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The structure of the previously reported complex bis­(μ-naphthalene-2-thiol­ato-κ2S:S)bis­(tri­carbonyl­iron)(FeFe), [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 × 103M−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 dd transition.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229618000712/fn3252sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229618000712/fn3252Isup2.hkl
Contains datablock I

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2053229618000712/fn3252sup3.pdf
Supporting information

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2053229618000712/fn3252sup3.pdf
Additional figures and UV-Vis spectrum

CCDC reference: 1545846

Computing details top

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)(FeFe) top
Crystal data top
[Fe2(C10H7S)2(CO)6]Z = 6
Mr = 598.19F(000) = 1812
Triclinic, P1Dx = 1.592 Mg m3
a = 10.1425 (5) ÅMo Kα radiation, λ = 0.71073 Å
b = 16.1771 (7) ÅCell parameters from 186 reflections
c = 24.5865 (11) Åθ = 2.2–54.2°
α = 106.980 (1)°µ = 1.37 mm1
β = 99.453 (1)°T = 100 K
γ = 96.998 (1)°Block, orange-red
V = 3743.7 (3) Å30.28 × 0.21 × 0.21 mm
Data collection top
Bruker APEXII CCD area detector
diffractometer
18799 independent reflections
Radiation source: fine-focus sealed tube14329 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.029
4 ω scans = full sphereθmax = 28.5°, θmin = 0.9°
Absorption correction: numerical
Blessing (1995) and SADABS (Sheldrick, 1999)]
h = 1313
Tmin = 0.657, Tmax = 0.750k = 2121
50690 measured reflectionsl = 3232
Refinement top
Refinement on F210 restraints
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.043H-atom parameters constrained
wR(F2) = 0.114 w = 1/[σ2(Fo2) + (0.0574P)2 + 1.6114P]
where P = (Fo2 + 2Fc2)/3
S = 1.07(Δ/σ)max = 0.001
18799 reflectionsΔρmax = 1.15 e Å3
1056 parametersΔρmin = 0.73 e Å3
Special details top

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%, Rint = 2.88%, Rsig = 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) Å3, 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 (Å2) top
xyzUiso*/UeqOcc. (<1)
C1000.8164 (3)0.5540 (2)0.45477 (11)0.0205 (13)0.517 (4)
C1010.9071 (4)0.6334 (2)0.47434 (13)0.0240 (11)0.517 (4)
H1010.91750.66700.44890.029*0.517 (4)
C1020.9826 (3)0.66365 (18)0.53110 (14)0.0252 (11)0.517 (4)
H1021.04460.71790.54450.030*0.517 (4)
C1030.9675 (4)0.6145 (2)0.56828 (11)0.0240 (12)0.517 (4)
C1040.8769 (4)0.5351 (2)0.54871 (13)0.0231 (14)0.517 (4)
C1050.8013 (3)0.50490 (18)0.49195 (14)0.0214 (11)0.517 (4)
H1050.73930.45060.47860.026*0.517 (4)
S2C0.7208 (6)0.5124 (4)0.3819 (3)0.0179 (7)0.517 (4)
C1061.0415 (6)0.6464 (4)0.62763 (16)0.0277 (13)0.517 (4)
H1061.10020.70200.64200.033*0.517 (4)
C1071.0276 (10)0.5971 (5)0.6632 (3)0.0312 (17)0.517 (4)
H1071.07590.61890.70260.037*0.517 (4)
C1080.9426 (5)0.5141 (3)0.64269 (18)0.0273 (12)0.517 (4)
H1080.93520.47940.66760.033*0.517 (4)
C1090.8704 (4)0.4840 (3)0.58618 (15)0.0231 (11)0.517 (4)
H1090.81480.42730.57200.028*0.517 (4)
