Crystal structure of tricarbon­yl[η⁴-6-exo-(tri­phenyl­phosphino)cyclo­hepta-2,4-dien-1-one]iron(0) tetra­fluoro­borate

The crystal structure of tricarbon­yl[η⁴-6-exo-(tri­phenyl­phosphino)cyclo­hepta-2,4-dien-1-one]iron(0) tetra­fluoro­borate is described. The two independent tricarbon­yl[η⁴-6-exo-(tri­phenyl­phosphino)cyclo­hepta-2,4-dien-1-one] iron(0) cations and their corresponding anions form dimers, which constitute the asymmetric unit of the structure within the (100) plane.

Computing details

Tricarbonyl[η⁴-6-exo-(triphenylphosphino)cyclohepta-2,4-dien-1-one]\ iron(0) tetrafluoroborate dichloromethane hemisolvate

Crystal data

[Fe(C28H22O4)(CO)3]BF4·0.5CH2Cl2	Z = 4
Mr = 638.57	F(000) = 1300
Triclinic, P1	Dx = 1.523 Mg m^−3
a = 9.9343 (2) Å	Mo Kα radiation, λ = 0.71073 Å
b = 10.9767 (3) Å	Cell parameters from 14608 reflections
c = 26.4168 (6) Å	θ = 2.3–25.9°
α = 86.993 (2)°	µ = 0.76 mm^−1
β = 82.468 (2)°	T = 100 K
γ = 77.300 (2)°	Block, yellow
V = 2785.09 (12) Å^3	0.3 × 0.14 × 0.08 mm

Data collection

Rigaku Oxford Diffraction XtaLAB Mini II diffractometer	9882 independent reflections
Radiation source: fine-focus sealed X-ray tube, Rigaku (Mo) X-ray Source	7785 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.054
Detector resolution: 10.0000 pixels mm^-1	θmax = 25.1°, θmin = 2.0°
ω scans	h = −11→11
Absorption correction: analytical (CrysAlisPro; Rigaku OD, 2023)	k = −13→13
Tmin = 0.841, Tmax = 0.969	l = −31→31
59046 measured reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.041	H-atom parameters constrained
wR(F^2) = 0.103	w = 1/[σ^2(Fo^2) + (0.0554P)^2 + 0.9998P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = 0.001
9882 reflections	Δρmax = 0.54 e Å^−3
730 parameters	Δρmin = −0.43 e Å^−3
9 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
P2	0.49890 (7)	0.80234 (6)	0.85505 (2)	0.01236 (16)
Fe2	0.76338 (4)	0.40071 (4)	0.89551 (2)	0.01306 (11)
O5	0.8797 (2)	0.49399 (18)	0.75394 (7)	0.0214 (5)
O6	0.6413 (2)	0.28814 (19)	0.81779 (7)	0.0266 (5)
O7	0.9804 (2)	0.18494 (18)	0.92305 (7)	0.0231 (5)
O8	0.5743 (2)	0.3482 (2)	0.98587 (7)	0.0285 (5)
C29	0.6417 (3)	0.5823 (2)	0.89315 (10)	0.0145 (6)
H29	0.556816	0.593076	0.918838	0.017*
C30	0.7655 (3)	0.5796 (2)	0.91661 (10)	0.0149 (6)
H30	0.756979	0.598566	0.953652	0.018*
C31	0.8961 (3)	0.5230 (2)	0.89111 (10)	0.0159 (6)
H31	0.977935	0.502297	0.910803	0.019*
C32	0.9086 (3)	0.4713 (3)	0.84151 (10)	0.0160 (6)
H32	0.997745	0.409752	0.832129	0.019*
C33	0.8442 (3)	0.5353 (3)	0.79735 (10)	0.0155 (6)
C34	0.7409 (3)	0.6599 (2)	0.80507 (10)	0.0165 (6)
H34A	0.713284	0.694001	0.771616	0.020*
H34B	0.786063	0.719880	0.819411	0.020*
C35	0.6098 (3)	0.6455 (2)	0.84144 (9)	0.0136 (6)
H35	0.556541	0.595660	0.824317	0.016*
C36	0.6867 (3)	0.3314 (3)	0.84864 (10)	0.0175 (6)
C37	0.8977 (3)	0.2693 (3)	0.91181 (10)	0.0173 (6)
C38	0.6482 (3)	0.3682 (3)	0.95096 (10)	0.0173 (6)
C39	0.5932 (3)	0.8834 (2)	0.89063 (9)	0.0122 (6)
C40	0.6901 (3)	0.9485 (2)	0.86506 (10)	0.0166 (6)
H40	0.702505	0.953906	0.828798	0.020*
C41	0.7676 (3)	1.0048 (3)	0.89304 (10)	0.0192 (6)
H41	0.832112	1.049971	0.875878	0.023*
C42	0.7511 (3)	0.9952 (3)	0.94643 (11)	0.0200 (7)
H42	0.803154	1.035219	0.965383	0.024*
