Crystal structure and magnetic properties of bis­[butyl­tris­(1H-pyrazol-1-yl)borato]iron(II)

The title compound, bis­[butyl­tris­(1H-pyrazol-1-yl)borato]iron(II), belongs to the class of neutral scorpionate complexes. The crystal structure at low temperature and the magnetic susceptibility measurement in the high-temperature region reveal the low-spin character of the iron(II) ion.

Key indicators

• Single-crystal X-ray study
• T = 120 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.053
• wR factor = 0.184
• Data-to-parameter ratio = 19.4

checkCIF/PLATON results

No syntax errors found



Datablock: I


Alert level C
GOODF01_ALERT_2_C  The least squares goodness of fit parameter lies
            outside the range 0.80 <> 2.00
            Goodness of fit given =      0.780
PLAT910_ALERT_3_C Missing # of FCF Reflection(s) Below Theta(Min).          8 Note

Alert level G
PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT  Unusually Large       0.11 Report
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large       7.13 Why ?
PLAT794_ALERT_5_G Tentative Bond Valency for Fe1       (III)     .       4.00 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Fe2       (III)     .       3.92 Info
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600        908 Note
PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF ....          1 Note
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          1 Info

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

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

---

Computing details

Data collection: CrysAlis PRO (Agilent, 2012); cell refinement: CrysAlis PRO (Agilent, 2012); data reduction: CrysAlis PRO (Agilent, 2012); program(s) used to solve structure: SHELXT2014 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: Mercury (Macrae et al., 2008); software used to prepare material for publication: SHELXL2014 (Sheldrick, 2015b), PLATON (Spek, 2009) and publCIF (Westrip, 2010).

Bis[butyltris(1H-pyrazol-1-yl)borato]iron(II)

Crystal data

[Fe(C13H18BN6)2]	F(000) = 1248
Mr = 594.14	Dx = 1.388 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 16.0762 (4) Å	Cell parameters from 2385 reflections
b = 10.1827 (2) Å	θ = 3.9–24.7°
c = 18.3410 (3) Å	µ = 0.57 mm^−1
β = 108.785 (2)°	T = 120 K
V = 2842.48 (11) Å^3	Prismatic, orange
Z = 4	0.08 × 0.04 × 0.04 mm

Data collection

Agilent SuperNova Sapphire3 diffractometer	4596 reflections with I > 2σ(I)
φ scans and ω scans with κ offset	Rint = 0.053
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2012)	θmax = 29.8°, θmin = 2.9°
Tmin = 0.769, Tmax = 1.000	h = −21→21
17726 measured reflections	k = −12→14
7222 independent reflections	l = −23→24

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.053	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.184	H-atom parameters constrained
S = 0.78	w = 1/[σ^2(Fo^2) + (0.1086P)^2 + 7.1302P] where P = (Fo^2 + 2Fc^2)/3
7222 reflections	(Δ/σ)max = 0.042
373 parameters	Δρmax = 0.39 e Å^−3
0 restraints	Δρmin = −0.71 e Å^−3

Special details

Experimental. CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.

Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles

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

	x	y	z	Uiso*/Ueq
Fe1	0.00000	0.00000	0.50000	0.0155 (2)
Fe2	0.50000	0.00000	0.50000	0.0164 (2)
N1	−0.08358 (16)	0.1221 (2)	0.43205 (13)	0.0180 (7)
N2	0.07144 (17)	0.0187 (2)	0.43129 (14)	0.0190 (7)
N3	0.06259 (17)	0.1526 (2)	0.55863 (13)	0.0186 (7)
N4	−0.05505 (17)	0.2339 (2)	0.40633 (13)	0.0191 (7)
N5	0.09021 (17)	0.1412 (3)	0.40957 (14)	0.0195 (7)
N6	0.07608 (17)	0.2625 (2)	0.52172 (13)	0.0185 (7)
C1	−0.1716 (2)	0.1239 (3)	0.40482 (17)	0.0233 (9)
C2	−0.2013 (2)	0.2375 (3)	0.36109 (18)	0.0256 (9)
C3	−0.1259 (2)	0.3041 (3)	0.36344 (17)	0.0238 (9)
C4	0.1166 (2)	−0.0672 (3)	0.40370 (17)	0.0232 (9)
C5	0.1659 (2)	−0.0017 (3)	0.36471 (18)	0.0257 (10)
C6	0.1480 (2)	0.1291 (3)	0.37018 (17)	0.0219 (9)
C7	0.0940 (2)	0.1777 (3)	0.63425 (16)	0.0211 (8)
C8	0.1281 (2)	0.3052 (3)	0.64677 (17)	0.0212 (8)
C9	0.1151 (2)	0.3554 (3)	0.57409 (17)	0.0215 (8)
C10	0.0694 (2)	0.3998 (3)	0.40007 (17)	0.0229 (9)
C11	0.0458 (2)	0.4211 (3)	0.31252 (17)	0.0281 (10)
C12	0.0626 (2)	0.5604 (3)	0.28979 (18)	0.0263 (9)
C13	0.1591 (3)	0.5980 (4)	0.3142 (2)	0.0374 (11)
B1	0.0458 (2)	0.2628 (4)	0.43210 (18)	0.0196 (9)
N7	0.42396 (17)	0.1237 (3)	0.53253 (14)	0.0206 (7)
N8	0.42220 (17)	0.0242 (2)	0.39276 (14)	0.0191 (7)
N9	0.56735 (17)	0.1520 (2)	0.48428 (14)	0.0199 (7)
N10	0.39344 (17)	0.2352 (2)	0.49125 (14)	0.0200 (7)
N11	0.39382 (16)	0.1463 (2)	0.36572 (14)	0.0175 (7)
N12	0.52540 (17)	0.2641 (2)	0.45014 (14)	0.0195 (7)
C14	0.3881 (2)	0.1201 (3)	0.58890 (18)	0.0254 (9)
C15	0.3332 (2)	0.2279 (4)	0.58413 (19)	0.0292 (10)
C16	0.3382 (2)	0.2988 (3)	0.52117 (17)	0.0229 (9)
C17	0.3881 (2)	−0.0589 (3)	0.33497 (17)	0.0222 (9)
C18	0.3368 (2)	0.0083 (3)	0.26958 (18)	0.0234 (9)
C19	0.3418 (2)	0.1382 (3)	0.29165 (17)	0.0214 (8)
C20	0.6534 (2)	0.1765 (3)	0.50184 (17)	0.0228 (9)
C21	0.6682 (2)	0.3032 (3)	0.48037 (18)	0.0262 (9)
C22	0.5852 (2)	0.3555 (3)	0.44766 (17)	0.0241 (9)
C23	0.3840 (2)	0.4040 (3)	0.38150 (18)	0.0245 (9)
C24	0.4056 (2)	0.4516 (3)	0.30977 (17)	0.0240 (9)
C25	0.4168 (2)	0.6000 (3)	0.30874 (18)	0.0244 (9)
C26	0.4399 (2)	0.6506 (3)	0.2394 (2)	0.0299 (10)
B2	0.4229 (2)	0.2666 (3)	0.42016 (19)	0.0194 (9)
H1	−0.20780	0.05890	0.41370	0.0280*
