#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:38:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179149 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/10/4311024.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_4311024
loop_
_publ_author_name
'Nathan A. Eckert'
'Jeremy M. Smith'
'Rene J. Lachicotte'
'Patrick L. Holland'
_publ_section_title
;
 Low-Coordinate Iron(II) Amido Complexes of β-Diketiminates: Synthesis,
 Structure, and Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3306
_journal_page_last               3321
_journal_paper_doi               10.1021/ic035483x
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C37 H60 Cl Fe Li N2 O2'
_chemical_formula_weight         663.11
_chemical_name_common            holne53
_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                94.699(2)
_cell_angle_beta                 106.3540(10)
_cell_angle_gamma                112.8190(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5511(10)
_cell_length_b                   11.8987(10)
_cell_length_c                   16.4896(14)
_cell_measurement_reflns_used    8764
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      1.90
_cell_volume                     1957.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.901
_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  0.0114
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12473
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.244
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         8764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0492
_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)+(0.0793P)²+1.1289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                7604
_reflns_number_total             8764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035483xsi20031224_095602_06.cif
_cod_data_source_block           L(Me)Fe(OtBu)(Cl)Li(Et2O)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'na' 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 
;
_cod_database_code               4311024
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 0.29812(3) -0.81847(3) 0.722535(18) 0.02907(10) Uani 1 1 d . . .
Cl1 Cl 0.32958(6) -0.78615(5) 0.58281(3) 0.04163(14) Uani 1 1 d . . .
N11 N 0.21874(16) -1.00619(15) 0.70945(10) 0.0276(3) Uani 1 1 d . . .
N21 N 0.11893(16) -0.81487(15) 0.70851(11) 0.0290(3) Uani 1 1 d . . .
C11 C 0.0501(2) -1.21045(19) 0.61604(15) 0.0384(5) Uani 1 1 d . . .
H11A H 0.0526 -1.2526 0.6633 0.058 Uiso 1 1 calc R . .
H11B H 0.1076 -1.2217 0.5872 0.058 Uiso 1 1 calc R . .
H11C H -0.0397 -1.2446 0.5759 0.058 Uiso 1 1 calc R . .
C21 C 0.0973(2) -1.07222(18) 0.65042(12) 0.0295(4) Uani 1 1 d . . .
C31 C 0.0072(2) -1.02160(19) 0.61691(13) 0.0313(4) Uani 1 1 d . . .
H31A H -0.0655 -1.0714 0.5677 0.038 Uiso 1 1 calc R . .
C41 C 0.01220(19) -0.90553(19) 0.64786(13) 0.0304(4) Uani 1 1 d . . .
C51 C -0.1125(2) -0.8866(2) 0.60767(16) 0.0430(5) Uani 1 1 d . . .
H51A H -0.1365 -0.8547 0.6526 0.065 Uiso 1 1 calc R . .
H51B H -0.1845 -0.9649 0.5741 0.065 Uiso 1 1 calc R . .
H51C H -0.0955 -0.8281 0.5708 0.065 Uiso 1 1 calc R . .
C12 C 0.29625(19) -1.06908(18) 0.75011(13) 0.0290(4) Uani 1 1 d . . .
C22 C 0.3795(2) -1.09640(19) 0.71209(14) 0.0339(4) Uani 1 1 d . . .
C32 C 0.4588(2) -1.1507(2) 0.75618(16) 0.0406(5) Uani 1 1 d . . .
H32A H 0.5154 -1.1677 0.7320 0.049 Uiso 1 1 calc R . .
C42 C 0.4548(3) -1.1798(2) 0.83510(16) 0.0466(6) Uani 1 1 d . . .
H42A H 0.5068 -1.2178 0.8630 0.056 Uiso 1 1 calc R . .
C52 C 0.3732(3) -1.1521(2) 0.87218(15) 0.0435(5) Uani 1 1 d . . .