C43	0.6592 (3)	0.9277 (3)	0.97171 (10)	0.0157 (6)
H43	0.650592	0.919132	1.007893	0.019*
C44	0.5792 (3)	0.8722 (2)	0.94406 (10)	0.0139 (6)
H44	0.515241	0.826836	0.961476	0.017*
C45	0.3386 (3)	0.7855 (2)	0.89292 (10)	0.0134 (6)
C46	0.3015 (3)	0.6696 (3)	0.90128 (10)	0.0169 (6)
H46	0.361384	0.596876	0.886685	0.020*
C47	0.1768 (3)	0.6603 (3)	0.93104 (11)	0.0205 (7)
H47	0.153518	0.581082	0.937688	0.025*
C48	0.0867 (3)	0.7676 (3)	0.95092 (11)	0.0201 (7)
H48	0.000884	0.761797	0.970466	0.024*
C49	0.1227 (3)	0.8837 (3)	0.94208 (10)	0.0183 (6)
H49	0.060856	0.956466	0.955709	0.022*
C50	0.2479 (3)	0.8940 (3)	0.91362 (10)	0.0160 (6)
H50	0.272247	0.973078	0.908149	0.019*
C51	0.4586 (3)	0.8938 (2)	0.79783 (9)	0.0142 (6)
C52	0.4425 (3)	0.8367 (3)	0.75349 (10)	0.0169 (6)
H52	0.456999	0.748360	0.752392	0.020*
C53	0.4047 (3)	0.9112 (3)	0.71075 (10)	0.0218 (7)
H53	0.393439	0.873265	0.680526	0.026*
C54	0.3839 (3)	1.0399 (3)	0.71241 (11)	0.0262 (7)
H54	0.359061	1.089691	0.683175	0.031*
C55	0.3990 (3)	1.0971 (3)	0.75671 (11)	0.0268 (7)
H55	0.384692	1.185501	0.757477	0.032*
C56	0.4353 (3)	1.0245 (3)	0.79987 (10)	0.0199 (7)
H56	0.444019	1.063075	0.830287	0.024*
P1	0.94285 (7)	0.20756 (6)	0.64553 (2)	0.01226 (16)
O1	0.5518 (2)	0.53885 (18)	0.72809 (7)	0.0245 (5)
Fe1	0.70408 (4)	0.60845 (4)	0.59115 (2)	0.01357 (11)
C1	0.8213 (3)	0.4256 (2)	0.60006 (9)	0.0126 (6)
H1	0.913470	0.411913	0.578387	0.015*
C2	0.7095 (3)	0.4278 (2)	0.57052 (10)	0.0160 (6)
H2	0.731133	0.405510	0.533685	0.019*
O2	0.4934 (2)	0.81613 (18)	0.55330 (8)	0.0254 (5)
C3	0.5726 (3)	0.4871 (3)	0.58972 (11)	0.0185 (6)
H3	0.499787	0.506083	0.565967	0.022*
O3	0.9219 (2)	0.6536 (2)	0.50941 (8)	0.0273 (5)
C4	0.5435 (3)	0.5435 (3)	0.63893 (10)	0.0174 (6)
H4	0.453410	0.606242	0.643897	0.021*
O4	0.7946 (2)	0.73153 (19)	0.67411 (8)	0.0272 (5)
C5	0.5929 (3)	0.4868 (3)	0.68714 (10)	0.0174 (6)
C6	0.6918 (3)	0.3593 (3)	0.68483 (10)	0.0171 (6)
H6A	0.649606	0.299488	0.668921	0.021*
H6B	0.707112	0.328216	0.719929	0.021*
C7	0.8327 (3)	0.3667 (2)	0.65366 (9)	0.0130 (6)
H7	0.880827	0.416729	0.672986	0.016*
C8	0.5753 (3)	0.7365 (3)	0.56836 (10)	0.0173 (6)
C9	0.8363 (3)	0.6373 (3)	0.54088 (11)	0.0186 (6)
C10	0.7618 (3)	0.6834 (3)	0.64182 (11)	0.0181 (6)
C11	0.8592 (3)	0.1224 (2)	0.60744 (10)	0.0125 (6)
C12	0.8886 (3)	0.1261 (2)	0.55398 (10)	0.0133 (6)
H12	0.957399	0.168329	0.538081	0.016*
C13	0.8167 (3)	0.0676 (2)	0.52443 (10)	0.0159 (6)
H13	0.836029	0.070149	0.488247	0.019*
C14	0.7169 (3)	0.0058 (3)	0.54771 (10)	0.0186 (6)
H14	0.669280	−0.035317	0.527338	0.022*
C15	0.6853 (3)	0.0030 (3)	0.60082 (10)	0.0177 (6)
H15	0.615918	−0.039006	0.616404	0.021*
C16	0.7559 (3)	0.0620 (2)	0.63085 (10)	0.0150 (6)
H16	0.734259	0.061266	0.666957	0.018*
C17	1.1110 (3)	0.2205 (2)	0.61364 (9)	0.0139 (6)
C18	1.2036 (3)	0.1120 (3)	0.59409 (9)	0.0155 (6)
H18	1.175348	0.034497	0.595495	0.019*
C19	1.3374 (3)	0.1205 (3)	0.57264 (10)	0.0189 (7)
H19	1.400826	0.047994	0.559412	0.023*
C20	1.3790 (3)	0.2337 (3)	0.57043 (11)	0.0221 (7)
H20	1.470133	0.238330	0.555546	0.026*
C21	1.2875 (3)	0.3400 (3)	0.58992 (11)	0.0236 (7)
H21	1.316252	0.417319	0.588198	0.028*
C22	1.1544 (3)	0.3338 (3)	0.61191 (10)	0.0188 (6)
H22	1.092670	0.406478	0.625785	0.023*
C23	0.9730 (3)	0.1234 (3)	0.70496 (10)	0.0157 (6)
