#------------------------------------------------------------------------------
#$Date: 2022-11-11 05:03:50 +0200 (Fri, 11 Nov 2022) $
#$Revision: 279230 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/42/2244216.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2244216
loop_
_publ_author_name
'Fuss, Friederike'
'Thiele, Günther'
_publ_section_title
;
 [Li₆(C₂N₂H₈)~11.5~][Fe₄Se₈]: the first lithium-containing
 chalcogenidotetraferrate synthesized in solution
;
_journal_coeditor_code           JQ2021
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205698902201060X
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '[Li6 (C2 H8 N2)11.5] [Fe4 Se8]'
_chemical_formula_moiety         'C23 H92 Fe4 Li6 N23 Se8'
_chemical_formula_sum            'C23 H92 Fe4 Li6 N23 Se8'
_chemical_formula_weight         1587.91
_chemical_name_systematic
;
Poly[[tricosa(μ-ethylenediamine)dodecalithium]
bis[octaselenidotetraferrate(II/III)]]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                92.885(8)
_cell_angle_beta                 92.383(7)
_cell_angle_gamma                103.510(7)
_cell_formula_units_Z            2
_cell_length_a                   11.495(2)
_cell_length_b                   11.665(3)
_cell_length_c                   22.233(5)
_cell_measurement_reflns_used    9368
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      2.42
_cell_volume                     2890.7(11)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX4 (Bruker, 2021)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
Olex2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL  (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            178309
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.516
_diffrn_reflns_theta_min         2.240
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.062
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            'dark black'
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_description       block
_exptl_crystal_F_000             1570
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.638
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         10708
_refine_ls_number_restraints     193
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+11.5642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0590
_reflns_number_gt                9144
_reflns_number_total             10708
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jq2021sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2890.9(11)
_cod_database_code               2244216
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.085
_shelx_estimated_absorpt_t_max   0.195
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se Se1 0.23309(3) -0.31834(3) 0.82278(2) 0.00859(8) Uani d 1 . .
Se Se2 0.51559(3) -0.44704(3) 0.80634(2) 0.01022(8) Uani d 1 . .
Se Se3 0.47570(3) 0.02579(3) 0.62160(2) 0.01098(8) Uani d 1 . .
Se Se4 0.36270(3) -0.31909(3) 0.66142(2) 0.00930(8) Uani d 1 . .
Se Se5 0.28008(3) 0.02291(3) 0.88460(2) 0.01085(8) Uani d 1 . .
Se Se6 0.51956(3) -0.09741(3) 0.78576(2) 0.00885(8) Uani d 1 . .
Se Se7 0.19676(3) -0.08788(3) 0.71572(2) 0.00948(8) Uani d 1 . .
Se Se8 0.00915(3) -0.41635(3) 0.67346(2) 0.01008(8) Uani d 1 . .
Fe Fe1 0.42062(4) -0.30404(5) 0.77046(2) 0.00816(11) Uani d 1 . .
Fe Fe2 0.18670(4) -0.29485(5) 0.71569(2) 0.00838(11) Uani d 1 . .
Fe Fe3 0.39696(4) -0.11194(5) 0.69146(2) 0.00849(11) Uani d 1 . .
Fe Fe4 0.30805(4) -0.11068(5) 0.80853(2) 0.00818(11) Uani d 1 . .
N N1 0.4973(3) 0.8434(3) 0.94248(15) 0.0136(7) Uani d 1 . .
H H1A 0.448(3) 0.892(3) 0.9340(18) 0.016 Uiso d 1 . .
H H1B 0.490(4) 0.802(3) 0.9063(10) 0.016 Uiso d 1 . .
N N2 0.6222(3) 0.8083(3) 0.57712(14) 0.0126(7) Uani d 1 . .
H H2A 0.591(3) 0.873(2) 0.5816(18) 0.015 Uiso d 1 . .
H H2B 0.571(3) 0.757(3) 0.5986(16) 0.015 Uiso d 1 . .
N N3 0.5391(3) 0.2755(3) 0.90791(14) 0.0138(7) Uani d 1 . .
H H3A 0.534(4) 0.3467(19) 0.8947(18) 0.017 Uiso d 1 . .
H H3B 0.4601(13) 0.238(3) 0.9060(19) 0.017 Uiso d 1 . .
N N4 -0.0699(3) 0.8309(3) 0.61730(15) 0.0139(7) Uani d 1 . .
H H4A -0.026(3) 0.891(2) 0.6417(15) 0.017 Uiso d 1 . .
H H4B -0.039(3) 0.772(3) 0.6314(18) 0.017 Uiso d 1 . .
N N5 0.1591(3) 0.5663(3) 0.52773(15) 0.0157(7) Uani d 1 . .
H H5A 0.223(2) 0.534(3) 0.5327(19) 0.019 Uiso d 1 . .
H H5B 0.146(4) 0.585(4) 0.5667(7) 0.019 Uiso d 1 . .
N N7 0.3681(3) 0.5696(3) 0.94751(15) 0.0156(7) Uani d 1 . .
H H7A 0.425(3) 0.562(4) 0.9216(15) 0.019 Uiso d 1 . .
H H7B 0.313(3) 0.594(4) 0.9239(16) 0.019 Uiso d 1 . .
N N8 0.2417(3) 1.0029(3) 0.32400(15) 0.0135(7) Uani d 1 . .
H H8A 0.3213(12) 1.006(4) 0.3250(19) 0.016 Uiso d 1 . .
H H8B 0.205(3) 0.982(4) 0.2869(9) 0.016 Uiso d 1 . .
N N9 0.1297(3) 0.7187(3) 0.40169(14) 0.0118(7) Uani d 1 . .
H H9A 0.0574(19) 0.734(4) 0.4077(18) 0.014 Uiso d 1 . .
H H9B 0.110(3) 0.6404(12) 0.3901(18) 0.014 Uiso d 1 . .
N N10 -0.1535(3) 0.5881(3) 0.81593(15) 0.0135(7) Uani d 1 . .
H H10A -0.2307(14) 0.574(4) 0.8008(17) 0.016 Uiso d 1 . .
H H10B -0.101(3) 0.591(4) 0.7863(13) 0.016 Uiso d 1 . .
N N12 0.0773(3) 0.1331(3) 0.78714(17) 0.0180(8) Uani d 1 . .
H H12A 0.134(3) 0.111(4) 0.8107(16) 0.022 Uiso d 1 . .
H H12B 0.063(4) 0.084(3) 0.7533(12) 0.022 Uiso d 1 . .
N N13 0.2564(3) 0.3522(3) 0.86096(15) 0.0153(7) Uani d 1 . .
H H13A 0.290(3) 0.290(3) 0.8659(19) 0.018 Uiso d 1 . .
H H13B 0.317(3) 0.413(3) 0.8513(19) 0.018 Uiso d 1 . .
N N14 0.0117(3) 0.4141(3) 0.79762(15) 0.0134(7) Uani d 1 . .
H H14A 0.000(4) 0.448(3) 0.7626(11) 0.016 Uiso d 1 . .
H H14B 0.064(3) 0.468(3) 0.8216(15) 0.016 Uiso d 1 . .
N N15 0.4007(3) 0.7894(3) 0.49376(15) 0.0146(7) Uani d 1 . .
H H15A 0.409(4) 0.824(3) 0.5317(8) 0.018 Uiso d 1 . .