C2000.7753 (4)0.5190 (3)0.45040 (13)0.0285 (17)0.483 (4)
C2010.8749 (4)0.5922 (2)0.48155 (18)0.0310 (14)0.483 (4)
H2010.90000.63520.46400.037*0.483 (4)
C2020.9376 (4)0.6026 (3)0.53841 (17)0.0364 (17)0.483 (4)
C2030.9008 (4)0.5397 (3)0.56411 (13)0.036 (2)0.483 (4)
C2040.8012 (4)0.4666 (3)0.53296 (16)0.0380 (16)0.483 (4)
H2040.77610.42360.55050.046*0.483 (4)
C2050.7385 (4)0.4562 (2)0.47610 (15)0.0296 (13)0.483 (4)
H2050.67050.40620.45480.036*0.483 (4)
S2CC0.6957 (7)0.4951 (4)0.3759 (3)0.0198 (8)0.483 (4)
C2061.0390 (6)0.6758 (3)0.5711 (3)0.059 (2)0.483 (4)
H2061.06670.71820.55350.071*0.483 (4)
C2071.0989 (10)0.6873 (6)0.6277 (3)0.068 (3)0.483 (4)
H2071.16840.73670.64870.081*0.483 (4)
C2081.0569 (10)0.6260 (6)0.6545 (4)0.060 (3)0.483 (4)
H2081.09610.63480.69400.072*0.483 (4)
C2090.9603 (6)0.5542 (6)0.62402 (17)0.051 (2)0.483 (4)
H2090.93200.51310.64250.061*0.483 (4)
C1A0.2531 (3)0.05450 (17)0.22046 (11)0.0263 (5)
C2A0.3429 (3)0.03714 (19)0.18174 (12)0.0319 (6)
H2A0.37730.01620.17420.038*
C3A0.3804 (3)0.0971 (2)0.15513 (12)0.0339 (6)
H3A0.44210.08530.12980.041*
C4A0.3289 (3)0.17583 (18)0.16470 (12)0.0321 (6)
C5A0.3615 (3)0.2384 (2)0.13652 (14)0.0403 (7)
H5A0.42220.22810.11070.048*
C6A0.3074 (3)0.3123 (2)0.14594 (15)0.0453 (8)
H6A0.32930.35280.12610.054*
C7A0.2191 (4)0.33040 (19)0.18474 (15)0.0483 (9)
H7A0.18250.38300.19120.058*
C8A0.1857 (3)0.27204 (19)0.21319 (13)0.0393 (7)
H8A0.12670.28480.23960.047*
C9A0.2379 (3)0.19332 (17)0.20376 (12)0.0307 (6)
C10A0.2017 (3)0.13049 (17)0.23115 (11)0.0288 (6)
H10A0.14140.14140.25710.035*
C11A0.5461 (3)0.11115 (18)0.40641 (12)0.0336 (6)
C12A0.5206 (3)0.17533 (19)0.45576 (13)0.0373 (7)
H12A0.43670.19590.45370.045*
C13A0.6186 (3)0.20681 (19)0.50593 (13)0.0398 (7)
H13A0.60240.24910.53900.048*
C14A0.7422 (3)0.17693 (18)0.50866 (13)0.0324 (6)
C15A0.8471 (3)0.2082 (2)0.56246 (15)0.0448 (8)
H15A0.83070.24920.59610.054*
C16A0.9661 (3)0.1793 (2)0.56468 (15)0.0441 (8)
H16A1.03340.19980.59970.053*
C17A0.9904 (3)0.1184 (2)0.51466 (15)0.0467 (8)
H17A1.07500.09860.51640.056*
C18A0.8943 (3)0.0870 (2)0.46359 (15)0.0448 (8)
H18A0.91190.04550.43050.054*
C19A0.7723 (3)0.11625 (18)0.46074 (13)0.0362 (7)
C20A0.6653 (3)0.08384 (18)0.40794 (12)0.0355 (6)
H20A0.68080.04270.37420.043*
C1AA0.2614 (3)0.18001 (18)0.27694 (12)0.0324 (6)
C2AA0.4926 (3)0.09577 (17)0.25554 (11)0.0292 (6)
C3AA0.4558 (3)0.09622 (17)0.36195 (12)0.0299 (6)
C4AA0.0571 (3)0.0555 (3)0.33447 (14)0.0459 (8)
C5AA0.2637 (3)0.01955 (19)0.41994 (13)0.0369 (7)
C1B0.2619 (3)0.42083 (15)1.00599 (11)0.0262 (5)
C2B0.1303 (3)0.41799 (16)1.01238 (12)0.0280 (5)
H2B0.05850.38670.98010.034*
C3B0.0999 (3)0.46126 (16)1.06678 (12)0.0301 (6)
C4B0.0356 (3)0.45973 (18)1.07458 (14)0.0381 (7)
H4B0.10920.42901.04290.046*
C5B0.0605 (4)0.50302 (19)1.12824 (15)0.0440 (8)
H5B0.15150.50191.13330.053*
C6B0.0469 (4)0.5484 (2)1.17514 (15)0.0467 (9)
H6B0.02820.57821.21170.056*
C7B0.1780 (4)0.55041 (19)1.16894 (14)0.0419 (7)
H7B0.24980.58111.20140.050*
C8B0.2091 (3)0.50738 (17)1.11469 (12)0.0343 (6)
C9B0.3441 (3)0.50917 (17)1.10660 (13)0.0343 (6)
