Hexakis(pyridine N-oxide-κO)iron(II) tetra­phenyl­borate

The Fe^II cation in [Fe(C₅H₅NO)₆](C₂₄H₂₀B)₂ has a distorted octa­hedral coordination with the Fe—O distances in the range 2.085 (2)–2.148 (2) Å. In the crystal structure the [Fe(C₅H₅NO)₆]²⁺ cations and the BPh₄⁻ anions are involved in a π–π and six C—H...π inter­molecular inter­actions between pyridine and the phenyl rings of the counter-ions.

Key indicators

• Single-crystal X-ray study
• T = 173 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.065
• wR factor = 0.122
• Data-to-parameter ratio = 16.7

checkCIF/PLATON results

No syntax errors found



Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.122
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.12
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       1.08

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      1.076
            Tmax scaled      0.994 Tmin scaled      0.992

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   3 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

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

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Computing details

Data collection: SMART (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Bruker, 2005); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Hexakis(pyridine-N-oxide)iron(II) Tetraphenylborate

Crystal data

[Fe(C5H5NO)6](C24H20B)2	F(000) = 1328
Mr = 1264.86	Dx = 1.300 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 1806 reflections
a = 9.8939 (16) Å	θ = 2.2–18.4°
b = 14.909 (2) Å	µ = 0.29 mm^−1
c = 21.963 (4) Å	T = 173 K
β = 93.846 (4)°	Plate, pale yellow
V = 3232.5 (9) Å^3	0.28 × 0.18 × 0.02 mm
Z = 2

Data collection

Bruker SMART CCD area detector diffractometer	7049 independent reflections
Radiation source: fine-focus sealed tube	4094 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.122
phi and ω scans	θmax = 27.0°, θmin = 1.7°
Absorption correction: multi-scan (SADABS; Sheldrick, 1995; Blessing, 1995)	h = −12→12
Tmin = 0.922, Tmax = 0.924	k = −19→19
35624 measured reflections	l = −28→28

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.065	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.122	H-atom parameters constrained
S = 1.05	w = 1/[σ^2(Fo^2) + (0.0329P)^2 + 0.4512P] where P = (Fo^2 + 2Fc^2)/3
7049 reflections	(Δ/σ)max < 0.001
421 parameters	Δρmax = 0.26 e Å^−3
0 restraints	Δρmin = −0.28 e Å^−3

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)

are estimated using the full covariance matrix. The cell e.s.d.'s are taken

into account individually in the estimation of e.s.d.'s in distances, angles

and torsion angles; correlations between e.s.d.'s in cell parameters are only

used when they are defined by crystal symmetry. An approximate (isotropic)

treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and

goodness of fit S are based on F², conventional R-factors R are based

on F, with F set to zero for negative F². The threshold expression of

F² > σ(F²) is used only for calculating R-factors(gt) etc. and is

not relevant to the choice of reflections for refinement. R-factors based

on F² are statistically about twice as large as those based on F, and R-

factors based on ALL data will be even larger.