H2	−0.25920	0.26240	0.33600	0.0310*
H3	−0.12370	0.38400	0.33960	0.0280*
H4	0.11540	−0.15790	0.40960	0.0280*
H5	0.20280	−0.03860	0.34030	0.0310*
H6	0.17170	0.19810	0.35010	0.0260*
H7	0.09340	0.11890	0.67290	0.0250*
H8	0.15380	0.34700	0.69380	0.0250*
H9	0.13070	0.43920	0.56300	0.0260*
H10A	0.04100	0.46890	0.41980	0.0280*
H10B	0.13220	0.41290	0.42270	0.0280*
H11A	0.07970	0.36020	0.29270	0.0340*
H11B	−0.01580	0.40030	0.28820	0.0340*
H12A	0.03790	0.56890	0.23430	0.0320*
H12B	0.03210	0.62170	0.31270	0.0320*
H13A	0.16460	0.68650	0.29830	0.0450*
H13B	0.18960	0.53960	0.29040	0.0450*
H13C	0.18400	0.59160	0.36920	0.0450*
H14	0.39830	0.05470	0.62610	0.0310*
H15	0.30040	0.24800	0.61620	0.0350*
H16	0.30870	0.37670	0.50270	0.0270*
H17	0.39710	−0.14930	0.33770	0.0270*
H18	0.30590	−0.02690	0.22170	0.0280*
H19	0.31410	0.20820	0.26080	0.0260*
H20	0.69760	0.11660	0.52530	0.0270*
H21	0.72190	0.34360	0.48660	0.0310*
H22	0.57260	0.43960	0.42730	0.0290*
H23A	0.32050	0.39940	0.36780	0.0290*
H23B	0.40370	0.47130	0.42070	0.0290*
H24A	0.45930	0.40960	0.30860	0.0290*
H24B	0.35870	0.42520	0.26390	0.0290*
H25A	0.36270	0.64140	0.30930	0.0290*
H25B	0.46280	0.62610	0.35530	0.0290*
H26A	0.44570	0.74440	0.24240	0.0360*
H26B	0.39420	0.62690	0.19290	0.0360*
H26C	0.49440	0.61230	0.23920	0.0360*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.0161 (3)	0.0176 (3)	0.0129 (3)	0.0013 (2)	0.0048 (2)	0.0009 (2)
Fe2	0.0173 (3)	0.0149 (3)	0.0166 (3)	0.0033 (2)	0.0051 (2)	0.0013 (2)
N1	0.0194 (12)	0.0201 (12)	0.0148 (11)	0.0013 (10)	0.0061 (9)	0.0020 (10)
N2	0.0184 (12)	0.0223 (13)	0.0163 (11)	0.0013 (10)	0.0057 (9)	0.0019 (10)
N3	0.0209 (12)	0.0192 (12)	0.0156 (11)	0.0009 (10)	0.0059 (9)	0.0000 (10)
N4	0.0213 (13)	0.0182 (12)	0.0168 (11)	0.0016 (10)	0.0049 (10)	0.0020 (10)
N5	0.0219 (13)	0.0216 (13)	0.0152 (11)	−0.0002 (10)	0.0064 (9)	0.0022 (10)
N6	0.0225 (13)	0.0176 (12)	0.0148 (11)	0.0008 (10)	0.0052 (9)	0.0008 (10)
C1	0.0200 (15)	0.0247 (16)	0.0244 (15)	0.0014 (12)	0.0062 (12)	0.0010 (13)
C2	0.0200 (15)	0.0265 (17)	0.0261 (15)	0.0064 (13)	0.0017 (12)	0.0035 (14)
C3	0.0256 (16)	0.0216 (16)	0.0203 (14)	0.0063 (13)	0.0021 (12)	0.0014 (12)
C4	0.0229 (16)	0.0256 (16)	0.0209 (14)	0.0070 (13)	0.0068 (12)	−0.0007 (13)