C24	0.9921 (3)	−0.0070 (3)	0.70735 (11)	0.0226 (7)
H24	0.976679	−0.050371	0.679188	0.027*
C25	1.0334 (3)	−0.0724 (3)	0.75100 (12)	0.0298 (8)
H25	1.044555	−0.160654	0.753021	0.036*
C26	1.0588 (3)	−0.0089 (3)	0.79202 (11)	0.0272 (8)
H26	1.087283	−0.054269	0.821806	0.033*
C27	1.0425 (3)	0.1197 (3)	0.78950 (10)	0.0253 (7)
H27	1.061477	0.162045	0.817316	0.030*
C28	0.9983 (3)	0.1875 (3)	0.74612 (10)	0.0194 (6)
H28	0.985532	0.275874	0.744555	0.023*
B1	1.1632 (3)	0.7161 (3)	0.59857 (12)	0.0190 (7)
F1	1.06555 (19)	0.81871 (17)	0.58349 (7)	0.0392 (5)
F2	1.09598 (19)	0.62678 (16)	0.62366 (7)	0.0344 (5)
F3	1.25338 (19)	0.66298 (17)	0.55619 (6)	0.0332 (5)
F4	1.24188 (19)	0.75704 (18)	0.63210 (7)	0.0371 (5)
B2	1.2845 (4)	0.2994 (3)	0.90769 (14)	0.0241 (8)
F5	1.2026 (2)	0.3128 (2)	0.86803 (8)	0.0563 (6)
F6	1.3542 (2)	0.17533 (15)	0.91095 (6)	0.0358 (5)
F7	1.38046 (19)	0.37573 (18)	0.89795 (8)	0.0454 (5)
F8	1.1993 (2)	0.33346 (18)	0.95371 (7)	0.0453 (5)
Cl1A	1.25733 (10)	0.41520 (8)	0.72180 (3)	0.0411 (2)
Cl2A	1.18892 (9)	0.61367 (8)	0.79693 (3)	0.0331 (2)
C57A	1.1926 (4)	0.5766 (3)	0.73249 (11)	0.0316 (7)
H57A	1.251916	0.624921	0.710549	0.038*
H57B	1.097398	0.601362	0.722659	0.038*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
P2	0.0146 (4)	0.0111 (4)	0.0105 (3)	−0.0010 (3)	−0.0010 (3)	−0.0018 (3)
Fe2	0.0128 (2)	0.0127 (2)	0.0132 (2)	−0.00214 (16)	−0.00068 (16)	−0.00078 (15)
O5	0.0223 (11)	0.0224 (12)	0.0170 (10)	−0.0010 (9)	0.0020 (9)	−0.0053 (8)
O6	0.0321 (13)	0.0305 (13)	0.0221 (11)	−0.0144 (10)	−0.0070 (10)	−0.0037 (10)
O7	0.0209 (11)	0.0180 (12)	0.0293 (11)	−0.0023 (10)	−0.0039 (9)	0.0023 (9)
O8	0.0297 (13)	0.0345 (14)	0.0203 (11)	−0.0111 (11)	0.0054 (10)	0.0043 (10)
C29	0.0149 (15)	0.0135 (15)	0.0123 (13)	−0.0005 (12)	0.0044 (11)	−0.0014 (11)
C30	0.0204 (15)	0.0107 (14)	0.0149 (13)	−0.0050 (12)	−0.0041 (12)	−0.0002 (11)
C31	0.0180 (15)	0.0121 (15)	0.0194 (14)	−0.0062 (12)	−0.0051 (12)	0.0019 (11)
C32	0.0106 (14)	0.0142 (15)	0.0230 (15)	−0.0035 (12)	0.0009 (12)	−0.0011 (12)
C33	0.0137 (14)	0.0141 (15)	0.0185 (14)	−0.0059 (12)	0.0034 (12)	−0.0006 (11)
C34	0.0195 (15)	0.0147 (15)	0.0128 (13)	−0.0009 (12)	0.0029 (11)	−0.0003 (11)
C35	0.0151 (14)	0.0111 (14)	0.0127 (13)	0.0011 (11)	−0.0014 (11)	−0.0019 (11)
C36	0.0163 (15)	0.0162 (16)	0.0181 (15)	−0.0027 (12)	0.0015 (12)	0.0036 (12)
C37	0.0190 (16)	0.0166 (16)	0.0171 (14)	−0.0066 (13)	0.0003 (12)	−0.0024 (12)
C38	0.0187 (16)	0.0125 (15)	0.0204 (15)	−0.0002 (12)	−0.0075 (13)	0.0006 (12)
C39	0.0112 (14)	0.0103 (14)	0.0140 (13)	0.0010 (11)	−0.0025 (11)	−0.0017 (10)
C40	0.0203 (15)	0.0146 (15)	0.0132 (13)	−0.0024 (12)	0.0013 (12)	−0.0007 (11)
C41	0.0157 (15)	0.0205 (16)	0.0219 (15)	−0.0079 (13)	0.0039 (12)	−0.0027 (12)
C42	0.0164 (15)	0.0222 (17)	0.0215 (15)	−0.0020 (13)	−0.0035 (12)	−0.0089 (12)
C43	0.0154 (15)	0.0174 (16)	0.0122 (13)	0.0011 (12)	−0.0009 (11)	−0.0029 (11)
C44	0.0146 (14)	0.0104 (14)	0.0149 (13)	−0.0006 (11)	0.0022 (11)	−0.0018 (11)
C45	0.0139 (14)	0.0151 (15)	0.0121 (13)	−0.0029 (12)	−0.0055 (11)	−0.0006 (11)
C46	0.0157 (15)	0.0161 (16)	0.0189 (14)	−0.0025 (12)	−0.0023 (12)	−0.0042 (12)
C47	0.0202 (16)	0.0203 (17)	0.0241 (15)	−0.0091 (13)	−0.0076 (13)	0.0030 (12)