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

	x	y	z	Uiso*/Ueq
Fe1	0.5000	0.5000	0.0000	0.02334 (17)
O1	0.3260 (2)	0.45833 (14)	0.04475 (10)	0.0360 (6)
O2	0.6123 (2)	0.47832 (14)	0.08585 (9)	0.0330 (6)
O3	0.4639 (2)	0.63235 (13)	0.02496 (9)	0.0327 (6)
N1	0.2152 (3)	0.50758 (17)	0.05062 (12)	0.0285 (6)
N2	0.5650 (2)	0.49075 (17)	0.14105 (11)	0.0253 (6)
N3	0.4252 (3)	0.70380 (16)	−0.00836 (11)	0.0249 (6)
B1	0.4338 (3)	0.9234 (2)	0.18602 (15)	0.0209 (8)
C1	0.1482 (3)	0.4986 (2)	0.10187 (14)	0.0342 (8)
H1A	0.1817	0.4586	0.1330	0.041*
C2	0.0325 (4)	0.5467 (2)	0.10946 (16)	0.0413 (9)
H2A	−0.0140	0.5399	0.1456	0.050*
C3	−0.0162 (4)	0.6051 (2)	0.06422 (18)	0.0447 (10)
H3A	−0.0962	0.6390	0.0688	0.054*
C4	0.0540 (3)	0.6130 (2)	0.01229 (16)	0.0363 (9)
H4A	0.0227	0.6532	−0.0191	0.044*
C5	0.1686 (3)	0.5633 (2)	0.00572 (15)	0.0292 (8)
H5A	0.2152	0.5681	−0.0306	0.035*
C6	0.4956 (3)	0.5656 (2)	0.15380 (14)	0.0281 (8)
H6A	0.4780	0.6099	0.1232	0.034*
C7	0.4506 (3)	0.5777 (2)	0.21108 (14)	0.0314 (8)
H7A	0.4020	0.6306	0.2199	0.038*
C8	0.4753 (3)	0.5139 (2)	0.25576 (14)	0.0325 (8)
H8A	0.4442	0.5220	0.2954	0.039*
C9	0.5463 (3)	0.4380 (2)	0.24160 (15)	0.0319 (8)
H9A	0.5642	0.3930	0.2717	0.038*
C10	0.5914 (3)	0.4269 (2)	0.18402 (14)	0.0314 (8)
H10A	0.6409	0.3747	0.1746	0.038*
C11	0.3348 (3)	0.7606 (2)	0.01423 (14)	0.0311 (8)
H11A	0.3016	0.7494	0.0531	0.037*
C12	0.2905 (4)	0.8343 (2)	−0.01851 (15)	0.0357 (9)
H12A	0.2267	0.8740	−0.0025	0.043*
C13	0.3391 (3)	0.8506 (2)	−0.07478 (15)	0.0334 (8)
H13A	0.3070	0.9004	−0.0985	0.040*
C14	0.4352 (3)	0.7934 (2)	−0.09621 (14)	0.0301 (8)
H14A	0.4715	0.8047	−0.1344	0.036*
C15	0.4778 (3)	0.7205 (2)	−0.06235 (14)	0.0284 (8)
H15A	0.5445	0.6815	−0.0769	0.034*
C16	0.4308 (3)	0.86216 (19)	0.24891 (13)	0.0234 (7)
C17	0.3150 (3)	0.8332 (2)	0.27592 (13)	0.0264 (8)
H17A	0.2288	0.8493	0.2575	0.032*
C18	0.3207 (4)	0.7810 (2)	0.32933 (15)	0.0354 (9)
H18A	0.2391	0.7612	0.3455	0.042*
C19	0.4426 (4)	0.7586 (2)	0.35819 (15)	0.0423 (10)
H19A	0.4465	0.7232	0.3943	0.051*
C20	0.5599 (4)	0.7880 (2)	0.33416 (16)	0.0434 (10)
H20A	0.6454	0.7735	0.3540	0.052*
C21	0.5532 (3)	0.8385 (2)	0.28108 (15)	0.0349 (9)
H21A	0.6356	0.8582	0.2657	0.042*
C22	0.4930 (3)	1.02123 (18)	0.21016 (13)	0.0200 (7)
C23	0.6321 (3)	1.0405 (2)	0.21485 (14)	0.0260 (7)
H23A	0.6926	0.9984	0.1989	0.031*
C24	0.6856 (3)	1.1184 (2)	0.24175 (15)	0.0328 (8)