H9B0.41750.53971.13840.041*
C10B0.3704 (3)0.46742 (16)1.05351 (12)0.0305 (6)
H10B0.46150.46971.04850.037*
C11B0.1615 (3)0.10141 (16)0.95257 (11)0.0255 (5)
C12B0.0303 (3)0.05736 (16)0.91998 (11)0.0250 (5)
H12B0.02580.08670.90000.030*
C13B0.0159 (3)0.02689 (17)0.91715 (11)0.0263 (5)
H13B0.10410.05570.89510.032*
C14B0.0662 (3)0.07187 (17)0.94667 (11)0.0269 (5)
C15B0.0192 (3)0.15947 (17)0.94563 (11)0.0266 (5)
H15B0.06860.18980.92410.032*
C16B0.1014 (3)0.19924 (17)0.97585 (12)0.0306 (6)
H16B0.07070.25760.97490.037*
C17B0.2302 (3)0.15488 (19)1.00819 (13)0.0364 (6)
H17B0.28470.18331.02960.044*
C18B0.2795 (3)0.07200 (19)1.00979 (13)0.0338 (6)
H18B0.36810.04371.03160.041*
C19B0.1993 (3)0.02810 (17)0.97914 (11)0.0264 (5)
C20B0.2435 (3)0.05997 (17)0.98152 (11)0.0259 (5)
H20B0.33100.09041.00350.031*
C1BB0.0081 (3)0.25803 (18)0.87534 (12)0.0304 (6)
C2BB0.1503 (2)0.13640 (18)0.83303 (11)0.0252 (5)
C3BB0.1985 (3)0.2857 (2)0.81968 (13)0.0377 (7)
C4BB0.4267 (3)0.14321 (18)0.90957 (11)0.0266 (5)
C5BB0.5282 (3)0.2964 (2)1.00235 (13)0.0384 (7)
C6BB0.5034 (3)0.27980 (17)0.88585 (13)0.0338 (6)
C1C0.6086 (3)0.40629 (16)0.24883 (10)0.0245 (5)
C2C0.5961 (3)0.33215 (17)0.26491 (11)0.0275 (5)
H2C0.54300.32770.29270.033*
C3C0.6618 (3)0.26161 (16)0.24041 (11)0.0258 (5)
C4C0.6543 (3)0.18533 (18)0.25756 (13)0.0367 (7)
H4C0.60320.17990.28580.044*
C5C0.7206 (3)0.11908 (19)0.23363 (14)0.0391 (7)
H5C0.71600.06850.24590.047*
C6C0.7951 (3)0.12525 (19)0.19129 (13)0.0377 (7)
H6C0.83960.07860.17470.045*
C7C0.8039 (3)0.19805 (18)0.17376 (12)0.0337 (6)
H7C0.85470.20180.14510.040*
C8C0.7380 (3)0.26807 (16)0.19797 (11)0.0257 (5)
C9C0.7486 (3)0.34565 (18)0.18218 (11)0.0302 (6)
H9C0.79960.35080.15380.036*
C10C0.6868 (3)0.41301 (17)0.20696 (11)0.0278 (5)
H10C0.69600.46480.19610.033*
C1CC0.8288 (3)0.62628 (18)0.32046 (12)0.0318 (6)
C2CC0.5847 (3)0.67959 (18)0.30599 (12)0.0329 (6)
C3CC0.6936 (3)0.69925 (19)0.40997 (12)0.0309 (6)
C4CC0.3535 (3)0.5726 (2)0.34629 (13)0.0388 (7)
C5CC0.5038 (3)0.5696 (2)0.44228 (14)0.0364 (7)
C6CC0.3935 (3)0.4121 (2)0.36289 (15)0.0440 (8)
Fe1A0.36716 (4)0.07322 (2)0.29994 (2)0.02287 (8)
Fe2A0.21160 (4)0.02021 (3)0.34675 (2)0.03094 (10)
Fe1B0.16924 (4)0.24778 (2)0.87881 (2)0.02202 (8)
Fe2B0.40267 (4)0.25483 (2)0.93459 (2)0.02375 (8)
Fe1C0.66699 (4)0.61291 (2)0.34206 (2)0.02247 (8)
Fe2C0.48744 (4)0.51739 (2)0.36576 (2)0.02653 (9)
O1AA0.1923 (2)0.24648 (14)0.26385 (10)0.0479 (6)
O2AA0.5740 (2)0.10929 (14)0.22936 (9)0.0397 (5)
O3AA0.5091 (2)0.11365 (14)0.40032 (9)0.0433 (5)
O4AA0.0418 (3)0.1038 (2)0.32503 (12)0.0710 (9)
O5AA0.2968 (3)0.01846 (14)0.46633 (9)0.0474 (6)
O1BB0.1202 (2)0.26121 (15)0.87380 (10)0.0432 (5)
O2BB0.14409 (19)0.06717 (13)0.80239 (8)0.0321 (4)
O3BB0.2219 (3)0.31124 (19)0.78316 (11)0.0644 (7)
O4BB0.44192 (19)0.07232 (12)0.89199 (8)0.0314 (4)
O5BB0.6075 (2)0.32525 (17)1.04449 (11)0.0612 (7)
O6BB0.5670 (2)0.29120 (13)0.85373 (10)0.0470 (6)
O1CC0.9324 (2)0.63378 (16)0.30906 (10)0.0474 (6)
O2CC0.5294 (3)0.72121 (15)0.28223 (10)0.0519 (6)
O3CC0.7028 (2)0.75535 (14)0.45218 (9)0.0441 (5)
