#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:07:32 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179524 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/21/4342152.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_4342152
loop_
_publ_author_name
'Abubekerov, Mark'
'Diaconescu, Paula L.'
_publ_section_title
;
 Synthesis and Characterization of Ferrocene-Chelating Heteroscorpionate
 Complexes of Nickel(II) and Zinc(II).
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1778
_journal_page_last               1784
_journal_paper_doi               10.1021/ic502691b
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C52 H60.22 B2 Fe2 Li2 O2 P2'
_chemical_formula_weight         926.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8935(14)
_cell_length_b                   12.4167(11)
_cell_length_c                   25.542(2)
_cell_measurement_temperature    100(2)
_cell_volume                     4723.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            57376
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.7184
_exptl_absorpt_correction_T_min  0.6995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1945
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.839
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         5894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0824P)²+13.8017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1930
_refine_ls_wR_factor_ref         0.2127
_reflns_number_gt                4133
_reflns_number_total             5894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502691b_si_002.cif
_cod_data_source_block           pld1365sad_a
_cod_depositor_comments
'Adding full bibliography for 4342151--4342156.cif.'
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4342152
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.41846(4) 0.44593(6) 0.18058(2) 0.0413(2) Uani 1 1 d . A .
H1 H 0.516(3) 0.461(4) 0.0447(18) 0.043(12) Uiso 1 1 d . . .
P1 P 0.49576(7) 0.67272(9) 0.11659(4) 0.0379(3) Uani 1 1 d . A .
Li1 Li 0.4514(5) 0.5975(7) 0.0234(3) 0.0424(17) Uani 1 1 d . . .
B1 B 0.4489(4) 0.4094(4) 0.05162(18) 0.0401(11) Uani 1 1 d . . .
C1 C 0.4451(3) 0.6076(4) 0.17208(15) 0.0405(10) Uani 1 1 d . . .
C2 C 0.4890(3) 0.5662(4) 0.21777(15) 0.0411(10) Uani 1 1 d . A .
H2 H 0.5552 0.5666 0.2243 0.049 Uiso 1 1 calc R . .
C3 C 0.4227(3) 0.5220(4) 0.25166(17) 0.0520(12) Uani 1 1 d . . .
H3 H 0.4339 0.4870 0.2863 0.062 Uiso 1 1 calc R A .
C4 C 0.3377(3) 0.5372(5) 0.22762(18) 0.0537(13) Uani 1 1 d . A .
H4 H 0.2786 0.5142 0.2425 0.064 Uiso 1 1 calc R . .
C5 C 0.3506(3) 0.5883(4) 0.17864(17) 0.0493(12) Uani 1 1 d . A .
H5 H 0.3024 0.6082 0.1532 0.059 Uiso 1 1 calc R . .
C6 C 0.4362(3) 0.3633(4) 0.10945(15) 0.0388(9) Uani 1 1 d . . .
H6 H 0.452(3) 0.353(4) 0.0233(19) 0.047(13) Uiso 1 1 d . . .
C7 C 0.5036(3) 0.3355(4) 0.14657(15) 0.0427(10) Uani 1 1 d . A .
H7 H 0.5696 0.3456 0.1415 0.051 Uiso 1 1 calc R . .
C8 C 0.4625(4) 0.2927(4) 0.19251(18) 0.0556(13) Uani 1 1 d . . .
H8 H 0.4945 0.2656 0.2243 0.067 Uiso 1 1 calc R A .
C9 C 0.3678(4) 0.2941(5) 0.18472(17) 0.0581(14) Uani 1 1 d . A .
H9 H 0.3212 0.2678 0.2098 0.070 Uiso 1 1 calc R . .
C10 C 0.3521(3) 0.3372(4) 0.13380(17) 0.0503(12) Uani 1 1 d . A .
H10 H 0.2916 0.3489 0.1178 0.060 Uiso 1 1 calc R . .
C11 C 0.4691(3) 0.8157(4) 0.12498(19) 0.0522(12) Uani 1 1 d . . .
