[Li₆(C₂N₂H₈)_11.5][Fe₄Se₈]: the first lithium-containing chalcogenido­tetra­ferrate synthesized in solution

The hexa­lithium ethyl­enedi­amine octa­selenido tetra­ferrate was synthesized in solution, to be the first lithium-containing compound with chalcogenido tetra­ferrate cluster anions.

Key indicators

Structure: I

• Single-crystal X-ray study
• T = 100 K
• Mean [sigma](C-C) = 0.005 Å
• Disorder in main residue
• R factor = 0.030
• wR factor = 0.059
• Data-to-parameter ratio = 14.2

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT420_ALERT_2_C D-H Bond Without Acceptor  N1       --H1B      .     Please Check
PLAT420_ALERT_2_C D-H Bond Without Acceptor  N3       --H3A      .     Please Check
PLAT420_ALERT_2_C D-H Bond Without Acceptor  N5       --H5A      .     Please Check
PLAT420_ALERT_2_C D-H Bond Without Acceptor  N6       --H6C      .     Please Check
PLAT420_ALERT_2_C D-H Bond Without Acceptor  N6       --H6D      .     Please Check
PLAT420_ALERT_2_C D-H Bond Without Acceptor  N8       --H8B      .     Please Check
PLAT420_ALERT_2_C D-H Bond Without Acceptor  N9       --H9A      .     Please Check
PLAT420_ALERT_2_C D-H Bond Without Acceptor  N13      --H13A     .     Please Check
PLAT420_ALERT_2_C D-H Bond Without Acceptor  N17      --H17A     .     Please Check
PLAT420_ALERT_2_C D-H Bond Without Acceptor  N17      --H17B     .     Please Check
PLAT420_ALERT_2_C D-H Bond Without Acceptor  N19      --H19B     .     Please Check
PLAT420_ALERT_2_C D-H Bond Without Acceptor  N20      --H20A     .     Please Check
PLAT420_ALERT_2_C D-H Bond Without Acceptor  N20      --H20B     .     Please Check
PLAT420_ALERT_2_C D-H Bond Without Acceptor  N22      --H22B     .     Please Check
PLAT420_ALERT_2_C D-H Bond Without Acceptor  N23      --H23A     .     Please Check
PLAT481_ALERT_4_C Long D...A H-Bond Reported N13      ..SE5      .       3.97 Ang.
PLAT910_ALERT_3_C Missing # of FCF Reflection(s) Below Theta(Min).          8 Note
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600          4 Report
PLAT977_ALERT_2_C Check Negative Difference Density on H4B       .      -0.36 eA-3

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         74 Note
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ...          8 Report
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          3 Info
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          4 Report
PLAT063_ALERT_4_G Crystal Size Possibly too Large for Beam Size ..       0.80 mm
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large      11.56 Why ?
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          1 Report
PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records          1 Report
PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records          1 Report
PLAT187_ALERT_4_G The CIF-Embedded .res File Contains RIGU Records          1 Report
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd  1  )         6% Note
PLAT414_ALERT_2_G Short Intra D-H..H-X       H9A      ..H10E     .       2.12 Ang.
                                                 -x,1-y,1-z  =      2_566 Check
PLAT415_ALERT_2_G Short Inter D-H..H-X       H2D      ..H24C     .       1.98 Ang.
                                                1-x,1-y,1-z  =      2_666 Check
PLAT480_ALERT_4_G Long H...A H-Bond Reported H5B      ..SE4      .       3.15 Ang.
PLAT480_ALERT_4_G Long H...A H-Bond Reported H13A     ..SE5      .       3.14 Ang.
PLAT480_ALERT_4_G Long H...A H-Bond Reported H17A     ..SE3      .       3.01 Ang.
PLAT480_ALERT_4_G Long H...A H-Bond Reported H17B     ..SE7      .       3.07 Ang.
PLAT480_ALERT_4_G Long H...A H-Bond Reported H22B     ..SE2      .       3.10 Ang.
PLAT480_ALERT_4_G Long H...A H-Bond Reported H1C      ..SE8      .       3.14 Ang.
PLAT480_ALERT_4_G Long H...A H-Bond Reported H12C     ..SE6      .       3.05 Ang.
PLAT480_ALERT_4_G Long H...A H-Bond Reported H13D     ..SE8      .       3.07 Ang.
PLAT480_ALERT_4_G Long H...A H-Bond Reported H6D      ..SE4      .       3.01 Ang.
PLAT480_ALERT_4_G Long H...A H-Bond Reported H10D     ..SE8      .       2.99 Ang.
PLAT480_ALERT_4_G Long H...A H-Bond Reported H6AA     ..SE4      .       2.99 Ang.
PLAT480_ALERT_4_G Long H...A H-Bond Reported H24D     ..SE7      .       3.17 Ang.
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          2 Note
PLAT802_ALERT_4_G CIF Input Record(s) with more than 80 Characters          2 Info
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............        193 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         38 Note
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          0 Info

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
  19 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  30 ALERT level G = General information/check it is not something unexpected

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  22 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
  21 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check

---

Computing details

Data collection: APEX4 (Bruker, 2021); cell refinement: SAINT (Bruker, 2016); data reduction: SAINT (Bruker, 2016); program(s) used to solve structure: SHELXT2018/2 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL (Sheldrick, 2015b); molecular graphics: Olex2 (Dolomanov et al., 2009); software used to prepare material for publication: Olex2 (Dolomanov et al., 2009).

Poly[[tricosa(µ-ethylenediamine)dodecalithium] bis[octaselenidotetraferrate(II/III)]]

Crystal data

[Li6(C2H8N2)11.5][Fe4Se8]	Z = 2
Mr = 1587.91	F(000) = 1570
Triclinic, P1	Dx = 1.824 Mg m^−3
a = 11.495 (2) Å	Mo Kα radiation, λ = 0.71073 Å
b = 11.665 (3) Å	Cell parameters from 9368 reflections
c = 22.233 (5) Å	θ = 2.4–25.4°
α = 92.885 (8)°	µ = 6.06 mm^−1
β = 92.383 (7)°	T = 100 K
γ = 103.510 (7)°	Block, dark black
V = 2890.9 (11) Å^3	0.8 × 0.6 × 0.4 mm

Data collection

Bruker APEXII CCD diffractometer	9144 reflections with I > 2σ(I)
Radiation source: sealed X-ray tube	Rint = 0.081
φ and ω scans	θmax = 25.5°, θmin = 2.2°
Absorption correction: multi-scan (SADABS; Krause et al., 2015)	h = −13→13
Tmin = 0.323, Tmax = 0.745	k = −14→14
178309 measured reflections	l = −26→26
10708 independent reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.030	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.059	w = 1/[σ^2(Fo^2) + 11.5642P] where P = (Fo^2 + 2Fc^2)/3
S = 1.10	(Δ/σ)max = 0.002
10708 reflections	Δρmax = 0.65 e Å^−3
752 parameters	Δρmin = −0.64 e Å^−3
193 restraints

