Crystal and electronic structure of a hexa­carbonyl­diiron cluster tethered to naphthalene-2-thiol­ate ligands

The structure of the previously reported complex bis­(μ-naphthalene-2-thiol­ato-κ²S:S)bis­(tri­carbonyl­iron)(Fe—Fe), [Fe₂(C₁₀H₇S)₂(CO)₆], has been characterized by X-ray diffraction. In the solid state, the dinuclear complex adopts a butterfly-like shape, with an equatorial–axial spatial orientation of the naphthalene groups covalently coupled to the [S₂Fe₂(CO)₆] unit. The asym­metric unit contains three independent [(μ-naphthalene-2-thiol­ato)₂Fe₂(CO)₆] mol­ecules. These mol­ecules show inter­molecular π–π stacking inter­actions between the naphthalene rings, which was confirmed by Hirshfield surface analysis. The electronic spectrum of the complex recorded in aceto­nitrile shows a band centered at 350 nm ([epsilon] = 4.6 × 10³ M⁻¹ cm⁻¹) and tailing into the visible region. This absorption can be attributed to a π→π* electronic transition within the naphthalene moiety and a metal-based d→d transition.

Computing details

Data collection: APEX3 (Bruker, 2017); cell refinement: SAINT (Bruker, 2017); data reduction: SAINT (Bruker, 2017); program(s) used to solve structure: SHELXTL (Bruker, 2017); program(s) used to refine structure: SHELXTL (Bruker, 2017); molecular graphics: SHELXTL (Bruker, 2017); software used to prepare material for publication: SHELXTL (Bruker, 2017).

Bis(µ-naphthalene-2-thiolato-κ²S:S)bis(tricarbonyliron)(Fe—Fe)

Crystal data

[Fe2(C10H7S)2(CO)6]	Z = 6
Mr = 598.19	F(000) = 1812
Triclinic, P1	Dx = 1.592 Mg m^−3
a = 10.1425 (5) Å	Mo Kα radiation, λ = 0.71073 Å
b = 16.1771 (7) Å	Cell parameters from 186 reflections
c = 24.5865 (11) Å	θ = 2.2–54.2°
α = 106.980 (1)°	µ = 1.37 mm^−1
β = 99.453 (1)°	T = 100 K
γ = 96.998 (1)°	Block, orange-red
V = 3743.7 (3) Å^3	0.28 × 0.21 × 0.21 mm

Data collection

Bruker APEXII CCD area detector diffractometer	18799 independent reflections
Radiation source: fine-focus sealed tube	14329 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.029
4 ω scans = full sphere	θmax = 28.5°, θmin = 0.9°
Absorption correction: numerical Blessing (1995) and SADABS (Sheldrick, 1999)]	h = −13→13
Tmin = 0.657, Tmax = 0.750	k = −21→21
50690 measured reflections	l = −32→32

Refinement

Refinement on F^2	10 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.043	H-atom parameters constrained
wR(F^2) = 0.114	w = 1/[σ^2(Fo^2) + (0.0574P)^2 + 1.6114P] where P = (Fo^2 + 2Fc^2)/3
S = 1.07	(Δ/σ)max = 0.001
18799 reflections	Δρmax = 1.15 e Å^−3
1056 parameters	Δρmin = −0.73 e Å^−3

Special details

Experimental. Fairly large clear crystal block of the complex was selected for studies in thick paraton oil. The crystal was mounted on the MiTeGen plastic loop and placed on the copper pin of the goniometer head. Intensity data were colelcted at 100 K.

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.

Refinement. A clear light orange-redblock-likespecimen of (1) (C₂₆H₁₄Fe₂O₆S₂), approximate dimensions 0.207 x 0.208 x 0.281 mm, was used for the X-ray crystallographic analysis. Crystal of the compound was mounted on a thin plastic MiTeGen holder attached to the copper pin positioned on the goniometer head of the Bruker APEXII diffractometer, equipped with a SMART CCD area detector. The X-ray intensity data were measured at 100 K. The intensity data were collected in ω scan mode using the Mo tube (Kα radiation λ = 0.71073 Å) with a highly oriented graphite monochromator. The intensities were integrated from 4 series of 364 exposures (1446 total), each covering 0.5° in ω at 20 seconds of exposure time, with the total data set being a sphere (APEX2; Bruker, 2009). The space-group determination was done with the aid of XPREP software (APEX2; Bruker, 2009). The absorption correction was performed using face-indexing and numerical values obtained from the set of images recorded with the video-microscope (S1) followed by the SADABS program that was included in the Bruker AXS software package (Blessing, 1995; Sheldrick, 1999). The integration of the data using a triclinic unit cell yielded a total of 50690 reflections to a maximum θ angle of 28.48° (0.75Å resolution), of which 18799 were independent (average redundancy 2.696, completeness = 99.2%, R_int = 2.88%, R_sig = 3.73%) and 14329 (76.22%) were greater than 2σ(F²). The final cell constants of a = 10.1425 (5) Å, b = 16.1771 (7) Å, c = 24.5865 (11)Å, α = 106.9800 (10)°, β = 99.4530 (10)°, γ = 96.9980 (10)°, volume = 3743.7 (3) ų, are based upon the refinement of the XYZ-centroids of reflections above 20 σ(I). The final anisotropic full-matrix least-squares refinement on F² with 1056 variables converged at R1 = 4.29% for the observed data, and wR2 = 11.40% for all data. The goodness-of-fit was 1.072.