O4CC0.2750 (3)0.61248 (19)0.33417 (11)0.0610 (7)
O5CC0.5186 (3)0.60385 (16)0.49096 (10)0.0527 (6)
O6CC0.3346 (3)0.34755 (15)0.36192 (13)0.0659 (8)
S1A0.19594 (7)0.03012 (4)0.24910 (3)0.02620 (13)
S2A0.42270 (7)0.07466 (4)0.33990 (3)0.02801 (14)
S1B0.30524 (7)0.37499 (4)0.93697 (3)0.02597 (13)
S2B0.20952 (6)0.21648 (4)0.96309 (3)0.02217 (12)
S1C0.52290 (6)0.49510 (4)0.27431 (3)0.02480 (13)
C06A0.172 (3)0.125 (2)0.3700 (13)0.049 (3)0.321 (18)
O06A0.146 (2)0.1932 (14)0.3863 (9)0.086 (3)0.321 (18)
O6AA0.0809 (14)0.1788 (6)0.3673 (4)0.086 (3)0.679 (18)
C6AA0.1274 (12)0.1173 (10)0.3585 (6)0.049 (3)0.679 (18)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C1000.023 (3)0.023 (3)0.013 (3)0.010 (3)0.004 (2)0.000 (2)
C1010.026 (3)0.022 (3)0.026 (3)0.009 (2)0.003 (2)0.012 (2)
C1020.025 (3)0.021 (3)0.028 (3)0.006 (2)0.005 (2)0.005 (2)
C1030.021 (3)0.022 (3)0.029 (3)0.010 (2)0.003 (2)0.007 (2)
C1040.014 (3)0.030 (3)0.029 (3)0.010 (2)0.006 (2)0.012 (2)
C1050.020 (2)0.023 (2)0.022 (3)0.0064 (19)0.0051 (19)0.007 (2)
S2C0.018 (2)0.0181 (19)0.0164 (16)0.0040 (12)0.0037 (14)0.0032 (14)
C1060.025 (3)0.029 (3)0.027 (3)0.007 (2)0.001 (3)0.006 (3)
C1070.029 (4)0.043 (4)0.024 (3)0.017 (3)0.006 (3)0.011 (3)
C1080.021 (2)0.045 (3)0.018 (3)0.015 (2)0.004 (2)0.010 (2)
C1090.018 (2)0.030 (3)0.024 (2)0.0113 (19)0.0086 (19)0.009 (2)
C2000.016 (3)0.039 (4)0.025 (3)0.008 (3)0.007 (2)0.002 (3)
C2010.035 (4)0.024 (3)0.029 (3)0.013 (3)0.001 (3)0.002 (3)
C2020.029 (3)0.041 (4)0.031 (4)0.018 (3)0.001 (3)0.001 (3)
C2030.019 (3)0.063 (6)0.027 (3)0.025 (4)0.001 (3)0.009 (3)
C2040.022 (3)0.067 (5)0.029 (3)0.008 (3)0.008 (2)0.021 (3)
C2050.021 (3)0.045 (4)0.020 (3)0.002 (2)0.006 (2)0.007 (2)
S2CC0.017 (2)0.024 (2)0.0140 (14)0.0015 (13)0.0015 (13)0.0011 (15)
C2060.053 (5)0.047 (4)0.047 (4)0.025 (4)0.025 (4)0.017 (3)
C2070.057 (6)0.056 (6)0.053 (5)0.030 (5)0.035 (4)0.021 (4)
C2080.040 (7)0.094 (10)0.027 (5)0.037 (6)0.009 (5)0.010 (5)
C2090.027 (3)0.100 (7)0.022 (3)0.032 (4)0.001 (3)0.009 (4)
C1A0.0276 (13)0.0259 (13)0.0260 (13)0.0048 (10)0.0037 (10)0.0105 (10)
C2A0.0341 (15)0.0340 (15)0.0314 (14)0.0115 (12)0.0096 (12)0.0127 (12)
C3A0.0320 (15)0.0423 (16)0.0329 (15)0.0088 (12)0.0091 (12)0.0183 (13)
C4A0.0300 (14)0.0321 (14)0.0295 (14)0.0033 (11)0.0039 (11)0.0119 (12)
C5A0.0406 (17)0.0386 (16)0.0385 (16)0.0037 (13)0.0032 (13)0.0182 (13)
C6A0.053 (2)0.0312 (16)0.0458 (18)0.0093 (14)0.0075 (15)0.0193 (14)
C7A0.063 (2)0.0220 (14)0.050 (2)0.0052 (14)0.0137 (17)0.0114 (13)
C8A0.0510 (18)0.0278 (14)0.0349 (16)0.0098 (13)0.0015 (14)0.0068 (12)
C9A0.0353 (15)0.0218 (13)0.0284 (14)0.0028 (11)0.0053 (11)0.0055 (10)
C10A0.0333 (14)0.0279 (13)0.0225 (13)0.0064 (11)0.0030 (10)0.0053 (10)
C11A0.0429 (16)0.0286 (14)0.0277 (14)0.0014 (12)0.0087 (12)0.0090 (11)
C12A0.0466 (17)0.0313 (15)0.0314 (15)0.0067 (13)0.0116 (13)0.0045 (12)
C13A0.0530 (19)0.0287 (15)0.0336 (15)0.0056 (13)0.0129 (14)0.0026 (12)
C14A0.0374 (15)0.0254 (13)0.0395 (16)0.0047 (11)0.0149 (13)0.0150 (12)
C15A0.051 (2)0.0339 (16)0.0426 (18)0.0045 (14)0.0075 (15)0.0087 (14)