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Se1	0.23309 (3)	−0.31834 (3)	0.82278 (2)	0.00859 (8)
Se2	0.51559 (3)	−0.44704 (3)	0.80634 (2)	0.01022 (8)
Se3	0.47570 (3)	0.02579 (3)	0.62160 (2)	0.01098 (8)
Se4	0.36270 (3)	−0.31909 (3)	0.66142 (2)	0.00930 (8)
Se5	0.28008 (3)	0.02291 (3)	0.88460 (2)	0.01085 (8)
Se6	0.51956 (3)	−0.09741 (3)	0.78576 (2)	0.00885 (8)
Se7	0.19676 (3)	−0.08788 (3)	0.71572 (2)	0.00948 (8)
Se8	0.00915 (3)	−0.41635 (3)	0.67346 (2)	0.01008 (8)
Fe1	0.42062 (4)	−0.30404 (5)	0.77046 (2)	0.00816 (11)
Fe2	0.18670 (4)	−0.29485 (5)	0.71569 (2)	0.00838 (11)
Fe3	0.39696 (4)	−0.11194 (5)	0.69146 (2)	0.00849 (11)
Fe4	0.30805 (4)	−0.11068 (5)	0.80853 (2)	0.00818 (11)
N1	0.4973 (3)	0.8434 (3)	0.94248 (15)	0.0136 (7)
H1A	0.448 (3)	0.892 (3)	0.9340 (18)	0.016*
H1B	0.490 (4)	0.802 (3)	0.9063 (10)	0.016*
N2	0.6222 (3)	0.8083 (3)	0.57712 (14)	0.0126 (7)
H2A	0.591 (3)	0.873 (2)	0.5816 (18)	0.015*
H2B	0.571 (3)	0.757 (3)	0.5986 (16)	0.015*
N3	0.5391 (3)	0.2755 (3)	0.90791 (14)	0.0138 (7)
H3A	0.534 (4)	0.3467 (19)	0.8947 (18)	0.017*
H3B	0.4601 (13)	0.238 (3)	0.9060 (19)	0.017*
N4	−0.0699 (3)	0.8309 (3)	0.61730 (15)	0.0139 (7)
H4A	−0.026 (3)	0.891 (2)	0.6417 (15)	0.017*
H4B	−0.039 (3)	0.772 (3)	0.6314 (18)	0.017*
N5	0.1591 (3)	0.5663 (3)	0.52773 (15)	0.0157 (7)
H5A	0.223 (2)	0.534 (3)	0.5327 (19)	0.019*
H5B	0.146 (4)	0.585 (4)	0.5667 (7)	0.019*
N7	0.3681 (3)	0.5696 (3)	0.94751 (15)	0.0156 (7)
H7A	0.425 (3)	0.562 (4)	0.9216 (15)	0.019*
H7B	0.313 (3)	0.594 (4)	0.9239 (16)	0.019*
N8	0.2417 (3)	1.0029 (3)	0.32400 (15)	0.0135 (7)
H8A	0.3213 (12)	1.006 (4)	0.3250 (19)	0.016*
H8B	0.205 (3)	0.982 (4)	0.2869 (9)	0.016*
N9	0.1297 (3)	0.7187 (3)	0.40169 (14)	0.0118 (7)
H9A	0.0574 (19)	0.734 (4)	0.4077 (18)	0.014*
H9B	0.110 (3)	0.6404 (12)	0.3901 (18)	0.014*
N10	−0.1535 (3)	0.5881 (3)	0.81593 (15)	0.0135 (7)
H10A	−0.2307 (14)	0.574 (4)	0.8008 (17)	0.016*
H10B	−0.101 (3)	0.591 (4)	0.7863 (13)	0.016*
N12	0.0773 (3)	0.1331 (3)	0.78714 (17)	0.0180 (8)
H12A	0.134 (3)	0.111 (4)	0.8107 (16)	0.022*
H12B	0.063 (4)	0.084 (3)	0.7533 (12)	0.022*
N13	0.2564 (3)	0.3522 (3)	0.86096 (15)	0.0153 (7)
H13A	0.290 (3)	0.290 (3)	0.8659 (19)	0.018*
H13B	0.317 (3)	0.413 (3)	0.8513 (19)	0.018*
N14	0.0117 (3)	0.4141 (3)	0.79762 (15)	0.0134 (7)
H14A	0.000 (4)	0.448 (3)	0.7626 (11)	0.016*
H14B	0.064 (3)	0.468 (3)	0.8216 (15)	0.016*
N15	0.4007 (3)	0.7894 (3)	0.49376 (15)	0.0146 (7)
H15A	0.409 (4)	0.824 (3)	0.5317 (8)	0.018*
H15B	0.425 (4)	0.849 (3)	0.4688 (16)	0.018*
N16	0.0241 (3)	0.7795 (3)	0.91254 (15)	0.0146 (7)
H16A	0.077 (3)	0.8511 (19)	0.9124 (19)	0.018*
H16B	0.064 (3)	0.736 (3)	0.8897 (16)	0.018*
N17	0.1663 (3)	0.8433 (3)	0.55308 (15)	0.0163 (7)
H17A	0.234 (2)	0.898 (3)	0.5658 (18)	0.020*
H17B	0.150 (4)	0.802 (3)	0.5863 (12)	0.020*
N18	0.7145 (3)	0.7742 (3)	0.89574 (16)	0.0162 (7)
H18A	0.685 (4)	0.810 (4)	0.8649 (13)	0.019*
H18B	0.659 (3)	0.705 (2)	0.8959 (19)	0.019*
N19	0.2420 (3)	0.7809 (3)	0.99544 (16)	0.0174 (7)
H19A	0.248 (4)	0.814 (4)	0.9592 (10)	0.021*
H19B	0.240 (4)	0.842 (3)	1.0221 (15)	0.021*
N20	−0.0885 (4)	−0.1079 (3)	0.80260 (17)	0.0193 (8)
H20A	−0.019 (4)	−0.115 (4)	0.789 (2)	0.023*
H20B	−0.142 (4)	−0.108 (4)	0.775 (2)	0.023*
N21	0.7131 (3)	0.6615 (3)	0.68026 (14)	0.0129 (7)
H21A	0.784 (2)	0.657 (4)	0.6988 (17)	0.015*
H21B	0.650 (2)	0.646 (4)	0.7040 (15)	0.015*
N22	0.4619 (3)	0.2194 (3)	0.77482 (15)	0.0156 (7)
H22A	0.416 (3)	0.152 (2)	0.7881 (18)	0.019*
H22B	0.433 (4)	0.280 (3)	0.7899 (18)	0.019*
N23	0.5410 (3)	0.3981 (3)	0.67015 (15)	0.0141 (7)
H23A	0.489 (3)	0.425 (4)	0.6460 (16)	0.017*
H23B	0.542 (4)	0.438 (3)	0.7062 (10)	0.017*
C1	0.6909 (3)	0.5686 (3)	0.63090 (17)	0.0123 (8)
H1C	0.762564	0.580950	0.606620	0.015*
H1D	0.623310	0.579231	0.604416	0.015*
C2	0.6124 (3)	0.7679 (4)	0.51350 (17)	0.0177 (9)
H2C	0.661928	0.709742	0.507613	0.021*
H2D	0.645166	0.835994	0.489397	0.021*
C3	0.2137 (3)	0.3794 (4)	0.92042 (18)	0.0173 (9)
H3C	0.176491	0.303972	0.937863	0.021*
H3D	0.150301	0.422983	0.914353	0.021*
C4	0.5863 (3)	0.2379 (4)	0.79921 (17)	0.0136 (8)
H4C	0.628153	0.320933	0.794129	0.016*
H4D	0.626567	0.186916	0.774797	0.016*
C5	0.1255 (3)	0.6950 (4)	0.99522 (18)	0.0180 (9)
H5C	0.113172	0.668570	1.036583	0.022*
H5D	0.128743	0.625057	0.968781	0.022*
C6	0.6203 (3)	0.9169 (3)	0.95251 (17)	0.0140 (8)
