#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:07:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179827 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/23/7012373.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_7012373
loop_
_publ_author_name
'Evans, David J.'
'Hill, Michael S.'
'Hitchcock, Peter B.'
_publ_section_title
;
 Tuning low-coordinate metal environments: high spin d5--d7 complexes
 supported by bis(phosphinimino)methyl ligation
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              570
_journal_paper_doi               10.1039/b210467a
_journal_year                    2003
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C51 H61 Cl2 Fe Li N2 O2 P2'
_chemical_formula_sum            'C51 H61 Cl2 Fe Li N2 O2 P2'
_chemical_formula_weight         929.65
_chemical_name_common
;
[(MesNPPh2CHPPh2NMes)FeCl2Li(thf)(ET2O)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2001-09-17T16:41:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                91.262(6)
_cell_angle_beta                 101.066(4)
_cell_angle_gamma                117.249(5)
_cell_formula_units_Z            2
_cell_length_a                   12.8140(12)
_cell_length_b                   13.1172(7)
_cell_length_c                   16.2526(16)
_cell_measurement_reflns_used    11086
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.967
_cell_measurement_theta_min      3.705
_cell_measurement_wavelength     0.71073
_cell_volume                     2364.5(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0888
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12078
_diffrn_reflns_theta_full        21.95
_diffrn_reflns_theta_max         21.95
_diffrn_reflns_theta_min         3.7
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.31
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         5716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0198P)²+2.4476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                4151
_reflns_number_total             5716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210467a.txt
_cod_data_source_block           sep1301
_cod_original_cell_volume        2364.5(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012373
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
Fe Fe 0.53537(5) 0.35940(5) 0.23942(4) 0.02415(19) Uani 1 1 d . . .
Li Li 0.4484(7) 0.5162(6) 0.3312(5) 0.041(2) Uani 1 1 d . . .
Cl1 Cl 0.42605(11) 0.45794(9) 0.18627(8) 0.0361(3) Uani 1 1 d . . .
Cl2 Cl 0.56521(10) 0.42230(9) 0.38370(7) 0.0338(3) Uani 1 1 d . . .
P1 P 0.44733(10) 0.10796(9) 0.13788(7) 0.0224(3) Uani 1 1 d . . .
P2 P 0.71027(10) 0.29138(9) 0.19194(7) 0.0216(3) Uani 1 1 d . . .
O1 O 0.3070(3) 0.4614(3) 0.3766(2) 0.0451(9) Uani 1 1 d . . .
O2 O 0.5413(3) 0.6826(2) 0.3516(2) 0.0438(9) Uani 1 1 d . . .
N1 N 0.6991(3) 0.4075(2) 0.2141(2) 0.0225(9) Uani 1 1 d . . .
N2 N 0.4294(3) 0.1846(3) 0.2094(2) 0.0228(9) Uani 1 1 d . . .
C1 C 0.5904(4) 0.1801(3) 0.1228(3) 0.0241(11) Uani 1 1 d . . .
H1 H 0.6051 0.157 0.0723 0.029 Uiso 1 1 calc R . .
C2 C 0.4034(4) -0.0412(3) 0.1609(3) 0.0235(10) Uani 1 1 d . . .
C3 C 0.4702(4) -0.0924(3) 0.1395(3) 0.0299(12) Uani 1 1 d . . .
H3 H 0.543 -0.0467 0.1223 0.036 Uiso 1 1 calc R . .
C4 C 0.4315(4) -0.2097(3) 0.1430(3) 0.0310(12) Uani 1 1 d . . .
H4 H 0.4781 -0.2433 0.1281 0.037 Uiso 1 1 calc R . .
C5 C 0.3268(4) -0.2774(4) 0.1679(3) 0.0353(12) Uani 1 1 d . . .
H5 H 0.3009 -0.3575 0.1701 0.042 Uiso 1 1 calc R . .
C6 C 0.2593(4) -0.2279(3) 0.1896(3) 0.0328(12) Uani 1 1 d . . .