C5	0.0232 (16)	0.0352 (19)	0.0218 (15)	0.0076 (14)	0.0114 (12)	0.0010 (14)
C6	0.0217 (15)	0.0277 (17)	0.0168 (13)	−0.0007 (13)	0.0068 (11)	0.0007 (12)
C7	0.0214 (15)	0.0262 (16)	0.0153 (13)	0.0045 (12)	0.0052 (11)	0.0005 (12)
C8	0.0205 (15)	0.0241 (16)	0.0181 (13)	0.0010 (12)	0.0050 (11)	−0.0052 (12)
C9	0.0221 (15)	0.0223 (15)	0.0201 (14)	−0.0033 (12)	0.0069 (12)	−0.0012 (12)
C10	0.0250 (16)	0.0249 (16)	0.0184 (14)	−0.0029 (13)	0.0063 (12)	0.0003 (13)
C11	0.0348 (18)	0.0306 (18)	0.0174 (14)	−0.0065 (15)	0.0065 (13)	−0.0004 (13)
C12	0.0299 (17)	0.0262 (17)	0.0230 (15)	0.0048 (14)	0.0088 (13)	0.0075 (14)
C13	0.040 (2)	0.039 (2)	0.0321 (18)	−0.0056 (17)	0.0101 (16)	0.0066 (17)
B1	0.0233 (17)	0.0221 (17)	0.0139 (14)	0.0010 (14)	0.0067 (12)	0.0001 (13)
N7	0.0216 (13)	0.0199 (13)	0.0198 (12)	0.0046 (10)	0.0058 (10)	0.0027 (10)
N8	0.0209 (13)	0.0164 (12)	0.0191 (12)	0.0039 (10)	0.0051 (10)	0.0000 (10)
N9	0.0206 (13)	0.0176 (12)	0.0207 (12)	0.0013 (10)	0.0055 (10)	0.0020 (10)
N10	0.0203 (12)	0.0174 (12)	0.0219 (12)	0.0050 (10)	0.0063 (10)	0.0011 (10)
N11	0.0191 (12)	0.0160 (12)	0.0177 (11)	0.0035 (10)	0.0065 (9)	0.0020 (10)
N12	0.0226 (13)	0.0154 (12)	0.0199 (12)	0.0013 (10)	0.0059 (10)	0.0014 (10)
C14	0.0303 (17)	0.0257 (16)	0.0233 (15)	0.0061 (14)	0.0128 (13)	0.0063 (13)
C15	0.0294 (18)	0.0345 (19)	0.0278 (16)	0.0075 (15)	0.0151 (14)	−0.0001 (15)
C16	0.0212 (15)	0.0241 (16)	0.0229 (14)	0.0057 (12)	0.0065 (12)	−0.0012 (13)
C17	0.0260 (16)	0.0176 (15)	0.0223 (14)	0.0016 (12)	0.0070 (12)	−0.0036 (12)
C18	0.0245 (16)	0.0224 (16)	0.0210 (14)	−0.0017 (12)	0.0042 (12)	−0.0010 (12)
C19	0.0236 (15)	0.0190 (15)	0.0195 (14)	0.0009 (12)	0.0040 (12)	0.0047 (12)
C20	0.0176 (14)	0.0288 (17)	0.0213 (14)	0.0033 (12)	0.0052 (11)	0.0018 (13)
C21	0.0240 (16)	0.0284 (17)	0.0259 (15)	−0.0044 (13)	0.0077 (13)	−0.0010 (14)
C22	0.0307 (17)	0.0195 (15)	0.0208 (14)	−0.0063 (13)	0.0067 (12)	−0.0009 (12)
C23	0.0306 (17)	0.0177 (15)	0.0227 (15)	0.0064 (13)	0.0051 (13)	0.0004 (12)
C24	0.0296 (17)	0.0204 (15)	0.0206 (14)	0.0036 (13)	0.0061 (12)	0.0012 (13)
C25	0.0272 (17)	0.0207 (15)	0.0268 (15)	0.0010 (13)	0.0108 (13)	−0.0020 (13)
C26	0.0372 (19)	0.0220 (16)	0.0335 (17)	0.0024 (14)	0.0155 (15)	−0.0002 (14)
B2	0.0199 (16)	0.0185 (16)	0.0187 (15)	0.0007 (13)	0.0047 (12)	−0.0011 (13)