H6A	0.627267	0.963798	0.991428	0.017*
H6B	0.637259	0.972722	0.920102	0.017*
C7	0.0182 (3)	0.7406 (4)	0.97419 (18)	0.0175 (9)
H7C	−0.055347	0.677252	0.976673	0.021*
H7D	0.011857	0.807642	1.001954	0.021*
C8	−0.0500 (3)	0.8437 (4)	0.55319 (18)	0.0155 (8)
H8C	−0.108237	0.885511	0.536073	0.019*
H8D	−0.066662	0.764026	0.532432	0.019*
C9	−0.0345 (4)	0.1159 (4)	0.8184 (2)	0.0183 (9)
H9C	−0.098390	0.127796	0.789821	0.022*
H9D	−0.024173	0.177812	0.851663	0.022*
C11	0.1833 (4)	0.7927 (3)	0.35333 (17)	0.0151 (8)
H11A	0.136081	0.765971	0.314823	0.018*
H11B	0.265987	0.783963	0.348170	0.018*
C12	0.6014 (3)	0.2127 (3)	0.86527 (16)	0.0121 (8)
H12C	0.572022	0.126766	0.869137	0.015*
H12D	0.687953	0.233809	0.877319	0.015*
C13	0.0556 (3)	0.4759 (3)	0.50163 (17)	0.0119 (8)
H13C	0.041653	0.406652	0.526690	0.014*
H13D	0.072700	0.449422	0.460623	0.014*
C14	−0.1363 (4)	0.4963 (3)	0.85624 (17)	0.0143 (8)
H14C	−0.211055	0.469010	0.877347	0.017*
H14D	−0.072224	0.532640	0.887239	0.017*
C15	−0.1040 (3)	0.3892 (3)	0.82603 (18)	0.0143 (8)
H15C	−0.102545	0.330553	0.856564	0.017*
H15D	−0.167734	0.352795	0.794877	0.017*
C16	0.0761 (3)	0.9104 (3)	0.53955 (18)	0.0153 (8)
H16C	0.077291	0.927622	0.496395	0.018*
H16D	0.096934	0.986740	0.563707	0.018*
C17	0.4843 (4)	0.7115 (4)	0.48997 (19)	0.0207 (9)
H17C	0.485777	0.683582	0.447283	0.025*
H17D	0.453212	0.641405	0.513020	0.025*
C18	0.6626 (3)	0.4420 (3)	0.64901 (17)	0.0132 (8)
H18C	0.673124	0.390264	0.613966	0.016*
H18D	0.721579	0.434751	0.681476	0.016*
C19	−0.0765 (4)	−0.0038 (4)	0.8445 (2)	0.0218 (9)
H19C	−0.019529	−0.009323	0.878198	0.026*
H19D	−0.155264	−0.007029	0.861602	0.026*
C20	0.7115 (3)	0.8423 (3)	0.95328 (17)	0.0142 (8)
H20C	0.791911	0.894470	0.963200	0.017*
H20D	0.693641	0.786626	0.985673	0.017*
C22	0.3085 (4)	0.4515 (4)	0.96621 (18)	0.0179 (9)
H22C	0.270339	0.461047	1.004661	0.021*
H22D	0.370199	0.406516	0.973909	0.021*
C23	0.1855 (3)	0.9217 (3)	0.36872 (18)	0.0134 (8)
H23C	0.102221	0.929384	0.372773	0.016*
H23D	0.229333	0.945997	0.408313	0.016*
Li1	0.7577 (5)	0.8246 (6)	0.6421 (3)	0.0141 (14)
Li2	0.4064 (6)	0.7262 (6)	1.0017 (3)	0.0162 (14)
Li5	0.2141 (5)	0.7278 (6)	0.4896 (3)	0.0129 (13)
Li6	−0.1309 (5)	0.7527 (6)	0.8581 (3)	0.0154 (14)
Li4	0.1373 (6)	0.3128 (6)	0.7847 (3)	0.0170 (14)
N6	0.2336 (6)	0.3899 (6)	0.71564 (18)	0.0195 (9)	0.935 (8)
H6C	0.3101 (18)	0.383 (4)	0.721 (2)	0.023*	0.935 (8)
H6D	0.239 (4)	0.4674 (15)	0.725 (2)	0.023*	0.935 (8)
C10	0.2073 (5)	0.3661 (4)	0.64990 (19)	0.0177 (10)	0.935 (8)
H10C	0.277723	0.405388	0.628182	0.021*	0.935 (8)
H10D	0.138889	0.399250	0.637314	0.021*	0.935 (8)
C21	0.1775 (4)	0.2355 (4)	0.6335 (2)	0.0198 (11)	0.935 (8)
H21C	0.106329	0.196734	0.654849	0.024*	0.935 (8)
H21D	0.157330	0.221581	0.589634	0.024*	0.935 (8)
N24	0.2752 (4)	0.1837 (4)	0.6490 (3)	0.0335 (13)	0.935 (8)
H24A	0.276 (5)	0.186 (5)	0.6897 (6)	0.040*	0.935 (8)
H24B	0.271 (5)	0.1061 (15)	0.640 (2)	0.040*	0.935 (8)
Li3	0.4551 (6)	0.2192 (6)	0.6823 (3)	0.0170 (14)
N6A	0.221 (8)	0.375 (8)	0.7090 (15)	0.020 (4)	0.065 (8)
H6AA	0.235880	0.454990	0.711734	0.024*	0.065 (8)
H6AB	0.293028	0.354976	0.708873	0.024*	0.065 (8)
C10A	0.155 (6)	0.332 (7)	0.6506 (16)	0.021 (3)	0.065 (8)
H10E	0.082052	0.271092	0.658274	0.025*	0.065 (8)
H10F	0.129397	0.398155	0.632669	0.025*	0.065 (8)
C21A	0.224 (4)	0.280 (5)	0.6064 (18)	0.022 (3)	0.065 (8)
H21E	0.166901	0.235314	0.574121	0.026*	0.065 (8)
H21F	0.278237	0.345660	0.587620	0.026*	0.065 (8)
N24A	0.294 (4)	0.203 (5)	0.629 (3)	0.025 (3)	0.065 (8)
H24C	0.306951	0.161916	0.595230	0.030*	0.065 (8)
H24D	0.240096	0.150678	0.649050	0.030*	0.065 (8)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Se1	0.00745 (17)	0.01009 (19)	0.00859 (18)	0.00206 (14)	0.00235 (13)	0.00248 (14)
Se2	0.00890 (18)	0.01060 (19)	0.01223 (19)	0.00395 (15)	0.00204 (14)	0.00199 (15)
Se3	0.01273 (18)	0.01107 (19)	0.01146 (18)	0.00579 (15)	0.00575 (14)	0.00452 (15)
Se4	0.00803 (17)	0.01185 (19)	0.00829 (18)	0.00278 (14)	0.00216 (13)	−0.00026 (14)
Se5	0.01063 (18)	0.0120 (2)	0.00995 (18)	0.00294 (15)	0.00167 (14)	−0.00080 (15)
Se6	0.00723 (17)	0.00982 (19)	0.00919 (18)	0.00113 (14)	0.00079 (13)	0.00152 (14)
Se7	0.00895 (17)	0.01200 (19)	0.00890 (18)	0.00486 (15)	0.00133 (14)	0.00209 (15)
Se8	0.00716 (17)	0.0118 (2)	0.01137 (18)	0.00250 (15)	−0.00047 (14)	0.00072 (15)