H6 H 0.1875 -0.2741 0.2078 0.039 Uiso 1 1 calc R . .
C7 C 0.2955(4) -0.1114(3) 0.1849(3) 0.0276(11) Uani 1 1 d . . .
H7 H 0.247 -0.079 0.1981 0.033 Uiso 1 1 calc R . .
C8 C 0.3483(4) 0.0791(3) 0.0331(3) 0.0211(10) Uani 1 1 d . . .
C9 C 0.3577(4) 0.1747(3) -0.0082(3) 0.0258(11) Uani 1 1 d . . .
H9 H 0.412 0.2504 0.0197 0.031 Uiso 1 1 calc R . .
C10 C 0.2899(4) 0.1612(4) -0.0884(3) 0.0292(11) Uani 1 1 d . . .
H10 H 0.2993 0.227 -0.1159 0.035 Uiso 1 1 calc R . .
C11 C 0.2080(4) 0.0513(4) -0.1286(3) 0.0320(12) Uani 1 1 d . . .
H11 H 0.1613 0.0414 -0.184 0.038 Uiso 1 1 calc R . .
C12 C 0.1946(4) -0.0434(4) -0.0882(3) 0.0334(12) Uani 1 1 d . . .
H12 H 0.1367 -0.1186 -0.1153 0.04 Uiso 1 1 calc R . .
C13 C 0.2648(4) -0.0301(3) -0.0082(3) 0.0286(11) Uani 1 1 d . . .
H13 H 0.2556 -0.0965 0.0186 0.034 Uiso 1 1 calc R . .
C14 C 0.3333(4) 0.1353(3) 0.2532(3) 0.0225(10) Uani 1 1 d . . .
C15 C 0.3554(4) 0.0981(3) 0.3321(3) 0.0235(11) Uani 1 1 d . . .
C16 C 0.2640(4) 0.0533(3) 0.3767(3) 0.0297(11) Uani 1 1 d . . .
H16 H 0.2792 0.0267 0.4293 0.036 Uiso 1 1 calc R . .
C17 C 0.1524(4) 0.0464(3) 0.3463(3) 0.0315(12) Uani 1 1 d . . .
C18 C 0.1332(4) 0.0850(3) 0.2696(3) 0.0298(12) Uani 1 1 d . . .
H18 H 0.0572 0.0818 0.2486 0.036 Uiso 1 1 calc R . .
C19 C 0.2198(4) 0.1285(3) 0.2211(3) 0.0243(11) Uani 1 1 d . . .
C20 C 0.4759(4) 0.1048(4) 0.3691(3) 0.0329(12) Uani 1 1 d . . .
H20A H 0.5352 0.1852 0.3906 0.049 Uiso 1 1 calc R . .
H20B H 0.5023 0.0761 0.3253 0.049 Uiso 1 1 calc R . .
H20C H 0.4685 0.0572 0.4155 0.049 Uiso 1 1 calc R . .
C21 C 0.0557(4) -0.0001(4) 0.3966(4) 0.0528(15) Uani 1 1 d . . .
H21A H -0.0069 0.0219 0.3745 0.079 Uiso 1 1 calc R . .
H21B H 0.0915 0.0322 0.4561 0.079 Uiso 1 1 calc R . .
H21C H 0.0198 -0.0846 0.3916 0.079 Uiso 1 1 calc R . .
C22 C 0.1887(4) 0.1649(4) 0.1366(3) 0.0337(12) Uani 1 1 d . . .
H22A H 0.2582 0.2355 0.1287 0.051 Uiso 1 1 calc R . .
H22B H 0.12 0.1798 0.1345 0.051 Uiso 1 1 calc R . .
H22C H 0.1676 0.1032 0.0917 0.051 Uiso 1 1 calc R . .
C23 C 0.8432(4) 0.3285(3) 0.1501(3) 0.0225(11) Uani 1 1 d . . .