Crystal structure of this compound contains 3 independent molecules in the ASU. THis is interesting and new finding for such type of Fe(III) thiolates. There are two disordered fragments in the structure: 1) one naphtyl group and 2) one carbonyl group. Both were possible to model using two-positional disorder model.The refinement converged nicely.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
C100	0.8164 (3)	0.5540 (2)	0.45477 (11)	0.0205 (13)	0.517 (4)
C101	0.9071 (4)	0.6334 (2)	0.47434 (13)	0.0240 (11)	0.517 (4)
H101	0.9175	0.6670	0.4489	0.029*	0.517 (4)
C102	0.9826 (3)	0.66365 (18)	0.53110 (14)	0.0252 (11)	0.517 (4)
H102	1.0446	0.7179	0.5445	0.030*	0.517 (4)
C103	0.9675 (4)	0.6145 (2)	0.56828 (11)	0.0240 (12)	0.517 (4)
C104	0.8769 (4)	0.5351 (2)	0.54871 (13)	0.0231 (14)	0.517 (4)
C105	0.8013 (3)	0.50490 (18)	0.49195 (14)	0.0214 (11)	0.517 (4)
H105	0.7393	0.4506	0.4786	0.026*	0.517 (4)
S2C	0.7208 (6)	0.5124 (4)	0.3819 (3)	0.0179 (7)	0.517 (4)
C106	1.0415 (6)	0.6464 (4)	0.62763 (16)	0.0277 (13)	0.517 (4)
H106	1.1002	0.7020	0.6420	0.033*	0.517 (4)
C107	1.0276 (10)	0.5971 (5)	0.6632 (3)	0.0312 (17)	0.517 (4)
H107	1.0759	0.6189	0.7026	0.037*	0.517 (4)
C108	0.9426 (5)	0.5141 (3)	0.64269 (18)	0.0273 (12)	0.517 (4)
H108	0.9352	0.4794	0.6676	0.033*	0.517 (4)
C109	0.8704 (4)	0.4840 (3)	0.58618 (15)	0.0231 (11)	0.517 (4)
H109	0.8148	0.4273	0.5720	0.028*	0.517 (4)
C200	0.7753 (4)	0.5190 (3)	0.45040 (13)	0.0285 (17)	0.483 (4)
C201	0.8749 (4)	0.5922 (2)	0.48155 (18)	0.0310 (14)	0.483 (4)
H201	0.9000	0.6352	0.4640	0.037*	0.483 (4)
C202	0.9376 (4)	0.6026 (3)	0.53841 (17)	0.0364 (17)	0.483 (4)
C203	0.9008 (4)	0.5397 (3)	0.56411 (13)	0.036 (2)	0.483 (4)
C204	0.8012 (4)	0.4666 (3)	0.53296 (16)	0.0380 (16)	0.483 (4)
H204	0.7761	0.4236	0.5505	0.046*	0.483 (4)
C205	0.7385 (4)	0.4562 (2)	0.47610 (15)	0.0296 (13)	0.483 (4)
H205	0.6705	0.4062	0.4548	0.036*	0.483 (4)
S2CC	0.6957 (7)	0.4951 (4)	0.3759 (3)	0.0198 (8)	0.483 (4)
C206	1.0390 (6)	0.6758 (3)	0.5711 (3)	0.059 (2)	0.483 (4)
H206	1.0667	0.7182	0.5535	0.071*	0.483 (4)
C207	1.0989 (10)	0.6873 (6)	0.6277 (3)	0.068 (3)	0.483 (4)
H207	1.1684	0.7367	0.6487	0.081*	0.483 (4)
C208	1.0569 (10)	0.6260 (6)	0.6545 (4)	0.060 (3)	0.483 (4)
H208	1.0961	0.6348	0.6940	0.072*	0.483 (4)
C209	0.9603 (6)	0.5542 (6)	0.62402 (17)	0.051 (2)	0.483 (4)
H209	0.9320	0.5131	0.6425	0.061*	0.483 (4)
C1A	0.2531 (3)	0.05450 (17)	0.22046 (11)	0.0263 (5)
C2A	0.3429 (3)	0.03714 (19)	0.18174 (12)	0.0319 (6)
H2A	0.3773	−0.0162	0.1742	0.038*
C3A	0.3804 (3)	0.0971 (2)	0.15513 (12)	0.0339 (6)
H3A	0.4421	0.0853	0.1298	0.041*
C4A	0.3289 (3)	0.17583 (18)	0.16470 (12)	0.0321 (6)
C5A	0.3615 (3)	0.2384 (2)	0.13652 (14)	0.0403 (7)
H5A	0.4222	0.2281	0.1107	0.048*
C6A	0.3074 (3)	0.3123 (2)	0.14594 (15)	0.0453 (8)
H6A	0.3293	0.3528	0.1261	0.054*
C7A	0.2191 (4)	0.33040 (19)	0.18474 (15)	0.0483 (9)
H7A	0.1825	0.3830	0.1912	0.058*
C8A	0.1857 (3)	0.27204 (19)	0.21319 (13)	0.0393 (7)
H8A	0.1267	0.2848	0.2396	0.047*
C9A	0.2379 (3)	0.19332 (17)	0.20376 (12)	0.0307 (6)
C10A	0.2017 (3)	0.13049 (17)	0.23115 (11)	0.0288 (6)
H10A	0.1414	0.1414	0.2571	0.035*
C11A	0.5461 (3)	0.11115 (18)	0.40641 (12)	0.0336 (6)
C12A	0.5206 (3)	0.17533 (19)	0.45576 (13)	0.0373 (7)
H12A	0.4367	0.1959	0.4537	0.045*
C13A	0.6186 (3)	0.20681 (19)	0.50593 (13)	0.0398 (7)
H13A	0.6024	0.2491	0.5390	0.048*
C14A	0.7422 (3)	0.17693 (18)	0.50866 (13)	0.0324 (6)
C15A	0.8471 (3)	0.2082 (2)	0.56246 (15)	0.0448 (8)
H15A	0.8307	0.2492	0.5961	0.054*
C16A	0.9661 (3)	0.1793 (2)	0.56468 (15)	0.0441 (8)
H16A	1.0334	0.1998	0.5997	0.053*
C17A	0.9904 (3)	0.1184 (2)	0.51466 (15)	0.0467 (8)
H17A	1.0750	0.0986	0.5164	0.056*
C18A	0.8943 (3)	0.0870 (2)	0.46359 (15)	0.0448 (8)
H18A	0.9119	0.0455	0.4305	0.054*
C19A	0.7723 (3)	0.11625 (18)	0.46074 (13)	0.0362 (7)
C20A	0.6653 (3)	0.08384 (18)	0.40794 (12)	0.0355 (6)
H20A	0.6808	0.0427	0.3742	0.043*
C1AA	0.2614 (3)	−0.18001 (18)	0.27694 (12)	0.0324 (6)
C2AA	0.4926 (3)	−0.09577 (17)	0.25554 (11)	0.0292 (6)
C3AA	0.4558 (3)	−0.09622 (17)	0.36195 (12)	0.0299 (6)
C4AA	0.0571 (3)	−0.0555 (3)	0.33447 (14)	0.0459 (8)
C5AA	0.2637 (3)	0.01955 (19)	0.41994 (13)	0.0369 (7)
C1B	0.2619 (3)	0.42083 (15)	1.00599 (11)	0.0262 (5)
C2B	0.1303 (3)	0.41799 (16)	1.01238 (12)	0.0280 (5)
H2B	0.0585	0.3867	0.9801	0.034*
C3B	0.0999 (3)	0.46126 (16)	1.06678 (12)	0.0301 (6)
C4B	−0.0356 (3)	0.45973 (18)	1.07458 (14)	0.0381 (7)
H4B	−0.1092	0.4290	1.0429	0.046*
C5B	−0.0605 (4)	0.50302 (19)	1.12824 (15)	0.0440 (8)