H52A H 0.3712 -1.1712 0.9255 0.052 Uiso 1 1 calc R . .
C62 C 0.2934(2) -1.09594(19) 0.83152(13) 0.0337(4) Uani 1 1 d . . .
C72 C 0.3891(2) -1.0652(2) 0.62635(15) 0.0390(5) Uani 1 1 d . . .
H72A H 0.3216 -1.0350 0.6025 0.047 Uiso 1 1 calc R . .
C82 C 0.5261(3) -0.9601(3) 0.6404(2) 0.0616(8) Uani 1 1 d . . .
H82A H 0.5434 -0.8910 0.6836 0.092 Uiso 1 1 calc R . .
H82B H 0.5274 -0.9337 0.5870 0.092 Uiso 1 1 calc R . .
H82C H 0.5936 -0.9896 0.6593 0.092 Uiso 1 1 calc R . .
C92 C 0.3609(3) -1.1796(3) 0.56029(17) 0.0521(6) Uani 1 1 d . . .
H92A H 0.2771 -1.2464 0.5552 0.078 Uiso 1 1 calc R . .
H92B H 0.4310 -1.2059 0.5794 0.078 Uiso 1 1 calc R . .
H92C H 0.3570 -1.1582 0.5050 0.078 Uiso 1 1 calc R . .
C102 C 0.2075(2) -1.0630(2) 0.87522(14) 0.0395(5) Uani 1 1 d . . .
H10A H 0.2056 -0.9861 0.8592 0.047 Uiso 1 1 calc R . .
C112 C 0.0636(3) -1.1617(3) 0.8426(2) 0.0626(8) Uani 1 1 d . . .
H11D H 0.0133 -1.1376 0.8721 0.094 Uiso 1 1 calc R . .
H11E H 0.0614 -1.2404 0.8536 0.094 Uiso 1 1 calc R . .
H11F H 0.0252 -1.1695 0.7815 0.094 Uiso 1 1 calc R . .
C122 C 0.2651(4) -1.0354(4) 0.97325(18) 0.0732(10) Uani 1 1 d . . .
H12A H 0.3571 -0.9758 0.9923 0.110 Uiso 1 1 calc R . .
H12B H 0.2590 -1.1111 0.9921 0.110 Uiso 1 1 calc R . .
H12C H 0.2158 -1.0019 0.9974 0.110 Uiso 1 1 calc R . .
C13 C 0.1077(2) -0.71131(19) 0.75169(13) 0.0326(4) Uani 1 1 d . . .
C23 C 0.1462(2) -0.5968(2) 0.72428(14) 0.0372(5) Uani 1 1 d . . .
C33 C 0.1487(3) -0.4942(2) 0.77323(17) 0.0505(6) Uani 1 1 d . . .
H33A H 0.1765 -0.4178 0.7568 0.061 Uiso 1 1 calc R . .
C43 C 0.1109(3) -0.5033(3) 0.84548(19) 0.0606(8) Uani 1 1 d . . .
H43A H 0.1128 -0.4339 0.8772 0.073 Uiso 1 1 calc R . .
C53 C 0.0702(3) -0.6166(3) 0.87048(18) 0.0569(7) Uani 1 1 d . . .
H53A H 0.0433 -0.6228 0.9187 0.068 Uiso 1 1 calc R . .
C63 C 0.0685(2) -0.7216(2) 0.82511(15) 0.0410(5) Uani 1 1 d . . .
C73 C 0.1854(2) -0.5831(2) 0.64434(15) 0.0386(5) Uani 1 1 d . . .
H73A H 0.1721 -0.6653 0.6165 0.046 Uiso 1 1 calc R . .
C83 C 0.3328(3) -0.4935(3) 0.6680(2) 0.0550(7) Uani 1 1 d . . .
H83A H 0.3865 -0.5194 0.7111 0.083 Uiso 1 1 calc R . .
H83B H 0.3465 -0.4105 0.6903 0.083 Uiso 1 1 calc R . .