Geometric parameters (Å, º)

Fe1—N1	1.956 (2)	N9—N12	1.370 (3)
Fe1—N2	1.969 (3)	C9—H9	0.9300
Fe1—N3	1.971 (2)	N9—C20	1.339 (4)
Fe1—N1^i	1.956 (2)	C10—H10A	0.9700
Fe1—N2^i	1.969 (3)	N10—C16	1.350 (4)
Fe1—N3^i	1.971 (2)	N10—B2	1.557 (4)
Fe2—N9^ii	1.963 (2)	C10—H10B	0.9700
Fe2—N9	1.963 (2)	N11—C19	1.349 (4)
Fe2—N7	1.977 (3)	C11—H11A	0.9700
Fe2—N8	1.977 (2)	C11—H11B	0.9700
Fe2—N7^ii	1.977 (3)	N11—B2	1.554 (4)
Fe2—N8^ii	1.977 (2)	C12—H12A	0.9700
N1—C1	1.341 (4)	C12—H12B	0.9700
N1—N4	1.367 (3)	N12—C22	1.349 (4)
N2—N5	1.372 (4)	N12—B2	1.560 (4)
N2—C4	1.336 (4)	C13—H13A	0.9600
N3—N6	1.361 (3)	C13—H13B	0.9600
N3—C7	1.339 (4)	C13—H13C	0.9600
N4—B1	1.564 (4)	C14—C15	1.394 (5)
N4—C3	1.360 (4)	C15—C16	1.386 (5)
N5—C6	1.354 (4)	C17—C18	1.396 (4)
N5—B1	1.550 (5)	C18—C19	1.378 (4)
N6—C9	1.350 (4)	C20—C21	1.392 (4)
N6—B1	1.557 (4)	C21—C22	1.382 (5)
C1—C2	1.401 (4)	C23—C24	1.543 (4)
C2—C3	1.378 (5)	C23—B2	1.602 (4)
C4—C5	1.396 (5)	C24—C25	1.523 (4)
C5—C6	1.373 (4)	C25—C26	1.525 (5)
C7—C8	1.399 (4)	C14—H14	0.9300
C8—C9	1.379 (4)	C15—H15	0.9300
C10—C11	1.542 (4)	C16—H16	0.9300
C10—B1	1.606 (5)	C17—H17	0.9300
C11—C12	1.527 (4)	C18—H18	0.9300
C12—C13	1.519 (6)	C19—H19	0.9300
C1—H1	0.9300	C20—H20	0.9300
C2—H2	0.9300	C21—H21	0.9300
C3—H3	0.9300	C22—H22	0.9300
C4—H4	0.9300	C23—H23A	0.9700
C5—H5	0.9300	C23—H23B	0.9700
C6—H6	0.9300	C24—H24A	0.9700
N7—N10	1.365 (4)	C24—H24B	0.9700
N7—C14	1.337 (4)	C25—H25A	0.9700
C7—H7	0.9300	C25—H25B	0.9700
C8—H8	0.9300	C26—H26A	0.9600
N8—C17	1.329 (4)	C26—H26B	0.9600
N8—N11	1.362 (3)	C26—H26C	0.9600
N1—Fe1—N2	87.32 (10)	N6—C9—H9	126.00
N1—Fe1—N3	88.38 (9)	C8—C9—H9	126.00
N1—Fe1—N1^i	180.00	N12—N9—C20	105.8 (2)
N1—Fe1—N2^i	92.68 (10)	C16—N10—B2	131.2 (2)
N1—Fe1—N3^i	91.62 (9)	C11—C10—H10B	107.00
N2—Fe1—N3	88.42 (10)	B1—C10—H10B	107.00
N1^i—Fe1—N2	92.68 (10)	H10A—C10—H10B	107.00
N2—Fe1—N2^i	180.00	B1—C10—H10A	107.00
N2—Fe1—N3^i	91.58 (10)	N7—N10—C16	109.8 (2)
N1^i—Fe1—N3	91.62 (9)	N7—N10—B2	118.9 (2)
N2^i—Fe1—N3	91.58 (10)	C11—C10—H10A	107.00
N3—Fe1—N3^i	180.00	N8—N11—C19	109.7 (2)
N1^i—Fe1—N2^i	87.32 (10)	N8—N11—B2	119.3 (2)
N1^i—Fe1—N3^i	88.38 (9)	C19—N11—B2	131.0 (2)
N2^i—Fe1—N3^i	88.42 (10)	C12—C11—H11A	109.00
N7—Fe2—N8^ii	91.93 (10)	C10—C11—H11A	109.00
N7—Fe2—N9^ii	91.96 (11)	C10—C11—H11B	109.00
N8—Fe2—N9	87.58 (10)	C12—C11—H11B	109.00