C24 C 0.9535(4) 0.3555(3) 0.2041(3) 0.0314(12) Uani 1 1 d . . .
H24 H 0.9587 0.3525 0.263 0.038 Uiso 1 1 calc R . .
C25 C 1.0552(4) 0.3866(4) 0.1726(4) 0.0422(13) Uani 1 1 d . . .
H25 H 1.1299 0.4046 0.2098 0.051 Uiso 1 1 calc R . .
C26 C 1.0488(5) 0.3917(4) 0.0876(4) 0.0407(13) Uani 1 1 d . . .
H26 H 1.1191 0.4133 0.0662 0.049 Uiso 1 1 calc R . .
C27 C 0.9408(4) 0.3655(3) 0.0332(3) 0.0346(12) Uani 1 1 d . . .
H27 H 0.9365 0.3685 -0.0256 0.041 Uiso 1 1 calc R . .
C28 C 0.8386(4) 0.3348(3) 0.0643(3) 0.0289(11) Uani 1 1 d . . .
H28 H 0.7645 0.3178 0.0267 0.035 Uiso 1 1 calc R . .
C29 C 0.7433(4) 0.2412(3) 0.2923(3) 0.0225(10) Uani 1 1 d . . .
C30 C 0.7471(4) 0.1360(3) 0.2915(3) 0.0326(12) Uani 1 1 d . . .
H30 H 0.7257 0.0893 0.2394 0.039 Uiso 1 1 calc R . .
C31 C 0.7821(4) 0.1000(4) 0.3667(4) 0.0465(14) Uani 1 1 d . . .
H31 H 0.7863 0.0296 0.3658 0.056 Uiso 1 1 calc R . .
C32 C 0.8108(4) 0.1662(4) 0.4427(4) 0.0450(14) Uani 1 1 d . . .
H32 H 0.8348 0.1412 0.494 0.054 Uiso 1 1 calc R . .
C33 C 0.8048(4) 0.2681(4) 0.4444(3) 0.0385(13) Uani 1 1 d . . .
H33 H 0.824 0.3132 0.4969 0.046 Uiso 1 1 calc R . .
C34 C 0.7706(4) 0.3053(4) 0.3694(3) 0.0296(12) Uani 1 1 d . . .
H34 H 0.7658 0.3755 0.3711 0.036 Uiso 1 1 calc R . .
C35 C 0.7706(4) 0.5152(3) 0.1826(3) 0.0227(11) Uani 1 1 d . . .
C36 C 0.7334(4) 0.5352(3) 0.1003(3) 0.0213(10) Uani 1 1 d . . .
C37 C 0.8047(4) 0.6395(3) 0.0725(3) 0.0258(11) Uani 1 1 d . . .
H37 H 0.7791 0.6521 0.0166 0.031 Uiso 1 1 calc R . .
C38 C 0.9105(4) 0.7248(3) 0.1226(3) 0.0273(11) Uani 1 1 d . . .
C39 C 0.9434(4) 0.7053(3) 0.2050(3) 0.0318(12) Uani 1 1 d . . .
H39 H 1.0143 0.7641 0.2414 0.038 Uiso 1 1 calc R . .
C40 C 0.8764(4) 0.6027(3) 0.2364(3) 0.0263(11) Uani 1 1 d . . .
C41 C 0.6193(4) 0.4480(3) 0.0416(3) 0.0301(11) Uani 1 1 d . . .
H41A H 0.5499 0.4433 0.0616 0.045 Uiso 1 1 calc R . .
H41B H 0.6169 0.3723 0.0401 0.045 Uiso 1 1 calc R . .
H41C H 0.6163 0.4715 -0.0153 0.045 Uiso 1 1 calc R . .
C42 C 0.9861(4) 0.8354(3) 0.0891(3) 0.0360(12) Uani 1 1 d . . .
H42A H 1.0406 0.8238 0.0598 0.054 Uiso 1 1 calc R . .