H11 H 0.391(3) 0.465(3) 0.0382(16) 0.032(11) Uiso 1 1 d . . .
C12 C 0.4107(3) 0.8561(5) 0.1612(2) 0.0614(15) Uani 1 1 d . A .
H12 H 0.3833 0.8100 0.1862 0.074 Uiso 1 1 calc R . .
C13 C 0.3910(4) 0.9704(5) 0.1610(3) 0.0649(16) Uani 1 1 d . . .
H13 H 0.3494 0.9997 0.1853 0.078 Uiso 1 1 calc R A .
C14 C 0.4324(4) 1.0349(6) 0.1258(3) 0.0722(18) Uani 1 1 d . A .
H14 H 0.4190 1.1097 0.1261 0.087 Uiso 1 1 calc R . .
C15 C 0.4919(5) 0.9978(6) 0.0905(3) 0.089(2) Uani 1 1 d . . .
H15 H 0.5213 1.0457 0.0671 0.107 Uiso 1 1 calc R A .
C16 C 0.5096(5) 0.8878(5) 0.0890(3) 0.0766(18) Uani 1 1 d . A .
H16 H 0.5497 0.8605 0.0633 0.092 Uiso 1 1 calc R . .
C17 C 0.6151(3) 0.6696(3) 0.13505(15) 0.0352(8) Uani 1 1 d . . .
C18 C 0.6566(3) 0.7505(4) 0.16318(16) 0.0426(10) Uani 1 1 d . A .
H18 H 0.6228 0.8107 0.1750 0.051 Uiso 1 1 calc R . .
C19 C 0.7482(3) 0.7440(4) 0.17430(16) 0.0464(10) Uani 1 1 d . . .
H19 H 0.7765 0.8010 0.1929 0.056 Uiso 1 1 calc R A .
C20 C 0.7977(3) 0.6570(4) 0.15888(17) 0.0437(10) Uani 1 1 d . A .
H20 H 0.8600 0.6533 0.1667 0.052 Uiso 1 1 calc R . .
C21 C 0.7567(3) 0.5750(4) 0.13204(19) 0.0469(11) Uani 1 1 d . . .
H21 H 0.7904 0.5133 0.1221 0.056 Uiso 1 1 calc R A .
C22 C 0.6658(3) 0.5817(4) 0.11927(19) 0.0451(10) Uani 1 1 d . A .
H22 H 0.6384 0.5257 0.0996 0.054 Uiso 1 1 calc R . .
O1 O 0.3434(15) 0.6717(16) 0.0146(7) 0.0763(12) Uani 0.444(6) 1 d P A 1
C61 C 0.3268(11) 0.7410(14) -0.0279(6) 0.0763(12) Uani 0.444(6) 1 d P A 1
H61A H 0.3361 0.7041 -0.0618 0.092 Uiso 0.444(6) 1 calc PR A 1
H61B H 0.3650 0.8062 -0.0263 0.092 Uiso 0.444(6) 1 calc PR A 1
C64 C 0.2689(11) 0.6525(14) 0.0441(6) 0.0763(12) Uani 0.444(6) 1 d P A 1
H64A H 0.2718 0.6960 0.0766 0.092 Uiso 0.444(6) 1 calc PR A 1
H64B H 0.2673 0.5756 0.0542 0.092 Uiso 0.444(6) 1 calc PR A 1
C67 C 0.1876(10) 0.6794(14) 0.0154(6) 0.0763(12) Uani 0.444(6) 1 d P A 1
H67A H 0.1397 0.7080 0.0384 0.092 Uiso 0.444(6) 1 calc PR A 1
H67B H 0.1645 0.6180 -0.0054 0.092 Uiso 0.444(6) 1 calc PR A 1
C68 C 0.2304(9) 0.7671(13) -0.0190(6) 0.0763(12) Uani 0.444(6) 1 d P A 1
H68A H 0.1986 0.7711 -0.0530 0.092 Uiso 0.444(6) 1 calc PR A 1