H H15B 0.425(4) 0.849(3) 0.4688(16) 0.018 Uiso d 1 . .
N N16 0.0241(3) 0.7795(3) 0.91254(15) 0.0146(7) Uani d 1 . .
H H16A 0.077(3) 0.8511(19) 0.9124(19) 0.018 Uiso d 1 . .
H H16B 0.064(3) 0.736(3) 0.8897(16) 0.018 Uiso d 1 . .
N N17 0.1663(3) 0.8433(3) 0.55308(15) 0.0163(7) Uani d 1 . .
H H17A 0.234(2) 0.898(3) 0.5658(18) 0.020 Uiso d 1 . .
H H17B 0.150(4) 0.802(3) 0.5863(12) 0.020 Uiso d 1 . .
N N18 0.7145(3) 0.7742(3) 0.89574(16) 0.0162(7) Uani d 1 . .
H H18A 0.685(4) 0.810(4) 0.8649(13) 0.019 Uiso d 1 . .
H H18B 0.659(3) 0.705(2) 0.8959(19) 0.019 Uiso d 1 . .
N N19 0.2420(3) 0.7809(3) 0.99544(16) 0.0174(7) Uani d 1 . .
H H19A 0.248(4) 0.814(4) 0.9592(10) 0.021 Uiso d 1 . .
H H19B 0.240(4) 0.842(3) 1.0221(15) 0.021 Uiso d 1 . .
N N20 -0.0885(4) -0.1079(3) 0.80260(17) 0.0193(8) Uani d 1 . .
H H20A -0.019(4) -0.115(4) 0.789(2) 0.023 Uiso d 1 . .
H H20B -0.142(4) -0.108(4) 0.775(2) 0.023 Uiso d 1 . .
N N21 0.7131(3) 0.6615(3) 0.68026(14) 0.0129(7) Uani d 1 . .
H H21A 0.784(2) 0.657(4) 0.6988(17) 0.015 Uiso d 1 . .
H H21B 0.650(2) 0.646(4) 0.7040(15) 0.015 Uiso d 1 . .
N N22 0.4619(3) 0.2194(3) 0.77482(15) 0.0156(7) Uani d 1 . .
H H22A 0.416(3) 0.152(2) 0.7881(18) 0.019 Uiso d 1 . .
H H22B 0.433(4) 0.280(3) 0.7899(18) 0.019 Uiso d 1 . .
N N23 0.5410(3) 0.3981(3) 0.67015(15) 0.0141(7) Uani d 1 . .
H H23A 0.489(3) 0.425(4) 0.6460(16) 0.017 Uiso d 1 . .
H H23B 0.542(4) 0.438(3) 0.7062(10) 0.017 Uiso d 1 . .
C C1 0.6909(3) 0.5686(3) 0.63090(17) 0.0123(8) Uani d 1 . .
H H1C 0.762564 0.580950 0.606620 0.015 Uiso calc 1 . .
H H1D 0.623310 0.579231 0.604416 0.015 Uiso calc 1 . .
C C2 0.6124(3) 0.7679(4) 0.51350(17) 0.0177(9) Uani d 1 . .
H H2C 0.661928 0.709742 0.507613 0.021 Uiso calc 1 . .
H H2D 0.645166 0.835994 0.489397 0.021 Uiso calc 1 . .
C C3 0.2137(3) 0.3794(4) 0.92042(18) 0.0173(9) Uani d 1 . .
H H3C 0.176491 0.303972 0.937863 0.021 Uiso calc 1 . .
H H3D 0.150301 0.422983 0.914353 0.021 Uiso calc 1 . .
C C4 0.5863(3) 0.2379(4) 0.79921(17) 0.0136(8) Uani d 1 . .
H H4C 0.628153 0.320933 0.794129 0.016 Uiso calc 1 . .
H H4D 0.626567 0.186916 0.774797 0.016 Uiso calc 1 . .
C C5 0.1255(3) 0.6950(4) 0.99522(18) 0.0180(9) Uani d 1 . .
H H5C 0.113172 0.668570 1.036583 0.022 Uiso calc 1 . .
H H5D 0.128743 0.625057 0.968781 0.022 Uiso calc 1 . .
C C6 0.6203(3) 0.9169(3) 0.95251(17) 0.0140(8) Uani d 1 . .
H H6A 0.627267 0.963798 0.991428 0.017 Uiso calc 1 . .
H H6B 0.637259 0.972722 0.920102 0.017 Uiso calc 1 . .
C C7 0.0182(3) 0.7406(4) 0.97419(18) 0.0175(9) Uani d 1 . .
H H7C -0.055347 0.677252 0.976673 0.021 Uiso calc 1 . .
H H7D 0.011857 0.807642 1.001954 0.021 Uiso calc 1 . .
C C8 -0.0500(3) 0.8437(4) 0.55319(18) 0.0155(8) Uani d 1 . .
H H8C -0.108237 0.885511 0.536073 0.019 Uiso calc 1 . .
H H8D -0.066662 0.764026 0.532432 0.019 Uiso calc 1 . .
C C9 -0.0345(4) 0.1159(4) 0.8184(2) 0.0183(9) Uani d 1 . .
H H9C -0.098390 0.127796 0.789821 0.022 Uiso calc 1 . .
H H9D -0.024173 0.177812 0.851663 0.022 Uiso calc 1 . .
C C11 0.1833(4) 0.7927(3) 0.35333(17) 0.0151(8) Uani d 1 . .
H H11A 0.136081 0.765971 0.314823 0.018 Uiso calc 1 . .
H H11B 0.265987 0.783963 0.348170 0.018 Uiso calc 1 . .
C C12 0.6014(3) 0.2127(3) 0.86527(16) 0.0121(8) Uani d 1 . .
H H12C 0.572022 0.126766 0.869137 0.015 Uiso calc 1 . .
H H12D 0.687953 0.233809 0.877319 0.015 Uiso calc 1 . .
C C13 0.0556(3) 0.4759(3) 0.50163(17) 0.0119(8) Uani d 1 . .
H H13C 0.041653 0.406652 0.526690 0.014 Uiso calc 1 . .
H H13D 0.072700 0.449422 0.460623 0.014 Uiso calc 1 . .
C C14 -0.1363(4) 0.4963(3) 0.85624(17) 0.0143(8) Uani d 1 . .
H H14C -0.211055 0.469010 0.877347 0.017 Uiso calc 1 . .
H H14D -0.072224 0.532640 0.887239 0.017 Uiso calc 1 . .
C C15 -0.1040(3) 0.3892(3) 0.82603(18) 0.0143(8) Uani d 1 . .
H H15C -0.102545 0.330553 0.856564 0.017 Uiso calc 1 . .
H H15D -0.167734 0.352795 0.794877 0.017 Uiso calc 1 . .
C C16 0.0761(3) 0.9104(3) 0.53955(18) 0.0153(8) Uani d 1 . .
H H16C 0.077291 0.927622 0.496395 0.018 Uiso calc 1 . .
H H16D 0.096934 0.986740 0.563707 0.018 Uiso calc 1 . .
C C17 0.4843(4) 0.7115(4) 0.48997(19) 0.0207(9) Uani d 1 . .
H H17C 0.485777 0.683582 0.447283 0.025 Uiso calc 1 . .
H H17D 0.453212 0.641405 0.513020 0.025 Uiso calc 1 . .
C C18 0.6626(3) 0.4420(3) 0.64901(17) 0.0132(8) Uani d 1 . .