H83C H 0.3581 -0.4942 0.6173 0.083 Uiso 1 1 calc R . .
C93 C 0.0979(3) -0.5382(3) 0.57924(17) 0.0512(6) Uani 1 1 d . . .
H93A H 0.0054 -0.5936 0.5660 0.077 Uiso 1 1 calc R . .
H93B H 0.1196 -0.5377 0.5272 0.077 Uiso 1 1 calc R . .
H93C H 0.1139 -0.4554 0.6039 0.077 Uiso 1 1 calc R . .
C103 C 0.0247(3) -0.8438(3) 0.85585(17) 0.0493(6) Uani 1 1 d . . .
H10B H 0.0530 -0.8985 0.8269 0.059 Uiso 1 1 calc R . .
C113 C 0.0898(3) -0.8256(3) 0.95274(19) 0.0643(8) Uani 1 1 d . . .
H11G H 0.1851 -0.7851 0.9680 0.096 Uiso 1 1 calc R . .
H11H H 0.0641 -0.9053 0.9685 0.096 Uiso 1 1 calc R . .
H11I H 0.0612 -0.7747 0.9830 0.096 Uiso 1 1 calc R . .
C123 C -0.1260(4) -0.9105(4) 0.8313(3) 0.0901(13) Uani 1 1 d . . .
H12D H -0.1666 -0.9317 0.7694 0.135 Uiso 1 1 calc R . .
H12E H -0.1575 -0.8567 0.8555 0.135 Uiso 1 1 calc R . .
H12F H -0.1493 -0.9853 0.8536 0.135 Uiso 1 1 calc R . .
O14 O 0.47534(15) -0.68797(14) 0.77980(10) 0.0401(4) Uani 1 1 d . . .
C14 C 0.5442(2) -0.6492(2) 0.87074(16) 0.0470(6) Uani 1 1 d . . .
C24 C 0.4455(4) -0.6855(5) 0.9176(2) 0.119(2) Uani 1 1 d . . .
H24A H 0.3899 -0.6422 0.9038 0.178 Uiso 1 1 calc R . .
H24B H 0.4925 -0.6634 0.9789 0.178 Uiso 1 1 calc R . .
H24C H 0.3909 -0.7739 0.9001 0.178 Uiso 1 1 calc R . .
C34 C 0.6283(5) -0.5110(3) 0.8929(3) 0.1121(18) Uani 1 1 d . . .
H34A H 0.5719 -0.4690 0.8774 0.168 Uiso 1 1 calc R . .
H34B H 0.6897 -0.4911 0.8616 0.168 Uiso 1 1 calc R . .
H34C H 0.6773 -0.4845 0.9540 0.168 Uiso 1 1 calc R . .
C44 C 0.6311(5) -0.7180(5) 0.8952(3) 0.1029(15) Uani 1 1 d . . .
H44A H 0.7060 -0.6842 0.8757 0.154 Uiso 1 1 calc R . .
H44B H 0.5797 -0.8051 0.8684 0.154 Uiso 1 1 calc R . .
H44C H 0.6627 -0.7082 0.9569 0.154 Uiso 1 1 calc R . .
Li1 Li 0.5166(4) -0.6342(5) 0.6855(3) 0.0573(12) Uani 1 1 d . . .
O15 O 0.6595(2) -0.4983(3) 0.6687(3) 0.1170(13) Uani 1 1 d . . .
C15 C 0.6829(5) -0.2964(5) 0.6455(5) 0.136(2) Uani 1 1 d . . .
H15A H 0.6514 -0.2538 0.6798 0.203 Uiso 1 1 calc R . .
H15B H 0.6352 -0.3078 0.5852 0.203 Uiso 1 1 calc R . .
H15C H 0.7767 -0.2476 0.6574 0.203 Uiso 1 1 calc R . .