H68B H 0.2252 0.8379 -0.0015 0.092 Uiso 0.444(6) 1 calc PR A 1
O2 O 0.3482(12) 0.6842(13) 0.0059(6) 0.0763(12) Uani 0.556(6) 1 d P A 2
C62 C 0.3622(9) 0.7920(11) -0.0161(5) 0.0763(12) Uani 0.556(6) 1 d P A 2
H62A H 0.4266 0.8101 -0.0126 0.092 Uiso 0.556(6) 1 calc PR A 2
H62B H 0.3486 0.7888 -0.0540 0.092 Uiso 0.556(6) 1 calc PR A 2
C63 C 0.2662(8) 0.6478(11) -0.0180(5) 0.0763(12) Uani 0.556(6) 1 d P A 2
H63A H 0.2378 0.7033 -0.0404 0.092 Uiso 0.556(6) 1 calc PR A 2
H63B H 0.2737 0.5799 -0.0379 0.092 Uiso 0.556(6) 1 calc PR A 2
C65 C 0.3149(8) 0.8719(10) 0.0044(5) 0.0763(12) Uani 0.556(6) 1 d P A 2
H65A H 0.3381 0.8888 0.0394 0.092 Uiso 0.556(6) 1 calc PR A 2
H65B H 0.2518 0.8504 0.0071 0.092 Uiso 0.556(6) 1 calc PR A 2
H65C H 0.3199 0.9357 -0.0180 0.092 Uiso 0.556(6) 1 calc PR A 2
C66 C 0.2222(9) 0.6334(11) 0.0288(5) 0.0763(12) Uani 0.556(6) 1 d P A 2
H66A H 0.2609 0.5936 0.0530 0.092 Uiso 0.556(6) 1 calc PR A 2
H66B H 0.1667 0.5927 0.0229 0.092 Uiso 0.556(6) 1 calc PR A 2
H66C H 0.2075 0.7038 0.0439 0.092 Uiso 0.556(6) 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'
Li Li -0.0003 0.0001 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
C9 Fe1 C8 41.0(2) . .
C9 Fe1 C5 128.5(2) . .
C8 Fe1 C5 167.1(2) . .
C9 Fe1 C4 105.4(2) . .
C8 Fe1 C4 128.3(2) . .
C5 Fe1 C4 40.6(2) . .
C9 Fe1 C3 113.1(2) . .
C8 Fe1 C3 106.8(2) . .
C5 Fe1 C3 68.7(2) . .
C4 Fe1 C3 40.61(19) . .
C9 Fe1 C10 40.81(19) . .
C8 Fe1 C10 68.2(2) . .
C5 Fe1 C10 108.5(2) . .
C4 Fe1 C10 115.0(2) . .
C3 Fe1 C10 146.39(19) . .
C9 Fe1 C1 169.0(2) . .
C8 Fe1 C1 149.9(2) . .
C5 Fe1 C1 41.11(18) . .
C4 Fe1 C1 68.58(19) . .
C3 Fe1 C1 68.76(19) . .
C10 Fe1 C1 132.22(19) . .
C9 Fe1 C2 146.93(19) . .
C8 Fe1 C2 116.4(2) . .
C5 Fe1 C2 68.58(18) . .
C4 Fe1 C2 68.09(19) . .
C3 Fe1 C2 40.57(18) . .
C10 Fe1 C2 171.91(19) . .
C1 Fe1 C2 40.75(16) . .
C9 Fe1 C7 68.5(2) . .
C8 Fe1 C7 40.75(18) . .
C5 Fe1 C7 150.80(18) . .
C4 Fe1 C7 168.4(2) . .
C3 Fe1 C7 131.46(19) . .
C10 Fe1 C7 67.29(19) . .
C1 Fe1 C7 119.08(17) . .
C2 Fe1 C7 111.31(18) . .
C9 Fe1 C6 68.85(17) . .
