#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:46:10 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179305 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/02/4320227.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_4320227
loop_
_publ_author_name
'ShengLi Guo'
'Frank Peters'
'Fabrizia Fabrizi de Biani'
'Jan W. Bats'
'Eberhardt Herdtweck'
'Piero Zanello'
'Matthias Wagner'
_publ_contact_author_address
;
 Institut für Organische Chemie
 Universität Frankfurt
 Marie-Curie-Strasse 11
 D-60439 Frankfurt am Main
 Germany
;
_publ_contact_author_email       bats@chemie.uni-frankfurt.de
_publ_contact_author_fax         '+49 69 79829128'
_publ_contact_author_name        'Jan W. Bats'
_publ_contact_author_phone       '+49 69 79829124'
_publ_section_title
;
 Electronic Communication in Oligometallic Complexes with Ferrocene-Based
 Tris(1-pyrazolyl)borate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4928
_journal_page_last               4936
_journal_paper_doi               10.1021/ic001199j
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C38 H36 B2 Fe2 Li2 N12, 4(C6 H6)'
_chemical_formula_sum            'C62 H60 B2 Fe2 Li2 N12'
_chemical_formula_weight         1120.42
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'PLATON <TABLE ACC> option'
_cell_angle_alpha                111.168(5)
_cell_angle_beta                 99.008(5)
_cell_angle_gamma                100.404(5)
_cell_formula_units_Z            1
_cell_length_a                   9.8951(5)
_cell_length_b                   11.5287(6)
_cell_length_c                   13.6197(7)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    193(1)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      9.5
_cell_volume                     1382.76(14)
_computing_cell_refinement       'IPDS (STOE)'
_computing_data_collection       'IPDS (STOE)'
_computing_data_reduction        'IPDS (STOE)'
_computing_molecular_graphics    'PLATON PLUTON (Spek, 1999)'
_computing_publication_material  'PLATON (Spek, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Giacovazzo, 1992)'
_diffrn_ambient_temperature      193(1)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device       'IPDS (STOE)'
_diffrn_measurement_method       ' oscillation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'NONIUS FR 591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17313
_diffrn_reflns_theta_full        24.63
_diffrn_reflns_theta_max         24.63
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.8504
_exptl_absorpt_correction_T_min  0.7852
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