N7^ii—Fe2—N8	91.93 (10)	H11A—C11—H11B	108.00
N8—Fe2—N8^ii	180.00	N9—N12—C22	109.8 (3)
N8—Fe2—N9^ii	92.42 (10)	C11—C12—H12A	109.00
N7^ii—Fe2—N9	91.96 (11)	C11—C12—H12B	109.00
N8^ii—Fe2—N9	92.42 (10)	C13—C12—H12A	109.00
N9—Fe2—N9^ii	180.00	C13—C12—H12B	109.00
N7^ii—Fe2—N8^ii	88.07 (10)	H12A—C12—H12B	108.00
N7^ii—Fe2—N9^ii	88.04 (11)	C22—N12—B2	131.3 (2)
N8^ii—Fe2—N9^ii	87.58 (10)	N9—N12—B2	118.9 (2)
N7—Fe2—N8	88.07 (10)	C12—C13—H13B	109.00
N7—Fe2—N9	88.04 (11)	C12—C13—H13C	109.00
N7—Fe2—N7^ii	180.00	H13A—C13—H13C	110.00
Fe1—N1—N4	120.8 (2)	H13B—C13—H13C	110.00
Fe1—N1—C1	132.2 (2)	H13A—C13—H13B	109.00
N4—N1—C1	106.9 (2)	C12—C13—H13A	109.00
Fe1—N2—N5	120.13 (19)	N7—C14—C15	110.6 (3)
Fe1—N2—C4	132.79 (19)	C14—C15—C16	104.9 (3)
N5—N2—C4	106.7 (3)	N10—C16—C15	108.1 (3)
Fe1—N3—N6	120.79 (17)	N8—C17—C18	110.5 (3)
Fe1—N3—C7	132.2 (2)	C17—C18—C19	104.8 (3)
N6—N3—C7	106.9 (2)	N11—C19—C18	108.3 (3)
N1—N4—C3	109.0 (3)	N9—C20—C21	111.2 (3)
N1—N4—B1	118.9 (2)	C20—C21—C22	104.5 (3)
C3—N4—B1	132.0 (3)	N12—C22—C21	108.6 (3)
N2—N5—B1	119.0 (3)	C24—C23—B2	119.3 (3)
C6—N5—B1	132.0 (3)	C23—C24—C25	112.5 (3)
N2—N5—C6	109.0 (3)	C24—C25—C26	114.0 (3)
C9—N6—B1	131.7 (3)	N10—B2—N11	105.5 (2)
N3—N6—C9	109.5 (2)	N10—B2—N12	105.8 (2)
N3—N6—B1	118.8 (2)	N10—B2—C23	111.7 (2)
N1—C1—C2	110.4 (3)	N11—B2—N12	106.2 (2)
C1—C2—C3	104.7 (3)	N11—B2—C23	114.2 (2)
N4—C3—C2	108.9 (3)	N12—B2—C23	112.8 (2)
N2—C4—C5	110.4 (3)	N7—C14—H14	125.00
C4—C5—C6	105.0 (3)	C15—C14—H14	125.00
N5—C6—C5	108.9 (3)	C14—C15—H15	128.00
N3—C7—C8	110.1 (3)	C16—C15—H15	128.00
C7—C8—C9	104.8 (3)	N10—C16—H16	126.00
N6—C9—C8	108.6 (3)	C15—C16—H16	126.00
C11—C10—B1	119.7 (3)	N8—C17—H17	125.00
C10—C11—C12	114.2 (3)	C18—C17—H17	125.00
C11—C12—C13	114.0 (3)	C17—C18—H18	128.00
N4—B1—N5	106.9 (3)	C19—C18—H18	128.00
N4—B1—N6	105.1 (2)	N11—C19—H19	126.00
N4—B1—C10	113.4 (3)	C18—C19—H19	126.00
N5—B1—N6	105.4 (2)	N9—C20—H20	124.00
N5—B1—C10	114.4 (3)	C21—C20—H20	124.00
N6—B1—C10	111.0 (3)	C20—C21—H21	128.00
N1—C1—H1	125.00	C22—C21—H21	128.00
C2—C1—H1	125.00	N12—C22—H22	126.00
C1—C2—H2	128.00	C21—C22—H22	126.00
C3—C2—H2	128.00	C24—C23—H23A	108.00
N4—C3—H3	125.00	C24—C23—H23B	108.00
C2—C3—H3	126.00	B2—C23—H23A	107.00
N2—C4—H4	125.00	B2—C23—H23B	108.00
C5—C4—H4	125.00	H23A—C23—H23B	107.00
C4—C5—H5	128.00	C23—C24—H24A	109.00
C6—C5—H5	127.00	C23—C24—H24B	109.00