C16A0.0342 (16)0.0394 (17)0.053 (2)0.0037 (13)0.0016 (14)0.0141 (15)
C17A0.0391 (17)0.0428 (18)0.0493 (19)0.0063 (14)0.0017 (15)0.0111 (15)
C18A0.0474 (19)0.0398 (17)0.0445 (18)0.0010 (14)0.0173 (15)0.0081 (14)
C19A0.0469 (17)0.0261 (14)0.0366 (16)0.0014 (12)0.0204 (13)0.0074 (12)
C20A0.0503 (18)0.0250 (13)0.0303 (14)0.0020 (12)0.0144 (13)0.0061 (11)
C1AA0.0402 (16)0.0282 (14)0.0294 (14)0.0073 (12)0.0049 (12)0.0110 (11)
C2AA0.0377 (15)0.0266 (13)0.0249 (13)0.0083 (11)0.0078 (11)0.0091 (11)
C3AA0.0351 (15)0.0252 (13)0.0293 (14)0.0056 (11)0.0088 (11)0.0075 (11)
C4AA0.0429 (18)0.069 (2)0.0402 (18)0.0155 (17)0.0168 (15)0.0328 (17)
C5AA0.0493 (18)0.0278 (14)0.0350 (16)0.0045 (13)0.0209 (14)0.0065 (12)
C1B0.0359 (14)0.0147 (11)0.0308 (13)0.0063 (10)0.0142 (11)0.0070 (10)
C2B0.0317 (14)0.0187 (12)0.0362 (14)0.0056 (10)0.0143 (11)0.0083 (11)
C3B0.0425 (16)0.0174 (12)0.0396 (15)0.0101 (11)0.0223 (13)0.0134 (11)
C4B0.0518 (18)0.0236 (13)0.0517 (18)0.0163 (13)0.0307 (15)0.0166 (13)
C5B0.065 (2)0.0265 (14)0.061 (2)0.0208 (14)0.0449 (19)0.0225 (15)
C6B0.084 (3)0.0281 (15)0.0450 (18)0.0264 (16)0.0388 (19)0.0163 (14)
C7B0.068 (2)0.0261 (14)0.0392 (17)0.0189 (14)0.0254 (16)0.0108 (13)
C8B0.0558 (18)0.0182 (12)0.0352 (15)0.0112 (12)0.0200 (14)0.0104 (11)
C9B0.0471 (17)0.0198 (13)0.0340 (15)0.0057 (12)0.0092 (13)0.0052 (11)
C10B0.0342 (14)0.0186 (12)0.0386 (15)0.0030 (10)0.0121 (12)0.0073 (11)
C11B0.0329 (14)0.0238 (12)0.0218 (12)0.0081 (10)0.0113 (10)0.0061 (10)
C12B0.0272 (13)0.0260 (13)0.0233 (12)0.0089 (10)0.0065 (10)0.0078 (10)
C13B0.0257 (13)0.0281 (13)0.0220 (12)0.0038 (10)0.0041 (10)0.0046 (10)
C14B0.0366 (14)0.0294 (13)0.0203 (12)0.0151 (11)0.0149 (11)0.0077 (10)
C15B0.0322 (14)0.0238 (12)0.0245 (12)0.0051 (10)0.0132 (11)0.0046 (10)
C16B0.0410 (16)0.0192 (12)0.0351 (15)0.0083 (11)0.0165 (12)0.0083 (11)
C17B0.0389 (16)0.0323 (15)0.0441 (17)0.0173 (13)0.0127 (13)0.0148 (13)
C18B0.0333 (15)0.0333 (15)0.0386 (16)0.0116 (12)0.0102 (12)0.0135 (12)
C19B0.0319 (14)0.0243 (12)0.0236 (12)0.0045 (10)0.0133 (11)0.0047 (10)
C20B0.0237 (12)0.0290 (13)0.0234 (12)0.0051 (10)0.0049 (10)0.0060 (10)
C1BB0.0328 (15)0.0322 (14)0.0283 (14)0.0111 (11)0.0076 (11)0.0102 (11)
C2BB0.0220 (12)0.0345 (14)0.0222 (12)0.0086 (10)0.0062 (10)0.0118 (11)
C3BB0.0407 (17)0.0448 (17)0.0339 (15)0.0153 (14)0.0119 (13)0.0165 (13)
C4BB0.0222 (12)0.0345 (14)0.0237 (12)0.0096 (11)0.0050 (10)0.0084 (11)
C5BB0.0318 (15)0.0379 (16)0.0383 (16)0.0124 (13)0.0038 (13)0.0007 (13)
C6BB0.0314 (14)0.0210 (13)0.0454 (17)0.0045 (11)0.0136 (13)0.0024 (12)
C1C0.0264 (13)0.0237 (12)0.0204 (12)0.0061 (10)0.0061 (10)0.0015 (10)
C2C0.0281 (13)0.0257 (13)0.0278 (13)0.0041 (10)0.0118 (11)0.0042 (10)
C3C0.0274 (13)0.0236 (12)0.0251 (13)0.0044 (10)0.0095 (10)0.0038 (10)
C4C0.0470 (17)0.0289 (14)0.0425 (17)0.0109 (13)0.0260 (14)0.0136 (13)
C5C0.0481 (18)0.0269 (14)0.0496 (18)0.0110 (13)0.0218 (15)0.0153 (13)
C6C0.0450 (17)0.0279 (14)0.0410 (17)0.0143 (13)0.0183 (14)0.0041 (12)
C7C0.0398 (16)0.0312 (14)0.0331 (15)0.0114 (12)0.0190 (12)0.0064 (12)