; 
 not corrected
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       fragment
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         4384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0417P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                3475
_reflns_number_total             4384
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            ic001199j_1.cif
_cod_data_source_block           (1H-Li)2.4C6H6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4320227
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Fe Fe Uani 0.08282(3) 0.18533(2) 0.32532(2) 1.000 0.0263(1)
N1 N Uani 0.08521(16) 0.50831(12) 0.20115(11) 1.000 0.0231(5)
N2 N Uani 0.06790(17) 0.56883(13) 0.13138(12) 1.000 0.0290(5)
N3 N Uani -0.09676(16) 0.29203(12) 0.09365(11) 1.000 0.0234(5)
N4 N Uani -0.18245(17) 0.34617(14) 0.04528(13) 1.000 0.0321(5)
N5 N Uani 0.16191(16) 0.31176(12) 0.09153(10) 1.000 0.0220(5)
N6 N Uani 0.18900(17) 0.35452(13) 0.01304(11) 1.000 0.0267(5)
C1 C Uani 0.1040(2) 0.69516(16) 0.19425(15) 1.000 0.0316(6)
C2 C Uani 0.1449(2) 0.71794(17) 0.30211(16) 1.000 0.0330(6)
C3 C Uani 0.1318(2) 0.59759(16) 0.30353(14) 1.000 0.0285(6)
C4 C Uani -0.3019(2) 0.25378(19) -0.00970(16) 1.000 0.0368(7)
C5 C Uani -0.2954(2) 0.14062(19) 0.00091(16) 1.000 0.0361(7)
C6 C Uani -0.1651(2) 0.16877(17) 0.06713(16) 1.000 0.0358(7)
C7 C Uani 0.2745(2) 0.28859(17) -0.03462(15) 1.000 0.0309(6)
C8 C Uani 0.3040(2) 0.20280(18) 0.01033(15) 1.000 0.0322(7)
C9 C Uani 0.2306(2) 0.22005(16) 0.08941(15) 1.000 0.0291(6)
C10 C Uani 0.08552(19) 0.33340(15) 0.27164(13) 1.000 0.0230(5)
C11 C Uani -0.0151(3) 0.32997(17) 0.33610(15) 1.000 0.0304(7)
C12 C Uani 0.0562(3) 0.34467(19) 0.44011(16) 1.000 0.0395(8)
C13 C Uani 0.1997(3) 0.35676(17) 0.44278(15) 1.000 0.0358(7)
C14 C Uani 0.2189(2) 0.35008(16) 0.34032(14) 1.000 0.0284(6)
C15 C Uani 0.0382(2) 0.00654(17) 0.20136(16) 1.000 0.0356(7)
C16 C Uani -0.0640(3) 0.01159(18) 0.26231(18) 1.000 0.0417(8)
C17 C Uani 0.0061(3) 0.04204(19) 0.37052(18) 1.000 0.0460(9)
C18 C Uani 0.1508(3) 0.05568(19) 0.37594(18) 1.000 0.0453(8)
C19 C Uani 0.1718(3) 0.03433(18) 0.27191(18) 1.000 0.0398(8)
B B Uani 0.0588(2) 0.35903(17) 0.16303(15) 1.000 0.0228(6)
Li Li Uani 0.1222(4) 0.4957(3) -0.0165(2) 1.000 0.0322(10)
C20 C Uani 0.5949(4) 0.5193(3) 0.2023(2) 1.000 0.0661(12)
C21 C Uani 0.4923(4) 0.5865(3) 0.2091(2) 1.000 0.0667(11)
C22 C Uani 0.5299(3) 0.7168(3) 0.26529(19) 1.000 0.0530(9)
C23 C Uani 0.6695(3) 0.7808(2) 0.31540(17) 1.000 0.0429(8)
C24 C Uani 0.7704(3) 0.7135(2) 0.30967(17) 1.000 0.0416(8)