H24A	0.7807	1.1282	0.2446	0.039*
C25	0.5995 (4)	1.1817 (2)	0.26435 (14)	0.0338 (9)
H25A	0.6352	1.2350	0.2829	0.041*
C26	0.4621 (4)	1.1668 (2)	0.25971 (14)	0.0310 (8)
H26A	0.4023	1.2105	0.2744	0.037*
C27	0.4106 (3)	1.0880 (2)	0.23358 (13)	0.0271 (8)
H27A	0.3154	1.0788	0.2315	0.033*
C28	0.2854 (3)	0.93127 (19)	0.14808 (13)	0.0204 (7)
C29	0.2397 (3)	1.0090 (2)	0.11682 (13)	0.0242 (7)
H29A	0.2961	1.0607	0.1189	0.029*
C30	0.1163 (3)	1.0138 (2)	0.08308 (14)	0.0298 (8)
H30A	0.0907	1.0677	0.0622	0.036*
C31	0.0302 (3)	0.9406 (2)	0.07969 (14)	0.0320 (8)
H31A	−0.0563	0.9445	0.0583	0.038*
C32	0.0723 (3)	0.8616 (2)	0.10805 (14)	0.0309 (8)
H32A	0.0153	0.8103	0.1053	0.037*
C33	0.1973 (3)	0.8570 (2)	0.14038 (13)	0.0249 (7)
H33A	0.2250	0.8013	0.1582	0.030*
C34	0.5342 (3)	0.87941 (19)	0.13702 (13)	0.0223 (7)
C35	0.5947 (3)	0.7951 (2)	0.14172 (15)	0.0300 (8)
H35A	0.5801	0.7593	0.1765	0.036*
C36	0.6755 (3)	0.7610 (2)	0.09784 (16)	0.0394 (9)
H36A	0.7144	0.7030	0.1030	0.047*
C37	0.6995 (3)	0.8109 (2)	0.04681 (16)	0.0374 (9)
H37A	0.7554	0.7882	0.0168	0.045*
C38	0.6405 (3)	0.8948 (2)	0.04017 (14)	0.0327 (8)
H38A	0.6556	0.9301	0.0053	0.039*
C39	0.5598 (3)	0.9274 (2)	0.08399 (14)	0.0285 (8)
H39A	0.5197	0.9849	0.0780	0.034*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.0298 (4)	0.0216 (3)	0.0189 (3)	0.0030 (3)	0.0037 (3)	0.0001 (3)
O1	0.0335 (14)	0.0293 (13)	0.0464 (15)	0.0103 (11)	0.0118 (12)	0.0120 (11)
O2	0.0381 (14)	0.0423 (15)	0.0193 (12)	0.0098 (11)	0.0078 (10)	−0.0021 (10)
O3	0.0579 (17)	0.0221 (12)	0.0181 (12)	0.0076 (11)	0.0024 (11)	0.0025 (9)
N1	0.0286 (16)	0.0280 (15)	0.0289 (15)	−0.0029 (13)	0.0022 (12)	−0.0005 (13)
N2	0.0286 (15)	0.0298 (16)	0.0177 (14)	0.0008 (13)	0.0020 (11)	−0.0002 (12)
N3	0.0349 (17)	0.0206 (14)	0.0191 (14)	−0.0016 (12)	0.0012 (12)	−0.0014 (11)
B1	0.022 (2)	0.0225 (19)	0.0189 (19)	−0.0017 (16)	0.0043 (16)	0.0026 (15)
C1	0.039 (2)	0.038 (2)	0.0255 (18)	−0.0086 (19)	0.0038 (15)	−0.0002 (17)
C2	0.044 (2)	0.050 (2)	0.032 (2)	−0.0026 (19)	0.0120 (18)	−0.0132 (18)
C3	0.037 (2)	0.039 (2)	0.058 (3)	0.0071 (18)	0.008 (2)	−0.010 (2)
C4	0.033 (2)	0.033 (2)	0.043 (2)	0.0023 (16)	−0.0008 (18)	0.0046 (17)
C5	0.033 (2)	0.0260 (18)	0.029 (2)	−0.0002 (15)	0.0013 (16)	0.0025 (15)
C6	0.032 (2)	0.0260 (18)	0.0267 (19)	0.0036 (15)	0.0065 (15)	0.0019 (14)
C7	0.032 (2)	0.037 (2)	0.0267 (19)	0.0021 (16)	0.0090 (16)	−0.0006 (16)