Fe1	0.0070 (2)	0.0093 (3)	0.0088 (3)	0.0025 (2)	0.0019 (2)	0.0016 (2)
Fe2	0.0068 (2)	0.0102 (3)	0.0083 (3)	0.0021 (2)	0.0010 (2)	0.0007 (2)
Fe3	0.0081 (2)	0.0097 (3)	0.0083 (3)	0.0029 (2)	0.0020 (2)	0.0020 (2)
Fe4	0.0081 (2)	0.0090 (3)	0.0078 (3)	0.0023 (2)	0.0014 (2)	0.0015 (2)
N1	0.0103 (16)	0.0163 (19)	0.0150 (17)	0.0044 (14)	0.0014 (13)	0.0031 (14)
N2	0.0105 (16)	0.0159 (18)	0.0134 (17)	0.0074 (14)	0.0009 (13)	0.0005 (14)
N3	0.0100 (16)	0.0203 (19)	0.0124 (17)	0.0060 (14)	0.0001 (13)	0.0021 (14)
N4	0.0136 (17)	0.0142 (18)	0.0149 (17)	0.0045 (14)	0.0004 (13)	0.0041 (14)
N5	0.0135 (17)	0.0185 (19)	0.0142 (17)	0.0022 (14)	−0.0012 (14)	0.0010 (15)
N7	0.0177 (18)	0.0172 (19)	0.0129 (17)	0.0050 (15)	0.0022 (14)	0.0036 (14)
N8	0.0129 (16)	0.0155 (18)	0.0126 (17)	0.0041 (14)	0.0004 (13)	0.0034 (14)
N9	0.0103 (16)	0.0101 (17)	0.0144 (17)	0.0009 (14)	0.0015 (13)	0.0028 (14)
N10	0.0093 (16)	0.0172 (18)	0.0171 (18)	0.0081 (14)	0.0031 (13)	0.0045 (14)
N12	0.0160 (18)	0.0123 (18)	0.028 (2)	0.0057 (15)	0.0062 (15)	0.0043 (15)
N13	0.0128 (17)	0.0168 (19)	0.0176 (18)	0.0045 (14)	0.0067 (14)	0.0053 (15)
N14	0.0099 (16)	0.0141 (18)	0.0169 (18)	0.0031 (14)	0.0019 (13)	0.0055 (14)
N15	0.0120 (16)	0.0206 (19)	0.0119 (17)	0.0044 (14)	0.0017 (13)	0.0032 (14)
N16	0.0079 (16)	0.0178 (19)	0.0180 (18)	0.0027 (14)	0.0013 (13)	0.0015 (15)
N17	0.0138 (17)	0.023 (2)	0.0137 (17)	0.0068 (15)	0.0013 (14)	0.0022 (15)
N18	0.0081 (16)	0.0187 (19)	0.0211 (19)	0.0029 (14)	−0.0002 (14)	−0.0029 (15)
N19	0.0148 (17)	0.021 (2)	0.0158 (18)	0.0020 (15)	0.0009 (14)	0.0042 (15)
N20	0.025 (2)	0.0123 (18)	0.021 (2)	0.0047 (16)	−0.0019 (16)	0.0015 (15)
N21	0.0092 (16)	0.0157 (18)	0.0143 (17)	0.0036 (14)	0.0017 (13)	0.0028 (14)
N22	0.0154 (17)	0.0153 (19)	0.0153 (18)	0.0018 (14)	−0.0009 (14)	0.0044 (14)
N23	0.0164 (17)	0.0138 (18)	0.0118 (17)	0.0029 (14)	0.0005 (14)	0.0003 (14)
C1	0.0104 (18)	0.014 (2)	0.0123 (19)	0.0033 (16)	0.0016 (15)	0.0011 (16)
C2	0.0113 (19)	0.029 (2)	0.014 (2)	0.0075 (18)	−0.0002 (16)	−0.0001 (18)
C3	0.014 (2)	0.020 (2)	0.019 (2)	0.0035 (17)	0.0080 (16)	0.0029 (17)
C4	0.0127 (19)	0.015 (2)	0.014 (2)	0.0040 (16)	0.0027 (15)	0.0009 (16)
C5	0.018 (2)	0.020 (2)	0.015 (2)	0.0017 (18)	0.0015 (16)	0.0050 (17)
C6	0.016 (2)	0.013 (2)	0.0120 (19)	0.0021 (16)	−0.0002 (15)	0.0010 (16)
C7	0.014 (2)	0.024 (2)	0.014 (2)	0.0031 (17)	0.0062 (16)	0.0004 (17)
C8	0.015 (2)	0.014 (2)	0.019 (2)	0.0056 (17)	−0.0013 (16)	0.0001 (17)
C9	0.016 (2)	0.011 (2)	0.028 (2)	0.0025 (17)	0.0021 (17)	0.0045 (18)
C11	0.019 (2)	0.014 (2)	0.012 (2)	0.0027 (17)	0.0023 (16)	0.0026 (16)
C12	0.0121 (19)	0.014 (2)	0.0126 (19)	0.0078 (16)	0.0002 (15)	0.0007 (16)
C13	0.0121 (19)	0.012 (2)	0.0115 (19)	0.0013 (16)	0.0025 (15)	0.0016 (15)
C14	0.019 (2)	0.011 (2)	0.015 (2)	0.0054 (16)	0.0036 (16)	0.0024 (16)
C15	0.0102 (18)	0.014 (2)	0.019 (2)	0.0027 (16)	0.0039 (15)	0.0031 (17)
C16	0.017 (2)	0.013 (2)	0.017 (2)	0.0044 (17)	0.0036 (16)	0.0052 (17)
C17	0.016 (2)	0.032 (3)	0.015 (2)	0.0097 (19)	−0.0016 (16)	−0.0083 (18)
C18	0.0135 (19)	0.013 (2)	0.0132 (19)	0.0050 (16)	−0.0014 (15)	−0.0001 (16)
C19	0.025 (2)	0.013 (2)	0.029 (2)	0.0053 (18)	0.0082 (19)	0.0025 (18)
C20	0.0130 (19)	0.015 (2)	0.015 (2)	0.0037 (16)	−0.0010 (15)	0.0009 (16)
C22	0.021 (2)	0.018 (2)	0.014 (2)	0.0029 (18)	0.0031 (16)	0.0046 (17)
C23	0.0102 (18)	0.013 (2)	0.017 (2)	0.0028 (16)	0.0012 (15)	0.0023 (16)
Li1	0.009 (3)	0.017 (4)	0.018 (3)	0.006 (3)	−0.001 (3)	0.004 (3)
Li2	0.015 (3)	0.020 (4)	0.013 (3)	0.002 (3)	0.001 (3)	0.003 (3)
Li5	0.011 (3)	0.016 (3)	0.010 (3)	0.001 (3)	−0.001 (2)	0.000 (3)
Li6	0.007 (3)	0.015 (4)	0.023 (4)	0.002 (3)	0.000 (3)	−0.003 (3)
Li4	0.011 (3)	0.014 (4)	0.025 (3)	0.001 (3)	0.001 (3)	−0.002 (3)
N6	0.020 (2)	0.019 (3)	0.0166 (19)	−0.0016 (17)	0.0021 (17)	−0.0056 (17)
C10	0.013 (2)	0.020 (2)	0.021 (2)	0.0058 (18)	−0.0039 (17)	0.0005 (18)
C21	0.019 (2)	0.020 (2)	0.021 (2)	0.0077 (18)	−0.0066 (18)	−0.0024 (18)
N24	0.015 (2)	0.015 (2)	0.072 (3)	0.0062 (17)	−0.001 (2)	0.007 (2)
Li3	0.017 (3)	0.016 (4)	0.020 (4)	0.008 (3)	0.001 (3)	−0.002 (3)
N6A	0.017 (6)	0.019 (6)	0.022 (5)	0.002 (6)	−0.002 (5)	−0.002 (5)
C10A	0.017 (5)	0.019 (5)	0.025 (4)	0.004 (5)	−0.005 (4)	−0.003 (5)
C21A	0.016 (5)	0.017 (5)	0.034 (5)	0.007 (4)	−0.004 (5)	0.001 (5)
N24A	0.018 (6)	0.017 (6)	0.041 (6)	0.006 (5)	−0.004 (6)	0.005 (6)