C48	0.0120 (15)	0.0276 (18)	0.0216 (15)	−0.0054 (13)	−0.0027 (12)	−0.0015 (13)
C49	0.0144 (15)	0.0215 (17)	0.0170 (14)	0.0016 (12)	−0.0022 (12)	−0.0040 (12)
C50	0.0192 (15)	0.0127 (15)	0.0164 (14)	−0.0019 (12)	−0.0055 (12)	−0.0021 (11)
C51	0.0151 (14)	0.0132 (15)	0.0126 (13)	−0.0005 (12)	−0.0003 (11)	−0.0002 (11)
C52	0.0161 (15)	0.0173 (16)	0.0174 (14)	−0.0041 (12)	0.0000 (12)	−0.0042 (12)
C53	0.0190 (16)	0.0320 (19)	0.0136 (14)	−0.0036 (14)	−0.0025 (12)	−0.0015 (13)
C54	0.0269 (18)	0.033 (2)	0.0160 (15)	−0.0023 (15)	−0.0049 (13)	0.0083 (13)
C55	0.0343 (19)	0.0172 (17)	0.0269 (17)	−0.0002 (14)	−0.0066 (14)	0.0023 (13)
C56	0.0286 (17)	0.0125 (15)	0.0175 (14)	−0.0005 (13)	−0.0050 (13)	−0.0004 (12)
P1	0.0142 (4)	0.0106 (4)	0.0114 (3)	−0.0015 (3)	−0.0006 (3)	−0.0023 (3)
O1	0.0242 (12)	0.0230 (12)	0.0231 (11)	−0.0030 (9)	0.0086 (9)	−0.0082 (9)
Fe1	0.0123 (2)	0.0118 (2)	0.0157 (2)	−0.00230 (16)	0.00080 (16)	−0.00029 (16)
C1	0.0148 (14)	0.0106 (14)	0.0109 (12)	−0.0016 (11)	0.0028 (11)	−0.0023 (10)
C2	0.0225 (16)	0.0093 (14)	0.0171 (14)	−0.0055 (12)	−0.0020 (12)	−0.0013 (11)
O2	0.0208 (12)	0.0184 (12)	0.0360 (12)	−0.0016 (10)	−0.0063 (10)	0.0042 (10)
C3	0.0164 (15)	0.0165 (16)	0.0246 (15)	−0.0080 (12)	−0.0049 (12)	0.0059 (12)
O3	0.0255 (12)	0.0338 (14)	0.0228 (11)	−0.0115 (10)	0.0045 (10)	0.0023 (9)
C4	0.0087 (14)	0.0159 (16)	0.0258 (15)	−0.0025 (12)	0.0033 (12)	0.0025 (12)
O4	0.0359 (13)	0.0264 (13)	0.0219 (11)	−0.0117 (10)	−0.0031 (10)	−0.0035 (10)
C5	0.0112 (14)	0.0169 (16)	0.0230 (15)	−0.0059 (12)	0.0066 (12)	0.0000 (12)
C6	0.0187 (15)	0.0176 (16)	0.0130 (13)	−0.0031 (12)	0.0047 (12)	−0.0009 (11)
C7	0.0158 (14)	0.0106 (14)	0.0122 (13)	−0.0021 (11)	0.0004 (11)	−0.0031 (11)
C8	0.0152 (15)	0.0172 (16)	0.0205 (15)	−0.0087 (13)	0.0038 (12)	−0.0022 (12)
C9	0.0209 (16)	0.0161 (16)	0.0191 (15)	−0.0027 (13)	−0.0057 (13)	−0.0001 (12)
C10	0.0178 (15)	0.0135 (15)	0.0193 (15)	−0.0012 (12)	0.0058 (12)	0.0038 (12)
C11	0.0132 (14)	0.0097 (14)	0.0139 (13)	−0.0005 (11)	−0.0018 (11)	−0.0017 (11)
C12	0.0123 (14)	0.0115 (15)	0.0148 (13)	−0.0017 (11)	0.0019 (11)	−0.0012 (11)
C13	0.0170 (15)	0.0168 (15)	0.0124 (13)	0.0002 (12)	−0.0016 (11)	−0.0026 (11)
C14	0.0190 (16)	0.0179 (16)	0.0205 (14)	−0.0052 (13)	−0.0044 (12)	−0.0058 (12)
C15	0.0163 (15)	0.0154 (15)	0.0209 (14)	−0.0053 (12)	0.0025 (12)	−0.0011 (12)
C16	0.0185 (15)	0.0134 (15)	0.0126 (13)	−0.0026 (12)	−0.0010 (11)	−0.0014 (11)
C17	0.0146 (14)	0.0155 (15)	0.0111 (13)	−0.0011 (12)	−0.0026 (11)	−0.0019 (11)
C18	0.0174 (15)	0.0162 (15)	0.0139 (13)	−0.0036 (12)	−0.0045 (11)	−0.0028 (11)
C19	0.0129 (15)	0.0249 (17)	0.0161 (14)	0.0047 (13)	−0.0049 (12)	−0.0039 (12)
C20	0.0118 (15)	0.0287 (18)	0.0256 (16)	−0.0050 (13)	−0.0007 (12)	−0.0007 (13)
C21	0.0170 (16)	0.0215 (17)	0.0341 (17)	−0.0074 (13)	−0.0035 (13)	−0.0022 (14)
C22	0.0169 (15)	0.0156 (16)	0.0242 (15)	−0.0025 (12)	−0.0038 (12)	−0.0055 (12)
C23	0.0139 (14)	0.0177 (15)	0.0126 (13)	0.0000 (12)	0.0023 (11)	0.0015 (11)
C24	0.0269 (17)	0.0185 (17)	0.0221 (15)	−0.0032 (13)	−0.0052 (13)	−0.0004 (12)
C25	0.0345 (19)	0.0215 (18)	0.0311 (18)	−0.0018 (15)	−0.0054 (15)	0.0066 (14)
C26	0.0226 (17)	0.038 (2)	0.0151 (15)	0.0037 (15)	−0.0015 (13)	0.0095 (14)