H5B	−0.1515	0.5019	1.1333	0.053*
C6B	0.0469 (4)	0.5484 (2)	1.17514 (15)	0.0467 (9)
H6B	0.0282	0.5782	1.2117	0.056*
C7B	0.1780 (4)	0.55041 (19)	1.16894 (14)	0.0419 (7)
H7B	0.2498	0.5811	1.2014	0.050*
C8B	0.2091 (3)	0.50738 (17)	1.11469 (12)	0.0343 (6)
C9B	0.3441 (3)	0.50917 (17)	1.10660 (13)	0.0343 (6)
H9B	0.4175	0.5397	1.1384	0.041*
C10B	0.3704 (3)	0.46742 (16)	1.05351 (12)	0.0305 (6)
H10B	0.4615	0.4697	1.0485	0.037*
C11B	0.1615 (3)	0.10141 (16)	0.95257 (11)	0.0255 (5)
C12B	0.0303 (3)	0.05736 (16)	0.91998 (11)	0.0250 (5)
H12B	−0.0258	0.0867	0.9000	0.030*
C13B	−0.0159 (3)	−0.02689 (17)	0.91715 (11)	0.0263 (5)
H13B	−0.1041	−0.0557	0.8951	0.032*
C14B	0.0662 (3)	−0.07187 (17)	0.94667 (11)	0.0269 (5)
C15B	0.0192 (3)	−0.15947 (17)	0.94563 (11)	0.0266 (5)
H15B	−0.0686	−0.1898	0.9241	0.032*
C16B	0.1014 (3)	−0.19924 (17)	0.97585 (12)	0.0306 (6)
H16B	0.0707	−0.2576	0.9749	0.037*
C17B	0.2302 (3)	−0.15488 (19)	1.00819 (13)	0.0364 (6)
H17B	0.2847	−0.1833	1.0296	0.044*
C18B	0.2795 (3)	−0.07200 (19)	1.00979 (13)	0.0338 (6)
H18B	0.3681	−0.0437	1.0316	0.041*
C19B	0.1993 (3)	−0.02810 (17)	0.97914 (11)	0.0264 (5)
C20B	0.2435 (3)	0.05997 (17)	0.98152 (11)	0.0259 (5)
H20B	0.3310	0.0904	1.0035	0.031*
C1BB	−0.0081 (3)	0.25803 (18)	0.87534 (12)	0.0304 (6)
C2BB	0.1503 (2)	0.13640 (18)	0.83303 (11)	0.0252 (5)
C3BB	0.1985 (3)	0.2857 (2)	0.81968 (13)	0.0377 (7)
C4BB	0.4267 (3)	0.14321 (18)	0.90957 (11)	0.0266 (5)
C5BB	0.5282 (3)	0.2964 (2)	1.00235 (13)	0.0384 (7)
C6BB	0.5034 (3)	0.27980 (17)	0.88585 (13)	0.0338 (6)
C1C	0.6086 (3)	0.40629 (16)	0.24883 (10)	0.0245 (5)
C2C	0.5961 (3)	0.33215 (17)	0.26491 (11)	0.0275 (5)
H2C	0.5430	0.3277	0.2927	0.033*
C3C	0.6618 (3)	0.26161 (16)	0.24041 (11)	0.0258 (5)
C4C	0.6543 (3)	0.18533 (18)	0.25756 (13)	0.0367 (7)
H4C	0.6032	0.1799	0.2858	0.044*
C5C	0.7206 (3)	0.11908 (19)	0.23363 (14)	0.0391 (7)
H5C	0.7160	0.0685	0.2459	0.047*
C6C	0.7951 (3)	0.12525 (19)	0.19129 (13)	0.0377 (7)
H6C	0.8396	0.0786	0.1747	0.045*
C7C	0.8039 (3)	0.19805 (18)	0.17376 (12)	0.0337 (6)
H7C	0.8547	0.2018	0.1451	0.040*
C8C	0.7380 (3)	0.26807 (16)	0.19797 (11)	0.0257 (5)
C9C	0.7486 (3)	0.34565 (18)	0.18218 (11)	0.0302 (6)
H9C	0.7996	0.3508	0.1538	0.036*
C10C	0.6868 (3)	0.41301 (17)	0.20696 (11)	0.0278 (5)
H10C	0.6960	0.4648	0.1961	0.033*
C1CC	0.8288 (3)	0.62628 (18)	0.32046 (12)	0.0318 (6)
C2CC	0.5847 (3)	0.67959 (18)	0.30599 (12)	0.0329 (6)
C3CC	0.6936 (3)	0.69925 (19)	0.40997 (12)	0.0309 (6)
C4CC	0.3535 (3)	0.5726 (2)	0.34629 (13)	0.0388 (7)
C5CC	0.5038 (3)	0.5696 (2)	0.44228 (14)	0.0364 (7)
C6CC	0.3935 (3)	0.4121 (2)	0.36289 (15)	0.0440 (8)
Fe1A	0.36716 (4)	−0.07322 (2)	0.29994 (2)	0.02287 (8)
Fe2A	0.21160 (4)	0.02021 (3)	0.34675 (2)	0.03094 (10)
Fe1B	0.16924 (4)	0.24778 (2)	0.87881 (2)	0.02202 (8)
Fe2B	0.40267 (4)	0.25483 (2)	0.93459 (2)	0.02375 (8)
Fe1C	0.66699 (4)	0.61291 (2)	0.34206 (2)	0.02247 (8)
Fe2C	0.48744 (4)	0.51739 (2)	0.36576 (2)	0.02653 (9)
O1AA	0.1923 (2)	−0.24648 (14)	0.26385 (10)	0.0479 (6)
O2AA	0.5740 (2)	−0.10929 (14)	0.22936 (9)	0.0397 (5)
O3AA	0.5091 (2)	−0.11365 (14)	0.40032 (9)	0.0433 (5)
O4AA	−0.0418 (3)	−0.1038 (2)	0.32503 (12)	0.0710 (9)
O5AA	0.2968 (3)	0.01846 (14)	0.46633 (9)	0.0474 (6)
O1BB	−0.1202 (2)	0.26121 (15)	0.87380 (10)	0.0432 (5)
O2BB	0.14409 (19)	0.06717 (13)	0.80239 (8)	0.0321 (4)
O3BB	0.2219 (3)	0.31124 (19)	0.78316 (11)	0.0644 (7)
O4BB	0.44192 (19)	0.07232 (12)	0.89199 (8)	0.0314 (4)
O5BB	0.6075 (2)	0.32525 (17)	1.04449 (11)	0.0612 (7)
O6BB	0.5670 (2)	0.29120 (13)	0.85373 (10)	0.0470 (6)
O1CC	0.9324 (2)	0.63378 (16)	0.30906 (10)	0.0474 (6)
O2CC	0.5294 (3)	0.72121 (15)	0.28223 (10)	0.0519 (6)
O3CC	0.7028 (2)	0.75535 (14)	0.45218 (9)	0.0441 (5)
O4CC	0.2750 (3)	0.61248 (19)	0.33417 (11)	0.0610 (7)
O5CC	0.5186 (3)	0.60385 (16)	0.49096 (10)	0.0527 (6)
O6CC	0.3346 (3)	0.34755 (15)	0.36192 (13)	0.0659 (8)
S1A	0.19594 (7)	−0.03012 (4)	0.24910 (3)	0.02620 (13)
S2A	0.42270 (7)	0.07466 (4)	0.33990 (3)	0.02801 (14)
S1B	0.30524 (7)	0.37499 (4)	0.93697 (3)	0.02597 (13)
S2B	0.20952 (6)	0.21648 (4)	0.96309 (3)	0.02217 (12)
S1C	0.52290 (6)	0.49510 (4)	0.27431 (3)	0.02480 (13)
C06A	0.172 (3)	0.125 (2)	0.3700 (13)	0.049 (3)	0.321 (18)
O06A	0.146 (2)	0.1932 (14)	0.3863 (9)	0.086 (3)	0.321 (18)
O6AA	0.0809 (14)	0.1788 (6)	0.3673 (4)	0.086 (3)	0.679 (18)
C6AA	0.1274 (12)	0.1173 (10)	0.3585 (6)	0.049 (3)	0.679 (18)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C100	0.023 (3)	0.023 (3)	0.013 (3)	0.010 (3)	0.004 (2)	0.000 (2)
C101	0.026 (3)	0.022 (3)	0.026 (3)	0.009 (2)	0.003 (2)	0.012 (2)