C8 Fe1 C6 68.46(18) . .
C5 Fe1 C6 117.69(17) . .
C4 Fe1 C6 148.48(19) . .
C3 Fe1 C6 170.81(19) . .
C10 Fe1 C6 40.38(17) . .
C1 Fe1 C6 111.13(16) . .
C2 Fe1 C6 133.52(17) . .
C7 Fe1 C6 39.97(17) . .
C1 P1 C11 104.7(2) . .
C1 P1 C17 101.18(19) . .
C11 P1 C17 101.5(2) . .
C1 P1 Li1 116.5(2) . .
C11 P1 Li1 113.2(2) . .
C17 P1 Li1 117.7(2) . .
O1 Li1 O2 8.3(7) . .
O1 Li1 B1 116.7(6) . 5_665
O2 Li1 B1 108.9(5) . 5_665
O1 Li1 B1 119.6(7) . .
O2 Li1 B1 126.1(6) . .
B1 Li1 B1 102.0(3) 5_665 .
O1 Li1 P1 98.6(8) . .
O2 Li1 P1 102.2(6) . .
B1 Li1 P1 124.9(3) 5_665 .
B1 Li1 P1 94.4(3) . .
O1 Li1 Li1 138.5(9) . 5_665
O2 Li1 Li1 136.6(7) . 5_665
B1 Li1 Li1 51.3(2) 5_665 5_665
B1 Li1 Li1 50.7(3) . 5_665
P1 Li1 Li1 120.9(4) . 5_665
O1 Li1 H1 148.8(15) . .
O2 Li1 H1 155.4(15) . .
B1 Li1 H1 83.7(13) 5_665 .
B1 Li1 H1 29.3(13) . .
P1 Li1 H1 86.2(13) . .
Li1 Li1 H1 38.6(13) 5_665 .
O1 Li1 H11 92.5(14) . .
O2 Li1 H11 98.8(14) . .
B1 Li1 H11 114.4(13) 5_665 .
B1 Li1 H11 27.4(12) . .
P1 Li1 H11 104.1(13) . .
Li1 Li1 H11 67.6(13) 5_665 .
H1 Li1 H11 56.6(17) . .
C6 B1 Li1 142.3(4) . 5_665
C6 B1 Li1 128.1(3) . .
Li1 B1 Li1 78.0(3) 5_665 .
C6 B1 H1 115(2) . .
Li1 B1 H1 53(2) 5_665 .
Li1 B1 H1 55(2) . .
C6 B1 H6 115(3) . .
Li1 B1 H6 52(3) 5_665 .
Li1 B1 H6 117(3) . .
H1 B1 H6 103(3) . .
C6 B1 H11 114(2) . .
Li1 B1 H11 104(2) 5_665 .
Li1 B1 H11 49(2) . .
H1 B1 H11 105(3) . .
H6 B1 H11 104(3) . .
C2 C1 C5 107.0(4) . .
C2 C1 P1 127.8(3) . .
C5 C1 P1 125.3(3) . .
C2 C1 Fe1 69.6(3) . .
C5 C1 Fe1 68.7(3) . .
P1 C1 Fe1 127.1(2) . .
C3 C2 C1 108.5(4) . .
C3 C2 Fe1 69.3(3) . .
C1 C2 Fe1 69.6(2) . .
C3 C2 H2 125.7 . .
C1 C2 H2 125.7 . .
Fe1 C2 H2 125.7 . .
C4 C3 C2 107.7(4) . .
C4 C3 Fe1 69.5(2) . .
C2 C3 Fe1 70.1(2) . .
C4 C3 H3 126.1 . .
C2 C3 H3 126.1 . .
Fe1 C3 H3 126.1 . .
C5 C4 C3 108.7(4) . .
C5 C4 Fe1 69.4(3) . .
C3 C4 Fe1 69.8(3) . .
C5 C4 H4 125.7 . .
C3 C4 H4 125.6 . .
Fe1 C4 H4 125.7 . .