C27	0.0242 (17)	0.034 (2)	0.0129 (14)	0.0034 (14)	0.0005 (12)	−0.0068 (13)
C28	0.0185 (16)	0.0220 (17)	0.0156 (14)	−0.0003 (13)	−0.0004 (12)	−0.0040 (12)
B1	0.0183 (18)	0.0163 (18)	0.0203 (17)	0.0000 (14)	−0.0015 (14)	−0.0007 (14)
F1	0.0316 (11)	0.0366 (12)	0.0390 (11)	0.0082 (9)	0.0001 (9)	0.0159 (9)
F2	0.0425 (12)	0.0244 (10)	0.0363 (10)	−0.0137 (9)	0.0039 (9)	0.0046 (8)
F3	0.0360 (11)	0.0324 (11)	0.0274 (10)	−0.0036 (9)	0.0068 (8)	−0.0092 (8)
F4	0.0352 (11)	0.0458 (13)	0.0344 (10)	−0.0141 (9)	−0.0067 (9)	−0.0093 (9)
B2	0.0226 (19)	0.0179 (19)	0.0313 (19)	−0.0027 (15)	−0.0054 (16)	0.0039 (15)
F5	0.0337 (12)	0.0883 (18)	0.0516 (13)	−0.0204 (12)	−0.0224 (10)	0.0308 (12)
F6	0.0588 (13)	0.0175 (10)	0.0240 (9)	0.0039 (9)	−0.0005 (9)	0.0003 (7)
F7	0.0285 (11)	0.0290 (12)	0.0799 (16)	−0.0121 (9)	0.0014 (10)	−0.0064 (11)
F8	0.0466 (13)	0.0345 (12)	0.0496 (12)	−0.0045 (10)	0.0119 (10)	−0.0154 (10)
Cl1A	0.0475 (6)	0.0249 (5)	0.0523 (5)	−0.0028 (4)	−0.0173 (4)	−0.0064 (4)
Cl2A	0.0452 (5)	0.0323 (5)	0.0239 (4)	−0.0120 (4)	−0.0065 (4)	0.0026 (3)
C57A	0.041 (2)	0.0278 (15)	0.0252 (14)	−0.0055 (15)	−0.0040 (14)	0.0010 (13)

Geometric parameters (Å, º)

P2—C35	1.853 (3)	Fe1—C2	2.071 (3)
P2—C39	1.799 (3)	Fe1—C3	2.065 (3)
P2—C45	1.807 (3)	Fe1—C4	2.127 (3)
P2—C51	1.810 (3)	Fe1—C8	1.816 (3)
Fe2—C29	2.094 (3)	Fe1—C9	1.809 (3)
Fe2—C30	2.074 (3)	Fe1—C10	1.822 (3)
Fe2—C31	2.068 (3)	C1—H1	1.0000
Fe2—C32	2.134 (3)	C1—C2	1.434 (4)
Fe2—C36	1.815 (3)	C1—C7	1.533 (3)
Fe2—C37	1.812 (3)	C2—H2	1.0000
Fe2—C38	1.808 (3)	C2—C3	1.412 (4)
O5—C33	1.234 (3)	O2—C8	1.149 (3)
O6—C36	1.150 (3)	C3—H3	1.0000
O7—C37	1.149 (3)	C3—C4	1.436 (4)
O8—C38	1.145 (3)	O3—C9	1.145 (3)
C29—H29	1.0000	C4—H4	1.0000
C29—C30	1.442 (4)	C4—C5	1.482 (4)
C29—C35	1.538 (3)	O4—C10	1.144 (3)
C30—H30	1.0000	C5—C6	1.522 (4)
C30—C31	1.408 (4)	C6—H6A	0.9900
C31—H31	1.0000	C6—H6B	0.9900
C31—C32	1.435 (4)	C6—C7	1.544 (4)
C32—H32	1.0000	C7—H7	1.0000
C32—C33	1.475 (4)	C11—C12	1.404 (3)
C33—C34	1.524 (4)	C11—C16	1.402 (4)
C34—H34A	0.9900	C12—H12	0.9500
C34—H34B	0.9900	C12—C13	1.390 (4)
C34—C35	1.546 (4)	C13—H13	0.9500
C35—H35	1.0000	C13—C14	1.384 (4)
C39—C40	1.405 (4)	C14—H14	0.9500
C39—C44	1.401 (3)	C14—C15	1.397 (4)
C40—H40	0.9500	C15—H15	0.9500
C40—C41	1.388 (4)	C15—C16	1.393 (4)
C41—H41	0.9500	C16—H16	0.9500
C41—C42	1.399 (4)	C17—C18	1.411 (4)
C42—H42	0.9500	C17—C22	1.400 (4)
C42—C43	1.383 (4)	C18—H18	0.9500
C43—H43	0.9500	C18—C19	1.396 (4)
C43—C44	1.396 (4)	C19—H19	0.9500
C44—H44	0.9500	C19—C20	1.389 (4)
C45—C46	1.399 (4)	C20—H20	0.9500
C45—C50	1.413 (4)	C20—C21	1.388 (4)
C46—H46	0.9500	C21—H21	0.9500
C46—C47	1.399 (4)	C21—C22	1.388 (4)
C47—H47	0.9500	C22—H22	0.9500
C47—C48	1.393 (4)	C23—C24	1.402 (4)
C48—H48	0.9500	C23—C28	1.403 (4)
C48—C49	1.398 (4)	C24—H24	0.9500
C49—H49	0.9500	C24—C25	1.386 (4)
C49—C50	1.390 (4)	C25—H25	0.9500
C50—H50	0.9500	C25—C26	1.397 (4)
C51—C52	1.400 (4)	C26—H26	0.9500
C51—C56	1.405 (4)	C26—C27	1.384 (4)
C52—H52	0.9500	C27—H27	0.9500
C52—C53	1.401 (4)	C27—C28	1.400 (4)
C53—H53	0.9500	C28—H28	0.9500
C53—C54	1.384 (4)	B1—F1	1.394 (4)
C54—H54	0.9500	B1—F2	1.396 (4)
C54—C55	1.397 (4)	B1—F3	1.404 (3)
C55—H55	0.9500	B1—F4	1.406 (4)
C55—C56	1.397 (4)	B2—F5	1.392 (4)
C56—H56	0.9500	B2—F6	1.389 (4)
P1—C7	1.853 (3)	B2—F7	1.393 (4)