C8C0.0294 (13)0.0227 (12)0.0225 (12)0.0048 (10)0.0081 (10)0.0022 (10)
C9C0.0382 (15)0.0307 (14)0.0246 (13)0.0089 (12)0.0148 (11)0.0077 (11)
C10C0.0363 (15)0.0254 (13)0.0240 (13)0.0092 (11)0.0101 (11)0.0077 (10)
C1CC0.0350 (15)0.0341 (15)0.0248 (13)0.0058 (12)0.0106 (11)0.0049 (11)
C2CC0.0421 (16)0.0266 (14)0.0327 (15)0.0099 (12)0.0159 (12)0.0074 (11)
C3CC0.0215 (13)0.0356 (15)0.0325 (14)0.0036 (11)0.0101 (11)0.0045 (12)
C4CC0.0334 (15)0.0463 (18)0.0352 (16)0.0150 (13)0.0140 (12)0.0038 (13)
C5CC0.0433 (17)0.0363 (15)0.0441 (18)0.0210 (13)0.0266 (14)0.0199 (13)
C6CC0.0498 (19)0.0351 (16)0.054 (2)0.0116 (14)0.0354 (16)0.0094 (14)
Fe1A0.02840 (19)0.02028 (17)0.02077 (17)0.00595 (14)0.00628 (14)0.00657 (14)
Fe2A0.0415 (2)0.0290 (2)0.0308 (2)0.01326 (17)0.01937 (18)0.01311 (16)
Fe1B0.02326 (18)0.02406 (18)0.02173 (18)0.00807 (14)0.00757 (14)0.00873 (14)
Fe2B0.02157 (18)0.02330 (18)0.02505 (19)0.00648 (14)0.00632 (14)0.00398 (14)
Fe1C0.02407 (18)0.02337 (18)0.01959 (17)0.00588 (14)0.00786 (14)0.00386 (14)
Fe2C0.0282 (2)0.02582 (19)0.0304 (2)0.00982 (15)0.01553 (16)0.00919 (15)
O1AA0.0589 (14)0.0275 (11)0.0512 (14)0.0046 (10)0.0017 (11)0.0138 (10)
O2AA0.0474 (12)0.0414 (12)0.0392 (12)0.0175 (10)0.0218 (10)0.0156 (10)
O3AA0.0566 (14)0.0439 (12)0.0315 (11)0.0107 (10)0.0012 (10)0.0191 (10)
O4AA0.0371 (14)0.117 (3)0.0707 (18)0.0076 (15)0.0111 (13)0.0569 (18)
O5AA0.0712 (16)0.0402 (12)0.0295 (11)0.0034 (11)0.0178 (11)0.0107 (9)
O1BB0.0290 (11)0.0546 (14)0.0479 (13)0.0164 (10)0.0077 (9)0.0157 (11)
O2BB0.0315 (10)0.0336 (11)0.0275 (10)0.0088 (8)0.0062 (8)0.0028 (8)
O3BB0.087 (2)0.0821 (19)0.0494 (15)0.0294 (16)0.0330 (14)0.0439 (14)
O4BB0.0337 (10)0.0291 (10)0.0319 (10)0.0145 (8)0.0076 (8)0.0063 (8)
O5BB0.0499 (14)0.0610 (16)0.0465 (14)0.0207 (12)0.0164 (12)0.0119 (12)
O6BB0.0511 (13)0.0307 (11)0.0638 (15)0.0024 (10)0.0386 (12)0.0097 (10)
O1CC0.0351 (12)0.0636 (15)0.0419 (12)0.0053 (11)0.0203 (10)0.0091 (11)
O2CC0.0776 (17)0.0440 (13)0.0517 (14)0.0355 (13)0.0252 (13)0.0257 (11)
O3CC0.0377 (12)0.0446 (12)0.0367 (12)0.0036 (10)0.0126 (9)0.0084 (10)
O4CC0.0494 (14)0.0830 (19)0.0551 (15)0.0415 (14)0.0127 (12)0.0161 (14)
O5CC0.0820 (18)0.0560 (14)0.0363 (13)0.0371 (13)0.0344 (12)0.0173 (11)
O6CC0.0839 (19)0.0313 (12)0.091 (2)0.0029 (12)0.0615 (17)0.0114 (13)
S1A0.0273 (3)0.0252 (3)0.0281 (3)0.0058 (2)0.0064 (3)0.0108 (3)
S2A0.0391 (4)0.0227 (3)0.0208 (3)0.0012 (3)0.0065 (3)0.0065 (2)
S1B0.0288 (3)0.0207 (3)0.0319 (3)0.0055 (2)0.0148 (3)0.0087 (2)
S2B0.0285 (3)0.0192 (3)0.0212 (3)0.0075 (2)0.0091 (2)0.0067 (2)
S1C0.0247 (3)0.0247 (3)0.0229 (3)0.0079 (2)0.0046 (2)0.0033 (2)
C06A0.068 (7)0.061 (4)0.045 (6)0.044 (6)0.034 (5)0.030 (4)
O06A0.147 (9)0.095 (4)0.069 (5)0.101 (6)0.063 (5)0.054 (4)
O6AA0.147 (9)0.095 (4)0.069 (5)0.101 (6)0.063 (5)0.054 (4)
C6AA0.068 (7)0.061 (4)0.045 (6)0.044 (6)0.034 (5)0.030 (4)
Geometric parameters (Å, º) top
C100—C1011.3900C6B—C7B1.361 (5)
C100—C1051.3900C7B—C8B1.419 (4)
C100—S2C1.779 (7)C8B—C9B1.413 (4)
C101—C1021.3900C9B—C10B1.369 (4)
C102—C1031.3900C11B—C20B1.367 (4)
C103—C1041.3900C11B—C12B1.416 (4)