H H18C 0.673124 0.390264 0.613966 0.016 Uiso calc 1 . .
H H18D 0.721579 0.434751 0.681476 0.016 Uiso calc 1 . .
C C19 -0.0765(4) -0.0038(4) 0.8445(2) 0.0218(9) Uani d 1 . .
H H19C -0.019529 -0.009323 0.878198 0.026 Uiso calc 1 . .
H H19D -0.155264 -0.007029 0.861602 0.026 Uiso calc 1 . .
C C20 0.7115(3) 0.8423(3) 0.95328(17) 0.0142(8) Uani d 1 . .
H H20C 0.791911 0.894470 0.963200 0.017 Uiso calc 1 . .
H H20D 0.693641 0.786626 0.985673 0.017 Uiso calc 1 . .
C C22 0.3085(4) 0.4515(4) 0.96621(18) 0.0179(9) Uani d 1 . .
H H22C 0.270339 0.461047 1.004661 0.021 Uiso calc 1 . .
H H22D 0.370199 0.406516 0.973909 0.021 Uiso calc 1 . .
C C23 0.1855(3) 0.9217(3) 0.36872(18) 0.0134(8) Uani d 1 . .
H H23C 0.102221 0.929384 0.372773 0.016 Uiso calc 1 . .
H H23D 0.229333 0.945997 0.408313 0.016 Uiso calc 1 . .
Li Li1 0.7577(5) 0.8246(6) 0.6421(3) 0.0141(14) Uani d 1 . .
Li Li2 0.4064(6) 0.7262(6) 1.0017(3) 0.0162(14) Uani d 1 . .
Li Li5 0.2141(5) 0.7278(6) 0.4896(3) 0.0129(13) Uani d 1 . .
Li Li6 -0.1309(5) 0.7527(6) 0.8581(3) 0.0154(14) Uani d 1 . .
Li Li4 0.1373(6) 0.3128(6) 0.7847(3) 0.0170(14) Uani d 1 . .
N N6 0.2336(6) 0.3899(6) 0.71564(18) 0.0195(9) Uani d 0.935(8) A 1
H H6C 0.3101(18) 0.383(4) 0.721(2) 0.023 Uiso d 0.935(8) A 1
H H6D 0.239(4) 0.4674(15) 0.725(2) 0.023 Uiso d 0.935(8) A 1
C C10 0.2073(5) 0.3661(4) 0.64990(19) 0.0177(10) Uani d 0.935(8) A 1
H H10C 0.277723 0.405388 0.628182 0.021 Uiso calc 0.935(8) A 1
H H10D 0.138889 0.399250 0.637314 0.021 Uiso calc 0.935(8) A 1
C C21 0.1775(4) 0.2355(4) 0.6335(2) 0.0198(11) Uani d 0.935(8) A 1
H H21C 0.106329 0.196734 0.654849 0.024 Uiso calc 0.935(8) A 1
H H21D 0.157330 0.221581 0.589634 0.024 Uiso calc 0.935(8) A 1
N N24 0.2752(4) 0.1837(4) 0.6490(3) 0.0335(13) Uani d 0.935(8) A 1
H H24A 0.276(5) 0.186(5) 0.6897(6) 0.040 Uiso d 0.935(8) A 1
H H24B 0.271(5) 0.1061(15) 0.640(2) 0.040 Uiso d 0.935(8) A 1
Li Li3 0.4551(6) 0.2192(6) 0.6823(3) 0.0170(14) Uani d 1 . .
N N6A 0.221(8) 0.375(8) 0.7090(15) 0.020(4) Uani d 0.065(8) A 2
H H6AA 0.235880 0.454990 0.711734 0.024 Uiso calc 0.065(8) A 2
H H6AB 0.293028 0.354976 0.708873 0.024 Uiso calc 0.065(8) A 2
C C10A 0.155(6) 0.332(7) 0.6506(16) 0.021(3) Uani d 0.065(8) A 2
H H10E 0.082052 0.271092 0.658274 0.025 Uiso calc 0.065(8) A 2
H H10F 0.129397 0.398155 0.632669 0.025 Uiso calc 0.065(8) A 2
C C21A 0.224(4) 0.280(5) 0.6064(18) 0.022(3) Uani d 0.065(8) A 2
H H21E 0.166901 0.235314 0.574121 0.026 Uiso calc 0.065(8) A 2
H H21F 0.278237 0.345660 0.587620 0.026 Uiso calc 0.065(8) A 2
N N24A 0.294(4) 0.203(5) 0.629(3) 0.025(3) Uani d 0.065(8) A 2
H H24C 0.306951 0.161916 0.595230 0.030 Uiso calc 0.065(8) A 2
H H24D 0.240096 0.150678 0.649050 0.030 Uiso calc 0.065(8) 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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Fe2 Se1 Fe1 . . 73.03(2) ?
Fe4 Se1 Fe1 . . 74.52(2) ?
Fe4 Se1 Fe2 . . 74.60(2) ?
Fe3 Se3 Li3 . . 98.63(15) ?
Fe2 Se4 Fe1 . . 72.89(2) ?
Fe3 Se4 Fe1 . . 74.89(2) ?
Fe3 Se4 Fe2 . . 73.47(2) ?
Fe1 Se6 Fe3 . . 75.23(2) ?
Fe1 Se6 Fe4 . . 74.42(2) ?
Fe3 Se6 Fe4 . . 70.27(2) ?
Fe2 Se7 Fe3 . . 73.87(2) ?
Fe2 Se7 Fe4 . . 75.43(2) ?
Fe4 Se7 Fe3 . . 70.70(2) ?
Se1 Fe1 Se4 . . 105.83(3) ?
Se1 Fe1 Fe2 . . 53.39(2) ?
Se1 Fe1 Fe3 . . 97.87(2) ?
Se1 Fe1 Fe4 . . 51.944(18) ?
Se2 Fe1 Se1 . . 108.31(2) ?
Se2 Fe1 Se4 . . 117.08(3) ?
Se2 Fe1 Se6 . . 119.59(3) ?
Se2 Fe1 Fe2 . . 138.02(3) ?
Se2 Fe1 Fe3 . . 153.78(3) ?
Se2 Fe1 Fe4 . . 143.63(3) ?
Se4 Fe1 Fe2 . . 53.381(17) ?
Se4 Fe1 Fe3 . . 51.589(19) ?
Se4 Fe1 Fe4 . . 98.75(2) ?
Se6 Fe1 Se1 . . 103.23(2) ?
Se6 Fe1 Se4 . . 101.23(2) ?
Se6 Fe1 Fe2 . . 102.13(2) ?
Se6 Fe1 Fe3 . . 53.00(2) ?
Se6 Fe1 Fe4 . . 53.75(2) ?
Fe2 Fe1 Fe3 . . 59.189(18) ?
Fe2 Fe1 Fe4 . . 60.25(2) ?
Fe4 Fe1 Fe3 . . 57.18(2) ?
Se1 Fe2 Se4 . . 106.37(2) ?
Se1 Fe2 Fe1 . . 53.582(17) ?
Se1 Fe2 Fe3 . . 99.46(2) ?
Se1 Fe2 Fe4 . . 52.00(2) ?
Se4 Fe2 Fe1 . . 53.73(2) ?
Se4 Fe2 Fe3 . . 52.44(2) ?
Se4 Fe2 Fe4 . . 99.03(2) ?
Se7 Fe2 Se1 . . 101.70(2) ?