C8	0.0301 (19)	0.045 (2)	0.0234 (18)	−0.0052 (17)	0.0068 (15)	0.0003 (16)
C9	0.037 (2)	0.033 (2)	0.026 (2)	−0.0033 (16)	0.0007 (16)	0.0088 (15)
C10	0.035 (2)	0.031 (2)	0.028 (2)	0.0040 (16)	−0.0025 (16)	0.0015 (15)
C11	0.043 (2)	0.0264 (18)	0.0253 (19)	0.0000 (16)	0.0108 (16)	−0.0043 (15)
C12	0.046 (2)	0.0250 (19)	0.037 (2)	0.0027 (17)	0.0102 (18)	0.0018 (16)
C13	0.040 (2)	0.0247 (18)	0.034 (2)	−0.0021 (16)	−0.0021 (17)	0.0060 (16)
C14	0.041 (2)	0.0291 (19)	0.0201 (18)	−0.0035 (16)	0.0045 (16)	0.0082 (15)
C15	0.035 (2)	0.0275 (18)	0.0237 (18)	0.0000 (15)	0.0075 (15)	−0.0014 (14)
C16	0.0283 (19)	0.0171 (16)	0.0245 (18)	−0.0004 (14)	0.0009 (15)	−0.0009 (13)
C17	0.031 (2)	0.0264 (18)	0.0215 (18)	−0.0046 (15)	0.0017 (15)	−0.0016 (14)
C18	0.046 (2)	0.035 (2)	0.026 (2)	−0.0121 (18)	0.0065 (17)	0.0039 (16)
C19	0.068 (3)	0.034 (2)	0.025 (2)	−0.009 (2)	−0.0005 (19)	0.0134 (16)
C20	0.042 (2)	0.044 (2)	0.042 (2)	0.0007 (19)	−0.0098 (19)	0.0128 (19)
C21	0.030 (2)	0.042 (2)	0.033 (2)	−0.0033 (17)	−0.0005 (16)	0.0115 (17)
C22	0.0213 (17)	0.0204 (17)	0.0182 (16)	0.0025 (13)	0.0005 (13)	0.0059 (12)
C23	0.0266 (19)	0.0238 (17)	0.0276 (19)	0.0040 (15)	0.0003 (15)	0.0038 (14)
C24	0.026 (2)	0.0297 (19)	0.042 (2)	−0.0023 (16)	−0.0077 (16)	0.0028 (16)
C25	0.047 (2)	0.0239 (18)	0.028 (2)	−0.0019 (17)	−0.0122 (17)	−0.0010 (15)
C26	0.043 (2)	0.0270 (19)	0.0228 (18)	0.0093 (16)	−0.0026 (16)	−0.0041 (14)
C27	0.0269 (19)	0.0313 (19)	0.0231 (18)	−0.0002 (15)	0.0012 (15)	−0.0002 (15)
C28	0.0201 (17)	0.0260 (17)	0.0157 (16)	0.0008 (14)	0.0069 (13)	−0.0013 (13)
C29	0.0247 (17)	0.0262 (18)	0.0222 (17)	−0.0012 (15)	0.0046 (13)	−0.0007 (14)
C30	0.0318 (19)	0.035 (2)	0.0220 (17)	0.0078 (16)	0.0012 (14)	−0.0033 (15)
C31	0.0238 (19)	0.053 (2)	0.0188 (18)	0.0024 (17)	−0.0003 (15)	−0.0057 (16)
C32	0.030 (2)	0.038 (2)	0.0253 (19)	−0.0093 (16)	0.0037 (16)	−0.0060 (16)
C33	0.0306 (19)	0.0268 (18)	0.0179 (17)	−0.0027 (15)	0.0062 (14)	−0.0008 (13)
C34	0.0177 (17)	0.0208 (17)	0.0279 (18)	−0.0018 (13)	−0.0028 (14)	−0.0037 (14)
C35	0.032 (2)	0.0255 (18)	0.033 (2)	0.0029 (15)	0.0039 (16)	0.0023 (15)
C36	0.034 (2)	0.034 (2)	0.051 (2)	0.0085 (17)	0.0068 (18)	−0.0067 (18)
C37	0.028 (2)	0.050 (2)	0.036 (2)	0.0020 (17)	0.0123 (17)	−0.0146 (18)
C38	0.030 (2)	0.045 (2)	0.0240 (19)	−0.0052 (17)	0.0073 (16)	−0.0016 (16)
C39	0.030 (2)	0.0286 (18)	0.0268 (19)	−0.0027 (15)	0.0044 (15)	−0.0012 (15)