C103—C1061.437 (3)C11B—S2B1.796 (3)
C104—C1051.3900C12B—C13B1.364 (4)
C104—C1091.411 (3)C13B—C14B1.417 (4)
S2C—Fe1C2.208 (8)C14B—C19B1.430 (4)
S2C—Fe2C2.350 (7)C14B—C15B1.430 (4)
C106—C1071.358 (3)C15B—C16B1.367 (4)
C107—C1081.406 (3)C16B—C17B1.397 (4)
C108—C1091.374 (3)C17B—C18B1.360 (4)
C200—C2011.3900C18B—C19B1.409 (4)
C200—C2051.3900C19B—C20B1.422 (4)
C200—S2CC1.784 (8)C1BB—O1BB1.139 (3)
C201—C2021.3900C1BB—Fe1B1.817 (3)
C202—C2031.3900C2BB—O2BB1.140 (3)
C202—C2061.408 (3)C2BB—Fe1B1.792 (3)
C203—C2041.3900C3BB—O3BB1.138 (4)
C203—C2091.436 (3)C3BB—Fe1B1.787 (3)
C204—C2051.3900C4BB—O4BB1.141 (3)
S2CC—Fe2C2.172 (8)C4BB—Fe2B1.790 (3)
S2CC—Fe1C2.322 (8)C5BB—O5BB1.136 (4)
C206—C2071.373 (3)C5BB—Fe2B1.813 (3)
C207—C2081.403 (3)C6BB—O6BB1.139 (3)
C208—C2091.358 (3)C6BB—Fe2B1.797 (3)
C1A—C10A1.365 (4)C1C—C2C1.367 (4)
C1A—C2A1.416 (4)C1C—C10C1.418 (3)
C1A—S1A1.792 (3)C1C—S1C1.781 (3)
C2A—C3A1.369 (4)C2C—C3C1.423 (3)
C3A—C4A1.407 (4)C3C—C4C1.413 (4)
C4A—C5A1.421 (4)C3C—C8C1.416 (3)
C4A—C9A1.432 (4)C4C—C5C1.373 (4)
C5A—C6A1.351 (5)C5C—C6C1.402 (4)
C6A—C7A1.407 (5)C6C—C7C1.365 (4)
C7A—C8A1.371 (4)C7C—C8C1.416 (4)
C8A—C9A1.410 (4)C8C—C9C1.415 (4)
C9A—C10A1.418 (4)C9C—C10C1.362 (4)
C11A—C20A1.336 (4)C1CC—O1CC1.133 (3)
C11A—C12A1.432 (4)C1CC—Fe1C1.814 (3)
C11A—S2A1.781 (3)C2CC—O2CC1.150 (3)
C12A—C13A1.370 (4)C2CC—Fe1C1.784 (3)
C13A—C14A1.396 (4)C3CC—O3CC1.143 (3)
C14A—C19A1.400 (4)C3CC—Fe1C1.792 (3)
C14A—C15A1.467 (4)C4CC—O4CC1.139 (4)
C15A—C16A1.345 (5)C4CC—Fe2C1.790 (3)
C16A—C17A1.413 (5)C5CC—O5CC1.138 (4)
C17A—C18A1.375 (5)C5CC—Fe2C1.793 (3)
C18A—C19A1.376 (5)C6CC—O6CC1.130 (4)
C19A—C20A1.463 (4)C6CC—Fe2C1.824 (3)
C1AA—O1AA1.136 (3)Fe1A—S1A2.2706 (7)
C1AA—Fe1A1.798 (3)Fe1A—Fe2A2.5019 (5)
C2AA—O2AA1.132 (3)Fe2A—C06A1.74 (3)
C2AA—Fe1A1.811 (3)Fe2A—C6AA1.850 (12)
C3AA—O3AA1.134 (3)Fe2A—S2A2.2658 (8)
C3AA—Fe1A1.798 (3)Fe1B—S2B2.2588 (7)
C4AA—O4AA1.139 (4)Fe1B—S1B2.2637 (7)
C4AA—Fe2A1.791 (4)Fe1A—S2A2.2634 (7)
C5AA—O5AA1.141 (4)Fe2A—S1A2.2702 (8)
C5AA—Fe2A1.794 (3)Fe1B—Fe2B2.5051 (5)
C1B—C2B1.366 (4)Fe2B—S2B2.2632 (7)
C1B—C10B1.416 (4)Fe2B—S1B2.2758 (7)
C1B—S1B1.792 (3)Fe1C—S1C2.2827 (7)
C2B—C3B1.420 (4)Fe1C—Fe2C2.4965 (5)
C3B—C4B1.417 (4)Fe2C—S1C2.2668 (7)
C3B—C8B1.424 (4)C06A—O06A1.14 (4)
C4B—C5B1.381 (4)O6AA—C6AA1.133 (15)
C5B—C6B1.398 (5)
S1A—Fe1A—Fe2A56.56 (2)C4C—C5C—C6C120.7 (3)
S1A—Fe2A—Fe1A56.57 (2)C7C—C6C—C5C120.2 (3)
S2A—Fe2A—Fe1A56.42 (2)C6C—C7C—C8C120.6 (3)
S2A—Fe1A—Fe2A56.51 (2)C9C—C8C—C3C118.7 (2)
Fe2A—S1A—Fe1A66.87 (2)C9C—C8C—C7C122.0 (2)
Fe1A—S2A—Fe2A67.06 (2)C3C—C8C—C7C119.3 (2)
S2A—Fe1A—S1A78.90 (3)C10C—C9C—C8C121.1 (2)
S2A—Fe2A—S1A78.86 (3)C9C—C10C—C1C120.5 (2)
C101—C100—C105120.0O1CC—C1CC—Fe1C177.0 (3)
C101—C100—S2C121.1 (3)O2CC—C2CC—Fe1C178.6 (3)
C105—C100—S2C118.9 (3)O3CC—C3CC—Fe1C175.8 (3)
C102—C101—C100120.0O4CC—C4CC—Fe2C175.2 (3)
C103—C102—C101120.0O5CC—C5CC—Fe2C177.7 (3)
C102—C103—C104120.0O6CC—C6CC—Fe2C178.9 (3)
C102—C103—C106120.6 (3)C1AA—Fe1A—C3AA89.71 (12)
C104—C103—C106119.4 (3)C1AA—Fe1A—C2AA100.29 (13)
C105—C104—C103120.0C3AA—Fe1A—C2AA97.06 (12)