Se7 Fe2 Se4 . . 104.06(2) ?
Se7 Fe2 Fe1 . . 103.32(2) ?
Se7 Fe2 Fe3 . . 54.18(2) ?
Se7 Fe2 Fe4 . . 53.076(19) ?
Se8 Fe2 Se1 . . 116.00(2) ?
Se8 Fe2 Se4 . . 112.40(3) ?
Se8 Fe2 Se7 . . 115.01(3) ?
Se8 Fe2 Fe1 . . 141.65(3) ?
Se8 Fe2 Fe3 . . 144.53(3) ?
Se8 Fe2 Fe4 . . 148.55(3) ?
Fe1 Fe2 Fe4 . . 60.28(2) ?
Fe3 Fe2 Fe1 . . 61.05(2) ?
Fe3 Fe2 Fe4 . . 57.77(2) ?
Se3 Fe3 Se4 . . 118.26(3) ?
Se3 Fe3 Se6 . . 114.85(3) ?
Se3 Fe3 Se7 . . 108.75(2) ?
Se3 Fe3 Fe1 . . 150.72(3) ?
Se3 Fe3 Fe2 . . 143.27(3) ?
Se3 Fe3 Fe4 . . 137.92(3) ?
Se4 Fe3 Se6 . . 101.90(2) ?
Se4 Fe3 Se7 . . 103.50(2) ?
Se4 Fe3 Fe1 . . 53.52(2) ?
Se4 Fe3 Fe2 . . 54.084(19) ?
Se4 Fe3 Fe4 . . 103.67(2) ?
Se6 Fe3 Se7 . . 108.66(3) ?
Se6 Fe3 Fe1 . . 51.778(19) ?
Se6 Fe3 Fe2 . . 101.62(2) ?
Se6 Fe3 Fe4 . . 55.23(2) ?
Se7 Fe3 Fe1 . . 100.50(2) ?
Se7 Fe3 Fe2 . . 51.95(2) ?
Se7 Fe3 Fe4 . . 54.331(17) ?
Fe2 Fe3 Fe1 . . 59.76(2) ?
Fe4 Fe3 Fe1 . . 61.17(2) ?
Fe4 Fe3 Fe2 . . 61.83(2) ?
Se1 Fe4 Se6 . . 102.93(2) ?
Se1 Fe4 Se7 . . 101.53(2) ?
Se1 Fe4 Fe1 . . 53.54(2) ?
Se1 Fe4 Fe2 . . 53.40(2) ?
Se1 Fe4 Fe3 . . 102.80(2) ?
Se5 Fe4 Se1 . . 117.39(3) ?
Se5 Fe4 Se6 . . 114.88(3) ?
Se5 Fe4 Se7 . . 110.38(3) ?
Se5 Fe4 Fe1 . . 148.27(3) ?
Se5 Fe4 Fe2 . . 144.99(3) ?
Se5 Fe4 Fe3 . . 139.68(3) ?
Se6 Fe4 Fe1 . . 51.836(18) ?
Se6 Fe4 Fe2 . . 99.98(2) ?
Se6 Fe4 Fe3 . . 54.502(17) ?
Se7 Fe4 Se6 . . 108.57(3) ?
Se7 Fe4 Fe1 . . 101.35(2) ?
Se7 Fe4 Fe2 . . 51.50(2) ?
Se7 Fe4 Fe3 . . 54.97(2) ?
Fe2 Fe4 Fe1 . . 59.48(2) ?
Fe3 Fe4 Fe1 . . 61.652(19) ?
Fe3 Fe4 Fe2 . . 60.40(2) ?
H1A N1 H1B . . 99(4) ?
C6 N1 H1A . . 108(3) ?
C6 N1 H1B . . 109(3) ?
C6 N1 Li2 . . 126.1(3) ?
Li2 N1 H1A . . 105(3) ?
Li2 N1 H1B . . 106(3) ?
H2A N2 H2B . . 100(4) ?
C2 N2 H2A . . 109(3) ?
C2 N2 H2B . . 111(3) ?
C2 N2 Li1 . . 131.7(3) ?
Li1 N2 H2A . . 108(3) ?
Li1 N2 H2B . . 92(3) ?
H3A N3 H3B . . 100(4) ?
C12 N3 H3A . . 111(3) ?
C12 N3 H3B . . 109(3) ?
C12 N3 Li2 . 2_667 114.9(3) ?
Li2 N3 H3A 2_667 . 116(3) ?
Li2 N3 H3B 2_667 . 104(3) ?
H4A N4 H4B . . 98(4) ?
C8 N4 H4A . . 114(3) ?
C8 N4 H4B . . 111(3) ?
C8 N4 Li1 . 1_455 115.7(3) ?
Li1 N4 H4A 1_455 . 102(3) ?
Li1 N4 H4B 1_455 . 114(3) ?
H5A N5 H5B . . 101(4) ?
C13 N5 H5A . . 110(3) ?
C13 N5 H5B . . 109(3) ?
C13 N5 Li5 . . 121.3(3) ?
Li5 N5 H5A . . 109(3) ?
Li5 N5 H5B . . 105(3) ?
H7A N7 H7B . . 103(4) ?
C22 N7 H7A . . 109(3) ?
C22 N7 H7B . . 106(3) ?
C22 N7 Li2 . . 126.1(3) ?
Li2 N7 H7A . . 115(3) ?
Li2 N7 H7B . . 93(3) ?
H8A N8 H8B . . 113(4) ?
C23 N8 H8A . . 109(3) ?
C23 N8 H8B . . 111(3) ?
C23 N8 Li1 . 2_676 106.9(3) ?
Li1 N8 H8A 2_676 . 101(3) ?
Li1 N8 H8B 2_676 . 115(3) ?
H9A N9 H9B . . 103(4) ?
C11 N9 H9A . . 107(3) ?
C11 N9 H9B . . 113(3) ?
C11 N9 Li5 . . 122.9(3) ?
Li5 N9 H9A . . 105(3) ?
Li5 N9 H9B . . 105(3) ?
H10A N10 H10B . . 112(4) ?
C14 N10 H10A . . 112(3) ?
C14 N10 H10B . . 108(3) ?
C14 N10 Li6 . . 114.3(3) ?
Li6 N10 H10A . . 101(3) ?
Li6 N10 H10B . . 109(3) ?
H12A N12 H12B . . 108(4) ?
C9 N12 H12A . . 109(3) ?
C9 N12 H12B . . 107(3) ?
C9 N12 Li4 . . 105.0(3) ?
Li4 N12 H12A . . 104(3) ?
Li4 N12 H12B . . 123(3) ?
H13A N13 H13B . . 105(4) ?
C3 N13 H13A . . 106(3) ?
C3 N13 H13B . . 110(3) ?
C3 N13 Li4 . . 120.5(3) ?
Li4 N13 H13A . . 109(3) ?
Li4 N13 H13B . . 106(3) ?
H14A N14 H14B . . 107(4) ?
C15 N14 H14A . . 107(3) ?
C15 N14 H14B . . 108(3) ?
C15 N14 Li4 . . 131.9(3) ?
Li4 N14 H14A . . 108(3) ?
Li4 N14 H14B . . 92(3) ?
H15A N15 H15B . . 106(4) ?
C17 N15 H15A . . 108(3) ?
C17 N15 H15B . . 108(3) ?
C17 N15 Li5 . . 123.7(3) ?