C102	0.025 (3)	0.021 (3)	0.028 (3)	0.006 (2)	0.005 (2)	0.005 (2)
C103	0.021 (3)	0.022 (3)	0.029 (3)	0.010 (2)	0.003 (2)	0.007 (2)
C104	0.014 (3)	0.030 (3)	0.029 (3)	0.010 (2)	0.006 (2)	0.012 (2)
C105	0.020 (2)	0.023 (2)	0.022 (3)	0.0064 (19)	0.0051 (19)	0.007 (2)
S2C	0.018 (2)	0.0181 (19)	0.0164 (16)	0.0040 (12)	0.0037 (14)	0.0032 (14)
C106	0.025 (3)	0.029 (3)	0.027 (3)	0.007 (2)	0.001 (3)	0.006 (3)
C107	0.029 (4)	0.043 (4)	0.024 (3)	0.017 (3)	0.006 (3)	0.011 (3)
C108	0.021 (2)	0.045 (3)	0.018 (3)	0.015 (2)	0.004 (2)	0.010 (2)
C109	0.018 (2)	0.030 (3)	0.024 (2)	0.0113 (19)	0.0086 (19)	0.009 (2)
C200	0.016 (3)	0.039 (4)	0.025 (3)	0.008 (3)	0.007 (2)	−0.002 (3)
C201	0.035 (4)	0.024 (3)	0.029 (3)	0.013 (3)	0.001 (3)	0.002 (3)
C202	0.029 (3)	0.041 (4)	0.031 (4)	0.018 (3)	−0.001 (3)	−0.001 (3)
C203	0.019 (3)	0.063 (6)	0.027 (3)	0.025 (4)	0.001 (3)	0.009 (3)
C204	0.022 (3)	0.067 (5)	0.029 (3)	0.008 (3)	0.008 (2)	0.021 (3)
C205	0.021 (3)	0.045 (4)	0.020 (3)	0.002 (2)	0.006 (2)	0.007 (2)
S2CC	0.017 (2)	0.024 (2)	0.0140 (14)	0.0015 (13)	0.0015 (13)	0.0011 (15)
C206	0.053 (5)	0.047 (4)	0.047 (4)	0.025 (4)	−0.025 (4)	−0.017 (3)
C207	0.057 (6)	0.056 (6)	0.053 (5)	0.030 (5)	−0.035 (4)	−0.021 (4)
C208	0.040 (7)	0.094 (10)	0.027 (5)	0.037 (6)	−0.009 (5)	−0.010 (5)
C209	0.027 (3)	0.100 (7)	0.022 (3)	0.032 (4)	0.001 (3)	0.009 (4)
C1A	0.0276 (13)	0.0259 (13)	0.0260 (13)	0.0048 (10)	0.0037 (10)	0.0105 (10)
C2A	0.0341 (15)	0.0340 (15)	0.0314 (14)	0.0115 (12)	0.0096 (12)	0.0127 (12)
C3A	0.0320 (15)	0.0423 (16)	0.0329 (15)	0.0088 (12)	0.0091 (12)	0.0183 (13)
C4A	0.0300 (14)	0.0321 (14)	0.0295 (14)	−0.0033 (11)	−0.0039 (11)	0.0119 (12)
C5A	0.0406 (17)	0.0386 (16)	0.0385 (16)	−0.0037 (13)	−0.0032 (13)	0.0182 (13)
C6A	0.053 (2)	0.0312 (16)	0.0458 (18)	−0.0093 (14)	−0.0075 (15)	0.0193 (14)
C7A	0.063 (2)	0.0220 (14)	0.050 (2)	0.0052 (14)	−0.0137 (17)	0.0114 (13)
C8A	0.0510 (18)	0.0278 (14)	0.0349 (16)	0.0098 (13)	0.0015 (14)	0.0068 (12)
C9A	0.0353 (15)	0.0218 (13)	0.0284 (14)	0.0028 (11)	−0.0053 (11)	0.0055 (10)
C10A	0.0333 (14)	0.0279 (13)	0.0225 (13)	0.0064 (11)	0.0030 (10)	0.0053 (10)
C11A	0.0429 (16)	0.0286 (14)	0.0277 (14)	−0.0014 (12)	0.0087 (12)	0.0090 (11)
C12A	0.0466 (17)	0.0313 (15)	0.0314 (15)	0.0067 (13)	0.0116 (13)	0.0045 (12)
C13A	0.0530 (19)	0.0287 (15)	0.0336 (15)	0.0056 (13)	0.0129 (14)	0.0026 (12)
C14A	0.0374 (15)	0.0254 (13)	0.0395 (16)	0.0047 (11)	0.0149 (13)	0.0150 (12)
C15A	0.051 (2)	0.0339 (16)	0.0426 (18)	−0.0045 (14)	0.0075 (15)	0.0087 (14)
C16A	0.0342 (16)	0.0394 (17)	0.053 (2)	−0.0037 (13)	0.0016 (14)	0.0141 (15)
C17A	0.0391 (17)	0.0428 (18)	0.0493 (19)	−0.0063 (14)	0.0017 (15)	0.0111 (15)
C18A	0.0474 (19)	0.0398 (17)	0.0445 (18)	0.0010 (14)	0.0173 (15)	0.0081 (14)
C19A	0.0469 (17)	0.0261 (14)	0.0366 (16)	0.0014 (12)	0.0204 (13)	0.0074 (12)
C20A	0.0503 (18)	0.0250 (13)	0.0303 (14)	0.0020 (12)	0.0144 (13)	0.0061 (11)
C1AA	0.0402 (16)	0.0282 (14)	0.0294 (14)	0.0073 (12)	0.0049 (12)	0.0110 (11)
C2AA	0.0377 (15)	0.0266 (13)	0.0249 (13)	0.0083 (11)	0.0078 (11)	0.0091 (11)
C3AA	0.0351 (15)	0.0252 (13)	0.0293 (14)	0.0056 (11)	0.0088 (11)	0.0075 (11)
C4AA	0.0429 (18)	0.069 (2)	0.0402 (18)	0.0155 (17)	0.0168 (15)	0.0328 (17)
C5AA	0.0493 (18)	0.0278 (14)	0.0350 (16)	0.0045 (13)	0.0209 (14)	0.0065 (12)
C1B	0.0359 (14)	0.0147 (11)	0.0308 (13)	0.0063 (10)	0.0142 (11)	0.0070 (10)
C2B	0.0317 (14)	0.0187 (12)	0.0362 (14)	0.0056 (10)	0.0143 (11)	0.0083 (11)
C3B	0.0425 (16)	0.0174 (12)	0.0396 (15)	0.0101 (11)	0.0223 (13)	0.0134 (11)
C4B	0.0518 (18)	0.0236 (13)	0.0517 (18)	0.0163 (13)	0.0307 (15)	0.0166 (13)
C5B	0.065 (2)	0.0265 (14)	0.061 (2)	0.0208 (14)	0.0449 (19)	0.0225 (15)
C6B	0.084 (3)	0.0281 (15)	0.0450 (18)	0.0264 (16)	0.0388 (19)	0.0163 (14)
C7B	0.068 (2)	0.0261 (14)	0.0392 (17)	0.0189 (14)	0.0254 (16)	0.0108 (13)
C8B	0.0558 (18)	0.0182 (12)	0.0352 (15)	0.0112 (12)	0.0200 (14)	0.0104 (11)
C9B	0.0471 (17)	0.0198 (13)	0.0340 (15)	0.0057 (12)	0.0092 (13)	0.0052 (11)
C10B	0.0342 (14)	0.0186 (12)	0.0386 (15)	0.0030 (10)	0.0121 (12)	0.0073 (11)
C11B	0.0329 (14)	0.0238 (12)	0.0218 (12)	0.0081 (10)	0.0113 (10)	0.0061 (10)
C12B	0.0272 (13)	0.0260 (13)	0.0233 (12)	0.0089 (10)	0.0065 (10)	0.0078 (10)
C13B	0.0257 (13)	0.0281 (13)	0.0220 (12)	0.0038 (10)	0.0041 (10)	0.0046 (10)
C14B	0.0366 (14)	0.0294 (13)	0.0203 (12)	0.0151 (11)	0.0149 (11)	0.0077 (10)
C15B	0.0322 (14)	0.0238 (12)	0.0245 (12)	0.0051 (10)	0.0132 (11)	0.0046 (10)