H42B H 1.0334 0.8975 0.1363 0.054 Uiso 1 1 calc R . .
H42C H 0.9332 0.8565 0.0496 0.054 Uiso 1 1 calc R . .
C43 C 0.9185(4) 0.5891(4) 0.3260(3) 0.0418(13) Uani 1 1 d . . .
H43A H 0.9408 0.5269 0.3268 0.063 Uiso 1 1 calc R . .
H43B H 0.8535 0.5699 0.3559 0.063 Uiso 1 1 calc R . .
H43C H 0.9887 0.6616 0.354 0.063 Uiso 1 1 calc R . .
C44 C 0.2407(4) 0.5180(4) 0.3984(3) 0.0448(14) Uani 1 1 d . . .
H44A H 0.2029 0.5389 0.3471 0.054 Uiso 1 1 calc R . .
H44B H 0.295 0.5893 0.4381 0.054 Uiso 1 1 calc R . .
C45 C 0.1449(5) 0.4325(4) 0.4395(4) 0.0553(15) Uani 1 1 d . . .
H45A H 0.1665 0.4545 0.5014 0.066 Uiso 1 1 calc R . .
H45B H 0.0656 0.4282 0.4161 0.066 Uiso 1 1 calc R . .
C46 C 0.1427(5) 0.3189(4) 0.4184(4) 0.0587(16) Uani 1 1 d . . .
H46A H 0.1192 0.2682 0.463 0.07 Uiso 1 1 calc R . .
H46B H 0.0863 0.278 0.3636 0.07 Uiso 1 1 calc R . .
C47 C 0.2697(5) 0.3549(4) 0.4140(4) 0.0545(16) Uani 1 1 d . . .
H47A H 0.3209 0.3677 0.4712 0.065 Uiso 1 1 calc R . .
H47B H 0.2744 0.2955 0.3785 0.065 Uiso 1 1 calc R . .
C48 C 0.5469(5) 0.7557(4) 0.4204(4) 0.0526(15) Uani 1 1 d . . .
H48A H 0.6324 0.8093 0.447 0.063 Uiso 1 1 calc R . .
H48B H 0.5102 0.7078 0.4634 0.063 Uiso 1 1 calc R . .
C49 C 0.4819(6) 0.8251(5) 0.3921(4) 0.075(2) Uani 1 1 d . . .
H49A H 0.4875 0.8739 0.441 0.113 Uiso 1 1 calc R . .
H49B H 0.3969 0.7722 0.3666 0.113 Uiso 1 1 calc R . .
H49C H 0.5192 0.8739 0.3504 0.113 Uiso 1 1 calc R . .
C50 C 0.6285(5) 0.7398(4) 0.3020(4) 0.0583(16) Uani 1 1 d . . .
H50A H 0.6372 0.8181 0.2964 0.07 Uiso 1 1 calc R . .
H50B H 0.5982 0.6964 0.2446 0.07 Uiso 1 1 calc R . .
C51 C 0.7467(5) 0.7497(5) 0.3384(5) 0.085(2) Uani 1 1 d . . .
H51A H 0.8021 0.7894 0.302 0.128 Uiso 1 1 calc R . .
H51B H 0.7392 0.6724 0.3428 0.128 Uiso 1 1 calc R . .
H51C H 0.7781 0.7941 0.3947 0.128 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe N2 110.11(13) . . ?
N1 Fe Cl2 108.05(10) . . ?
N2 Fe Cl2 112.69(10) . . ?
N1 Fe Cl1 119.23(10) . . ?
N2 Fe Cl1 110.41(10) . . ?
Cl2 Fe Cl1 95.61(4) . . ?
N1 Fe Li 127.99(17) . . ?
N2 Fe Li 121.61(17) . . ?
Cl2 Fe Li 47.97(16) . . ?
Cl1 Fe Li 47.68(16) . . ?
O1 Li O2 111.5(4) . . ?
O1 Li Cl1 118.8(4) . . ?