C25 C Uani 0.7338(3) 0.5830(2) 0.25276(18) 1.000 0.0513(9)
C26 C Uani 0.5520(3) 0.1943(3) 0.4642(2) 1.000 0.0678(11)
C27 C Uani 0.5738(3) 0.3046(3) 0.4499(2) 1.000 0.0674(10)
C28 C Uani 0.5903(3) 0.3067(3) 0.3555(3) 1.000 0.0753(14)
C29 C Uani 0.5847(3) 0.1925(5) 0.2698(2) 1.000 0.0877(16)
C30 C Uani 0.5618(3) 0.0780(3) 0.2870(2) 1.000 0.0769(11)
C31 C Uani 0.5459(3) 0.0828(3) 0.3841(2) 1.000 0.0704(11)
H1 H Uiso 0.099(2) 0.7544(18) 0.1620(15) 1.000 0.032(5)
H2 H Uiso 0.174(2) 0.7977(19) 0.3627(16) 1.000 0.034(5)
H3 H Uiso 0.152(2) 0.5722(16) 0.3620(15) 1.000 0.027(5)
H4 H Uiso -0.378(2) 0.2698(19) -0.0538(17) 1.000 0.044(6)
H5 H Uiso -0.366(3) 0.063(2) -0.0298(17) 1.000 0.051(6)
H6 H Uiso -0.119(2) 0.118(2) 0.0922(17) 1.000 0.045(6)
H7 H Uiso 0.310(2) 0.3028(18) -0.0939(16) 1.000 0.038(5)
H8 H Uiso 0.364(2) 0.146(2) -0.0069(16) 1.000 0.040(6)
H9 H Uiso 0.227(2) 0.1812(18) 0.1393(15) 1.000 0.034(5)
H11 H Uiso -0.105(2) 0.3164(16) 0.3135(14) 1.000 0.022(5)
H12 H Uiso 0.012(2) 0.3416(19) 0.4932(17) 1.000 0.042(6)
H13 H Uiso 0.273(2) 0.3622(19) 0.4984(17) 1.000 0.043(6)
H14 H Uiso 0.306(2) 0.3558(18) 0.3192(16) 1.000 0.036(6)
H15 H Uiso 0.022(2) -0.0130(17) 0.1289(16) 1.000 0.029(5)
H16 H Uiso -0.158(3) -0.001(2) 0.2352(17) 1.000 0.043(6)
H17 H Uiso -0.036(3) 0.055(2) 0.428(2) 1.000 0.069(8)
H18 H Uiso 0.219(3) 0.081(2) 0.435(2) 1.000 0.062(8)
H19 H Uiso 0.252(3) 0.040(2) 0.2537(18) 1.000 0.045(7)
H20 H Uiso 0.569(3) 0.431(3) 0.164(2) 1.000 0.090(10)
H21 H Uiso 0.404(4) 0.549(3) 0.179(2) 1.000 0.085(10)
H22 H Uiso 0.467(3) 0.762(2) 0.272(2) 1.000 0.063(8)
H23 H Uiso 0.696(2) 0.876(2) 0.3582(17) 1.000 0.047(6)
H24 H Uiso 0.864(3) 0.755(2) 0.3429(18) 1.000 0.049(7)
H25 H Uiso 0.801(3) 0.540(2) 0.2489(19) 1.000 0.056(7)
H26 H Uiso 0.54060 0.19540 0.53250 1.000 0.0810
H27 H Uiso 0.57750 0.38260 0.50820 1.000 0.0810
H28 H Uiso 0.60590 0.38570 0.34650 1.000 0.0910
H29 H Uiso 0.59600 0.19200 0.20160 1.000 0.1050
H30 H Uiso 0.55770 -0.00150 0.23050 1.000 0.0920
H31 H Uiso 0.53010 0.00590 0.39630 1.000 0.0850
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 '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'
Fe Fe 0.3463 0.8444 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 Fe C11 40.53(9) . . . yes
C10 Fe C12 68.60(8) . . . yes
C10 Fe C13 68.77(7) . . . yes
C10 Fe C14 40.55(7) . . . yes
C10 Fe C15 113.36(7) . . . yes
C10 Fe C16 126.55(8) . . . yes
C10 Fe C17 159.36(10) . . . yes
C10 Fe C18 160.30(10) . . . yes
C10 Fe C19 127.42(8) . . . yes
C11 Fe C12 40.63(8) . . . yes
C11 Fe C13 68.01(10) . . . yes
C11 Fe C14 67.57(9) . . . yes