C16B	0.0410 (16)	0.0192 (12)	0.0351 (15)	0.0083 (11)	0.0165 (12)	0.0083 (11)
C17B	0.0389 (16)	0.0323 (15)	0.0441 (17)	0.0173 (13)	0.0127 (13)	0.0148 (13)
C18B	0.0333 (15)	0.0333 (15)	0.0386 (16)	0.0116 (12)	0.0102 (12)	0.0135 (12)
C19B	0.0319 (14)	0.0243 (12)	0.0236 (12)	0.0045 (10)	0.0133 (11)	0.0047 (10)
C20B	0.0237 (12)	0.0290 (13)	0.0234 (12)	0.0051 (10)	0.0049 (10)	0.0060 (10)
C1BB	0.0328 (15)	0.0322 (14)	0.0283 (14)	0.0111 (11)	0.0076 (11)	0.0102 (11)
C2BB	0.0220 (12)	0.0345 (14)	0.0222 (12)	0.0086 (10)	0.0062 (10)	0.0118 (11)
C3BB	0.0407 (17)	0.0448 (17)	0.0339 (15)	0.0153 (14)	0.0119 (13)	0.0165 (13)
C4BB	0.0222 (12)	0.0345 (14)	0.0237 (12)	0.0096 (11)	0.0050 (10)	0.0084 (11)
C5BB	0.0318 (15)	0.0379 (16)	0.0383 (16)	0.0124 (13)	0.0038 (13)	0.0007 (13)
C6BB	0.0314 (14)	0.0210 (13)	0.0454 (17)	0.0045 (11)	0.0136 (13)	0.0024 (12)
C1C	0.0264 (13)	0.0237 (12)	0.0204 (12)	0.0061 (10)	0.0061 (10)	0.0015 (10)
C2C	0.0281 (13)	0.0257 (13)	0.0278 (13)	0.0041 (10)	0.0118 (11)	0.0042 (10)
C3C	0.0274 (13)	0.0236 (12)	0.0251 (13)	0.0044 (10)	0.0095 (10)	0.0038 (10)
C4C	0.0470 (17)	0.0289 (14)	0.0425 (17)	0.0109 (13)	0.0260 (14)	0.0136 (13)
C5C	0.0481 (18)	0.0269 (14)	0.0496 (18)	0.0110 (13)	0.0218 (15)	0.0153 (13)
C6C	0.0450 (17)	0.0279 (14)	0.0410 (17)	0.0143 (13)	0.0183 (14)	0.0041 (12)
C7C	0.0398 (16)	0.0312 (14)	0.0331 (15)	0.0114 (12)	0.0190 (12)	0.0064 (12)
C8C	0.0294 (13)	0.0227 (12)	0.0225 (12)	0.0048 (10)	0.0081 (10)	0.0022 (10)
C9C	0.0382 (15)	0.0307 (14)	0.0246 (13)	0.0089 (12)	0.0148 (11)	0.0077 (11)
C10C	0.0363 (15)	0.0254 (13)	0.0240 (13)	0.0092 (11)	0.0101 (11)	0.0077 (10)
C1CC	0.0350 (15)	0.0341 (15)	0.0248 (13)	0.0058 (12)	0.0106 (11)	0.0049 (11)
C2CC	0.0421 (16)	0.0266 (14)	0.0327 (15)	0.0099 (12)	0.0159 (12)	0.0074 (11)
C3CC	0.0215 (13)	0.0356 (15)	0.0325 (14)	0.0036 (11)	0.0101 (11)	0.0045 (12)
C4CC	0.0334 (15)	0.0463 (18)	0.0352 (16)	0.0150 (13)	0.0140 (12)	0.0038 (13)
C5CC	0.0433 (17)	0.0363 (15)	0.0441 (18)	0.0210 (13)	0.0266 (14)	0.0199 (13)
C6CC	0.0498 (19)	0.0351 (16)	0.054 (2)	0.0116 (14)	0.0354 (16)	0.0094 (14)
Fe1A	0.02840 (19)	0.02028 (17)	0.02077 (17)	0.00595 (14)	0.00628 (14)	0.00657 (14)
Fe2A	0.0415 (2)	0.0290 (2)	0.0308 (2)	0.01326 (17)	0.01937 (18)	0.01311 (16)
Fe1B	0.02326 (18)	0.02406 (18)	0.02173 (18)	0.00807 (14)	0.00757 (14)	0.00873 (14)
Fe2B	0.02157 (18)	0.02330 (18)	0.02505 (19)	0.00648 (14)	0.00632 (14)	0.00398 (14)
Fe1C	0.02407 (18)	0.02337 (18)	0.01959 (17)	0.00588 (14)	0.00786 (14)	0.00386 (14)
Fe2C	0.0282 (2)	0.02582 (19)	0.0304 (2)	0.00982 (15)	0.01553 (16)	0.00919 (15)
O1AA	0.0589 (14)	0.0275 (11)	0.0512 (14)	−0.0046 (10)	0.0017 (11)	0.0138 (10)
O2AA	0.0474 (12)	0.0414 (12)	0.0392 (12)	0.0175 (10)	0.0218 (10)	0.0156 (10)
O3AA	0.0566 (14)	0.0439 (12)	0.0315 (11)	0.0107 (10)	0.0012 (10)	0.0191 (10)
O4AA	0.0371 (14)	0.117 (3)	0.0707 (18)	−0.0076 (15)	0.0111 (13)	0.0569 (18)
O5AA	0.0712 (16)	0.0402 (12)	0.0295 (11)	−0.0034 (11)	0.0178 (11)	0.0107 (9)
O1BB	0.0290 (11)	0.0546 (14)	0.0479 (13)	0.0164 (10)	0.0077 (9)	0.0157 (11)
O2BB	0.0315 (10)	0.0336 (11)	0.0275 (10)	0.0088 (8)	0.0062 (8)	0.0028 (8)
O3BB	0.087 (2)	0.0821 (19)	0.0494 (15)	0.0294 (16)	0.0330 (14)	0.0439 (14)
O4BB	0.0337 (10)	0.0291 (10)	0.0319 (10)	0.0145 (8)	0.0076 (8)	0.0063 (8)
O5BB	0.0499 (14)	0.0610 (16)	0.0465 (14)	0.0207 (12)	−0.0164 (12)	−0.0119 (12)
O6BB	0.0511 (13)	0.0307 (11)	0.0638 (15)	0.0024 (10)	0.0386 (12)	0.0097 (10)
O1CC	0.0351 (12)	0.0636 (15)	0.0419 (12)	0.0053 (11)	0.0203 (10)	0.0091 (11)
O2CC	0.0776 (17)	0.0440 (13)	0.0517 (14)	0.0355 (13)	0.0252 (13)	0.0257 (11)
O3CC	0.0377 (12)	0.0446 (12)	0.0367 (12)	0.0036 (10)	0.0126 (9)	−0.0084 (10)
O4CC	0.0494 (14)	0.0830 (19)	0.0551 (15)	0.0415 (14)	0.0127 (12)	0.0161 (14)
O5CC	0.0820 (18)	0.0560 (14)	0.0363 (13)	0.0371 (13)	0.0344 (12)	0.0173 (11)
O6CC	0.0839 (19)	0.0313 (12)	0.091 (2)	0.0029 (12)	0.0615 (17)	0.0114 (13)
S1A	0.0273 (3)	0.0252 (3)	0.0281 (3)	0.0058 (2)	0.0064 (3)	0.0108 (3)
S2A	0.0391 (4)	0.0227 (3)	0.0208 (3)	0.0012 (3)	0.0065 (3)	0.0065 (2)
S1B	0.0288 (3)	0.0207 (3)	0.0319 (3)	0.0055 (2)	0.0148 (3)	0.0087 (2)
S2B	0.0285 (3)	0.0192 (3)	0.0212 (3)	0.0075 (2)	0.0091 (2)	0.0067 (2)
S1C	0.0247 (3)	0.0247 (3)	0.0229 (3)	0.0079 (2)	0.0046 (2)	0.0033 (2)
C06A	0.068 (7)	0.061 (4)	0.045 (6)	0.044 (6)	0.034 (5)	0.030 (4)
O06A	0.147 (9)	0.095 (4)	0.069 (5)	0.101 (6)	0.063 (5)	0.054 (4)
O6AA	0.147 (9)	0.095 (4)	0.069 (5)	0.101 (6)	0.063 (5)	0.054 (4)
C6AA	0.068 (7)	0.061 (4)	0.045 (6)	0.044 (6)	0.034 (5)	0.030 (4)