Geometric parameters (Å, º)

Se1—Fe1	2.4674 (7)	N21—H21A	0.909 (10)
Se1—Fe2	2.4611 (8)	N21—H21B	0.908 (10)
Se1—Fe4	2.4157 (8)	N21—C1	1.473 (5)
Se2—Fe1	2.3502 (7)	N21—Li1	2.084 (7)
Se3—Fe3	2.3456 (7)	N22—H22A	0.905 (10)
Se3—Li3	2.634 (7)	N22—H22B	0.907 (10)
Se4—Fe1	2.4739 (8)	N22—C4	1.471 (5)
Se4—Fe2	2.4629 (7)	N22—Li3	2.055 (8)
Se4—Fe3	2.4108 (8)	N23—H23A	0.906 (10)
Se5—Fe4	2.3251 (8)	N23—H23B	0.906 (10)
Se6—Fe1	2.4133 (8)	N23—C18	1.477 (5)
Se6—Fe3	2.4531 (8)	N23—Li3	2.126 (8)
Se6—Fe4	2.4752 (8)	C1—H1C	0.9900
Se7—Fe2	2.3899 (8)	C1—H1D	0.9900
Se7—Fe3	2.4608 (8)	C1—C18	1.516 (5)
Se7—Fe4	2.4414 (7)	C2—H2C	0.9900
Se8—Fe2	2.3262 (7)	C2—H2D	0.9900
Fe1—Fe2	2.9327 (9)	C2—C17	1.524 (5)
Fe1—Fe3	2.9702 (9)	C3—H3C	0.9900
Fe1—Fe4	2.9566 (9)	C3—H3D	0.9900
Fe2—Fe3	2.9154 (9)	C3—C22	1.524 (6)
Fe2—Fe4	2.9556 (9)	C4—H4C	0.9900
Fe3—Fe4	2.8362 (9)	C4—H4D	0.9900
N1—H1A	0.907 (10)	C4—C12	1.523 (5)
N1—H1B	0.908 (10)	C5—H5C	0.9900
N1—C6	1.474 (5)	C5—H5D	0.9900
N1—Li2	2.079 (7)	C5—C7	1.519 (5)
N2—H2A	0.907 (10)	C6—H6A	0.9900
N2—H2B	0.907 (10)	C6—H6B	0.9900
N2—C2	1.460 (5)	C6—C20	1.511 (5)
N2—Li1	2.049 (7)	C7—H7C	0.9900
N3—H3A	0.909 (10)	C7—H7D	0.9900
N3—H3B	0.909 (10)	C8—H8C	0.9900
N3—C12	1.476 (5)	C8—H8D	0.9900
N3—Li2^i	2.082 (7)	C8—C16	1.527 (5)
N4—H4A	0.906 (10)	C9—H9C	0.9900
N4—H4B	0.907 (10)	C9—H9D	0.9900
N4—C8	1.463 (5)	C9—C19	1.519 (5)
N4—Li1^ii	2.065 (7)	C11—H11A	0.9900
N5—H5A	0.908 (10)	C11—H11B	0.9900
N5—H5B	0.908 (10)	C11—C23	1.521 (5)
N5—C13	1.470 (5)	C12—H12C	0.9900
N5—Li5	2.077 (7)	C12—H12D	0.9900
N7—H7A	0.907 (10)	C13—C13^vi	1.513 (7)
N7—H7B	0.908 (10)	C13—H13C	0.9900
N7—C22	1.477 (5)	C13—H13D	0.9900
N7—Li2	2.085 (8)	C14—H14C	0.9900
N8—H8A	0.907 (10)	C14—H14D	0.9900
N8—H8B	0.906 (10)	C14—C15	1.518 (5)
N8—C23	1.471 (5)	C15—H15C	0.9900
N8—Li1^iii	2.111 (8)	C15—H15D	0.9900
N9—H9A	0.906 (10)	C16—H16C	0.9900
N9—H9B	0.910 (10)	C16—H16D	0.9900
N9—C11	1.476 (5)	C17—H17C	0.9900
N9—Li5	2.133 (7)	C17—H17D	0.9900
N10—H10A	0.909 (7)	C18—H18C	0.9900
N10—H10B	0.910 (7)	C18—H18D	0.9900
N10—C14	1.474 (5)	C19—H19C	0.9900
N10—Li6	2.049 (8)	C19—H19D	0.9900
N12—H12A	0.905 (10)	C20—H20C	0.9900
N12—H12B	0.908 (10)	C20—H20D	0.9900
N12—C9	1.464 (5)	C22—H22C	0.9900
N12—Li4	2.052 (8)	C22—H22D	0.9900
N13—H13A	0.908 (10)	C23—H23C	0.9900
N13—H13B	0.908 (10)	C23—H23D	0.9900
N13—C3	1.474 (5)	Li1—H2B	2.26 (4)
N13—Li4	2.097 (8)	Li2—H7B	2.31 (4)
N14—H14A	0.908 (10)	Li4—H14B	2.30 (4)
N14—H14B	0.902 (10)	Li4—N6	2.051 (8)
N14—C15	1.469 (5)	Li4—N6A	2.05 (2)
N14—Li4	2.088 (7)	N6—H6C	0.907 (10)
N15—H15A	0.909 (10)	N6—H6D	0.903 (10)
N15—H15B	0.909 (10)	N6—C10	1.479 (6)
N15—C17	1.470 (5)	C10—H10C	0.9900
N15—Li5	2.094 (7)	C10—H10D	0.9900
N16—H16A	0.909 (10)	C10—C21	1.504 (6)
N16—H16B	0.908 (10)	C21—H21C	0.9900
N16—C7	1.465 (5)	C21—H21D	0.9900
N16—Li6	2.064 (7)	C21—N24	1.431 (6)
N17—H17A	0.907 (10)	N24—H24A	0.902 (10)
N17—H17B	0.908 (10)	N24—H24B	0.906 (10)
N17—C16	1.468 (5)	N24—Li3	2.107 (8)
N17—Li5	2.080 (7)	Li3—H24A	2.01 (6)
N18—H18A	0.909 (10)	Li3—N24A	2.12 (2)
N18—H18B	0.907 (10)	N6A—H6AA	0.9100
N18—C20	1.477 (5)	N6A—H6AB	0.9100
N18—Li6^iv	2.058 (7)	N6A—C10A	1.48 (2)
N19—H19A	0.910 (10)	C10A—H10E	0.9900
N19—H19B	0.907 (10)	C10A—H10F	0.9900
N19—C5	1.472 (5)	C10A—C21A	1.48 (2)
N19—Li2	2.133 (7)	C21A—H21E	0.9900
N20—H20A	0.89 (5)	C21A—H21F	0.9900
N20—H20B	0.85 (5)	C21A—N24A	1.44 (2)
N20—C19	1.469 (6)	N24A—H24C	0.9100
N20—Li6^v	2.070 (7)	N24A—H24D	0.9100
Fe2—Se1—Fe1	73.03 (2)	C18—C1—H1D	108.1
Fe4—Se1—Fe1	74.52 (2)	N2—C2—H2C	108.9
Fe4—Se1—Fe2	74.60 (2)	N2—C2—H2D	108.9
Fe3—Se3—Li3	98.63 (15)	N2—C2—C17	113.6 (3)
Fe2—Se4—Fe1	72.89 (2)	H2C—C2—H2D	107.7
Fe3—Se4—Fe1	74.89 (2)	C17—C2—H2C	108.9
Fe3—Se4—Fe2	73.47 (2)	C17—C2—H2D	108.9
Fe1—Se6—Fe3	75.23 (2)	N13—C3—H3C	108.3
Fe1—Se6—Fe4	74.42 (2)	N13—C3—H3D	108.3
Fe3—Se6—Fe4	70.27 (2)	N13—C3—C22	115.9 (3)
Fe2—Se7—Fe3	73.87 (2)	H3C—C3—H3D	107.4
Fe2—Se7—Fe4	75.43 (2)	C22—C3—H3C	108.3
Fe4—Se7—Fe3	70.70 (2)	C22—C3—H3D	108.3
Se1—Fe1—Se4	105.83 (3)	N22—C4—H4C	108.4
Se1—Fe1—Fe2	53.39 (2)	N22—C4—H4D	108.4
Se1—Fe1—Fe3	97.87 (2)	N22—C4—C12	115.7 (3)
Se1—Fe1—Fe4	51.944 (18)	H4C—C4—H4D	107.4
Se2—Fe1—Se1	108.31 (2)	C12—C4—H4C	108.4
Se2—Fe1—Se4	117.08 (3)	C12—C4—H4D	108.4
Se2—Fe1—Se6	119.59 (3)	N19—C5—H5C	108.5
Se2—Fe1—Fe2	138.02 (3)	N19—C5—H5D	108.5
Se2—Fe1—Fe3	153.78 (3)	N19—C5—C7	115.1 (3)
Se2—Fe1—Fe4	143.63 (3)	H5C—C5—H5D	107.5
Se4—Fe1—Fe2	53.381 (17)	C7—C5—H5C	108.5
Se4—Fe1—Fe3	51.589 (19)	C7—C5—H5D	108.5
Se4—Fe1—Fe4	98.75 (2)	N1—C6—H6A	109.3
Se6—Fe1—Se1	103.23 (2)	N1—C6—H6B	109.3
Se6—Fe1—Se4	101.23 (2)	N1—C6—C20	111.5 (3)
Se6—Fe1—Fe2	102.13 (2)	H6A—C6—H6B	108.0
Se6—Fe1—Fe3	53.00 (2)	C20—C6—H6A	109.3