C25 C 0.6673(8) -0.3831(9) 0.6607(13) 0.520(17) Uani 1 1 d . . .
H25A H 0.5728 -0.4084 0.6500 0.624 Uiso 1 1 calc R . .
H25B H 0.7073 -0.3490 0.7226 0.624 Uiso 1 1 calc R . .
C35 C 0.7810(4) -0.5043(4) 0.6719(4) 0.0946(13) Uani 1 1 d . . .
H35A H 0.8537 -0.4430 0.7212 0.114 Uiso 1 1 calc R . .
H35B H 0.8004 -0.4851 0.6198 0.114 Uiso 1 1 calc R . .
C45 C 0.7707(4) -0.6283(4) 0.6793(3) 0.0981(15) Uani 1 1 d . . .
H45A H 0.8514 -0.6330 0.6781 0.147 Uiso 1 1 calc R . .
H45B H 0.6962 -0.6891 0.6319 0.147 Uiso 1 1 calc R . .
H45C H 0.7579 -0.6448 0.7329 0.147 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 0.0000 0.0000 '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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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'
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
O14 Fe1 N11 133.00(7) . . ?
O14 Fe1 N21 129.07(7) . . ?
N11 Fe1 N21 92.13(7) . . ?
O14 Fe1 Cl1 88.36(5) . . ?
N11 Fe1 Cl1 104.26(5) . . ?
N21 Fe1 Cl1 103.87(5) . . ?
O14 Fe1 Li1 38.92(11) . . ?
N11 Fe1 Li1 135.80(12) . . ?
N21 Fe1 Li1 125.55(12) . . ?
Cl1 Fe1 Li1 49.68(10) . . ?
Li1 Cl1 Fe1 74.76(12) . . ?
C21 N11 C12 119.98(16) . . ?
C21 N11 Fe1 117.02(13) . . ?
C12 N11 Fe1 122.17(12) . . ?
C41 N21 C13 120.38(17) . . ?
C41 N21 Fe1 116.49(14) . . ?
C13 N21 Fe1 122.51(13) . . ?
N11 C21 C31 123.87(18) . . ?
N11 C21 C11 119.78(18) . . ?
C31 C21 C11 116.34(18) . . ?
C21 C31 C41 128.54(18) . . ?
N21 C41 C31 123.50(18) . . ?
N21 C41 C51 120.40(19) . . ?
C31 C41 C51 116.10(18) . . ?
C22 C12 C62 120.42(19) . . ?
C22 C12 N11 120.67(18) . . ?
C62 C12 N11 118.79(18) . . ?
C32 C22 C12 118.7(2) . . ?
C32 C22 C72 119.0(2) . . ?
C12 C22 C72 122.19(19) . . ?
C42 C32 C22 121.4(2) . . ?
C52 C42 C32 119.4(2) . . ?
C42 C52 C62 121.5(2) . . ?
C52 C62 C12 118.5(2) . . ?
C52 C62 C102 120.3(2) . . ?
C12 C62 C102 121.23(19) . . ?
C22 C72 C82 110.0(2) . . ?
C22 C72 C92 112.37(19) . . ?
C82 C72 C92 110.8(2) . . ?
C122 C102 C112 110.8(2) . . ?
C122 C102 C62 113.0(2) . . ?
C112 C102 C62 112.3(2) . . ?
C63 C13 C23 120.3(2) . . ?
C63 C13 N21 119.60(19) . . ?
C23 C13 N21 119.91(19) . . ?
C33 C23 C13 118.6(2) . . ?
C33 C23 C73 119.5(2) . . ?
C13 C23 C73 121.8(2) . . ?
C43 C33 C23 121.4(2) . . ?
C33 C43 C53 119.5(2) . . ?
C43 C53 C63 121.6(3) . . ?
C53 C63 C13 118.6(2) . . ?
C53 C63 C103 119.7(2) . . ?
C13 C63 C103 121.8(2) . . ?