Li5 N15 H15A . . 98(3) ?
Li5 N15 H15B . . 112(3) ?
H16A N16 H16B . . 99(4) ?
C7 N16 H16A . . 109(3) ?
C7 N16 H16B . . 110(3) ?
C7 N16 Li6 . . 119.8(3) ?
Li6 N16 H16A . . 117(3) ?
Li6 N16 H16B . . 98(3) ?
H17A N17 H17B . . 102(4) ?
C16 N17 H17A . . 106(3) ?
C16 N17 H17B . . 112(3) ?
C16 N17 Li5 . . 122.6(3) ?
Li5 N17 H17A . . 107(3) ?
Li5 N17 H17B . . 105(3) ?
H18A N18 H18B . . 102(4) ?
C20 N18 H18A . . 110(3) ?
C20 N18 H18B . . 108(3) ?
C20 N18 Li6 . 1_655 124.2(3) ?
Li6 N18 H18A 1_655 . 98(3) ?
Li6 N18 H18B 1_655 . 112(3) ?
H19A N19 H19B . . 104(4) ?
C5 N19 H19A . . 109(3) ?
C5 N19 H19B . . 108(3) ?
C5 N19 Li2 . . 121.3(3) ?
Li2 N19 H19A . . 100(3) ?
Li2 N19 H19B . . 113(3) ?
H20A N20 H20B . . 114(4) ?
C19 N20 H20A . . 113(3) ?
C19 N20 H20B . . 109(3) ?
C19 N20 Li6 . 1_545 103.1(3) ?
Li6 N20 H20A 1_545 . 103(3) ?
Li6 N20 H20B 1_545 . 114(3) ?
H21A N21 H21B . . 114(4) ?
C1 N21 H21A . . 104(3) ?
C1 N21 H21B . . 107(3) ?
C1 N21 Li1 . . 107.9(3) ?
Li1 N21 H21A . . 103(3) ?
Li1 N21 H21B . . 119(3) ?
H22A N22 H22B . . 107(4) ?
C4 N22 H22A . . 110(3) ?
C4 N22 H22B . . 107(3) ?
C4 N22 Li3 . . 110.9(3) ?
Li3 N22 H22A . . 112(3) ?
Li3 N22 H22B . . 109(3) ?
H23A N23 H23B . . 104(4) ?
C18 N23 H23A . . 108(3) ?
C18 N23 H23B . . 105(3) ?
C18 N23 Li3 . . 126.5(3) ?
Li3 N23 H23A . . 105(3) ?
Li3 N23 H23B . . 107(3) ?
N21 C1 H1C . . 108.1 ?
N21 C1 H1D . . 108.1 ?
N21 C1 C18 . . 116.6(3) ?
H1C C1 H1D . . 107.3 ?
C18 C1 H1C . . 108.1 ?
C18 C1 H1D . . 108.1 ?
N2 C2 H2C . . 108.9 ?
N2 C2 H2D . . 108.9 ?
N2 C2 C17 . . 113.6(3) ?
H2C C2 H2D . . 107.7 ?
C17 C2 H2C . . 108.9 ?
C17 C2 H2D . . 108.9 ?
N13 C3 H3C . . 108.3 ?
N13 C3 H3D . . 108.3 ?
N13 C3 C22 . . 115.9(3) ?
H3C C3 H3D . . 107.4 ?
C22 C3 H3C . . 108.3 ?
C22 C3 H3D . . 108.3 ?
N22 C4 H4C . . 108.4 ?
N22 C4 H4D . . 108.4 ?
N22 C4 C12 . . 115.7(3) ?
H4C C4 H4D . . 107.4 ?
C12 C4 H4C . . 108.4 ?
C12 C4 H4D . . 108.4 ?
N19 C5 H5C . . 108.5 ?
N19 C5 H5D . . 108.5 ?
N19 C5 C7 . . 115.1(3) ?
H5C C5 H5D . . 107.5 ?
C7 C5 H5C . . 108.5 ?
C7 C5 H5D . . 108.5 ?
N1 C6 H6A . . 109.3 ?
N1 C6 H6B . . 109.3 ?
N1 C6 C20 . . 111.5(3) ?
H6A C6 H6B . . 108.0 ?
C20 C6 H6A . . 109.3 ?
C20 C6 H6B . . 109.3 ?
N16 C7 C5 . . 113.9(3) ?
N16 C7 H7C . . 108.8 ?
N16 C7 H7D . . 108.8 ?
C5 C7 H7C . . 108.8 ?
C5 C7 H7D . . 108.8 ?
H7C C7 H7D . . 107.7 ?
N4 C8 H8C . . 108.6 ?
N4 C8 H8D . . 108.6 ?
N4 C8 C16 . . 114.7(3) ?
H8C C8 H8D . . 107.6 ?
C16 C8 H8C . . 108.6 ?
C16 C8 H8D . . 108.6 ?
N12 C9 H9C . . 108.4 ?
N12 C9 H9D . . 108.4 ?
N12 C9 C19 . . 115.6(3) ?
H9C C9 H9D . . 107.4 ?
C19 C9 H9C . . 108.4 ?
C19 C9 H9D . . 108.4 ?
N9 C11 H11A . . 109.6 ?
N9 C11 H11B . . 109.6 ?
N9 C11 C23 . . 110.4(3) ?
H11A C11 H11B . . 108.1 ?
C23 C11 H11A . . 109.6 ?
C23 C11 H11B . . 109.6 ?
N3 C12 C4 . . 115.6(3) ?
N3 C12 H12C . . 108.4 ?
N3 C12 H12D . . 108.4 ?
C4 C12 H12C . . 108.4 ?
C4 C12 H12D . . 108.4 ?
H12C C12 H12D . . 107.4 ?
N5 C13 C13 . 2_566 110.8(4) ?
N5 C13 H13C . . 109.5 ?
N5 C13 H13D . . 109.5 ?
C13 C13 H13C 2_566 . 109.5 ?
C13 C13 H13D 2_566 . 109.5 ?
H13C C13 H13D . . 108.1 ?
N10 C14 H14C . . 108.3 ?
N10 C14 H14D . . 108.3 ?
N10 C14 C15 . . 115.8(3) ?
H14C C14 H14D . . 107.4 ?
C15 C14 H14C . . 108.3 ?
C15 C14 H14D . . 108.3 ?
N14 C15 C14 . . 114.8(3) ?
N14 C15 H15C . . 108.6 ?
N14 C15 H15D . . 108.6 ?
C14 C15 H15C . . 108.6 ?
C14 C15 H15D . . 108.6 ?
H15C C15 H15D . . 107.5 ?
N17 C16 C8 . . 112.3(3) ?
N17 C16 H16C . . 109.1 ?
N17 C16 H16D . . 109.1 ?
C8 C16 H16C . . 109.1 ?
C8 C16 H16D . . 109.1 ?
H16C C16 H16D . . 107.9 ?
N15 C17 C2 . . 115.0(4) ?
N15 C17 H17C . . 108.5 ?
N15 C17 H17D . . 108.5 ?
C2 C17 H17C . . 108.5 ?
C2 C17 H17D . . 108.5 ?
H17C C17 H17D . . 107.5 ?
N23 C18 C1 . . 115.2(3) ?
N23 C18 H18C . . 108.5 ?
N23 C18 H18D . . 108.5 ?
C1 C18 H18C . . 108.5 ?
C1 C18 H18D . . 108.5 ?