Geometric parameters (Å, º)

C100—C101	1.3900	C6B—C7B	1.361 (5)
C100—C105	1.3900	C7B—C8B	1.419 (4)
C100—S2C	1.779 (7)	C8B—C9B	1.413 (4)
C101—C102	1.3900	C9B—C10B	1.369 (4)
C102—C103	1.3900	C11B—C20B	1.367 (4)
C103—C104	1.3900	C11B—C12B	1.416 (4)
C103—C106	1.437 (3)	C11B—S2B	1.796 (3)
C104—C105	1.3900	C12B—C13B	1.364 (4)
C104—C109	1.411 (3)	C13B—C14B	1.417 (4)
S2C—Fe1C	2.208 (8)	C14B—C19B	1.430 (4)
S2C—Fe2C	2.350 (7)	C14B—C15B	1.430 (4)
C106—C107	1.358 (3)	C15B—C16B	1.367 (4)
C107—C108	1.406 (3)	C16B—C17B	1.397 (4)
C108—C109	1.374 (3)	C17B—C18B	1.360 (4)
C200—C201	1.3900	C18B—C19B	1.409 (4)
C200—C205	1.3900	C19B—C20B	1.422 (4)
C200—S2CC	1.784 (8)	C1BB—O1BB	1.139 (3)
C201—C202	1.3900	C1BB—Fe1B	1.817 (3)
C202—C203	1.3900	C2BB—O2BB	1.140 (3)
C202—C206	1.408 (3)	C2BB—Fe1B	1.792 (3)
C203—C204	1.3900	C3BB—O3BB	1.138 (4)
C203—C209	1.436 (3)	C3BB—Fe1B	1.787 (3)
C204—C205	1.3900	C4BB—O4BB	1.141 (3)
S2CC—Fe2C	2.172 (8)	C4BB—Fe2B	1.790 (3)
S2CC—Fe1C	2.322 (8)	C5BB—O5BB	1.136 (4)
C206—C207	1.373 (3)	C5BB—Fe2B	1.813 (3)
C207—C208	1.403 (3)	C6BB—O6BB	1.139 (3)
C208—C209	1.358 (3)	C6BB—Fe2B	1.797 (3)
C1A—C10A	1.365 (4)	C1C—C2C	1.367 (4)
C1A—C2A	1.416 (4)	C1C—C10C	1.418 (3)
C1A—S1A	1.792 (3)	C1C—S1C	1.781 (3)
C2A—C3A	1.369 (4)	C2C—C3C	1.423 (3)
C3A—C4A	1.407 (4)	C3C—C4C	1.413 (4)
C4A—C5A	1.421 (4)	C3C—C8C	1.416 (3)
C4A—C9A	1.432 (4)	C4C—C5C	1.373 (4)
C5A—C6A	1.351 (5)	C5C—C6C	1.402 (4)
C6A—C7A	1.407 (5)	C6C—C7C	1.365 (4)
C7A—C8A	1.371 (4)	C7C—C8C	1.416 (4)
C8A—C9A	1.410 (4)	C8C—C9C	1.415 (4)
C9A—C10A	1.418 (4)	C9C—C10C	1.362 (4)
C11A—C20A	1.336 (4)	C1CC—O1CC	1.133 (3)
C11A—C12A	1.432 (4)	C1CC—Fe1C	1.814 (3)
C11A—S2A	1.781 (3)	C2CC—O2CC	1.150 (3)
C12A—C13A	1.370 (4)	C2CC—Fe1C	1.784 (3)
C13A—C14A	1.396 (4)	C3CC—O3CC	1.143 (3)
C14A—C19A	1.400 (4)	C3CC—Fe1C	1.792 (3)
C14A—C15A	1.467 (4)	C4CC—O4CC	1.139 (4)
C15A—C16A	1.345 (5)	C4CC—Fe2C	1.790 (3)
C16A—C17A	1.413 (5)	C5CC—O5CC	1.138 (4)
C17A—C18A	1.375 (5)	C5CC—Fe2C	1.793 (3)
C18A—C19A	1.376 (5)	C6CC—O6CC	1.130 (4)
C19A—C20A	1.463 (4)	C6CC—Fe2C	1.824 (3)
C1AA—O1AA	1.136 (3)	Fe1A—S1A	2.2706 (7)
C1AA—Fe1A	1.798 (3)	Fe1A—Fe2A	2.5019 (5)
C2AA—O2AA	1.132 (3)	Fe2A—C06A	1.74 (3)
C2AA—Fe1A	1.811 (3)	Fe2A—C6AA	1.850 (12)
C3AA—O3AA	1.134 (3)	Fe2A—S2A	2.2658 (8)
C3AA—Fe1A	1.798 (3)	Fe1B—S2B	2.2588 (7)
C4AA—O4AA	1.139 (4)	Fe1B—S1B	2.2637 (7)
C4AA—Fe2A	1.791 (4)	Fe1A—S2A	2.2634 (7)
C5AA—O5AA	1.141 (4)	Fe2A—S1A	2.2702 (8)
C5AA—Fe2A	1.794 (3)	Fe1B—Fe2B	2.5051 (5)
C1B—C2B	1.366 (4)	Fe2B—S2B	2.2632 (7)
C1B—C10B	1.416 (4)	Fe2B—S1B	2.2758 (7)
C1B—S1B	1.792 (3)	Fe1C—S1C	2.2827 (7)
C2B—C3B	1.420 (4)	Fe1C—Fe2C	2.4965 (5)
C3B—C4B	1.417 (4)	Fe2C—S1C	2.2668 (7)
C3B—C8B	1.424 (4)	C06A—O06A	1.14 (4)
C4B—C5B	1.381 (4)	O6AA—C6AA	1.133 (15)
C5B—C6B	1.398 (5)
S1A—Fe1A—Fe2A	56.56 (2)	C4C—C5C—C6C	120.7 (3)
S1A—Fe2A—Fe1A	56.57 (2)	C7C—C6C—C5C	120.2 (3)
S2A—Fe2A—Fe1A	56.42 (2)	C6C—C7C—C8C	120.6 (3)
S2A—Fe1A—Fe2A	56.51 (2)	C9C—C8C—C3C	118.7 (2)
Fe2A—S1A—Fe1A	66.87 (2)	C9C—C8C—C7C	122.0 (2)
Fe1A—S2A—Fe2A	67.06 (2)	C3C—C8C—C7C	119.3 (2)
S2A—Fe1A—S1A	78.90 (3)	C10C—C9C—C8C	121.1 (2)
S2A—Fe2A—S1A	78.86 (3)	C9C—C10C—C1C	120.5 (2)
C101—C100—C105	120.0	O1CC—C1CC—Fe1C	177.0 (3)
C101—C100—S2C	121.1 (3)	O2CC—C2CC—Fe1C	178.6 (3)
C105—C100—S2C	118.9 (3)	O3CC—C3CC—Fe1C	175.8 (3)
C102—C101—C100	120.0	O4CC—C4CC—Fe2C	175.2 (3)
C103—C102—C101	120.0	O5CC—C5CC—Fe2C	177.7 (3)
C102—C103—C104	120.0	O6CC—C6CC—Fe2C	178.9 (3)
C102—C103—C106	120.6 (3)	C1AA—Fe1A—C3AA	89.71 (12)
C104—C103—C106	119.4 (3)	C1AA—Fe1A—C2AA	100.29 (13)
C105—C104—C103	120.0	C3AA—Fe1A—C2AA	97.06 (12)
C105—C104—C109	121.2 (3)	C1AA—Fe1A—S2A	156.97 (10)
C103—C104—C109	118.6 (3)	C3AA—Fe1A—S2A	95.17 (9)
C104—C105—C100	120.0	C2AA—Fe1A—S2A	101.42 (9)
C100—S2C—Fe1C	115.3 (3)	C1AA—Fe1A—S1A	87.29 (9)
C100—S2C—Fe2C	118.2 (4)	C3AA—Fe1A—S1A	155.27 (9)
Fe1C—S2C—Fe2C	66.3 (2)	C2AA—Fe1A—S1A	107.63 (9)
C107—C106—C103	120.0 (5)	S2A—Fe1A—S1A	78.90 (3)
C106—C107—C108	120.9 (6)	C1AA—Fe1A—Fe2A	100.48 (9)
C109—C108—C107	119.2 (5)	C3AA—Fe1A—Fe2A	100.06 (9)
C108—C109—C104	121.6 (4)	C2AA—Fe1A—Fe2A	153.02 (8)
C201—C200—C205	120.0	C06A—Fe2A—C4AA	106.3 (10)
C201—C200—S2CC	124.0 (3)	C06A—Fe2A—C5AA	92.4 (9)
C205—C200—S2CC	115.8 (3)	C4AA—Fe2A—C5AA	92.67 (14)
C200—C201—C202	120.0	C4AA—Fe2A—C6AA	93.9 (5)
C203—C202—C201	120.0	C5AA—Fe2A—C6AA	101.2 (4)
C203—C202—C206	118.6 (4)	C06A—Fe2A—S2A	91.9 (10)
C201—C202—C206	121.4 (4)	C4AA—Fe2A—S2A	160.08 (12)
C202—C203—C204	120.0	C5AA—Fe2A—S2A	94.47 (10)
C202—C203—C209	119.2 (5)	C6AA—Fe2A—S2A	102.9 (5)
C204—C203—C209	120.6 (4)	C06A—Fe2A—S1A	112.5 (10)
C203—C204—C205	120.0	C4AA—Fe2A—S1A	86.68 (11)