Se6—Fe1—Fe4	53.75 (2)	C20—C6—H6B	109.3
Fe2—Fe1—Fe3	59.189 (18)	N16—C7—C5	113.9 (3)
Fe2—Fe1—Fe4	60.25 (2)	N16—C7—H7C	108.8
Fe4—Fe1—Fe3	57.18 (2)	N16—C7—H7D	108.8
Se1—Fe2—Se4	106.37 (2)	C5—C7—H7C	108.8
Se1—Fe2—Fe1	53.582 (17)	C5—C7—H7D	108.8
Se1—Fe2—Fe3	99.46 (2)	H7C—C7—H7D	107.7
Se1—Fe2—Fe4	52.00 (2)	N4—C8—H8C	108.6
Se4—Fe2—Fe1	53.73 (2)	N4—C8—H8D	108.6
Se4—Fe2—Fe3	52.44 (2)	N4—C8—C16	114.7 (3)
Se4—Fe2—Fe4	99.03 (2)	H8C—C8—H8D	107.6
Se7—Fe2—Se1	101.70 (2)	C16—C8—H8C	108.6
Se7—Fe2—Se4	104.06 (2)	C16—C8—H8D	108.6
Se7—Fe2—Fe1	103.32 (2)	N12—C9—H9C	108.4
Se7—Fe2—Fe3	54.18 (2)	N12—C9—H9D	108.4
Se7—Fe2—Fe4	53.076 (19)	N12—C9—C19	115.6 (3)
Se8—Fe2—Se1	116.00 (2)	H9C—C9—H9D	107.4
Se8—Fe2—Se4	112.40 (3)	C19—C9—H9C	108.4
Se8—Fe2—Se7	115.01 (3)	C19—C9—H9D	108.4
Se8—Fe2—Fe1	141.65 (3)	N9—C11—H11A	109.6
Se8—Fe2—Fe3	144.53 (3)	N9—C11—H11B	109.6
Se8—Fe2—Fe4	148.55 (3)	N9—C11—C23	110.4 (3)
Fe1—Fe2—Fe4	60.28 (2)	H11A—C11—H11B	108.1
Fe3—Fe2—Fe1	61.05 (2)	C23—C11—H11A	109.6
Fe3—Fe2—Fe4	57.77 (2)	C23—C11—H11B	109.6
Se3—Fe3—Se4	118.26 (3)	N3—C12—C4	115.6 (3)
Se3—Fe3—Se6	114.85 (3)	N3—C12—H12C	108.4
Se3—Fe3—Se7	108.75 (2)	N3—C12—H12D	108.4
Se3—Fe3—Fe1	150.72 (3)	C4—C12—H12C	108.4
Se3—Fe3—Fe2	143.27 (3)	C4—C12—H12D	108.4
Se3—Fe3—Fe4	137.92 (3)	H12C—C12—H12D	107.4
Se4—Fe3—Se6	101.90 (2)	N5—C13—C13^vi	110.8 (4)
Se4—Fe3—Se7	103.50 (2)	N5—C13—H13C	109.5
Se4—Fe3—Fe1	53.52 (2)	N5—C13—H13D	109.5
Se4—Fe3—Fe2	54.084 (19)	C13^vi—C13—H13C	109.5
Se4—Fe3—Fe4	103.67 (2)	C13^vi—C13—H13D	109.5
Se6—Fe3—Se7	108.66 (3)	H13C—C13—H13D	108.1
Se6—Fe3—Fe1	51.778 (19)	N10—C14—H14C	108.3
Se6—Fe3—Fe2	101.62 (2)	N10—C14—H14D	108.3
Se6—Fe3—Fe4	55.23 (2)	N10—C14—C15	115.8 (3)
Se7—Fe3—Fe1	100.50 (2)	H14C—C14—H14D	107.4
Se7—Fe3—Fe2	51.95 (2)	C15—C14—H14C	108.3
Se7—Fe3—Fe4	54.331 (17)	C15—C14—H14D	108.3
Fe2—Fe3—Fe1	59.76 (2)	N14—C15—C14	114.8 (3)
Fe4—Fe3—Fe1	61.17 (2)	N14—C15—H15C	108.6
Fe4—Fe3—Fe2	61.83 (2)	N14—C15—H15D	108.6
Se1—Fe4—Se6	102.93 (2)	C14—C15—H15C	108.6
Se1—Fe4—Se7	101.53 (2)	C14—C15—H15D	108.6
Se1—Fe4—Fe1	53.54 (2)	H15C—C15—H15D	107.5
Se1—Fe4—Fe2	53.40 (2)	N17—C16—C8	112.3 (3)
Se1—Fe4—Fe3	102.80 (2)	N17—C16—H16C	109.1
Se5—Fe4—Se1	117.39 (3)	N17—C16—H16D	109.1
Se5—Fe4—Se6	114.88 (3)	C8—C16—H16C	109.1
Se5—Fe4—Se7	110.38 (3)	C8—C16—H16D	109.1
Se5—Fe4—Fe1	148.27 (3)	H16C—C16—H16D	107.9
Se5—Fe4—Fe2	144.99 (3)	N15—C17—C2	115.0 (4)
Se5—Fe4—Fe3	139.68 (3)	N15—C17—H17C	108.5
Se6—Fe4—Fe1	51.836 (18)	N15—C17—H17D	108.5
Se6—Fe4—Fe2	99.98 (2)	C2—C17—H17C	108.5
Se6—Fe4—Fe3	54.502 (17)	C2—C17—H17D	108.5
Se7—Fe4—Se6	108.57 (3)	H17C—C17—H17D	107.5
Se7—Fe4—Fe1	101.35 (2)	N23—C18—C1	115.2 (3)
Se7—Fe4—Fe2	51.50 (2)	N23—C18—H18C	108.5
Se7—Fe4—Fe3	54.97 (2)	N23—C18—H18D	108.5
Fe2—Fe4—Fe1	59.48 (2)	C1—C18—H18C	108.5
Fe3—Fe4—Fe1	61.652 (19)	C1—C18—H18D	108.5
Fe3—Fe4—Fe2	60.40 (2)	H18C—C18—H18D	107.5
H1A—N1—H1B	99 (4)	N20—C19—C9	116.5 (4)
C6—N1—H1A	108 (3)	N20—C19—H19C	108.2
C6—N1—H1B	109 (3)	N20—C19—H19D	108.2
C6—N1—Li2	126.1 (3)	C9—C19—H19C	108.2
Li2—N1—H1A	105 (3)	C9—C19—H19D	108.2
Li2—N1—H1B	106 (3)	H19C—C19—H19D	107.3
H2A—N2—H2B	100 (4)	N18—C20—C6	114.0 (3)
C2—N2—H2A	109 (3)	N18—C20—H20C	108.8
C2—N2—H2B	111 (3)	N18—C20—H20D	108.8
C2—N2—Li1	131.7 (3)	C6—C20—H20C	108.8
Li1—N2—H2A	108 (3)	C6—C20—H20D	108.8
Li1—N2—H2B	92 (3)	H20C—C20—H20D	107.7
H3A—N3—H3B	100 (4)	N7—C22—C3	114.5 (3)
C12—N3—H3A	111 (3)	N7—C22—H22C	108.6
C12—N3—H3B	109 (3)	N7—C22—H22D	108.6
C12—N3—Li2^i	114.9 (3)	C3—C22—H22C	108.6
Li2^i—N3—H3A	116 (3)	C3—C22—H22D	108.6
Li2^i—N3—H3B	104 (3)	H22C—C22—H22D	107.6
H4A—N4—H4B	98 (4)	N8—C23—C11	114.3 (3)
C8—N4—H4A	114 (3)	N8—C23—H23C	108.7
C8—N4—H4B	111 (3)	N8—C23—H23D	108.7
C8—N4—Li1^ii	115.7 (3)	C11—C23—H23C	108.7
Li1^ii—N4—H4A	102 (3)	C11—C23—H23D	108.7
Li1^ii—N4—H4B	114 (3)	H23C—C23—H23D	107.6
H5A—N5—H5B	101 (4)	N2—Li1—H2B	23.6 (5)
C13—N5—H5A	110 (3)	N2—Li1—N4^iv	119.8 (3)
C13—N5—H5B	109 (3)	N2—Li1—N8^iii	97.3 (3)
C13—N5—Li5	121.3 (3)	N2—Li1—N21	102.0 (3)
Li5—N5—H5A	109 (3)	N4^iv—Li1—H2B	136.0 (10)
Li5—N5—H5B	105 (3)	N4^iv—Li1—N8^iii	105.9 (3)
H7A—N7—H7B	103 (4)	N4^iv—Li1—N21	101.7 (3)
C22—N7—H7A	109 (3)	N8^iii—Li1—H2B	103.6 (11)
C22—N7—H7B	106 (3)	N21—Li1—H2B	81.1 (7)
C22—N7—Li2	126.1 (3)	N21—Li1—N8^iii	132.1 (3)
Li2—N7—H7A	115 (3)	N1—Li2—N3^i	123.8 (4)
Li2—N7—H7B	93 (3)	N1—Li2—N7	100.6 (3)
H8A—N8—H8B	113 (4)	N1—Li2—H7B	92.4 (10)
C23—N8—H8A	109 (3)	N1—Li2—N19	96.7 (3)
C23—N8—H8B	111 (3)	N3^i—Li2—N7	119.6 (3)
C23—N8—Li1^iii	106.9 (3)	N3^i—Li2—H7B	138.6 (9)
Li1^iii—N8—H8A	101 (3)	N3^i—Li2—N19	109.5 (3)
Li1^iii—N8—H8B	115 (3)	N7—Li2—H7B	23.1 (5)
H9A—N9—H9B	103 (4)	N7—Li2—N19	102.7 (3)
C11—N9—H9A	107 (3)	N19—Li2—H7B	82.3 (7)
C11—N9—H9B	113 (3)	N5—Li5—N9	109.6 (3)