H18C C18 H18D . . 107.5 ?
N20 C19 C9 . . 116.5(4) ?
N20 C19 H19C . . 108.2 ?
N20 C19 H19D . . 108.2 ?
C9 C19 H19C . . 108.2 ?
C9 C19 H19D . . 108.2 ?
H19C C19 H19D . . 107.3 ?
N18 C20 C6 . . 114.0(3) ?
N18 C20 H20C . . 108.8 ?
N18 C20 H20D . . 108.8 ?
C6 C20 H20C . . 108.8 ?
C6 C20 H20D . . 108.8 ?
H20C C20 H20D . . 107.7 ?
N7 C22 C3 . . 114.5(3) ?
N7 C22 H22C . . 108.6 ?
N7 C22 H22D . . 108.6 ?
C3 C22 H22C . . 108.6 ?
C3 C22 H22D . . 108.6 ?
H22C C22 H22D . . 107.6 ?
N8 C23 C11 . . 114.3(3) ?
N8 C23 H23C . . 108.7 ?
N8 C23 H23D . . 108.7 ?
C11 C23 H23C . . 108.7 ?
C11 C23 H23D . . 108.7 ?
H23C C23 H23D . . 107.6 ?
N2 Li1 H2B . . 23.6(5) ?
N2 Li1 N4 . 1_655 119.8(3) ?
N2 Li1 N8 . 2_676 97.3(3) ?
N2 Li1 N21 . . 102.0(3) ?
N4 Li1 H2B 1_655 . 136.0(10) ?
N4 Li1 N8 1_655 2_676 105.9(3) ?
N4 Li1 N21 1_655 . 101.7(3) ?
N8 Li1 H2B 2_676 . 103.6(11) ?
N21 Li1 H2B . . 81.1(7) ?
N21 Li1 N8 . 2_676 132.1(3) ?
N1 Li2 N3 . 2_667 123.8(4) ?
N1 Li2 N7 . . 100.6(3) ?
N1 Li2 H7B . . 92.4(10) ?
N1 Li2 N19 . . 96.7(3) ?
N3 Li2 N7 2_667 . 119.6(3) ?
N3 Li2 H7B 2_667 . 138.6(9) ?
N3 Li2 N19 2_667 . 109.5(3) ?
N7 Li2 H7B . . 23.1(5) ?
N7 Li2 N19 . . 102.7(3) ?
N19 Li2 H7B . . 82.3(7) ?
N5 Li5 N9 . . 109.6(3) ?
N5 Li5 N15 . . 112.6(3) ?
N5 Li5 N17 . . 102.1(3) ?
N15 Li5 N9 . . 114.8(3) ?
N17 Li5 N9 . . 115.7(3) ?
N17 Li5 N15 . . 101.2(3) ?
N10 Li6 N16 . . 106.0(3) ?
N10 Li6 N18 . 1_455 111.6(3) ?
N10 Li6 N20 . 1_565 115.3(3) ?
N16 Li6 N20 . 1_565 101.4(3) ?
N18 Li6 N16 1_455 . 118.9(4) ?
N18 Li6 N20 1_455 1_565 103.7(3) ?
N12 Li4 N13 . . 101.3(3) ?
N12 Li4 N14 . . 117.0(3) ?
N12 Li4 H14B . . 132.6(10) ?
N12 Li4 N6A . . 117(3) ?
N13 Li4 H14B . . 84.9(7) ?
N14 Li4 N13 . . 105.8(3) ?
N14 Li4 H14B . . 23.1(5) ?
N6 Li4 N12 . . 122.4(4) ?
N6 Li4 N13 . . 105.0(3) ?
N6 Li4 N14 . . 103.6(4) ?
N6 Li4 H14B . . 100.2(11) ?
N6A Li4 N13 . . 111(2) ?
N6A Li4 N14 . . 104(4) ?
N6A Li4 H14B . . 104(3) ?
Li4 N6 H6C . . 108(3) ?
Li4 N6 H6D . . 102(3) ?
H6C N6 H6D . . 103(4) ?
C10 N6 Li4 . . 128.5(4) ?
C10 N6 H6C . . 104(3) ?
C10 N6 H6D . . 109(3) ?
N6 C10 H10C . . 109.5 ?
N6 C10 H10D . . 109.5 ?
N6 C10 C21 . . 110.7(4) ?
H10C C10 H10D . . 108.1 ?
C21 C10 H10C . . 109.5 ?
C21 C10 H10D . . 109.5 ?
C10 C21 H21C . . 109.3 ?
C10 C21 H21D . . 109.3 ?
H21C C21 H21D . . 107.9 ?
N24 C21 C10 . . 111.8(4) ?
N24 C21 H21C . . 109.3 ?
N24 C21 H21D . . 109.3 ?
C21 N24 H24A . . 103(4) ?
C21 N24 H24B . . 121(4) ?
C21 N24 Li3 . . 144.7(4) ?
H24A N24 H24B . . 101(5) ?
Li3 N24 H24A . . 72(4) ?
Li3 N24 H24B . . 94(4) ?
Se3 Li3 H24A . . 100.9(15) ?
N22 Li3 Se3 . . 117.6(3) ?
N22 Li3 N23 . . 100.7(3) ?
N22 Li3 N24 . . 109.6(4) ?
N22 Li3 H24A . . 84.5(5) ?
N22 Li3 N24A . . 123(2) ?
N23 Li3 Se3 . . 129.2(3) ?
N23 Li3 H24A . . 115.6(17) ?
N24 Li3 Se3 . . 88.4(3) ?
N24 Li3 N23 . . 109.9(3) ?
N24 Li3 H24A . . 25.2(4) ?
N24A Li3 Se3 . . 86.1(15) ?
N24A Li3 N23 . . 100.3(16) ?
Li4 N6A H6AA . . 108.3 ?
Li4 N6A H6AB . . 108.3 ?
H6AA N6A H6AB . . 107.4 ?
C10A N6A Li4 . . 116(3) ?
C10A N6A H6AA . . 108.3 ?
C10A N6A H6AB . . 108.3 ?
N6A C10A H10E . . 108.6 ?
N6A C10A H10F . . 108.6 ?
H10E C10A H10F . . 107.5 ?
C21A C10A N6A . . 115(3) ?
C21A C10A H10E . . 108.6 ?
C21A C10A H10F . . 108.6 ?
C10A C21A H21E . . 108.2 ?
C10A C21A H21F . . 108.2 ?
H21E C21A H21F . . 107.3 ?
N24A C21A C10A . . 116(3) ?
N24A C21A H21E . . 108.2 ?
N24A C21A H21F . . 108.2 ?
Li3 N24A H24C . . 102.7 ?
Li3 N24A H24D . . 102.7 ?
C21A N24A Li3 . . 138(3) ?
C21A N24A H24C . . 102.7 ?
C21A N24A H24D . . 102.7 ?
H24C N24A H24D . . 105.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Se1 Fe1 . 2.4674(7) ?
Se1 Fe2 . 2.4611(8) ?
Se1 Fe4 . 2.4157(8) ?
Se2 Fe1 . 2.3502(7) ?
Se3 Fe3 . 2.3456(7) ?
Se3 Li3 . 2.634(7) ?
Se4 Fe1 . 2.4739(8) ?
Se4 Fe2 . 2.4629(7) ?
Se4 Fe3 . 2.4108(8) ?
Se5 Fe4 . 2.3251(8) ?