N5—C6—H6	126.00	C25—C24—H24A	109.00
C5—C6—H6	126.00	C25—C24—H24B	109.00
Fe2—N7—N10	120.6 (2)	H24A—C24—H24B	108.00
N3—C7—H7	125.00	C24—C25—H25A	109.00
C8—C7—H7	125.00	C24—C25—H25B	109.00
N10—N7—C14	106.5 (3)	C26—C25—H25A	109.00
Fe2—N7—C14	132.8 (2)	C26—C25—H25B	109.00
C9—C8—H8	128.00	H25A—C25—H25B	108.00
C7—C8—H8	128.00	C25—C26—H26A	110.00
Fe2—N8—N11	120.43 (17)	C25—C26—H26B	109.00
Fe2—N8—C17	132.88 (19)	C25—C26—H26C	109.00
N11—N8—C17	106.7 (2)	H26A—C26—H26B	109.00
Fe2—N9—N12	120.7 (2)	H26A—C26—H26C	109.00
Fe2—N9—C20	133.5 (2)	H26B—C26—H26C	109.00
N2—Fe1—N1—N4	−45.0 (2)	N2—N5—B1—N6	60.6 (3)
N2—Fe1—N1—C1	138.6 (3)	C6—N5—B1—N6	−119.3 (3)
N3—Fe1—N1—N4	43.5 (2)	C6—N5—B1—N4	129.3 (3)
N3—Fe1—N1—C1	−132.9 (3)	C6—N5—B1—C10	2.9 (4)
N2^i—Fe1—N1—N4	135.0 (2)	N2—N5—B1—C10	−177.3 (2)
N2^i—Fe1—N1—C1	−41.4 (3)	C9—N6—B1—N5	126.1 (4)
N3^i—Fe1—N1—N4	−136.5 (2)	N3—N6—B1—N5	−54.5 (3)
N3^i—Fe1—N1—C1	47.1 (3)	N3—N6—B1—N4	58.3 (3)
N1—Fe1—N2—N5	48.8 (2)	C9—N6—B1—N4	−121.2 (4)
N1—Fe1—N2—C4	−138.9 (3)	B1—N6—C9—C8	179.9 (3)
N3—Fe1—N2—N5	−39.7 (2)	N3—N6—B1—C10	−178.8 (3)
N3—Fe1—N2—C4	132.7 (3)	C9—N6—B1—C10	1.8 (5)
N1^i—Fe1—N2—N5	−131.2 (2)	N3—N6—C9—C8	0.5 (4)
N1^i—Fe1—N2—C4	41.1 (3)	N1—C1—C2—C3	0.1 (4)
N3^i—Fe1—N2—N5	140.3 (2)	C1—C2—C3—N4	0.0 (3)
N3^i—Fe1—N2—C4	−47.3 (3)	N2—C4—C5—C6	0.0 (4)
N1—Fe1—N3—N6	−42.0 (2)	C4—C5—C6—N5	−0.7 (4)
N1—Fe1—N3—C7	133.5 (3)	N3—C7—C8—C9	0.2 (4)
N2—Fe1—N3—N6	45.4 (2)	C7—C8—C9—N6	−0.4 (4)
N2—Fe1—N3—C7	−139.1 (3)	B1—C10—C11—C12	173.6 (3)
N1^i—Fe1—N3—N6	138.0 (2)	C11—C10—B1—N5	60.5 (4)
N1^i—Fe1—N3—C7	−46.5 (3)	C11—C10—B1—N6	179.6 (3)
N2^i—Fe1—N3—N6	−134.6 (2)	C11—C10—B1—N4	−62.5 (4)
N2^i—Fe1—N3—C7	40.9 (3)	C10—C11—C12—C13	67.1 (4)
N9—Fe2—N8—N11	−44.3 (2)	Fe2—N7—N10—C16	175.6 (2)
N9—Fe2—N8—C17	135.2 (3)	Fe2—N7—N10—B2	−2.7 (3)
N7^ii—Fe2—N8—N11	−136.2 (2)	C14—N7—N10—C16	−0.9 (3)
N7^ii—Fe2—N8—C17	43.3 (3)	C14—N7—N10—B2	−179.3 (3)
N9^ii—Fe2—N8—N11	135.7 (2)	Fe2—N7—C14—C15	−175.1 (2)
N9^ii—Fe2—N8—C17	−44.8 (3)	N10—N7—C14—C15	0.8 (4)
N7—Fe2—N9—N12	−42.2 (2)	Fe2—N8—N11—C19	−179.9 (2)
N7—Fe2—N9—C20	136.2 (3)	Fe2—N8—N11—B2	−0.3 (4)
N8—Fe2—N9—N12	46.0 (2)	C17—N8—N11—C19	0.5 (4)
N8—Fe2—N9—C20	−135.7 (3)	C17—N8—N11—B2	−179.9 (3)
N7^ii—Fe2—N9—N12	137.8 (2)	Fe2—N8—C17—C18	−179.7 (2)
N7^ii—Fe2—N9—C20	−43.8 (3)	N11—N8—C17—C18	−0.2 (4)
N8^ii—Fe2—N9—N12	−134.1 (2)	Fe2—N9—N12—C22	178.28 (19)