O2 Li Cl1 107.9(4) . . ?
O1 Li Cl2 110.5(4) . . ?
O2 Li Cl2 112.5(4) . . ?
Cl1 Li Cl2 94.7(3) . . ?
O1 Li Fe 126.3(3) . . ?
O2 Li Fe 122.1(4) . . ?
Cl1 Li Fe 47.40(14) . . ?
Cl2 Li Fe 47.30(14) . . ?
Fe Cl1 Li 84.92(19) . . ?
Fe Cl2 Li 84.7(2) . . ?
N2 P1 C1 109.63(19) . . ?
N2 P1 C8 115.04(18) . . ?
C1 P1 C8 105.4(2) . . ?
N2 P1 C2 112.77(18) . . ?
C1 P1 C2 113.77(19) . . ?
C8 P1 C2 99.88(18) . . ?
N1 P2 C1 117.72(19) . . ?
N1 P2 C23 110.13(17) . . ?
C1 P2 C23 107.2(2) . . ?
N1 P2 C29 106.60(19) . . ?
C1 P2 C29 110.41(19) . . ?
C23 P2 C29 103.9(2) . . ?
C44 O1 C47 108.5(4) . . ?
C44 O1 Li 131.7(4) . . ?
C47 O1 Li 118.3(4) . . ?
C48 O2 C50 114.4(4) . . ?
C48 O2 Li 126.4(4) . . ?
C50 O2 Li 118.4(4) . . ?
C35 N1 P2 120.9(3) . . ?
C35 N1 Fe 125.2(2) . . ?
P2 N1 Fe 108.66(16) . . ?
C14 N2 P1 122.6(3) . . ?
C14 N2 Fe 114.3(2) . . ?
P1 N2 Fe 123.06(18) . . ?
P1 C1 P2 125.2(3) . . ?
C3 C2 C7 118.2(4) . . ?
C3 C2 P1 117.6(3) . . ?
C7 C2 P1 123.3(3) . . ?
C2 C3 C4 120.7(4) . . ?
C5 C4 C3 120.7(4) . . ?
C4 C5 C6 119.4(4) . . ?
C5 C6 C7 120.6(4) . . ?
C6 C7 C2 120.4(4) . . ?
C13 C8 C9 117.8(4) . . ?
C13 C8 P1 124.9(3) . . ?
C9 C8 P1 117.4(3) . . ?
C10 C9 C8 121.4(4) . . ?
C9 C10 C11 119.7(4) . . ?
C12 C11 C10 119.8(4) . . ?
C11 C12 C13 120.6(4) . . ?
C8 C13 C12 120.6(4) . . ?
C15 C14 C19 119.3(4) . . ?
C15 C14 N2 119.0(4) . . ?
C19 C14 N2 121.7(4) . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 C20 119.4(4) . . ?
C14 C15 C20 121.0(4) . . ?
C17 C16 C15 121.9(4) . . ?
C18 C17 C16 117.6(4) . . ?
C18 C17 C21 121.5(4) . . ?
C16 C17 C21 121.0(4) . . ?
C17 C18 C19 123.4(4) . . ?
C18 C19 C14 118.2(4) . . ?
C18 C19 C22 119.3(4) . . ?
C14 C19 C22 122.4(4) . . ?
C28 C23 C24 118.5(4) . . ?
C28 C23 P2 121.0(3) . . ?
C24 C23 P2 120.5(3) . . ?
C25 C24 C23 120.5(5) . . ?
C26 C25 C24 120.2(5) . . ?
C25 C26 C27 120.2(5) . . ?
C26 C27 C28 120.0(5) . . ?
C27 C28 C23 120.6(4) . . ?
C34 C29 C30 118.6(4) . . ?
C34 C29 P2 122.6(3) . . ?
C30 C29 P2 118.7(3) . . ?
C31 C30 C29 120.2(5) . . ?
C32 C31 C30 120.2(4) . . ?
C33 C32 C31 120.2(5) . . ?