Se6 Fe1 . 2.4133(8) ?
Se6 Fe3 . 2.4531(8) ?
Se6 Fe4 . 2.4752(8) ?
Se7 Fe2 . 2.3899(8) ?
Se7 Fe3 . 2.4608(8) ?
Se7 Fe4 . 2.4414(7) ?
Se8 Fe2 . 2.3262(7) ?
Fe1 Fe2 . 2.9327(9) ?
Fe1 Fe3 . 2.9702(9) ?
Fe1 Fe4 . 2.9566(9) ?
Fe2 Fe3 . 2.9154(9) ?
Fe2 Fe4 . 2.9556(9) ?
Fe3 Fe4 . 2.8362(9) ?
N1 H1A . 0.907(10) ?
N1 H1B . 0.908(10) ?
N1 C6 . 1.474(5) ?
N1 Li2 . 2.079(7) ?
N2 H2A . 0.907(10) ?
N2 H2B . 0.907(10) ?
N2 C2 . 1.460(5) ?
N2 Li1 . 2.049(7) ?
N3 H3A . 0.909(10) ?
N3 H3B . 0.909(10) ?
N3 C12 . 1.476(5) ?
N3 Li2 2_667 2.082(7) ?
N4 H4A . 0.906(10) ?
N4 H4B . 0.907(10) ?
N4 C8 . 1.463(5) ?
N4 Li1 1_455 2.065(7) ?
N5 H5A . 0.908(10) ?
N5 H5B . 0.908(10) ?
N5 C13 . 1.470(5) ?
N5 Li5 . 2.077(7) ?
N7 H7A . 0.907(10) ?
N7 H7B . 0.908(10) ?
N7 C22 . 1.477(5) ?
N7 Li2 . 2.085(8) ?
N8 H8A . 0.907(10) ?
N8 H8B . 0.906(10) ?
N8 C23 . 1.471(5) ?
N8 Li1 2_676 2.111(8) ?
N9 H9A . 0.906(10) ?
N9 H9B . 0.910(10) ?
N9 C11 . 1.476(5) ?
N9 Li5 . 2.133(7) ?
N10 H10A . 0.909(7) ?
N10 H10B . 0.910(7) ?
N10 C14 . 1.474(5) ?
N10 Li6 . 2.049(8) ?
N12 H12A . 0.905(10) ?
N12 H12B . 0.908(10) ?
N12 C9 . 1.464(5) ?
N12 Li4 . 2.052(8) ?
N13 H13A . 0.908(10) ?
N13 H13B . 0.908(10) ?
N13 C3 . 1.474(5) ?
N13 Li4 . 2.097(8) ?
N14 H14A . 0.908(10) ?
N14 H14B . 0.902(10) ?
N14 C15 . 1.469(5) ?
N14 Li4 . 2.088(7) ?
N15 H15A . 0.909(10) ?
N15 H15B . 0.909(10) ?
N15 C17 . 1.470(5) ?
N15 Li5 . 2.094(7) ?
N16 H16A . 0.909(10) ?
N16 H16B . 0.908(10) ?
N16 C7 . 1.465(5) ?
N16 Li6 . 2.064(7) ?
N17 H17A . 0.907(10) ?
N17 H17B . 0.908(10) ?
N17 C16 . 1.468(5) ?
N17 Li5 . 2.080(7) ?
N18 H18A . 0.909(10) ?
N18 H18B . 0.907(10) ?
N18 C20 . 1.477(5) ?
N18 Li6 1_655 2.058(7) ?
N19 H19A . 0.910(10) ?
N19 H19B . 0.907(10) ?
N19 C5 . 1.472(5) ?
N19 Li2 . 2.133(7) ?
N20 H20A . 0.89(5) ?
N20 H20B . 0.85(5) ?
N20 C19 . 1.469(6) ?
N20 Li6 1_545 2.070(7) ?
N21 H21A . 0.909(10) ?
N21 H21B . 0.908(10) ?
N21 C1 . 1.473(5) ?
N21 Li1 . 2.084(7) ?
N22 H22A . 0.905(10) ?
N22 H22B . 0.907(10) ?
N22 C4 . 1.471(5) ?
N22 Li3 . 2.055(8) ?
N23 H23A . 0.906(10) ?
N23 H23B . 0.906(10) ?
N23 C18 . 1.477(5) ?
N23 Li3 . 2.126(8) ?
C1 H1C . 0.9900 ?
C1 H1D . 0.9900 ?
C1 C18 . 1.516(5) ?
C2 H2C . 0.9900 ?
C2 H2D . 0.9900 ?
C2 C17 . 1.524(5) ?
C3 H3C . 0.9900 ?
C3 H3D . 0.9900 ?
C3 C22 . 1.524(6) ?
C4 H4C . 0.9900 ?
C4 H4D . 0.9900 ?
C4 C12 . 1.523(5) ?
C5 H5C . 0.9900 ?
C5 H5D . 0.9900 ?
C5 C7 . 1.519(5) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C6 C20 . 1.511(5) ?
C7 H7C . 0.9900 ?
C7 H7D . 0.9900 ?
C8 H8C . 0.9900 ?
C8 H8D . 0.9900 ?
C8 C16 . 1.527(5) ?
C9 H9C . 0.9900 ?
C9 H9D . 0.9900 ?
C9 C19 . 1.519(5) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C11 C23 . 1.521(5) ?
C12 H12C . 0.9900 ?
C12 H12D . 0.9900 ?
C13 C13 2_566 1.513(7) ?
C13 H13C . 0.9900 ?
C13 H13D . 0.9900 ?
C14 H14C . 0.9900 ?
C14 H14D . 0.9900 ?
C14 C15 . 1.518(5) ?
C15 H15C . 0.9900 ?
C15 H15D . 0.9900 ?
C16 H16C . 0.9900 ?
C16 H16D . 0.9900 ?
C17 H17C . 0.9900 ?
C17 H17D . 0.9900 ?
C18 H18C . 0.9900 ?
C18 H18D . 0.9900 ?
C19 H19C . 0.9900 ?
C19 H19D . 0.9900 ?
C20 H20C . 0.9900 ?
C20 H20D . 0.9900 ?
C22 H22C . 0.9900 ?
C22 H22D . 0.9900 ?
C23 H23C . 0.9900 ?
C23 H23D . 0.9900 ?
Li1 H2B . 2.26(4) ?
Li2 H7B . 2.31(4) ?
Li4 H14B . 2.30(4) ?
Li4 N6 . 2.051(8) ?
Li4 N6A . 2.05(2) ?
N6 H6C . 0.907(10) ?
N6 H6D . 0.903(10) ?
N6 C10 . 1.479(6) ?
C10 H10C . 0.9900 ?
C10 H10D . 0.9900 ?
C10 C21 . 1.504(6) ?
C21 H21C . 0.9900 ?
C21 H21D . 0.9900 ?
C21 N24 . 1.431(6) ?
N24 H24A . 0.902(10) ?
N24 H24B . 0.906(10) ?
N24 Li3 . 2.107(8) ?
Li3 H24A . 2.01(6) ?
Li3 N24A . 2.12(2) ?
N6A H6AA . 0.9100 ?
N6A H6AB . 0.9100 ?
N6A C10A . 1.48(2) ?
C10A H10E . 0.9900 ?
C10A H10F . 0.9900 ?
C10A C21A . 1.48(2) ?
C21A H21E . 0.9900 ?