C11 Fe C15 128.28(8) . . . yes
C11 Fe C16 110.21(11) . . . yes
C11 Fe C17 121.37(11) . . . yes
C11 Fe C18 154.53(9) . . . yes
C11 Fe C19 164.58(8) . . . yes
C12 Fe C13 40.21(12) . . . yes
C12 Fe C14 67.76(9) . . . yes
C12 Fe C15 160.93(10) . . . yes
C12 Fe C16 122.56(11) . . . yes
C12 Fe C17 103.54(10) . . . yes
C12 Fe C18 117.28(9) . . . yes
C12 Fe C19 153.87(10) . . . yes
C13 Fe C14 40.65(8) . . . yes
C13 Fe C15 158.84(10) . . . yes
C13 Fe C16 155.97(9) . . . yes
C13 Fe C17 118.27(9) . . . yes
C13 Fe C18 102.95(9) . . . yes
C13 Fe C19 120.45(11) . . . yes
C14 Fe C15 126.95(8) . . . yes
C14 Fe C16 162.76(8) . . . yes
C14 Fe C17 155.79(9) . . . yes
C14 Fe C18 121.85(10) . . . yes
C14 Fe C19 109.54(10) . . . yes
C15 Fe C16 40.00(9) . . . yes
C15 Fe C17 67.71(9) . . . yes
C15 Fe C18 67.76(9) . . . yes
C15 Fe C19 40.39(9) . . . yes
C16 Fe C17 40.59(9) . . . yes
C16 Fe C18 67.94(10) . . . yes
C16 Fe C19 67.75(11) . . . yes
C17 Fe C18 40.33(12) . . . yes
C17 Fe C19 67.80(11) . . . yes
C18 Fe C19 40.30(9) . . . yes
N2 N1 C3 109.08(15) . . . yes
N2 N1 B 123.75(13) . . . yes
C3 N1 B 127.13(15) . . . yes
N1 N2 C1 105.79(14) . . . yes
N1 N2 Li 118.92(15) . . . yes
N1 N2 Li 117.70(15) . . 2_565 yes
C1 N2 Li 122.20(16) . . . yes
C1 N2 Li 114.74(16) . . 2_565 yes
Li N2 Li 75.53(15) . . 2_565 yes
N4 N3 C6 108.81(15) . . . yes
N4 N3 B 125.78(15) . . . yes
C6 N3 B 125.32(16) . . . yes
N3 N4 C4 105.78(16) . . . yes
N3 N4 Li 126.70(17) . . 2_565 yes
C4 N4 Li 124.26(17) . . 2_565 yes
N6 N5 C9 109.08(15) . . . yes
N6 N5 B 122.85(15) . . . yes
C9 N5 B 127.93(15) . . . yes
N5 N6 C7 105.89(15) . . . yes
N5 N6 Li 126.63(15) . . . yes
C7 N6 Li 127.38(16) . . . yes
N2 C1 C2 111.37(18) . . . yes
C1 C2 C3 104.75(17) . . . no
N1 C3 C2 109.00(16) . . . yes
N4 C4 C5 111.61(18) . . . yes
C4 C5 C6 104.21(19) . . . no
N3 C6 C5 109.59(19) . . . yes
N6 C7 C8 111.58(17) . . . yes
C7 C8 C9 104.40(18) . . . no
N5 C9 C8 109.05(17) . . . yes
Fe C10 C11 68.39(12) . . . yes
Fe C10 C14 68.20(11) . . . yes
Fe C10 B 141.85(13) . . . yes
C11 C10 C14 105.29(16) . . . no
C11 C10 B 124.69(17) . . . yes
C14 C10 B 127.34(17) . . . yes
Fe C11 C10 71.08(13) . . . yes
Fe C11 C12 68.99(14) . . . yes
C10 C11 C12 109.0(2) . . . no
Fe C12 C11 70.38(13) . . . yes
Fe C12 C13 69.86(13) . . . yes
C11 C12 C13 108.4(2) . . . no
Fe C13 C12 69.92(13) . . . yes
Fe C13 C14 70.21(11) . . . yes
C12 C13 C14 107.82(19) . . . no
Fe C14 C10 71.25(11) . . . yes
Fe C14 C13 69.13(12) . . . yes
C10 C14 C13 109.47(19) . . . no
Fe C15 C16 69.60(12) . . . yes
Fe C15 C19 69.40(13) . . . yes
C16 C15 C19 108.0(2) . . . no