Geometric parameters (Å, º)

Fe1—O3	2.085 (2)	C15—H15A	0.9500
Fe1—O3^i	2.085 (2)	C16—C17	1.394 (4)
Fe1—O1	2.131 (2)	C16—C21	1.406 (4)
Fe1—O1^i	2.132 (2)	C17—C18	1.405 (4)
Fe1—O2	2.148 (2)	C17—H17A	0.9500
Fe1—O2^i	2.148 (2)	C18—C19	1.366 (5)
O1—N1	1.333 (3)	C18—H18A	0.9500
O2—N2	1.341 (3)	C19—C20	1.378 (5)
O3—N3	1.334 (3)	C19—H19A	0.9500
N1—C5	1.347 (4)	C20—C21	1.386 (4)
N1—C1	1.350 (4)	C20—H20A	0.9500
N2—C6	1.350 (4)	C21—H21A	0.9500
N2—C10	1.353 (4)	C22—C23	1.403 (4)
N3—C15	1.350 (4)	C22—C27	1.406 (4)
N3—C11	1.351 (4)	C23—C24	1.392 (4)
B1—C28	1.643 (4)	C23—H23A	0.9500
B1—C22	1.646 (4)	C24—C25	1.385 (4)
B1—C34	1.649 (4)	C24—H24A	0.9500
B1—C16	1.658 (4)	C25—C26	1.374 (4)
C1—C2	1.370 (4)	C25—H25A	0.9500
C1—H1A	0.9500	C26—C27	1.390 (4)
C2—C3	1.384 (5)	C26—H26A	0.9500
C2—H2A	0.9500	C27—H27A	0.9500
C3—C4	1.380 (5)	C28—C29	1.406 (4)
C3—H3A	0.9500	C28—C33	1.413 (4)
C4—C5	1.370 (4)	C29—C30	1.388 (4)
C4—H4A	0.9500	C29—H29A	0.9500
C5—H5A	0.9500	C30—C31	1.384 (4)
C6—C7	1.374 (4)	C30—H30A	0.9500
C6—H6A	0.9500	C31—C32	1.383 (4)
C7—C8	1.377 (4)	C31—H31A	0.9500
C7—H7A	0.9500	C32—C33	1.386 (4)
C8—C9	1.378 (4)	C32—H32A	0.9500
C8—H8A	0.9500	C33—H33A	0.9500
C9—C10	1.379 (4)	C34—C35	1.393 (4)
C9—H9A	0.9500	C34—C39	1.404 (4)
C10—H10A	0.9500	C35—C36	1.389 (4)
C11—C12	1.369 (4)	C35—H35A	0.9500
C11—H11A	0.9500	C36—C37	1.379 (5)
C12—C13	1.377 (4)	C36—H36A	0.9500
C12—H12A	0.9500	C37—C38	1.384 (4)
C13—C14	1.383 (4)	C37—H37A	0.9500
C13—H13A	0.9500	C38—C39	1.380 (4)
C14—C15	1.368 (4)	C38—H38A	0.9500
C14—H14A	0.9500	C39—H39A	0.9500
O3—Fe1—O3^i	180.00 (10)	N3—C15—C14	120.1 (3)
O3—Fe1—O1	89.81 (8)	N3—C15—H15A	120.0
O3^i—Fe1—O1	90.19 (8)	C14—C15—H15A	120.0
O3—Fe1—O1^i	90.19 (8)	C17—C16—C21	114.4 (3)
O3^i—Fe1—O1^i	89.81 (8)	C17—C16—B1	125.9 (3)
O1—Fe1—O1^i	180.00 (14)	C21—C16—B1	119.6 (3)
O3—Fe1—O2	89.96 (8)	C16—C17—C18	122.6 (3)
O3^i—Fe1—O2	90.04 (8)	C16—C17—H17A	118.7
O1—Fe1—O2	86.43 (8)	C18—C17—H17A	118.7
O1^i—Fe1—O2	93.57 (8)	C19—C18—C17	120.5 (3)
O3—Fe1—O2^i	90.04 (8)	C19—C18—H18A	119.8
O3^i—Fe1—O2^i	89.96 (8)	C17—C18—H18A	119.8
O1—Fe1—O2^i	93.57 (8)	C18—C19—C20	119.0 (3)
O1^i—Fe1—O2^i	86.43 (8)	C18—C19—H19A	120.5
O2—Fe1—O2^i	180.0	C20—C19—H19A	120.5
N1—O1—Fe1	125.38 (17)	C19—C20—C21	120.1 (3)
N2—O2—Fe1	125.55 (17)	C19—C20—H20A	120.0
N3—O3—Fe1	131.26 (16)	C21—C20—H20A	120.0