C21A H21F . 0.9900 ?
C21A N24A . 1.44(2) ?
N24A H24C . 0.9100 ?
N24A H24D . 0.9100 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1A Se5 1_565 0.907(10) 2.942(13) 3.837(3) 169(4) yes
N1 H1B Se6 1_565 0.908(10) 2.98(3) 3.594(3) 127(3) yes
N2 H2A Se3 1_565 0.907(10) 2.604(16) 3.483(3) 163(3) yes
N2 H2B Se4 1_565 0.907(10) 2.81(2) 3.646(3) 155(3) yes
N3 H3B Se5 . 0.909(10) 2.86(2) 3.665(4) 148(3) yes
N4 H4A Se7 1_565 0.906(10) 2.94(3) 3.600(3) 131(3) yes
N4 H4B Se8 1_565 0.907(10) 2.596(13) 3.493(3) 170(4) yes
N5 H5B Se4 1_565 0.908(10) 3.15(4) 3.696(3) 121(3) yes
N5 H5B Se8 1_565 0.908(10) 2.90(2) 3.751(3) 156(4) yes
N7 H7A Se2 1_565 0.907(10) 2.81(2) 3.647(3) 154(3) yes
N7 H7B Se1 1_565 0.908(10) 2.73(2) 3.573(3) 155(3) yes
N8 H8A Se3 2_666 0.907(10) 2.68(2) 3.514(3) 152(3) yes
N9 H9B Se8 2_556 0.910(10) 2.915(17) 3.786(3) 161(3) yes
N10 H10A Se2 1_465 0.909(7) 2.877(19) 3.725(3) 156(3) yes
N10 H10B Se8 1_565 0.910(7) 2.862(13) 3.749(3) 165(3) yes
N12 H12A Se5 . 0.905(10) 2.711(12) 3.611(4) 173(4) yes
N12 H12B Se7 . 0.908(10) 2.91(4) 3.532(3) 127(3) yes
N13 H13A Se5 . 0.908(10) 3.14(2) 3.973(4) 153(3) yes
N13 H13B Se2 1_565 0.908(10) 2.739(15) 3.628(3) 166(4) yes
N14 H14A Se8 1_565 0.908(10) 2.590(14) 3.479(3) 166(4) yes
N14 H14B Se1 1_565 0.902(10) 2.77(3) 3.539(3) 144(3) yes
N15 H15A Se3 1_565 0.909(10) 2.94(2) 3.785(4) 154(3) yes
N15 H15B Se3 2_666 0.909(10) 2.682(16) 3.560(3) 163(4) yes
N16 H16A Se5 1_565 0.909(10) 2.816(18) 3.679(3) 159(4) yes
N16 H16B Se1 1_565 0.908(10) 2.669(18) 3.537(3) 160(4) yes
N17 H17A Se3 1_565 0.907(10) 3.012(15) 3.897(4) 166(4) yes
N17 H17B Se7 1_565 0.908(10) 3.07(4) 3.649(3) 124(3) yes
N18 H18A Se6 1_565 0.909(10) 2.963(17) 3.837(3) 162(3) yes
N18 H18B Se2 1_565 0.907(10) 2.80(3) 3.491(3) 134(3) yes
N19 H19A Se5 1_565 0.910(10) 2.98(2) 3.801(3) 151(4) yes
N20 H20A Se7 . 0.89(5) 2.98(5) 3.841(4) 163(4) yes
N21 H21A Se8 1_665 0.909(10) 2.98(3) 3.729(3) 141(3) yes
N21 H21B Se2 1_565 0.908(10) 2.912(19) 3.763(3) 157(3) yes
N22 H22A Se5 . 0.905(10) 2.97(2) 3.785(3) 150(4) yes
N22 H22B Se2 1_565 0.907(10) 3.10(3) 3.818(4) 138(3) yes
N23 H23B Se2 1_565 0.906(10) 2.604(12) 3.505(3) 173(4) yes
C1 H1C Se8 1_665 0.99 3.14 3.702(4) 117.6 yes
C6 H6A Se5 2_667 0.99 2.90 3.734(4) 142.9 yes
C12 H12C Se6 . 0.99 3.05 3.838(4) 137.1 yes
C13 H13D Se8 2_556 0.99 3.07 3.929(4) 146.3 yes
N6 H6D Se4 1_565 0.903(10) 3.01(4) 3.659(5) 130(4) yes
C10 H10D Se8 1_565 0.99 2.99 3.816(5) 142.0 yes
N24 H24B Se3 . 0.906(10) 2.77(5) 3.327(4) 121(4) yes
N24 H24B Se7 . 0.906(10) 2.88(4) 3.507(5) 128(4) yes
N6A H6AA Se4 1_565 0.91 2.99 3.79(7) 146.6 yes
C10A H10F Se8 1_565 0.99 2.95 3.74(5) 136.6 yes
N24A H24D Se7 . 0.91 3.17 3.94(6) 144.5 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C6 C20 N18 . . . . 62.8(4) ?
N2 C2 C17 N15 . . . . 60.7(5) ?
N4 C8 C16 N17 . . . . 69.1(4) ?
N9 C11 C23 N8 . . . . 177.8(3) ?
N10 C14 C15 N14 . . . . 63.8(5) ?
N12 C9 C19 N20 . . . . -53.8(5) ?
N13 C3 C22 N7 . . . . 60.9(5) ?
N19 C5 C7 N16 . . . . 59.9(5) ?
N21 C1 C18 N23 . . . . 74.6(4) ?
N22 C4 C12 N3 . . . . -54.0(5) ?
Li1 N2 C2 C17 . . . . 150.7(4) ?
Li1 N4 C8 C16 1_455 . . . 149.4(3) ?
Li1 N8 C23 C11 2_676 . . . -176.9(3) ?
Li1 N21 C1 C18 . . . . 177.2(3) ?
Li2 N1 C6 C20 . . . . 67.1(5) ?
Li2 N3 C12 C4 2_667 . . . -165.5(3) ?
Li2 N7 C22 C3 . . . . 136.6(4) ?
Li2 N19 C5 C7 . . . . -164.6(3) ?
Li5 N5 C13 C13 . . . 2_566 -57.2(5) ?
Li5 N9 C11 C23 . . . . -67.9(4) ?
Li5 N15 C17 C2 . . . . -161.3(3) ?
Li5 N17 C16 C8 . . . . 90.2(4) ?
Li6 N10 C14 C15 . . . . -157.0(3) ?
Li6 N16 C7 C5 . . . . 144.6(4) ?
Li6 N18 C20 C6 1_655 . . . 139.2(4) ?
Li6 N20 C19 C9 1_545 . . . 174.9(3) ?
Li4 N12 C9 C19 . . . . -160.7(4) ?
Li4 N13 C3 C22 . . . . -157.0(3) ?
Li4 N14 C15 C14 . . . . 148.6(4) ?
Li4 N6 C10 C21 . . . . -48.1(9) ?
Li4 N6A C10A C21A . . . . -128(6) ?
N6 C10 C21 N24 . . . . -61.0(6) ?
C10 C21 N24 Li3 . . . . -5.6(10) ?
Li3 N22 C4 C12 . . . . -166.9(3) ?
Li3 N23 C18 C1 . . . . 166.7(3) ?
N6A C10A C21A N24A . . . . 43(9) ?
C10A C21A N24A Li3 . . . . -74(8) ?

_cod_database_fobs_code 2244216