Fe C16 C15 70.39(14) . . . yes
Fe C16 C17 69.10(14) . . . yes
C15 C16 C17 107.8(2) . . . no
Fe C17 C16 70.30(14) . . . yes
Fe C17 C18 69.95(14) . . . yes
C16 C17 C18 108.1(2) . . . no
Fe C18 C17 69.72(15) . . . yes
Fe C18 C19 70.32(14) . . . yes
C17 C18 C19 108.2(2) . . . no
Fe C19 C15 70.21(14) . . . yes
Fe C19 C18 69.37(15) . . . yes
C15 C19 C18 107.8(2) . . . no
C2 C1 H1 129.1(12) . . . no
N2 C1 H1 119.5(12) . . . no
C1 C2 H2 128.4(13) . . . no
C3 C2 H2 126.9(13) . . . no
N1 C3 H3 120.1(12) . . . no
C2 C3 H3 130.9(12) . . . no
N4 C4 H4 120.3(14) . . . no
C5 C4 H4 128.0(14) . . . no
C4 C5 H5 127.2(16) . . . no
C6 C5 H5 128.6(16) . . . no
C5 C6 H6 131.3(14) . . . no
N3 C6 H6 119.1(14) . . . no
N6 C7 H7 121.4(13) . . . no
C8 C7 H7 127.0(13) . . . no
C7 C8 H8 129.0(13) . . . no
C9 C8 H8 126.6(13) . . . no
C8 C9 H9 129.6(13) . . . no
N5 C9 H9 121.3(13) . . . no
C12 C11 H11 125.8(12) . . . no
C10 C11 H11 125.0(12) . . . no
Fe C11 H11 123.2(13) . . . no
C11 C12 H12 123.9(13) . . . no
C13 C12 H12 127.6(13) . . . no
Fe C12 H12 122.9(15) . . . no
Fe C13 H13 121.9(14) . . . no
C12 C13 H13 128.8(13) . . . no
C14 C13 H13 123.2(13) . . . no
C10 C14 H14 124.4(12) . . . no
C13 C14 H14 126.2(12) . . . no
Fe C14 H14 126.1(13) . . . no
Fe C15 H15 127.7(13) . . . no
C19 C15 H15 125.6(13) . . . no
C16 C15 H15 126.4(13) . . . no
C17 C16 H16 127.6(14) . . . no
C15 C16 H16 124.5(14) . . . no
Fe C16 H16 124.9(15) . . . no
Fe C17 H17 122.9(16) . . . no
C16 C17 H17 125.6(18) . . . no
C18 C17 H17 126.2(18) . . . no
C19 C18 H18 124.9(19) . . . no
Fe C18 H18 121.0(17) . . . no
C17 C18 H18 126.6(19) . . . no
Fe C19 H19 124.0(16) . . . no
C15 C19 H19 125.3(15) . . . no
C18 C19 H19 126.8(15) . . . no
C21 C20 C25 120.1(3) . . . no
C20 C21 C22 119.7(3) . . . no
C21 C22 C23 120.1(3) . . . no
C22 C23 C24 119.9(2) . . . no
C23 C24 C25 120.4(3) . . . no
C20 C25 C24 119.8(3) . . . no
C21 C20 H20 119.5(19) . . . no
C25 C20 H20 120.4(19) . . . no
C22 C21 H21 118(2) . . . no
C20 C21 H21 122(2) . . . no
C21 C22 H22 121.9(18) . . . no
C23 C22 H22 118.0(17) . . . no
C22 C23 H23 119.7(12) . . . no
C24 C23 H23 120.4(12) . . . no
C25 C24 H24 118.8(16) . . . no
C23 C24 H24 120.8(16) . . . no
C24 C25 H25 119.6(17) . . . no
C20 C25 H25 120.7(17) . . . no
C27 C26 C31 121.1(3) . . . no
C26 C27 C28 121.1(3) . . . no
C27 C28 C29 119.6(4) . . . no
C28 C29 C30 118.2(3) . . . no
C29 C30 C31 119.1(3) . . . no
C26 C31 C30 120.9(3) . . . no
C27 C26 H26 119.41 . . . no
C31 C26 H26 119.44 . . . no
C26 C27 H27 119.46 . . . no
C28 C27 H27 119.49 . . . no
C29 C28 H28 120.17 . . . no
