(8) 2_666
O803 Li6 O703 C704 -68.3(7) .
B6 Li6 O703 C704 155.2(7) 2_666
Li5 Li6 O703 C704 87.2(8) 2_666
C702 O703 C704 C705 65.5(11) .
Li6 O703 C704 C705 -127.5(9) .
C82" C801 C82' O803 13.7(14) .
C82' C801 C82" O803 -14.1(14) .
C801 C82" O803 C84" 70(3) .
C801 C82" O803 C84' 130(2) .
C801 C82" O803 C82' 13.2(13) .
C801 C82" O803 Li6 -113.3(9) .
C801 C82' O803 C84" -137(3) .
C801 C82' O803 C84' -64(3) .
C801 C82' O803 C82" -17(2) .
C801 C82' O803 Li6 106.5(10) .
O703 Li6 O803 C84" 25(3) .
B6 Li6 O803 C84" 167(3) 2_666
Li5 Li6 O803 C84" -139(3) 2_666
O703 Li6 O803 C84' -91(4) .
B6 Li6 O803 C84' 51(4) 2_666
Li5 Li6 O803 C84' 105(4) 2_666
O703 Li6 O803 C82" -152(3) .
B6 Li6 O803 C82" -10(3) 2_666
Li5 Li6 O803 C82" 45(3) 2_666
O703 Li6 O803 C82' 100.7(8) .
B6 Li6 O803 C82' -117.5(8) 2_666
Li5 Li6 O803 C82' -62.9(9) 2_666
C84" O803 C84' C85' -83(7) .
C82" O803 C84' C85' 150(8) .
C82' O803 C84' C85' -140(6) .
Li6 O803 C84' C85' 51(9) .
C84' O803 C84" C85" 58(4) .
C82" O803 C84" C85" 101(4) .
C82' O803 C84" C85" 173(5) .
Li6 O803 C84" C85" -76(5) .