C23 C73 C83 111.0(2) . . ?
C23 C73 C93 111.4(2) . . ?
C83 C73 C93 110.0(2) . . ?
C123 C103 C113 109.5(2) . . ?
C123 C103 C63 112.0(3) . . ?
C113 C103 C63 112.4(2) . . ?
C14 O14 Li1 133.7(2) . . ?
C14 O14 Fe1 126.11(15) . . ?
Li1 O14 Fe1 100.13(16) . . ?
O14 C14 C34 108.9(2) . . ?
O14 C14 C24 109.8(2) . . ?
C34 C14 C24 111.7(4) . . ?
O14 C14 C44 108.1(2) . . ?
C34 C14 C44 110.5(3) . . ?
C24 C14 C44 107.8(4) . . ?
O14 Li1 O15 135.6(3) . . ?
O14 Li1 Cl1 96.23(18) . . ?
O15 Li1 Cl1 128.2(3) . . ?
O14 Li1 Fe1 40.95(10) . . ?
O15 Li1 Fe1 173.7(3) . . ?
Cl1 Li1 Fe1 55.56(9) . . ?
C25 O15 C35 110.6(3) . . ?
C25 O15 Li1 127.5(4) . . ?
C35 O15 Li1 121.6(3) . . ?
C15 C25 O15 168.2(17) . . ?
O15 C35 C45 110.1(3) . . ?
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
Fe1 O14 1.9233(15) . ?
Fe1 N11 2.0242(16) . ?
Fe1 N21 2.0347(17) . ?
Fe1 Cl1 2.4691(6) . ?
Fe1 Li1 2.889(4) . ?
Cl1 Li1 2.283(5) . ?
N11 C21 1.336(3) . ?
N11 C12 1.440(3) . ?
N21 C41 1.335(3) . ?
N21 C13 1.440(3) . ?
C11 C21 1.517(3) . ?
C21 C31 1.403(3) . ?
C31 C41 1.406(3) . ?
C41 C51 1.518(3) . ?
C12 C22 1.404(3) . ?
C12 C62 1.411(3) . ?
C22 C32 1.394(3) . ?
C22 C72 1.514(3) . ?
C32 C42 1.382(4) . ?
C42 C52 1.381(4) . ?
C52 C62 1.395(3) . ?
C62 C102 1.522(3) . ?
C72 C82 1.527(3) . ?
C72 C92 1.536(3) . ?
C102 C122 1.517(3) . ?
C102 C112 1.519(4) . ?
C13 C63 1.406(3) . ?
C13 C23 1.415(3) . ?
C23 C33 1.394(3) . ?
C23 C73 1.511(3) . ?
C33 C43 1.378(4) . ?
C43 C53 1.385(4) . ?
C53 C63 1.393(4) . ?
C63 C103 1.523(3) . ?
C73 C83 1.529(3) . ?
C73 C93 1.537(3) . ?
C103 C123 1.518(4) . ?
C103 C113 1.518(4) . ?
O14 C14 1.423(3) . ?
O14 Li1 1.843(5) . ?
C14 C34 1.497(4) . ?
C14 C24 1.501(5) . ?
C14 C44 1.518(5) . ?
Li1 O15 1.918(5) . ?
O15 C25 1.357(7) . ?
O15 C35 1.420(5) . ?
C15 C25 1.041(7) . ?
C35 C45 1.452(6) . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O14 Fe1 Cl1 Li1 -4.81(15) . . . . ?
N11 Fe1 Cl1 Li1 -138.97(15) . . . . ?
N21 Fe1 Cl1 Li1 125.16(15) . . . . ?
O14 Fe1 N11 C21 -166.60(13) . . . . ?
N21 Fe1 N11 C21 39.62(15) . . . . ?
Cl1 Fe1 N11 C21 -65.26(14) . . . . ?
Li1 Fe1 N11 C21 -111.1(2) . . . . ?