C4 C5 C1 108.1(4) . .
C4 C5 Fe1 69.9(3) . .
C1 C5 Fe1 70.2(3) . .
C4 C5 H5 125.9 . .
C1 C5 H5 125.9 . .
Fe1 C5 H5 125.9 . .
C7 C6 C10 105.8(4) . .
C7 C6 B1 128.3(4) . .
C10 C6 B1 125.8(4) . .
C7 C6 Fe1 68.4(2) . .
C10 C6 Fe1 68.0(2) . .
B1 C6 Fe1 129.8(3) . .
C6 C7 C8 109.6(4) . .
C6 C7 Fe1 71.6(2) . .
C8 C7 Fe1 68.7(3) . .
C6 C7 H7 125.2 . .
C8 C7 H7 125.2 . .
Fe1 C7 H7 125.2 . .
C9 C8 C7 107.8(4) . .
C9 C8 Fe1 69.4(3) . .
C7 C8 Fe1 70.5(3) . .
C9 C8 H8 126.1 . .
C7 C8 H8 126.1 . .
Fe1 C8 H8 126.1 . .
C8 C9 C10 107.2(4) . .
C8 C9 Fe1 69.6(3) . .
C10 C9 Fe1 70.5(3) . .
C8 C9 H9 126.4 . .
C10 C9 H9 126.4 . .
Fe1 C9 H9 126.4 . .
C9 C10 C6 109.6(4) . .
C9 C10 Fe1 68.7(3) . .
C6 C10 Fe1 71.6(2) . .
C9 C10 H10 125.2 . .
C6 C10 H10 125.2 . .
Fe1 C10 H10 125.2 . .
C12 C11 C16 118.5(6) . .
C12 C11 P1 125.0(5) . .
C16 C11 P1 116.4(4) . .
C11 C12 C13 119.1(6) . .
C11 C12 H12 120.4 . .
C13 C12 H12 120.4 . .
C14 C13 C12 119.4(6) . .
C14 C13 H13 120.3 . .
C12 C13 H13 120.3 . .
C15 C14 C13 122.8(6) . .
C15 C14 H14 118.6 . .
C13 C14 H14 118.6 . .
C14 C15 C16 118.7(7) . .
C14 C15 H15 120.7 . .
C16 C15 H15 120.6 . .
C15 C16 C11 121.4(7) . .
C15 C16 H16 119.3 . .
C11 C16 H16 119.3 . .
C18 C17 C22 118.7(4) . .
C18 C17 P1 123.4(3) . .
C22 C17 P1 117.9(3) . .
C17 C18 C19 120.1(4) . .
C17 C18 H18 119.9 . .
C19 C18 H18 120.0 . .
C20 C19 C18 121.0(5) . .
C20 C19 H19 119.5 . .
C18 C19 H19 119.5 . .
C19 C20 C21 119.4(4) . .
C19 C20 H20 120.3 . .
C21 C20 H20 120.3 . .
C20 C21 C22 120.3(4) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.9 . .
C17 C22 C21 120.5(4) . .
C17 C22 H22 119.8 . .
C21 C22 H22 119.8 . .
C64 O1 C61 113.0(17) . .
C64 O1 Li1 123.3(12) . .
C61 O1 Li1 123.1(12) . .
O1 C61 C68 100.6(13) . .
O1 C61 H61A 112.8 . .
C68 C61 H61A 111.9 . .
O1 C61 H61B 110.0 . .
C68 C61 H61B 111.9 . .
H61A C61 H61B 109.5 . .
O1 C64 C67 111.0(14) . .
O1 C64 H64A 107.9 . .
C67 C64 H64A 109.7 . .
O1 C64 H64B 110.6 . .
C67 C64 H64B 109.5 . .
H64A C64 H64B 108.1 . .
C64 C67 C68 96.1(13) . .
C64 C67 H67A 112.4 . .
C68 C67 H67A 112.5 . .
C64 C67 H67B 112.6 . .