O1—N1—C5	120.8 (3)	C20—C21—C16	123.4 (3)
O1—N1—C1	118.6 (3)	C20—C21—H21A	118.3
C5—N1—C1	120.6 (3)	C16—C21—H21A	118.3
O2—N2—C6	121.0 (2)	C23—C22—C27	114.7 (3)
O2—N2—C10	118.1 (3)	C23—C22—B1	122.1 (3)
C6—N2—C10	120.9 (3)	C27—C22—B1	122.9 (3)
O3—N3—C15	121.1 (3)	C24—C23—C22	123.0 (3)
O3—N3—C11	118.2 (2)	C24—C23—H23A	118.5
C15—N3—C11	120.7 (3)	C22—C23—H23A	118.5
C28—B1—C22	112.7 (2)	C25—C24—C23	119.7 (3)
C28—B1—C34	104.7 (2)	C25—C24—H24A	120.2
C22—B1—C34	110.2 (2)	C23—C24—H24A	120.2
C28—B1—C16	113.4 (2)	C26—C25—C24	119.5 (3)
C22—B1—C16	104.2 (2)	C26—C25—H25A	120.2
C34—B1—C16	111.7 (2)	C24—C25—H25A	120.2
N1—C1—C2	120.7 (3)	C25—C26—C27	120.0 (3)
N1—C1—H1A	119.7	C25—C26—H26A	120.0
C2—C1—H1A	119.7	C27—C26—H26A	120.0
C1—C2—C3	119.7 (3)	C26—C27—C22	123.0 (3)
C1—C2—H2A	120.1	C26—C27—H27A	118.5
C3—C2—H2A	120.1	C22—C27—H27A	118.5
C2—C3—C4	118.5 (3)	C29—C28—C33	114.4 (3)
C2—C3—H3A	120.8	C29—C28—B1	123.6 (3)
C4—C3—H3A	120.8	C33—C28—B1	121.9 (3)
C5—C4—C3	120.5 (3)	C30—C29—C28	123.1 (3)
C5—C4—H4A	119.8	C30—C29—H29A	118.5
C3—C4—H4A	119.8	C28—C29—H29A	118.5
N1—C5—C4	120.1 (3)	C31—C30—C29	120.3 (3)
N1—C5—H5A	119.9	C31—C30—H30A	119.9
C4—C5—H5A	119.9	C29—C30—H30A	119.9
N2—C6—C7	120.0 (3)	C30—C31—C32	118.8 (3)
N2—C6—H6A	120.0	C30—C31—H31A	120.6
C7—C6—H6A	120.0	C32—C31—H31A	120.6
C6—C7—C8	120.6 (3)	C33—C32—C31	120.3 (3)
C6—C7—H7A	119.7	C33—C32—H32A	119.8
C8—C7—H7A	119.7	C31—C32—H32A	119.8
C7—C8—C9	118.4 (3)	C32—C33—C28	123.0 (3)
C7—C8—H8A	120.8	C32—C33—H33A	118.5
C9—C8—H8A	120.8	C28—C33—H33A	118.5
C10—C9—C8	120.4 (3)	C35—C34—C39	114.9 (3)
C10—C9—H9A	119.8	C35—C34—B1	125.8 (3)
C8—C9—H9A	119.8	C39—C34—B1	119.2 (3)
N2—C10—C9	119.7 (3)	C36—C35—C34	122.9 (3)
N2—C10—H10A	120.1	C36—C35—H35A	118.5
C9—C10—H10A	120.1	C34—C35—H35A	118.5
N3—C11—C12	120.5 (3)	C37—C36—C35	120.3 (3)
N3—C11—H11A	119.8	C37—C36—H36A	119.8
C12—C11—H11A	119.8	C35—C36—H36A	119.8
C11—C12—C13	119.6 (3)	C36—C37—C38	118.6 (3)
C11—C12—H12A	120.2	C36—C37—H37A	120.7
C13—C12—H12A	120.2	C38—C37—H37A	120.7
C12—C13—C14	119.1 (3)	C39—C38—C37	120.3 (3)
C12—C13—H13A	120.5	C39—C38—H38A	119.8
C14—C13—H13A	120.5	C37—C38—H38A	119.8
C15—C14—C13	119.9 (3)	C38—C39—C34	122.9 (3)
C15—C14—H14A	120.0	C38—C39—H39A	118.5
C13—C14—H14A	120.0	C34—C39—H39A	118.5
O3—Fe1—O1—N1	30.7 (2)	B1—C16—C17—C18	179.8 (3)
O3^i—Fe1—O1—N1	−149.3 (2)	C16—C17—C18—C19	1.9 (5)