C11—N9—Li5	122.9 (3)	N5—Li5—N15	112.6 (3)
Li5—N9—H9A	105 (3)	N5—Li5—N17	102.1 (3)
Li5—N9—H9B	105 (3)	N15—Li5—N9	114.8 (3)
H10A—N10—H10B	112 (4)	N17—Li5—N9	115.7 (3)
C14—N10—H10A	112 (3)	N17—Li5—N15	101.2 (3)
C14—N10—H10B	108 (3)	N10—Li6—N16	106.0 (3)
C14—N10—Li6	114.3 (3)	N10—Li6—N18^ii	111.6 (3)
Li6—N10—H10A	101 (3)	N10—Li6—N20^vii	115.3 (3)
Li6—N10—H10B	109 (3)	N16—Li6—N20^vii	101.4 (3)
H12A—N12—H12B	108 (4)	N18^ii—Li6—N16	118.9 (4)
C9—N12—H12A	109 (3)	N18^ii—Li6—N20^vii	103.7 (3)
C9—N12—H12B	107 (3)	N12—Li4—N13	101.3 (3)
C9—N12—Li4	105.0 (3)	N12—Li4—N14	117.0 (3)
Li4—N12—H12A	104 (3)	N12—Li4—H14B	132.6 (10)
Li4—N12—H12B	123 (3)	N12—Li4—N6A	117 (3)
H13A—N13—H13B	105 (4)	N13—Li4—H14B	84.9 (7)
C3—N13—H13A	106 (3)	N14—Li4—N13	105.8 (3)
C3—N13—H13B	110 (3)	N14—Li4—H14B	23.1 (5)
C3—N13—Li4	120.5 (3)	N6—Li4—N12	122.4 (4)
Li4—N13—H13A	109 (3)	N6—Li4—N13	105.0 (3)
Li4—N13—H13B	106 (3)	N6—Li4—N14	103.6 (4)
H14A—N14—H14B	107 (4)	N6—Li4—H14B	100.2 (11)
C15—N14—H14A	107 (3)	N6A—Li4—N13	111 (2)
C15—N14—H14B	108 (3)	N6A—Li4—N14	104 (4)
C15—N14—Li4	131.9 (3)	N6A—Li4—H14B	104 (3)
Li4—N14—H14A	108 (3)	Li4—N6—H6C	108 (3)
Li4—N14—H14B	92 (3)	Li4—N6—H6D	102 (3)
H15A—N15—H15B	106 (4)	H6C—N6—H6D	103 (4)
C17—N15—H15A	108 (3)	C10—N6—Li4	128.5 (4)
C17—N15—H15B	108 (3)	C10—N6—H6C	104 (3)
C17—N15—Li5	123.7 (3)	C10—N6—H6D	109 (3)
Li5—N15—H15A	98 (3)	N6—C10—H10C	109.5
Li5—N15—H15B	112 (3)	N6—C10—H10D	109.5
H16A—N16—H16B	99 (4)	N6—C10—C21	110.7 (4)
C7—N16—H16A	109 (3)	H10C—C10—H10D	108.1
C7—N16—H16B	110 (3)	C21—C10—H10C	109.5
C7—N16—Li6	119.8 (3)	C21—C10—H10D	109.5
Li6—N16—H16A	117 (3)	C10—C21—H21C	109.3
Li6—N16—H16B	98 (3)	C10—C21—H21D	109.3
H17A—N17—H17B	102 (4)	H21C—C21—H21D	107.9
C16—N17—H17A	106 (3)	N24—C21—C10	111.8 (4)
C16—N17—H17B	112 (3)	N24—C21—H21C	109.3
C16—N17—Li5	122.6 (3)	N24—C21—H21D	109.3
Li5—N17—H17A	107 (3)	C21—N24—H24A	103 (4)
Li5—N17—H17B	105 (3)	C21—N24—H24B	121 (4)
H18A—N18—H18B	102 (4)	C21—N24—Li3	144.7 (4)
C20—N18—H18A	110 (3)	H24A—N24—H24B	101 (5)
C20—N18—H18B	108 (3)	Li3—N24—H24A	72 (4)
C20—N18—Li6^iv	124.2 (3)	Li3—N24—H24B	94 (4)
Li6^iv—N18—H18A	98 (3)	Se3—Li3—H24A	100.9 (15)
Li6^iv—N18—H18B	112 (3)	N22—Li3—Se3	117.6 (3)
H19A—N19—H19B	104 (4)	N22—Li3—N23	100.7 (3)
C5—N19—H19A	109 (3)	N22—Li3—N24	109.6 (4)
C5—N19—H19B	108 (3)	N22—Li3—H24A	84.5 (5)
C5—N19—Li2	121.3 (3)	N22—Li3—N24A	123 (2)
Li2—N19—H19A	100 (3)	N23—Li3—Se3	129.2 (3)
Li2—N19—H19B	113 (3)	N23—Li3—H24A	115.6 (17)
H20A—N20—H20B	114 (4)	N24—Li3—Se3	88.4 (3)
C19—N20—H20A	113 (3)	N24—Li3—N23	109.9 (3)
C19—N20—H20B	109 (3)	N24—Li3—H24A	25.2 (4)
C19—N20—Li6^v	103.1 (3)	N24A—Li3—Se3	86.1 (15)
Li6^v—N20—H20A	103 (3)	N24A—Li3—N23	100.3 (16)
Li6^v—N20—H20B	114 (3)	Li4—N6A—H6AA	108.3
H21A—N21—H21B	114 (4)	Li4—N6A—H6AB	108.3
C1—N21—H21A	104 (3)	H6AA—N6A—H6AB	107.4
C1—N21—H21B	107 (3)	C10A—N6A—Li4	116 (3)
C1—N21—Li1	107.9 (3)	C10A—N6A—H6AA	108.3
Li1—N21—H21A	103 (3)	C10A—N6A—H6AB	108.3
Li1—N21—H21B	119 (3)	N6A—C10A—H10E	108.6
H22A—N22—H22B	107 (4)	N6A—C10A—H10F	108.6
C4—N22—H22A	110 (3)	H10E—C10A—H10F	107.5
C4—N22—H22B	107 (3)	C21A—C10A—N6A	115 (3)
C4—N22—Li3	110.9 (3)	C21A—C10A—H10E	108.6
Li3—N22—H22A	112 (3)	C21A—C10A—H10F	108.6
Li3—N22—H22B	109 (3)	C10A—C21A—H21E	108.2
H23A—N23—H23B	104 (4)	C10A—C21A—H21F	108.2
C18—N23—H23A	108 (3)	H21E—C21A—H21F	107.3
C18—N23—H23B	105 (3)	N24A—C21A—C10A	116 (3)
C18—N23—Li3	126.5 (3)	N24A—C21A—H21E	108.2
Li3—N23—H23A	105 (3)	N24A—C21A—H21F	108.2
Li3—N23—H23B	107 (3)	Li3—N24A—H24C	102.7
N21—C1—H1C	108.1	Li3—N24A—H24D	102.7
N21—C1—H1D	108.1	C21A—N24A—Li3	138 (3)
N21—C1—C18	116.6 (3)	C21A—N24A—H24C	102.7
H1C—C1—H1D	107.3	C21A—N24A—H24D	102.7
C18—C1—H1C	108.1	H24C—N24A—H24D	105.0
N1—C6—C20—N18	62.8 (4)	Li5—N9—C11—C23	−67.9 (4)
N2—C2—C17—N15	60.7 (5)	Li5—N15—C17—C2	−161.3 (3)
N4—C8—C16—N17	69.1 (4)	Li5—N17—C16—C8	90.2 (4)
N9—C11—C23—N8	177.8 (3)	Li6—N10—C14—C15	−157.0 (3)
N10—C14—C15—N14	63.8 (5)	Li6—N16—C7—C5	144.6 (4)
N12—C9—C19—N20	−53.8 (5)	Li6^iv—N18—C20—C6	139.2 (4)
N13—C3—C22—N7	60.9 (5)	Li6^v—N20—C19—C9	174.9 (3)
N19—C5—C7—N16	59.9 (5)	Li4—N12—C9—C19	−160.7 (4)
N21—C1—C18—N23	74.6 (4)	Li4—N13—C3—C22	−157.0 (3)
N22—C4—C12—N3	−54.0 (5)	Li4—N14—C15—C14	148.6 (4)
Li1—N2—C2—C17	150.7 (4)	Li4—N6—C10—C21	−48.1 (9)
Li1^ii—N4—C8—C16	149.4 (3)	Li4—N6A—C10A—C21A	−128 (6)
Li1^iii—N8—C23—C11	−176.9 (3)	N6—C10—C21—N24	−61.0 (6)
Li1—N21—C1—C18	177.2 (3)	C10—C21—N24—Li3	−5.6 (10)
Li2—N1—C6—C20	67.1 (5)	Li3—N22—C4—C12	−166.9 (3)
Li2^i—N3—C12—C4	−165.5 (3)	Li3—N23—C18—C1	166.7 (3)
Li2—N7—C22—C3	136.6 (4)	N6A—C10A—C21A—N24A	43 (9)
Li2—N19—C5—C7	−164.6 (3)	C10A—C21A—N24A—Li3	−74 (8)
Li5—N5—C13—C13^vi	−57.2 (5)