P1—C11	1.799 (3)	B2—F8	1.405 (4)
P1—C17	1.801 (3)	Cl1A—C57A	1.771 (3)
P1—C23	1.805 (3)	Cl2A—C57A	1.765 (3)
O1—C5	1.229 (3)	C57A—H57A	0.9900
Fe1—C1	2.106 (3)	C57A—H57B	0.9900
C39—P2—C35	107.22 (12)	C3—Fe1—C1	72.32 (11)
C39—P2—C45	109.80 (12)	C3—Fe1—C2	39.93 (11)
C39—P2—C51	108.45 (12)	C3—Fe1—C4	40.04 (10)
C45—P2—C35	109.27 (12)	C8—Fe1—C1	159.35 (11)
C45—P2—C51	109.02 (12)	C8—Fe1—C2	119.34 (12)
C51—P2—C35	113.05 (12)	C8—Fe1—C3	90.88 (12)
C29—Fe2—C32	85.14 (10)	C8—Fe1—C4	89.74 (11)
C30—Fe2—C29	40.48 (10)	C8—Fe1—C10	101.08 (12)
C30—Fe2—C32	72.09 (10)	C9—Fe1—C1	89.05 (11)
C31—Fe2—C29	72.52 (11)	C9—Fe1—C2	95.78 (12)
C31—Fe2—C30	39.75 (10)	C9—Fe1—C3	127.05 (12)
C31—Fe2—C32	39.90 (10)	C9—Fe1—C4	167.04 (12)
C36—Fe2—C29	98.70 (11)	C9—Fe1—C8	91.88 (12)
C36—Fe2—C30	136.74 (11)	C9—Fe1—C10	96.79 (12)
C36—Fe2—C31	134.13 (11)	C10—Fe1—C1	99.29 (11)
C36—Fe2—C32	95.62 (11)	C10—Fe1—C2	137.07 (11)
C37—Fe2—C29	160.40 (12)	C10—Fe1—C3	134.26 (11)
C37—Fe2—C30	120.23 (12)	C10—Fe1—C4	95.51 (11)
C37—Fe2—C31	92.41 (12)	Fe1—C1—H1	112.0
C37—Fe2—C32	91.19 (11)	C2—C1—Fe1	68.62 (15)
C37—Fe2—C36	100.82 (12)	C2—C1—H1	112.0
C38—Fe2—C29	88.42 (11)	C2—C1—C7	125.5 (2)
C38—Fe2—C30	95.26 (11)	C7—C1—Fe1	119.90 (17)
C38—Fe2—C31	126.49 (11)	C7—C1—H1	112.0
C38—Fe2—C32	166.34 (12)	Fe1—C2—H2	119.4
C38—Fe2—C36	97.26 (12)	C1—C2—Fe1	71.24 (15)
C38—Fe2—C37	90.87 (12)	C1—C2—H2	119.4
Fe2—C29—H29	111.9	C3—C2—Fe1	69.78 (15)
C30—C29—Fe2	69.04 (15)	C3—C2—C1	119.7 (2)
C30—C29—H29	111.9	C3—C2—H2	119.4
C30—C29—C35	125.5 (2)	Fe1—C3—H3	118.9
C35—C29—Fe2	119.85 (17)	C2—C3—Fe1	70.29 (15)
C35—C29—H29	111.9	C2—C3—H3	118.9
Fe2—C30—H30	119.5	C2—C3—C4	120.8 (2)
C29—C30—Fe2	70.48 (15)	C4—C3—Fe1	72.34 (16)
C29—C30—H30	119.5	C4—C3—H3	118.9
C31—C30—Fe2	69.88 (15)	Fe1—C4—H4	114.0
C31—C30—C29	119.4 (2)	C3—C4—Fe1	67.62 (15)
C31—C30—H30	119.5	C3—C4—H4	114.0
Fe2—C31—H31	118.8	C3—C4—C5	126.6 (2)
C30—C31—Fe2	70.37 (16)	C5—C4—Fe1	111.10 (18)
C30—C31—H31	118.8	C5—C4—H4	114.0
C30—C31—C32	121.2 (2)	O1—C5—C4	121.2 (3)
C32—C31—Fe2	72.50 (15)	O1—C5—C6	120.7 (3)
C32—C31—H31	118.8	C4—C5—C6	118.0 (2)
Fe2—C32—H32	114.1	C5—C6—H6A	109.4
C31—C32—Fe2	67.59 (15)	C5—C6—H6B	109.4
C31—C32—H32	114.1	C5—C6—C7	111.0 (2)
C31—C32—C33	125.5 (2)	H6A—C6—H6B	108.0
C33—C32—Fe2	112.39 (18)	C7—C6—H6A	109.4
C33—C32—H32	114.1	C7—C6—H6B	109.4
O5—C33—C32	121.1 (2)	P1—C7—H7	108.6
O5—C33—C34	119.6 (2)	C1—C7—P1	106.93 (17)
C32—C33—C34	119.1 (2)	C1—C7—C6	114.4 (2)
C33—C34—H34A	109.3	C1—C7—H7	108.6
C33—C34—H34B	109.3	C6—C7—P1	109.73 (18)
C33—C34—C35	111.5 (2)	C6—C7—H7	108.6
H34A—C34—H34B	108.0	O2—C8—Fe1	178.8 (3)
C35—C34—H34A	109.3	O3—C9—Fe1	178.6 (3)
C35—C34—H34B	109.3	O4—C10—Fe1	178.2 (3)
P2—C35—H35	108.9	C12—C11—P1	119.8 (2)
C29—C35—P2	107.10 (17)	C16—C11—P1	119.85 (19)
C29—C35—C34	113.7 (2)	C16—C11—C12	120.1 (2)
C29—C35—H35	108.9	C11—C12—H12	120.1
C34—C35—P2	109.12 (18)	C13—C12—C11	119.8 (2)
C34—C35—H35	108.9	C13—C12—H12	120.1
O6—C36—Fe2	177.8 (2)	C12—C13—H13	120.0
O7—C37—Fe2	178.2 (3)	C14—C13—C12	120.0 (2)
O8—C38—Fe2	179.3 (3)	C14—C13—H13	120.0
C40—C39—P2	120.3 (2)	C13—C14—H14	119.6
C44—C39—P2	119.8 (2)	C13—C14—C15	120.8 (3)
C44—C39—C40	119.7 (2)	C15—C14—H14	119.6
C39—C40—H40	120.2	C14—C15—H15	120.1
C41—C40—C39	119.7 (2)	C16—C15—C14	119.8 (3)