C68 C67 H67B 112.7 . .
H67A C67 H67B 110.0 . .
C61 C68 C67 109.4(12) . .
C61 C68 H68A 109.6 . .
C67 C68 H68A 109.7 . .
C61 C68 H68B 109.8 . .
C67 C68 H68B 110.0 . .
H68A C68 H68B 108.3 . .
C63 O2 C62 104.2(13) . .
C63 O2 Li1 126.8(12) . .
C62 O2 Li1 119.0(12) . .
C65 C62 O2 117.1(12) . .
C65 C62 H62A 108.1 . .
O2 C62 H62A 109.1 . .
C65 C62 H62B 107.8 . .
O2 C62 H62B 107.0 . .
H62A C62 H62B 107.3 . .
C66 C63 O2 94.3(11) . .
C66 C63 H63A 112.9 . .
O2 C63 H63A 113.4 . .
C66 C63 H63B 113.0 . .
O2 C63 H63B 112.3 . .
H63A C63 H63B 110.2 . .
C62 C65 H65A 109.2 . .
C62 C65 H65B 109.4 . .
H65A C65 H65B 109.5 . .
C62 C65 H65C 109.8 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C63 C66 H66A 109.6 . .
C63 C66 H66B 109.2 . .
H66A C66 H66B 109.5 . .
C63 C66 H66C 109.6 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C9 2.033(6) .
Fe1 C8 2.035(5) .
Fe1 C5 2.037(5) .
Fe1 C4 2.043(4) .
Fe1 C3 2.047(4) .
Fe1 C10 2.056(5) .
Fe1 C1 2.058(5) .
Fe1 C2 2.058(4) .
Fe1 C7 2.060(4) .
Fe1 C6 2.103(4) .
P1 C1 1.798(5) .
P1 C11 1.831(5) .
P1 C17 1.839(4) .
P1 Li1 2.640(7) .
Li1 O1 1.87(2) .
Li1 O2 1.929(18) .
Li1 B1 2.426(8) 5_665
Li1 B1 2.445(10) .
Li1 Li1 3.066(14) 5_665
Li1 H1 2.02(4) .
Li1 H11 1.91(4) .
B1 C6 1.595(6) .
B1 Li1 2.426(8) 5_665
B1 H1 1.20(4) .
B1 H6 1.00(5) .
B1 H11 1.16(4) .
C1 C2 1.433(6) .
C1 C5 1.438(6) .
C2 C3 1.423(7) .
C2 H2 1.0000 .
C3 C4 1.420(7) .
C3 H3 1.0000 .
C4 C5 1.416(7) .
C4 H4 1.0000 .
C5 H5 1.0000 .
C6 C7 1.423(6) .
C6 C10 1.436(6) .
C7 C8 1.426(6) .
C7 H7 1.0000 .
C8 C9 1.424(8) .
C8 H8 1.0000 .
C9 C10 1.426(7) .
C9 H9 1.0000 .
C10 H10 1.0000 .
C11 C12 1.366(7) .
C11 C16 1.418(9) .
C12 C13 1.448(8) .
C12 H12 0.9500 .
C13 C14 1.352(9) .
C13 H13 0.9500 .
C14 C15 1.345(10) .
C14 H14 0.9500 .
C15 C16 1.391(10) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C18 1.381(6) .
C17 C22 1.387(6) .
C18 C19 1.395(6) .
C18 H18 0.9500 .
C19 C20 1.367(7) .
C19 H19 0.9500 .
C20 C21 1.371(7) .
C20 H20 0.9500 .
C21 C22 1.396(6) .
C21 H21 0.9500 .
C22 H22 0.9500 .
O1 C64 1.36(2) .
O1 C61 1.41(2) .
C61 C68 1.490(19) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C64 C67 1.45(2) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C67 C68 1.54(2) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
O2 C63 1.44(2) .
O2 C62 1.467(17) .
C62 C65 1.325(15) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C66 1.376(15) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