O14 Fe1 N11 C12 2.93(19) . . . . ?
N21 Fe1 N11 C12 -150.85(15) . . . . ?
Cl1 Fe1 N11 C12 104.26(14) . . . . ?
Li1 Fe1 N11 C12 58.4(2) . . . . ?
O14 Fe1 N21 C41 163.24(13) . . . . ?
N11 Fe1 N21 C41 -41.36(15) . . . . ?
Cl1 Fe1 N21 C41 63.89(14) . . . . ?
Li1 Fe1 N21 C41 113.90(18) . . . . ?
O14 Fe1 N21 C13 -7.77(19) . . . . ?
N11 Fe1 N21 C13 147.64(15) . . . . ?
Cl1 Fe1 N21 C13 -107.11(15) . . . . ?
Li1 Fe1 N21 C13 -57.1(2) . . . . ?
C12 N11 C21 C31 170.28(18) . . . . ?
Fe1 N11 C21 C31 -20.0(3) . . . . ?
C12 N11 C21 C11 -9.6(3) . . . . ?
Fe1 N11 C21 C11 160.16(15) . . . . ?
N11 C21 C31 C41 -13.4(3) . . . . ?
C11 C21 C31 C41 166.5(2) . . . . ?
C13 N21 C41 C31 -165.29(19) . . . . ?
Fe1 N21 C41 C31 23.5(2) . . . . ?
C13 N21 C41 C51 15.2(3) . . . . ?
Fe1 N21 C41 C51 -156.06(16) . . . . ?
C21 C31 C41 N21 11.2(3) . . . . ?
C21 C31 C41 C51 -169.3(2) . . . . ?
C21 N11 C12 C22 87.5(2) . . . . ?
Fe1 N11 C12 C22 -81.7(2) . . . . ?
C21 N11 C12 C62 -96.3(2) . . . . ?
Fe1 N11 C12 C62 94.44(19) . . . . ?
C62 C12 C22 C32 0.2(3) . . . . ?
N11 C12 C22 C32 176.25(19) . . . . ?
C62 C12 C22 C72 -177.91(19) . . . . ?
N11 C12 C22 C72 -1.8(3) . . . . ?
C12 C22 C32 C42 1.2(3) . . . . ?
C72 C22 C32 C42 179.3(2) . . . . ?
C22 C32 C42 C52 -1.5(4) . . . . ?
C32 C42 C52 C62 0.5(4) . . . . ?
C42 C52 C62 C12 0.8(3) . . . . ?
C42 C52 C62 C102 -178.2(2) . . . . ?
C22 C12 C62 C52 -1.2(3) . . . . ?
N11 C12 C62 C52 -177.31(19) . . . . ?
C22 C12 C62 C102 177.90(19) . . . . ?
N11 C12 C62 C102 1.8(3) . . . . ?
C32 C22 C72 C82 -67.5(3) . . . . ?
C12 C22 C72 C82 110.5(2) . . . . ?
C32 C22 C72 C92 56.4(3) . . . . ?
C12 C22 C72 C92 -125.5(2) . . . . ?
C52 C62 C102 C122 28.6(3) . . . . ?
C12 C62 C102 C122 -150.4(3) . . . . ?
C52 C62 C102 C112 -97.6(3) . . . . ?
C12 C62 C102 C112 83.3(3) . . . . ?
C41 N21 C13 C63 86.3(2) . . . . ?
Fe1 N21 C13 C63 -103.0(2) . . . . ?
C41 N21 C13 C23 -98.6(2) . . . . ?
Fe1 N21 C13 C23 72.0(2) . . . . ?
C63 C13 C23 C33 2.2(3) . . . . ?
N21 C13 C23 C33 -172.8(2) . . . . ?
C63 C13 C23 C73 -178.3(2) . . . . ?
N21 C13 C23 C73 6.7(3) . . . . ?
C13 C23 C33 C43 -2.0(4) . . . . ?