O2—Fe1—O1—N1	120.6 (2)	C17—C18—C19—C20	0.1 (5)
O2^i—Fe1—O1—N1	−59.4 (2)	C18—C19—C20—C21	−0.8 (5)
O3—Fe1—O2—N2	56.9 (2)	C19—C20—C21—C16	−0.4 (5)
O3^i—Fe1—O2—N2	−123.1 (2)	C17—C16—C21—C20	2.1 (5)
O1—Fe1—O2—N2	−32.9 (2)	B1—C16—C21—C20	179.7 (3)
O1^i—Fe1—O2—N2	147.1 (2)	C28—B1—C22—C23	−147.1 (3)
O1—Fe1—O3—N3	−111.6 (2)	C34—B1—C22—C23	−30.5 (4)
O1^i—Fe1—O3—N3	68.4 (2)	C16—B1—C22—C23	89.5 (3)
O2—Fe1—O3—N3	161.9 (2)	C28—B1—C22—C27	39.8 (4)
O2^i—Fe1—O3—N3	−18.1 (2)	C34—B1—C22—C27	156.4 (3)
Fe1—O1—N1—C5	36.0 (4)	C16—B1—C22—C27	−83.6 (3)
Fe1—O1—N1—C1	−145.9 (2)	C27—C22—C23—C24	1.4 (4)
Fe1—O2—N2—C6	−46.3 (3)	B1—C22—C23—C24	−172.2 (3)
Fe1—O2—N2—C10	135.1 (2)	C22—C23—C24—C25	−1.1 (5)
Fe1—O3—N3—C15	−41.8 (4)	C23—C24—C25—C26	−0.3 (5)
Fe1—O3—N3—C11	140.1 (2)	C24—C25—C26—C27	1.3 (5)
O1—N1—C1—C2	−178.9 (3)	C25—C26—C27—C22	−1.0 (5)
C5—N1—C1—C2	−0.7 (5)	C23—C22—C27—C26	−0.3 (4)
N1—C1—C2—C3	−0.1 (5)	B1—C22—C27—C26	173.2 (3)
C1—C2—C3—C4	0.1 (5)	C22—B1—C28—C29	25.9 (4)
C2—C3—C4—C5	0.6 (5)	C34—B1—C28—C29	−94.0 (3)
O1—N1—C5—C4	179.6 (3)	C16—B1—C28—C29	144.0 (3)
C1—N1—C5—C4	1.5 (5)	C22—B1—C28—C33	−159.3 (3)
C3—C4—C5—N1	−1.4 (5)	C34—B1—C28—C33	80.9 (3)
O2—N2—C6—C7	−178.7 (3)	C16—B1—C28—C33	−41.2 (4)
C10—N2—C6—C7	−0.1 (5)	C33—C28—C29—C30	2.4 (4)
N2—C6—C7—C8	−0.1 (5)	B1—C28—C29—C30	177.6 (3)
C6—C7—C8—C9	0.1 (5)	C28—C29—C30—C31	1.0 (4)
C7—C8—C9—C10	0.2 (5)	C29—C30—C31—C32	−3.0 (4)
O2—N2—C10—C9	179.0 (3)	C30—C31—C32—C33	1.5 (5)
C6—N2—C10—C9	0.4 (5)	C31—C32—C33—C28	2.2 (5)
C8—C9—C10—N2	−0.5 (5)	C29—C28—C33—C32	−4.0 (4)
O3—N3—C11—C12	−179.2 (3)	B1—C28—C33—C32	−179.3 (3)
C15—N3—C11—C12	2.7 (5)	C28—B1—C34—C35	−113.9 (3)
N3—C11—C12—C13	−0.2 (5)	C22—B1—C34—C35	124.5 (3)
C11—C12—C13—C14	−2.0 (5)	C16—B1—C34—C35	9.2 (4)
C12—C13—C14—C15	1.8 (5)	C28—B1—C34—C39	63.5 (3)
O3—N3—C15—C14	179.0 (3)	C22—B1—C34—C39	−58.0 (3)
C11—N3—C15—C14	−2.9 (5)	C16—B1—C34—C39	−173.4 (3)
C13—C14—C15—N3	0.7 (5)	C39—C34—C35—C36	0.7 (5)
C28—B1—C16—C17	−12.2 (4)	B1—C34—C35—C36	178.2 (3)
C22—B1—C16—C17	110.8 (3)	C34—C35—C36—C37	0.2 (5)
C34—B1—C16—C17	−130.2 (3)	C35—C36—C37—C38	−0.6 (5)
C28—B1—C16—C21	170.6 (3)	C36—C37—C38—C39	0.2 (5)
C22—B1—C16—C21	−66.4 (3)	C37—C38—C39—C34	0.7 (5)
C34—B1—C16—C21	52.6 (4)	C35—C34—C39—C38	−1.1 (5)
C21—C16—C17—C18	−2.9 (4)	B1—C34—C39—C38	−178.8 (3)

Symmetry code: (i) −x+1, −y+1, −z.