C41—C40—H40	120.2	C16—C15—H15	120.1
C40—C41—H41	119.9	C11—C16—H16	120.2
C40—C41—C42	120.3 (3)	C15—C16—C11	119.6 (2)
C42—C41—H41	119.9	C15—C16—H16	120.2
C41—C42—H42	119.9	C18—C17—P1	118.9 (2)
C43—C42—C41	120.3 (3)	C22—C17—P1	120.9 (2)
C43—C42—H42	119.9	C22—C17—C18	120.0 (2)
C42—C43—H43	120.0	C17—C18—H18	120.6
C42—C43—C44	120.0 (2)	C19—C18—C17	118.8 (3)
C44—C43—H43	120.0	C19—C18—H18	120.6
C39—C44—H44	120.0	C18—C19—H19	119.6
C43—C44—C39	120.1 (3)	C20—C19—C18	120.7 (3)
C43—C44—H44	120.0	C20—C19—H19	119.6
C46—C45—P2	122.0 (2)	C19—C20—H20	119.9
C46—C45—C50	119.8 (3)	C21—C20—C19	120.2 (3)
C50—C45—P2	118.2 (2)	C21—C20—H20	119.9
C45—C46—H46	119.9	C20—C21—H21	119.9
C47—C46—C45	120.3 (3)	C22—C21—C20	120.3 (3)
C47—C46—H46	119.9	C22—C21—H21	119.9
C46—C47—H47	120.1	C17—C22—H22	120.0
C48—C47—C46	119.8 (3)	C21—C22—C17	120.0 (3)
C48—C47—H47	120.1	C21—C22—H22	120.0
C47—C48—H48	120.0	C24—C23—P1	120.0 (2)
C47—C48—C49	119.9 (3)	C24—C23—C28	120.2 (3)
C49—C48—H48	120.0	C28—C23—P1	119.0 (2)
C48—C49—H49	119.6	C23—C24—H24	120.2
C50—C49—C48	120.9 (3)	C25—C24—C23	119.7 (3)
C50—C49—H49	119.6	C25—C24—H24	120.2
C45—C50—H50	120.4	C24—C25—H25	119.9
C49—C50—C45	119.2 (3)	C24—C25—C26	120.2 (3)
C49—C50—H50	120.4	C26—C25—H25	119.9
C52—C51—P2	121.0 (2)	C25—C26—H26	119.8
C52—C51—C56	120.5 (2)	C27—C26—C25	120.4 (3)
C56—C51—P2	118.3 (2)	C27—C26—H26	119.8
C51—C52—H52	120.3	C26—C27—H27	119.9
C51—C52—C53	119.3 (3)	C26—C27—C28	120.2 (3)
C53—C52—H52	120.3	C28—C27—H27	119.9
C52—C53—H53	119.9	C23—C28—H28	120.4
C54—C53—C52	120.2 (3)	C27—C28—C23	119.3 (3)
C54—C53—H53	119.9	C27—C28—H28	120.4
C53—C54—H54	119.7	F1—B1—F2	110.1 (3)
C53—C54—C55	120.6 (3)	F1—B1—F3	110.7 (2)
C55—C54—H54	119.7	F1—B1—F4	108.4 (3)
C54—C55—H55	120.0	F2—B1—F3	109.8 (2)
C56—C55—C54	120.1 (3)	F2—B1—F4	109.3 (2)
C56—C55—H55	120.0	F3—B1—F4	108.6 (2)
C51—C56—H56	120.4	F5—B2—F7	109.7 (3)
C55—C56—C51	119.3 (3)	F5—B2—F8	109.4 (3)
C55—C56—H56	120.4	F6—B2—F5	108.6 (3)
C11—P1—C7	107.74 (12)	F6—B2—F7	109.7 (3)
C11—P1—C17	110.56 (12)	F6—B2—F8	109.9 (3)
C11—P1—C23	109.76 (13)	F7—B2—F8	109.5 (3)
C17—P1—C7	108.54 (12)	Cl1A—C57A—H57A	109.2
C17—P1—C23	106.44 (12)	Cl1A—C57A—H57B	109.2
C23—P1—C7	113.81 (12)	Cl2A—C57A—Cl1A	112.05 (17)
C1—Fe1—C4	84.95 (10)	Cl2A—C57A—H57A	109.2
C2—Fe1—C1	40.14 (10)	Cl2A—C57A—H57B	109.2
C2—Fe1—C4	72.30 (11)	H57A—C57A—H57B	107.9
P2—C39—C40—C41	−176.5 (2)	P1—C11—C12—C13	−175.4 (2)
P2—C39—C44—C43	175.57 (19)	P1—C11—C16—C15	175.9 (2)
P2—C45—C46—C47	179.7 (2)	P1—C17—C18—C19	−175.46 (19)
P2—C45—C50—C49	178.8 (2)	P1—C17—C22—C21	176.0 (2)
P2—C51—C52—C53	176.9 (2)	P1—C23—C24—C25	171.4 (2)
P2—C51—C56—C55	−177.7 (2)	P1—C23—C28—C27	−170.3 (2)
Fe2—C29—C30—C31	51.8 (2)	O1—C5—C6—C7	−116.4 (3)
Fe2—C29—C35—P2	179.24 (13)	Fe1—C1—C2—C3	−52.1 (2)
Fe2—C29—C35—C34	−60.1 (3)	Fe1—C1—C7—P1	179.98 (13)
Fe2—C30—C31—C32	53.9 (2)	Fe1—C1—C7—C6	58.3 (3)
Fe2—C31—C32—C33	102.3 (3)	Fe1—C2—C3—C4	−53.9 (2)
Fe2—C32—C33—O5	−115.5 (2)	Fe1—C3—C4—C5	−100.3 (3)
Fe2—C32—C33—C34	69.6 (3)	Fe1—C4—C5—O1	109.3 (3)
O5—C33—C34—C35	121.2 (3)	Fe1—C4—C5—C6	−73.2 (3)
C29—C30—C31—Fe2	−52.0 (2)	C1—C2—C3—Fe1	52.8 (2)
C29—C30—C31—C32	1.9 (4)	C1—C2—C3—C4	−1.1 (4)
C30—C29—C35—P2	−96.3 (3)	C2—C1—C7—P1	96.1 (3)
C30—C29—C35—C34	24.3 (4)	C2—C1—C7—C6	−25.6 (4)