C204—C205—C200	120.0	C5AA—Fe2A—S1A	154.25 (10)
C200—S2CC—Fe2C	112.1 (4)	C6AA—Fe2A—S1A	104.5 (4)
C200—S2CC—Fe1C	117.6 (3)	C06A—Fe2A—Fe1A	146.9 (11)
Fe2C—S2CC—Fe1C	67.4 (3)	C4AA—Fe2A—Fe1A	104.08 (12)
C207—C206—C202	121.6 (6)	C5AA—Fe2A—Fe1A	98.94 (10)
C206—C207—C208	119.7 (8)	C6AA—Fe2A—Fe1A	152.2 (4)
C209—C208—C207	120.2 (8)	C3BB—Fe1B—C2BB	90.00 (13)
C208—C209—C203	120.5 (7)	C3BB—Fe1B—C1BB	99.22 (13)
C10A—C1A—C2A	120.5 (2)	C2BB—Fe1B—C1BB	100.14 (12)
C10A—C1A—S1A	120.9 (2)	C3BB—Fe1B—S2B	160.37 (11)
C2A—C1A—S1A	118.3 (2)	C2BB—Fe1B—S2B	95.04 (8)
C3A—C2A—C1A	120.2 (3)	C1BB—Fe1B—S2B	98.54 (9)
C2A—C3A—C4A	121.0 (3)	C3BB—Fe1B—S1B	85.87 (11)
C3A—C4A—C5A	122.8 (3)	C2BB—Fe1B—S1B	149.73 (8)
C3A—C4A—C9A	118.8 (2)	C1BB—Fe1B—S1B	110.13 (9)
C5A—C4A—C9A	118.3 (3)	S2B—Fe1B—S1B	80.22 (3)
C6A—C5A—C4A	120.9 (3)	C3BB—Fe1B—Fe2B	104.22 (10)
C5A—C6A—C7A	121.0 (3)	C2BB—Fe1B—Fe2B	95.65 (8)
C8A—C7A—C6A	119.9 (3)	C1BB—Fe1B—Fe2B	151.63 (9)
C7A—C8A—C9A	120.9 (3)	S2B—Fe1B—Fe2B	56.44 (2)
C8A—C9A—C10A	122.1 (3)	S1B—Fe1B—Fe2B	56.74 (2)
C8A—C9A—C4A	118.9 (3)	C4BB—Fe2B—C6BB	88.91 (12)
C10A—C9A—C4A	119.0 (2)	C4BB—Fe2B—C5BB	100.78 (12)
C1A—C10A—C9A	120.5 (3)	C6BB—Fe2B—C5BB	99.92 (14)
C20A—C11A—C12A	121.1 (3)	C4BB—Fe2B—S2B	92.38 (8)
C20A—C11A—S2A	119.4 (2)	C6BB—Fe2B—S2B	156.23 (10)
C12A—C11A—S2A	119.3 (2)	C5BB—Fe2B—S2B	103.14 (10)
C13A—C12A—C11A	119.3 (3)	C4BB—Fe2B—S1B	158.22 (8)
C12A—C13A—C14A	120.2 (3)	C6BB—Fe2B—S1B	90.27 (9)
C13A—C14A—C19A	122.1 (3)	C5BB—Fe2B—S1B	100.80 (10)
C13A—C14A—C15A	121.0 (3)	S2B—Fe2B—S1B	79.87 (2)
C19A—C14A—C15A	116.9 (3)	C4BB—Fe2B—Fe1B	102.52 (8)
C16A—C15A—C14A	120.7 (3)	C6BB—Fe2B—Fe1B	100.30 (10)
C15A—C16A—C17A	119.7 (3)	C5BB—Fe2B—Fe1B	149.26 (9)
C18A—C17A—C16A	121.4 (3)	S2B—Fe2B—Fe1B	56.275 (19)
C17A—C18A—C19A	119.5 (3)	S1B—Fe2B—Fe1B	56.28 (2)
C18A—C19A—C14A	121.9 (3)	C2CC—Fe1C—C3CC	89.80 (13)
C18A—C19A—C20A	121.8 (3)	C2CC—Fe1C—C1CC	98.35 (13)
C14A—C19A—C20A	116.2 (3)	C3CC—Fe1C—C1CC	103.22 (12)
C11A—C20A—C19A	121.1 (3)	C2CC—Fe1C—S2C	166.68 (17)
O1AA—C1AA—Fe1A	177.7 (3)	C3CC—Fe1C—S2C	94.7 (2)
O2AA—C2AA—Fe1A	177.8 (2)	C1CC—Fe1C—S2C	92.8 (2)
O3AA—C3AA—Fe1A	177.6 (3)	C2CC—Fe1C—S1C	86.77 (9)
O4AA—C4AA—Fe2A	178.0 (3)	C3CC—Fe1C—S1C	147.35 (9)
O5AA—C5AA—Fe2A	179.5 (3)	C1CC—Fe1C—S1C	109.41 (9)
C2B—C1B—C10B	120.5 (2)	S2C—Fe1C—S1C	82.66 (13)
C2B—C1B—S1B	122.3 (2)	C2CC—Fe1C—S2CC	159.06 (17)
C10B—C1B—S1B	116.9 (2)	C3CC—Fe1C—S2CC	99.8 (2)
C1B—C2B—C3B	120.7 (3)	C1CC—Fe1C—S2CC	97.5 (2)
C4B—C3B—C2B	121.8 (3)	S1C—Fe1C—S2CC	75.07 (14)
C4B—C3B—C8B	119.4 (3)	C2CC—Fe1C—Fe2C	107.66 (10)
C2B—C3B—C8B	118.8 (3)	C3CC—Fe1C—Fe2C	94.20 (9)
C5B—C4B—C3B	119.9 (3)	C1CC—Fe1C—Fe2C	148.68 (9)
C4B—C5B—C6B	120.6 (3)	S2C—Fe1C—Fe2C	59.57 (16)
C7B—C6B—C5B	120.7 (3)	S1C—Fe1C—Fe2C	56.41 (2)
C6B—C7B—C8B	120.9 (3)	S2CC—Fe1C—Fe2C	53.44 (18)
C9B—C8B—C7B	122.3 (3)	C4CC—Fe2C—C5CC	93.40 (13)
C9B—C8B—C3B	119.2 (2)	C4CC—Fe2C—C6CC	102.03 (15)
C7B—C8B—C3B	118.5 (3)	C5CC—Fe2C—C6CC	96.09 (14)
C10B—C9B—C8B	120.8 (3)	C4CC—Fe2C—S2CC	154.0 (2)
C9B—C10B—C1B	120.1 (3)	C5CC—Fe2C—S2CC	93.2 (2)
C20B—C11B—C12B	120.4 (2)	C6CC—Fe2C—S2CC	102.2 (2)
C20B—C11B—S2B	120.2 (2)	C4CC—Fe2C—S1C	86.76 (10)
C12B—C11B—S2B	118.86 (19)	C5CC—Fe2C—S1C	159.28 (10)
C13B—C12B—C11B	120.5 (2)	C6CC—Fe2C—S1C	104.15 (10)
C12B—C13B—C14B	120.7 (2)	S2CC—Fe2C—S1C	78.4 (2)
C13B—C14B—C19B	119.1 (2)	C4CC—Fe2C—S2C	148.57 (19)
C13B—C14B—C15B	122.0 (3)	C5CC—Fe2C—S2C	89.5 (2)
C19B—C14B—C15B	118.9 (2)	C6CC—Fe2C—S2C	108.77 (19)
C16B—C15B—C14B	119.6 (3)	S1C—Fe2C—S2C	79.92 (19)
C15B—C16B—C17B	120.7 (2)	C4CC—Fe2C—Fe1C	94.84 (11)
C18B—C17B—C16B	121.6 (3)	C5CC—Fe2C—Fe1C	102.38 (10)
C17B—C18B—C19B	120.0 (3)	C6CC—Fe2C—Fe1C	154.14 (9)
C18B—C19B—C20B	122.3 (3)	S2CC—Fe2C—Fe1C	59.2 (2)
C18B—C19B—C14B	119.1 (2)	S1C—Fe2C—Fe1C	57.02 (2)
C20B—C19B—C14B	118.6 (2)	S2C—Fe2C—Fe1C	54.10 (17)
C11B—C20B—C19B	120.7 (2)	C1A—S1A—Fe2A	112.71 (9)
O1BB—C1BB—Fe1B	177.0 (3)	C1A—S1A—Fe1A	113.61 (9)
O2BB—C2BB—Fe1B	175.9 (2)	C11A—S2A—Fe1A	114.22 (10)
O3BB—C3BB—Fe1B	177.5 (3)	C11A—S2A—Fe2A	114.97 (10)
O4BB—C4BB—Fe2B	177.9 (2)	C1B—S1B—Fe1B	115.10 (9)
O5BB—C5BB—Fe2B	177.5 (3)	C1B—S1B—Fe2B	111.16 (9)
O6BB—C6BB—Fe2B	176.6 (2)	Fe1B—S1B—Fe2B	66.99 (2)
C2C—C1C—C10C	119.9 (2)	C11B—S2B—Fe1B	112.34 (9)
C2C—C1C—S1C	123.60 (19)	C11B—S2B—Fe2B	115.56 (9)
C10C—C1C—S1C	116.36 (19)	Fe1B—S2B—Fe2B	67.28 (2)
C1C—C2C—C3C	120.6 (2)	C1C—S1C—Fe2C	114.74 (9)
C4C—C3C—C8C	118.8 (2)	C1C—S1C—Fe1C	111.61 (9)
C4C—C3C—C2C	121.9 (2)	Fe2C—S1C—Fe1C	66.56 (2)
C8C—C3C—C2C	119.2 (2)	O06A—C06A—Fe2A	178 (3)
C5C—C4C—C3C	120.4 (3)	O6AA—C6AA—Fe2A	177.0 (10)
C105—C100—C101—C102	0.0	C12A—C11A—C20A—C19A	2.2 (4)
S2C—C100—C101—C102	−178.7 (4)	S2A—C11A—C20A—C19A	176.4 (2)