Symmetry codes: (i) −x+1, −y+1, −z+2; (ii) x−1, y, z; (iii) −x+1, −y+2, −z+1; (iv) x+1, y, z; (v) x, y−1, z; (vi) −x, −y+1, −z+1; (vii) x, y+1, z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1A···Se5^vii	0.91 (1)	2.94 (1)	3.837 (3)	169 (4)
N1—H1B···Se6^vii	0.91 (1)	2.98 (3)	3.594 (3)	127 (3)
N2—H2A···Se3^vii	0.91 (1)	2.60 (2)	3.483 (3)	163 (3)
N2—H2B···Se4^vii	0.91 (1)	2.81 (2)	3.646 (3)	155 (3)
N3—H3B···Se5	0.91 (1)	2.86 (2)	3.665 (4)	148 (3)
N4—H4A···Se7^vii	0.91 (1)	2.94 (3)	3.600 (3)	131 (3)
N4—H4B···Se8^vii	0.91 (1)	2.60 (1)	3.493 (3)	170 (4)
N5—H5B···Se4^vii	0.91 (1)	3.15 (4)	3.696 (3)	121 (3)
N5—H5B···Se8^vii	0.91 (1)	2.90 (2)	3.751 (3)	156 (4)
N7—H7A···Se2^vii	0.91 (1)	2.81 (2)	3.647 (3)	154 (3)
N7—H7B···Se1^vii	0.91 (1)	2.73 (2)	3.573 (3)	155 (3)
N8—H8A···Se3^viii	0.91 (1)	2.68 (2)	3.514 (3)	152 (3)
N9—H9B···Se8^ix	0.91 (1)	2.92 (2)	3.786 (3)	161 (3)
N10—H10A···Se2^x	0.91 (1)	2.88 (2)	3.725 (3)	156 (3)
N10—H10B···Se8^vii	0.91 (1)	2.86 (1)	3.749 (3)	165 (3)
N12—H12A···Se5	0.91 (1)	2.71 (1)	3.611 (4)	173 (4)
N12—H12B···Se7	0.91 (1)	2.91 (4)	3.532 (3)	127 (3)
N13—H13A···Se5	0.91 (1)	3.14 (2)	3.973 (4)	153 (3)
N13—H13B···Se2^vii	0.91 (1)	2.74 (2)	3.628 (3)	166 (4)
N14—H14A···Se8^vii	0.91 (1)	2.59 (1)	3.479 (3)	166 (4)
N14—H14B···Se1^vii	0.90 (1)	2.77 (3)	3.539 (3)	144 (3)
N15—H15A···Se3^vii	0.91 (1)	2.94 (2)	3.785 (4)	154 (3)
N15—H15B···Se3^viii	0.91 (1)	2.68 (2)	3.560 (3)	163 (4)
N16—H16A···Se5^vii	0.91 (1)	2.82 (2)	3.679 (3)	159 (4)
N16—H16B···Se1^vii	0.91 (1)	2.67 (2)	3.537 (3)	160 (4)
N17—H17A···Se3^vii	0.91 (1)	3.01 (2)	3.897 (4)	166 (4)
N17—H17B···Se7^vii	0.91 (1)	3.07 (4)	3.649 (3)	124 (3)
N18—H18A···Se6^vii	0.91 (1)	2.96 (2)	3.837 (3)	162 (3)
N18—H18B···Se2^vii	0.91 (1)	2.80 (3)	3.491 (3)	134 (3)
N19—H19A···Se5^vii	0.91 (1)	2.98 (2)	3.801 (3)	151 (4)
N20—H20A···Se7	0.89 (5)	2.98 (5)	3.841 (4)	163 (4)
N21—H21A···Se8^xi	0.91 (1)	2.98 (3)	3.729 (3)	141 (3)
N21—H21B···Se2^vii	0.91 (1)	2.91 (2)	3.763 (3)	157 (3)
N22—H22A···Se5	0.91 (1)	2.97 (2)	3.785 (3)	150 (4)
N22—H22B···Se2^vii	0.91 (1)	3.10 (3)	3.818 (4)	138 (3)
N23—H23B···Se2^vii	0.91 (1)	2.60 (1)	3.505 (3)	173 (4)
C1—H1C···Se8^xi	0.99	3.14	3.702 (4)	118
C6—H6A···Se5^i	0.99	2.90	3.734 (4)	143
C12—H12C···Se6	0.99	3.05	3.838 (4)	137
C13—H13D···Se8^ix	0.99	3.07	3.929 (4)	146
N6—H6D···Se4^vii	0.90 (1)	3.01 (4)	3.659 (5)	130 (4)
C10—H10D···Se8^vii	0.99	2.99	3.816 (5)	142
N24—H24B···Se3	0.91 (1)	2.77 (5)	3.327 (4)	121 (4)
N24—H24B···Se7	0.91 (1)	2.88 (4)	3.507 (5)	128 (4)
N6A—H6AA···Se4^vii	0.91	2.99	3.79 (7)	147
C10A—H10F···Se8^vii	0.99	2.95	3.74 (5)	137
N24A—H24D···Se7	0.91	3.17	3.94 (6)	145

Symmetry codes: (i) −x+1, −y+1, −z+2; (vii) x, y+1, z; (viii) −x+1, −y+1, −z+1; (ix) −x, −y, −z+1; (x) x−1, y+1, z; (xi) x+1, y+1, z.