C30—C31—C32—Fe2	−53.0 (2)	C2—C3—C4—Fe1	53.0 (2)
C30—C31—C32—C33	49.3 (4)	C2—C3—C4—C5	−47.4 (4)
C31—C32—C33—O5	166.8 (3)	C3—C4—C5—O1	−173.5 (3)
C31—C32—C33—C34	−8.1 (4)	C3—C4—C5—C6	4.0 (4)
C32—C33—C34—C35	−63.8 (3)	C4—C5—C6—C7	66.0 (3)
C33—C34—C35—P2	173.40 (18)	C5—C6—C7—P1	−173.67 (18)
C33—C34—C35—C29	53.9 (3)	C5—C6—C7—C1	−53.5 (3)
C35—P2—C39—C40	85.3 (2)	C7—P1—C11—C12	89.3 (2)
C35—P2—C39—C44	−88.9 (2)	C7—P1—C11—C16	−85.0 (2)
C35—P2—C45—C46	−10.1 (3)	C7—P1—C17—C18	−167.5 (2)
C35—P2—C45—C50	171.1 (2)	C7—P1—C17—C22	17.9 (3)
C35—P2—C51—C52	33.2 (3)	C7—P1—C23—C24	149.2 (2)
C35—P2—C51—C56	−150.7 (2)	C7—P1—C23—C28	−40.5 (3)
C35—C29—C30—Fe2	−112.4 (2)	C7—C1—C2—Fe1	112.2 (2)
C35—C29—C30—C31	−60.7 (4)	C7—C1—C2—C3	60.1 (4)
C39—P2—C35—C29	57.4 (2)	C11—P1—C7—C1	−59.7 (2)
C39—P2—C35—C34	−66.1 (2)	C11—P1—C7—C6	64.9 (2)
C39—P2—C45—C46	−127.4 (2)	C11—P1—C17—C18	−49.5 (2)
C39—P2—C45—C50	53.8 (2)	C11—P1—C17—C22	135.9 (2)
C39—P2—C51—C52	151.9 (2)	C11—P1—C23—C24	28.4 (3)
C39—P2—C51—C56	−32.0 (3)	C11—P1—C23—C28	−161.3 (2)
C39—C40—C41—C42	1.0 (4)	C11—C12—C13—C14	−0.2 (4)
C40—C39—C44—C43	1.3 (4)	C12—C11—C16—C15	1.6 (4)
C40—C41—C42—C43	1.2 (4)	C12—C13—C14—C15	1.2 (4)
C41—C42—C43—C44	−2.1 (4)	C13—C14—C15—C16	−0.7 (4)
C42—C43—C44—C39	0.9 (4)	C14—C15—C16—C11	−0.7 (4)
C44—C39—C40—C41	−2.2 (4)	C16—C11—C12—C13	−1.2 (4)
C45—P2—C35—C29	−61.5 (2)	C17—P1—C7—C1	60.1 (2)
C45—P2—C35—C34	174.99 (17)	C17—P1—C7—C6	−175.37 (18)
C45—P2—C39—C40	−156.1 (2)	C17—P1—C11—C12	−29.1 (2)
C45—P2—C39—C44	29.7 (2)	C17—P1—C11—C16	156.6 (2)
C45—P2—C51—C52	−88.5 (2)	C17—P1—C23—C24	−91.3 (2)
C45—P2—C51—C56	87.5 (2)	C17—P1—C23—C28	79.0 (2)
C45—C46—C47—C48	2.3 (4)	C17—C18—C19—C20	−0.1 (4)
C46—C45—C50—C49	0.0 (4)	C18—C17—C22—C21	1.4 (4)
C46—C47—C48—C49	−1.5 (4)	C18—C19—C20—C21	0.4 (4)
C47—C48—C49—C50	−0.1 (4)	C19—C20—C21—C22	0.3 (4)
C48—C49—C50—C45	0.8 (4)	C20—C21—C22—C17	−1.2 (4)
C50—C45—C46—C47	−1.5 (4)	C22—C17—C18—C19	−0.8 (4)
C51—P2—C35—C29	176.90 (17)	C23—P1—C7—C1	178.39 (18)
C51—P2—C35—C34	53.4 (2)	C23—P1—C7—C6	−57.1 (2)
C51—P2—C39—C40	−37.1 (2)	C23—P1—C11—C12	−146.3 (2)
C51—P2—C39—C44	148.7 (2)	C23—P1—C11—C16	39.5 (2)
C51—P2—C45—C46	113.9 (2)	C23—P1—C17—C18	69.6 (2)
C51—P2—C45—C50	−64.9 (2)	C23—P1—C17—C22	−105.0 (2)
C51—C52—C53—C54	0.1 (4)	C23—C24—C25—C26	−1.3 (5)
C52—C51—C56—C55	−1.6 (4)	C24—C23—C28—C27	0.0 (4)
C52—C53—C54—C55	−0.5 (4)	C24—C25—C26—C27	0.1 (5)
C53—C54—C55—C56	−0.1 (5)	C25—C26—C27—C28	1.1 (4)
C54—C55—C56—C51	1.2 (5)	C26—C27—C28—C23	−1.1 (4)
C56—C51—C52—C53	1.0 (4)	C28—C23—C24—C25	1.2 (4)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C32—H32···F5	1.00	2.37	3.198 (3)	140
C43—H43···F6^i	0.95	2.33	3.240 (3)	160
C44—H44···O8^ii	0.95	2.56	3.467 (3)	159
C46—H46···F7^iii	0.95	2.40	3.151 (3)	136
C49—H49···O7^iv	0.95	2.60	3.339 (3)	135
C50—H50···F6^iv	0.95	2.53	3.471 (3)	169
C52—H52···O1	0.95	2.37	3.286 (3)	161
C53—H53···F4^iii	0.95	2.66	3.500 (3)	148
C56—H56···F6^iv	0.95	2.48	3.362 (3)	155
C2—H2···F3^v	1.00	2.50	3.493 (3)	170
C4—H4···F4^iii	1.00	2.42	3.393 (3)	165
C7—H7···O5	1.00	2.34	3.192 (3)	143
C13—H13···F1^v	0.95	2.41	3.232 (3)	144
C19—H19···O2^vi	0.95	2.51	3.393 (3)	154
C28—H28···O5	0.95	2.41	3.319 (4)	161
C57A—H57A···F4	0.99	2.47	3.276 (4)	139

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