C100—C101—C102—C103	0.0	C18A—C19A—C20A—C11A	178.2 (3)
C101—C102—C103—C104	0.0	C14A—C19A—C20A—C11A	−0.2 (4)
C101—C102—C103—C106	−177.9 (4)	C10B—C1B—C2B—C3B	−0.3 (4)
C102—C103—C104—C105	0.0	S1B—C1B—C2B—C3B	−174.81 (19)
C106—C103—C104—C105	177.9 (4)	C1B—C2B—C3B—C4B	179.7 (2)
C102—C103—C104—C109	175.8 (4)	C1B—C2B—C3B—C8B	−0.3 (4)
C106—C103—C104—C109	−6.3 (4)	C2B—C3B—C4B—C5B	−179.8 (2)
C103—C104—C105—C100	0.0	C8B—C3B—C4B—C5B	0.2 (4)
C109—C104—C105—C100	−175.7 (4)	C3B—C4B—C5B—C6B	−0.1 (4)
C101—C100—C105—C104	0.0	C4B—C5B—C6B—C7B	−0.4 (4)
S2C—C100—C105—C104	178.7 (4)	C5B—C6B—C7B—C8B	0.7 (4)
C101—C100—S2C—Fe1C	−31.5 (5)	C6B—C7B—C8B—C9B	179.1 (3)
C105—C100—S2C—Fe1C	149.8 (3)	C6B—C7B—C8B—C3B	−0.5 (4)
C101—C100—S2C—Fe2C	−107.0 (3)	C4B—C3B—C8B—C9B	−179.6 (2)
C105—C100—S2C—Fe2C	74.3 (4)	C2B—C3B—C8B—C9B	0.4 (4)
C102—C103—C106—C107	−178.9 (7)	C4B—C3B—C8B—C7B	0.1 (4)
C104—C103—C106—C107	3.3 (9)	C2B—C3B—C8B—C7B	−179.9 (2)
C103—C106—C107—C108	0.8 (14)	C7B—C8B—C9B—C10B	−179.5 (3)
C106—C107—C108—C109	−1.6 (13)	C3B—C8B—C9B—C10B	0.1 (4)
C107—C108—C109—C104	−1.6 (9)	C8B—C9B—C10B—C1B	−0.7 (4)
C105—C104—C109—C108	−178.6 (4)	C2B—C1B—C10B—C9B	0.8 (4)
C103—C104—C109—C108	5.6 (6)	S1B—C1B—C10B—C9B	175.6 (2)
C205—C200—C201—C202	0.0	C20B—C11B—C12B—C13B	0.1 (4)
S2CC—C200—C201—C202	−175.8 (5)	S2B—C11B—C12B—C13B	−171.82 (19)
C200—C201—C202—C203	0.0	C11B—C12B—C13B—C14B	0.0 (4)
C200—C201—C202—C206	179.8 (5)	C12B—C13B—C14B—C19B	−0.7 (4)
C201—C202—C203—C204	0.0	C12B—C13B—C14B—C15B	178.5 (2)
C206—C202—C203—C204	−179.8 (5)	C13B—C14B—C15B—C16B	−178.6 (2)
C201—C202—C203—C209	−176.1 (5)	C19B—C14B—C15B—C16B	0.5 (4)
C206—C202—C203—C209	4.1 (5)	C14B—C15B—C16B—C17B	0.6 (4)
C202—C203—C204—C205	0.0	C15B—C16B—C17B—C18B	−1.5 (4)
C209—C203—C204—C205	176.1 (5)	C16B—C17B—C18B—C19B	1.1 (4)
C203—C204—C205—C200	0.0	C17B—C18B—C19B—C20B	177.1 (3)
C201—C200—C205—C204	0.0	C17B—C18B—C19B—C14B	0.1 (4)
S2CC—C200—C205—C204	176.1 (5)	C13B—C14B—C19B—C18B	178.3 (2)
C201—C200—S2CC—Fe2C	−107.3 (3)	C15B—C14B—C19B—C18B	−0.9 (3)
C205—C200—S2CC—Fe2C	76.8 (4)	C13B—C14B—C19B—C20B	1.2 (3)
C201—C200—S2CC—Fe1C	−32.1 (6)	C15B—C14B—C19B—C20B	−178.0 (2)
C205—C200—S2CC—Fe1C	151.9 (3)	C12B—C11B—C20B—C19B	0.5 (4)
C203—C202—C206—C207	−1.8 (9)	S2B—C11B—C20B—C19B	172.29 (19)
C201—C202—C206—C207	178.4 (6)	C18B—C19B—C20B—C11B	−178.1 (2)
C202—C206—C207—C208	−1.2 (12)	C14B—C19B—C20B—C11B	−1.1 (4)
C206—C207—C208—C209	1.9 (15)	C10C—C1C—C2C—C3C	0.6 (4)
C207—C208—C209—C203	0.4 (14)	S1C—C1C—C2C—C3C	176.6 (2)
C202—C203—C209—C208	−3.5 (9)	C1C—C2C—C3C—C4C	177.9 (3)
C204—C203—C209—C208	−179.5 (7)	C1C—C2C—C3C—C8C	−1.5 (4)
C10A—C1A—C2A—C3A	0.8 (4)	C8C—C3C—C4C—C5C	0.4 (4)
S1A—C1A—C2A—C3A	174.7 (2)	C2C—C3C—C4C—C5C	−179.0 (3)
C1A—C2A—C3A—C4A	−1.3 (4)	C3C—C4C—C5C—C6C	−0.9 (5)
C2A—C3A—C4A—C5A	−177.8 (3)	C4C—C5C—C6C—C7C	0.8 (5)
C2A—C3A—C4A—C9A	1.1 (4)	C5C—C6C—C7C—C8C	−0.1 (5)
C3A—C4A—C5A—C6A	178.5 (3)	C4C—C3C—C8C—C9C	−178.1 (3)
C9A—C4A—C5A—C6A	−0.4 (4)	C2C—C3C—C8C—C9C	1.3 (4)
C4A—C5A—C6A—C7A	1.2 (5)	C4C—C3C—C8C—C7C	0.3 (4)
C5A—C6A—C7A—C8A	−0.7 (5)	C2C—C3C—C8C—C7C	179.7 (3)
C6A—C7A—C8A—C9A	−0.6 (5)	C6C—C7C—C8C—C9C	177.9 (3)
C7A—C8A—C9A—C10A	−177.9 (3)	C6C—C7C—C8C—C3C	−0.4 (4)
C7A—C8A—C9A—C4A	1.3 (4)	C3C—C8C—C9C—C10C	−0.2 (4)
C3A—C4A—C9A—C8A	−179.7 (3)	C7C—C8C—C9C—C10C	−178.5 (3)
C5A—C4A—C9A—C8A	−0.8 (4)	C8C—C9C—C10C—C1C	−0.8 (4)
C3A—C4A—C9A—C10A	−0.5 (4)	C2C—C1C—C10C—C9C	0.6 (4)
C5A—C4A—C9A—C10A	178.5 (2)	S1C—C1C—C10C—C9C	−175.7 (2)
C2A—C1A—C10A—C9A	−0.2 (4)	C10A—C1A—S1A—Fe2A	−53.3 (2)
S1A—C1A—C10A—C9A	−173.9 (2)	C2A—C1A—S1A—Fe2A	132.89 (19)
C8A—C9A—C10A—C1A	179.3 (3)	C10A—C1A—S1A—Fe1A	−126.9 (2)
C4A—C9A—C10A—C1A	0.1 (4)	C2A—C1A—S1A—Fe1A	59.3 (2)
C20A—C11A—C12A—C13A	−2.3 (4)	C20A—C11A—S2A—Fe1A	55.3 (3)
S2A—C11A—C12A—C13A	−176.5 (2)	C12A—C11A—S2A—Fe1A	−130.3 (2)
C11A—C12A—C13A—C14A	0.4 (4)	C20A—C11A—S2A—Fe2A	130.1 (2)
C12A—C13A—C14A—C19A	1.5 (4)	C12A—C11A—S2A—Fe2A	−55.5 (2)
C12A—C13A—C14A—C15A	−178.4 (3)	C2B—C1B—S1B—Fe1B	−37.9 (2)
C13A—C14A—C15A—C16A	−179.8 (3)	C10B—C1B—S1B—Fe1B	147.44 (17)
C19A—C14A—C15A—C16A	0.3 (4)	C2B—C1B—S1B—Fe2B	−111.5 (2)
C14A—C15A—C16A—C17A	0.1 (5)	C10B—C1B—S1B—Fe2B	73.8 (2)
C15A—C16A—C17A—C18A	−0.6 (5)	C20B—C11B—S2B—Fe1B	137.82 (19)
C16A—C17A—C18A—C19A	0.7 (5)	C12B—C11B—S2B—Fe1B	−50.2 (2)
C17A—C18A—C19A—C14A	−0.4 (5)	C20B—C11B—S2B—Fe2B	63.3 (2)
C17A—C18A—C19A—C20A	−178.7 (3)	C12B—C11B—S2B—Fe2B	−124.80 (18)
C13A—C14A—C19A—C18A	179.9 (3)	C2C—C1C—S1C—Fe2C	31.9 (3)
C15A—C14A—C19A—C18A	−0.1 (4)	C10C—C1C—S1C—Fe2C	−151.96 (17)
C13A—C14A—C19A—C20A	−1.7 (4)	C2C—C1C—S1C—Fe1C	105.1 (2)
C15A—C14A—C19A—C20A	178.3 (2)	C10C—C1C—S1C—Fe1C	−78.7 (2)