C32 C33 C34 120.1(5) . . ?
C29 C34 C33 120.7(4) . . ?
C36 C35 C40 119.3(4) . . ?
C36 C35 N1 120.9(4) . . ?
C40 C35 N1 119.9(4) . . ?
C37 C36 C35 119.1(4) . . ?
C37 C36 C41 119.1(4) . . ?
C35 C36 C41 121.8(4) . . ?
C38 C37 C36 122.9(4) . . ?
C37 C38 C39 117.1(4) . . ?
C37 C38 C42 121.1(4) . . ?
C39 C38 C42 121.8(4) . . ?
C38 C39 C40 122.6(4) . . ?
C39 C40 C35 118.9(4) . . ?
C39 C40 C43 119.0(4) . . ?
C35 C40 C43 122.1(4) . . ?
O1 C44 C45 106.4(4) . . ?
C46 C45 C44 104.2(4) . . ?
C47 C46 C45 102.8(4) . . ?
O1 C47 C46 104.6(4) . . ?
O2 C48 C49 111.9(5) . . ?
O2 C50 C51 113.2(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe N1 2.025(3) . ?
Fe N2 2.046(3) . ?
Fe Cl2 2.3680(13) . ?
Fe Cl1 2.3711(12) . ?
Fe Li 3.209(8) . ?
Li O1 1.921(9) . ?
Li O2 1.931(8) . ?
Li Cl1 2.382(9) . ?
Li Cl2 2.393(8) . ?
P1 N2 1.636(3) . ?
P1 C1 1.706(4) . ?
P1 C8 1.832(4) . ?
P1 C2 1.842(4) . ?
P2 N1 1.632(3) . ?
P2 C1 1.722(4) . ?
P2 C23 1.817(4) . ?
P2 C29 1.820(4) . ?
O1 C44 1.442(5) . ?
O1 C47 1.445(5) . ?
O2 C48 1.426(6) . ?
O2 C50 1.436(6) . ?
N1 C35 1.457(5) . ?
N2 C14 1.438(5) . ?
C2 C3 1.391(6) . ?
C2 C7 1.403(6) . ?
C3 C4 1.390(5) . ?
C4 C5 1.373(6) . ?
C5 C6 1.384(6) . ?
C6 C7 1.387(5) . ?
C8 C13 1.387(5) . ?
C8 C9 1.404(6) . ?
C9 C10 1.377(6) . ?
C10 C11 1.385(6) . ?
C11 C12 1.374(6) . ?
C12 C13 1.390(6) . ?
C14 C15 1.406(6) . ?
C14 C19 1.408(6) . ?
C15 C16 1.398(6) . ?
C15 C20 1.507(6) . ?
C16 C17 1.382(6) . ?
C17 C18 1.376(6) . ?
C17 C21 1.514(6) . ?
C18 C19 1.400(6) . ?
C19 C22 1.505(6) . ?
C23 C28 1.390(6) . ?
C23 C24 1.394(6) . ?
C24 C25 1.381(6) . ?
C25 C26 1.373(7) . ?
C26 C27 1.377(6) . ?
C27 C28 1.383(6) . ?
C29 C34 1.385(6) . ?
C29 C30 1.402(5) . ?
C30 C31 1.389(7) . ?
C31 C32 1.378(7) . ?
C32 C33 1.374(6) . ?
C33 C34 1.390(6) . ?
C35 C36 1.404(6) . ?
C35 C40 1.412(6) . ?
C36 C37 1.397(5) . ?
C36 C41 1.497(6) . ?
C37 C38 1.378(6) . ?
C38 C39 1.391(6) . ?
C38 C42 1.513(6) . ?
C39 C40 1.396(6) . ?
C40 C43 1.498(6) . ?
C44 C45 1.515(7) . ?
C45 C46 1.508(7) . ?
C46 C47 1.489(7) . ?
C48 C49 1.516(7) . ?
C50 C51 1.461(7) . ?