C73 C23 C33 C43 178.6(3) . . . . ?
C23 C33 C43 C53 0.3(5) . . . . ?
C33 C43 C53 C63 1.1(5) . . . . ?
C43 C53 C63 C13 -0.8(4) . . . . ?
C43 C53 C63 C103 179.1(3) . . . . ?
C23 C13 C63 C53 -0.9(3) . . . . ?
N21 C13 C63 C53 174.2(2) . . . . ?
C23 C13 C63 C103 179.2(2) . . . . ?
N21 C13 C63 C103 -5.8(3) . . . . ?
C33 C23 C73 C83 65.2(3) . . . . ?
C13 C23 C73 C83 -114.2(2) . . . . ?
C33 C23 C73 C93 -57.7(3) . . . . ?
C13 C23 C73 C93 122.8(2) . . . . ?
C53 C63 C103 C123 77.4(4) . . . . ?
C13 C63 C103 C123 -102.7(3) . . . . ?
C53 C63 C103 C113 -46.5(3) . . . . ?
C13 C63 C103 C113 133.5(3) . . . . ?
N11 Fe1 O14 C14 -67.7(2) . . . . ?
N21 Fe1 O14 C14 77.6(2) . . . . ?
Cl1 Fe1 O14 C14 -175.78(19) . . . . ?
Li1 Fe1 O14 C14 178.4(3) . . . . ?
N11 Fe1 O14 Li1 113.9(2) . . . . ?
N21 Fe1 O14 Li1 -100.7(2) . . . . ?
Cl1 Fe1 O14 Li1 5.84(19) . . . . ?
Li1 O14 C14 C34 32.8(5) . . . . ?
Fe1 O14 C14 C34 -145.0(3) . . . . ?
Li1 O14 C14 C24 155.3(4) . . . . ?
Fe1 O14 C14 C24 -22.5(4) . . . . ?
Li1 O14 C14 C44 -87.3(4) . . . . ?
Fe1 O14 C14 C44 94.9(3) . . . . ?
C14 O14 Li1 O15 -6.0(6) . . . . ?
Fe1 O14 Li1 O15 172.2(4) . . . . ?
C14 O14 Li1 Cl1 175.5(2) . . . . ?
Fe1 O14 Li1 Cl1 -6.4(2) . . . . ?
C14 O14 Li1 Fe1 -178.2(3) . . . . ?
Fe1 Cl1 Li1 O14 5.05(16) . . . . ?
Fe1 Cl1 Li1 O15 -173.7(4) . . . . ?
N11 Fe1 Li1 O14 -106.49(18) . . . . ?
N21 Fe1 Li1 O14 110.38(16) . . . . ?
Cl1 Fe1 Li1 O14 -172.3(2) . . . . ?
O14 Fe1 Li1 O15 -59(2) . . . . ?
N11 Fe1 Li1 O15 -166(2) . . . . ?
N21 Fe1 Li1 O15 51(3) . . . . ?
Cl1 Fe1 Li1 O15 128(3) . . . . ?
O14 Fe1 Li1 Cl1 172.3(2) . . . . ?
N11 Fe1 Li1 Cl1 65.85(17) . . . . ?
N21 Fe1 Li1 Cl1 -77.29(15) . . . . ?
O14 Li1 O15 C25 -90.0(12) . . . . ?
Cl1 Li1 O15 C25 88.2(12) . . . . ?
Fe1 Li1 O15 C25 -36(3) . . . . ?
O14 Li1 O15 C35 83.4(6) . . . . ?
Cl1 Li1 O15 C35 -98.4(5) . . . . ?
Fe1 Li1 O15 C35 137(2) . . . . ?
C35 O15 C25 C15 42(8) . . . . ?
Li1 O15 C25 C15 -144(7) . . . . ?
C25 O15 C35 C45 -179.3(10) . . . . ?
Li1 O15 C35 C45 6.3(6) . . . . ?