C27 C28 H28 120.18 . . . no
C28 C29 H29 120.89 . . . no
C30 C29 H29 120.95 . . . no
C29 C30 H30 120.42 . . . no
C31 C30 H30 120.50 . . . no
C30 C31 H31 119.60 . . . no
C26 C31 H31 119.48 . . . no
N1 B N5 109.30(15) . . . yes
N3 B C10 111.40(15) . . . yes
N1 B C10 105.87(14) . . . yes
N3 B N5 108.71(13) . . . yes
N1 B N3 109.36(15) . . . yes
N5 B C10 112.13(15) . . . yes
N2 Li N4 102.64(16) . . 2_565 yes
N4 Li N6 144.2(2) 2_565 . . yes
N2 Li N4 92.90(15) 2_565 . 2_565 yes
N2 Li N6 113.55(17) 2_565 . . yes
N2 Li N6 93.97(14) . . . yes
N2 Li N2 104.47(19) . . 2_565 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe C10 2.0833(18) . . yes
Fe C11 2.047(3) . . yes
Fe C12 2.029(2) . . yes
Fe C13 2.028(2) . . yes
Fe C14 2.043(2) . . yes
Fe C15 2.054(2) . . yes
Fe C16 2.044(2) . . yes
Fe C17 2.028(2) . . yes
Fe C18 2.031(2) . . yes
Fe C19 2.043(3) . . yes
N1 N2 1.375(2) . . yes
N1 C3 1.344(2) . . yes
N1 B 1.565(3) . . yes
N2 C1 1.341(2) . . yes
N2 Li 2.081(3) . . yes
N2 Li 2.067(4) . 2_565 yes
N3 N4 1.362(2) . . yes
N3 C6 1.346(3) . . yes
N3 B 1.564(3) . . yes
N4 C4 1.336(3) . . yes
N4 Li 2.007(4) . 2_565 yes
N5 N6 1.371(2) . . yes
N5 C9 1.351(3) . . yes
N5 B 1.554(2) . . yes
N6 C7 1.328(3) . . yes
N6 Li 2.007(4) . . yes
C1 C2 1.374(3) . . no
C2 C3 1.377(3) . . no
C4 C5 1.375(3) . . no
C5 C6 1.362(3) . . no
C7 C8 1.387(3) . . no
C8 C9 1.367(3) . . no
C10 C11 1.431(3) . . no
C10 C14 1.430(3) . . no
C10 B 1.602(3) . . yes
C11 C12 1.416(3) . . no
C12 C13 1.395(4) . . no
C13 C14 1.414(3) . . no
C15 C16 1.402(3) . . no
C15 C19 1.414(3) . . no
C16 C17 1.412(3) . . no
C17 C18 1.399(4) . . no
C18 C19 1.404(3) . . no
C1 H1 0.94(2) . . no
C2 H2 0.94(2) . . no
C3 H3 0.948(19) . . no
C4 H4 0.97(2) . . no
C5 H5 0.94(3) . . no
C6 H6 0.93(2) . . no
C7 H7 0.98(2) . . no
C8 H8 0.95(2) . . no
C9 H9 0.94(2) . . no
C11 H11 0.86(2) . . no
C12 H12 0.91(2) . . no
C13 H13 0.94(2) . . no
C14 H14 0.95(2) . . no
C15 H15 0.91(2) . . no
C16 H16 0.91(3) . . no
C17 H17 0.92(3) . . no
C18 H18 0.88(3) . . no
C19 H19 0.87(3) . . no
C20 C21 1.379(6) . . no
C20 C25 1.370(5) . . no
C21 C22 1.364(5) . . no
C22 C23 1.375(4) . . no
C23 C24 1.366(4) . . no
C24 C25 1.367(3) . . no
C20 H20 0.92(3) . . no
C21 H21 0.86(4) . . no
C22 H22 0.88(3) . . no
C23 H23 1.00(2) . . no
C24 H24 0.92(3) . . no
C25 H25 0.90(3) . . no
C26 C27 1.340(5) . . no
C26 C31 1.336(4) . . no
C27 C28 1.329(5) . . no
C28 C29 1.394(5) . . no
C29 C30 1.407(7) . . no
C30 C31 1.339(4) . . no
C26 H26 0.9503 . . no
C27 H27 0.9507 . . no
C28 H28 0.9509 . . no
C29 H29 0.9509 . . no
C30 H30 0.9493 . . no
C31 H31 0.9500 . . no