N8^ii—Fe2—N9—C20	44.3 (3)	Fe2—N9—N12—B2	−3.0 (3)
N9^ii—Fe2—N7—C14	41.0 (3)	C20—N9—N12—C22	−0.5 (3)
N7—Fe2—N8—N11	43.8 (2)	C20—N9—N12—B2	178.2 (2)
N7—Fe2—N8—C17	−136.7 (3)	Fe2—N9—C20—C21	−178.0 (2)
N9—Fe2—N7—N10	45.5 (2)	N12—N9—C20—C21	0.6 (3)
N9—Fe2—N7—C14	−139.0 (3)	N7—N10—C16—C15	0.7 (4)
N8^ii—Fe2—N7—N10	137.8 (2)	B2—N10—C16—C15	178.7 (3)
N8^ii—Fe2—N7—C14	−46.7 (3)	C16—N10—B2—N12	127.7 (3)
N9^ii—Fe2—N7—N10	−134.5 (2)	N7—N10—B2—C23	−177.5 (3)
N8—Fe2—N7—N10	−42.2 (2)	C16—N10—B2—C23	4.6 (4)
N8—Fe2—N7—C14	133.3 (3)	C16—N10—B2—N11	−120.0 (3)
Fe1—N1—N4—C3	−177.10 (19)	N7—N10—B2—N12	−54.3 (3)
Fe1—N1—N4—B1	0.0 (3)	N7—N10—B2—N11	57.9 (3)
C1—N1—N4—C3	0.1 (3)	N8—N11—B2—N10	−56.3 (3)
C1—N1—N4—B1	177.3 (2)	C19—N11—B2—N10	123.2 (3)
Fe1—N1—C1—C2	176.6 (2)	C19—N11—B2—C23	0.3 (5)
N4—N1—C1—C2	−0.1 (3)	B2—N11—C19—C18	179.8 (3)
N5—N2—C4—C5	0.7 (3)	C19—N11—B2—N12	−124.7 (3)
Fe1—N2—N5—C6	173.0 (2)	N8—N11—B2—C23	−179.3 (3)
Fe1—N2—N5—B1	−6.9 (3)	N8—N11—B2—N12	55.7 (3)
C4—N2—N5—C6	−1.2 (3)	N8—N11—C19—C18	−0.6 (4)
C4—N2—N5—B1	178.9 (3)	C22—N12—B2—N10	−123.8 (3)
Fe1—N2—C4—C5	−172.4 (2)	N9—N12—B2—N11	−53.9 (3)
C7—N3—N6—C9	−0.4 (4)	N9—N12—B2—N10	57.9 (3)
C7—N3—N6—B1	−179.9 (3)	N9—N12—C22—C21	0.3 (3)
Fe1—N3—C7—C8	−175.8 (2)	B2—N12—C22—C21	−178.2 (3)
N6—N3—C7—C8	0.1 (4)	C22—N12—B2—C23	−1.4 (4)
Fe1—N3—N6—C9	176.2 (2)	C22—N12—B2—N11	124.5 (3)
Fe1—N3—N6—B1	−3.4 (4)	N9—N12—B2—C23	−179.7 (2)
N1—N4—C3—C2	−0.1 (3)	N7—C14—C15—C16	−0.4 (4)
C3—N4—B1—N6	119.8 (3)	C14—C15—C16—N10	−0.2 (4)
B1—N4—C3—C2	−176.7 (3)	N8—C17—C18—C19	−0.2 (4)
N1—N4—B1—N6	−56.6 (3)	C17—C18—C19—N11	0.5 (4)
C3—N4—B1—C10	−1.5 (4)	N9—C20—C21—C22	−0.4 (4)
N1—N4—B1—N5	55.1 (3)	C20—C21—C22—N12	0.1 (3)
C3—N4—B1—N5	−128.5 (3)	B2—C23—C24—C25	−144.3 (3)
N1—N4—B1—C10	−177.9 (2)	C24—C23—B2—N12	61.3 (4)
N2—N5—B1—N4	−50.9 (3)	C24—C23—B2—N10	−179.6 (3)
N2—N5—C6—C5	1.2 (3)	C24—C23—B2—N11	−60.1 (4)
B1—N5—C6—C5	−178.9 (3)	C23—C24—C25—C26	178.9 (3)

Symmetry codes: (i) −x, −y, −z+1; (ii) −x+1, −y, −z+1.

Hydrogen-bond geometry (Å, º)

Cg2 and Cg11 are the centroids of rings N2/N5/C4–C6 and N8/N11/C17–C19, respectively.

D—H···A	D—H	H···A	D···A	D—H···A
C5—H5···Cg11	0.93	3.00	3.674 (4)	131
C12—H12A···Cg2^iii	0.97	2.87	3.703 (3)	145
C26—H26C···Cg11^iv	0.96	2.84	3.720 (4)	153

Symmetry codes: (iii) −x, y+1/2, −z+1/2; (iv) −x+1, y+1/2, −z+1/2.