C105—C104—C109121.2 (3)C1AA—Fe1A—S2A156.97 (10)
C103—C104—C109118.6 (3)C3AA—Fe1A—S2A95.17 (9)
C104—C105—C100120.0C2AA—Fe1A—S2A101.42 (9)
C100—S2C—Fe1C115.3 (3)C1AA—Fe1A—S1A87.29 (9)
C100—S2C—Fe2C118.2 (4)C3AA—Fe1A—S1A155.27 (9)
Fe1C—S2C—Fe2C66.3 (2)C2AA—Fe1A—S1A107.63 (9)
C107—C106—C103120.0 (5)S2A—Fe1A—S1A78.90 (3)
C106—C107—C108120.9 (6)C1AA—Fe1A—Fe2A100.48 (9)
C109—C108—C107119.2 (5)C3AA—Fe1A—Fe2A100.06 (9)
C108—C109—C104121.6 (4)C2AA—Fe1A—Fe2A153.02 (8)
C201—C200—C205120.0C06A—Fe2A—C4AA106.3 (10)
C201—C200—S2CC124.0 (3)C06A—Fe2A—C5AA92.4 (9)
C205—C200—S2CC115.8 (3)C4AA—Fe2A—C5AA92.67 (14)
C200—C201—C202120.0C4AA—Fe2A—C6AA93.9 (5)
C203—C202—C201120.0C5AA—Fe2A—C6AA101.2 (4)
C203—C202—C206118.6 (4)C06A—Fe2A—S2A91.9 (10)
C201—C202—C206121.4 (4)C4AA—Fe2A—S2A160.08 (12)
C202—C203—C204120.0C5AA—Fe2A—S2A94.47 (10)
C202—C203—C209119.2 (5)C6AA—Fe2A—S2A102.9 (5)
C204—C203—C209120.6 (4)C06A—Fe2A—S1A112.5 (10)
C203—C204—C205120.0C4AA—Fe2A—S1A86.68 (11)
C204—C205—C200120.0C5AA—Fe2A—S1A154.25 (10)
C200—S2CC—Fe2C112.1 (4)C6AA—Fe2A—S1A104.5 (4)
C200—S2CC—Fe1C117.6 (3)C06A—Fe2A—Fe1A146.9 (11)
Fe2C—S2CC—Fe1C67.4 (3)C4AA—Fe2A—Fe1A104.08 (12)
C207—C206—C202121.6 (6)C5AA—Fe2A—Fe1A98.94 (10)
C206—C207—C208119.7 (8)C6AA—Fe2A—Fe1A152.2 (4)
C209—C208—C207120.2 (8)C3BB—Fe1B—C2BB90.00 (13)
C208—C209—C203120.5 (7)C3BB—Fe1B—C1BB99.22 (13)
C10A—C1A—C2A120.5 (2)C2BB—Fe1B—C1BB100.14 (12)
C10A—C1A—S1A120.9 (2)C3BB—Fe1B—S2B160.37 (11)
C2A—C1A—S1A118.3 (2)C2BB—Fe1B—S2B95.04 (8)
C3A—C2A—C1A120.2 (3)C1BB—Fe1B—S2B98.54 (9)
C2A—C3A—C4A121.0 (3)C3BB—Fe1B—S1B85.87 (11)
C3A—C4A—C5A122.8 (3)C2BB—Fe1B—S1B149.73 (8)
C3A—C4A—C9A118.8 (2)C1BB—Fe1B—S1B110.13 (9)
C5A—C4A—C9A118.3 (3)S2B—Fe1B—S1B80.22 (3)
C6A—C5A—C4A120.9 (3)C3BB—Fe1B—Fe2B104.22 (10)
C5A—C6A—C7A121.0 (3)C2BB—Fe1B—Fe2B95.65 (8)
C8A—C7A—C6A119.9 (3)C1BB—Fe1B—Fe2B151.63 (9)
C7A—C8A—C9A120.9 (3)S2B—Fe1B—Fe2B56.44 (2)
C8A—C9A—C10A122.1 (3)S1B—Fe1B—Fe2B56.74 (2)
C8A—C9A—C4A118.9 (3)C4BB—Fe2B—C6BB88.91 (12)
C10A—C9A—C4A119.0 (2)C4BB—Fe2B—C5BB100.78 (12)
C1A—C10A—C9A120.5 (3)C6BB—Fe2B—C5BB99.92 (14)
C20A—C11A—C12A121.1 (3)C4BB—Fe2B—S2B92.38 (8)
C20A—C11A—S2A119.4 (2)C6BB—Fe2B—S2B156.23 (10)
C12A—C11A—S2A119.3 (2)C5BB—Fe2B—S2B103.14 (10)
C13A—C12A—C11A119.3 (3)C4BB—Fe2B—S1B158.22 (8)
C12A—C13A—C14A120.2 (3)C6BB—Fe2B—S1B90.27 (9)
C13A—C14A—C19A122.1 (3)C5BB—Fe2B—S1B100.80 (10)
C13A—C14A—C15A121.0 (3)S2B—Fe2B—S1B79.87 (2)
C19A—C14A—C15A116.9 (3)C4BB—Fe2B—Fe1B102.52 (8)
C16A—C15A—C14A120.7 (3)C6BB—Fe2B—Fe1B100.30 (10)
C15A—C16A—C17A119.7 (3)C5BB—Fe2B—Fe1B149.26 (9)
C18A—C17A—C16A121.4 (3)S2B—Fe2B—Fe1B56.275 (19)
C17A—C18A—C19A119.5 (3)S1B—Fe2B—Fe1B56.28 (2)
C18A—C19A—C14A121.9 (3)C2CC—Fe1C—C3CC89.80 (13)
C18A—C19A—C20A121.8 (3)C2CC—Fe1C—C1CC98.35 (13)
C14A—C19A—C20A116.2 (3)C3CC—Fe1C—C1CC103.22 (12)
C11A—C20A—C19A121.1 (3)C2CC—Fe1C—S2C166.68 (17)
O1AA—C1AA—Fe1A177.7 (3)C3CC—Fe1C—S2C94.7 (2)
O2AA—C2AA—Fe1A177.8 (2)C1CC—Fe1C—S2C92.8 (2)
O3AA—C3AA—Fe1A177.6 (3)C2CC—Fe1C—S1C86.77 (9)
O4AA—C4AA—Fe2A178.0 (3)C3CC—Fe1C—S1C147.35 (9)
O5AA—C5AA—Fe2A179.5 (3)C1CC—Fe1C—S1C109.41 (9)
C2B—C1B—C10B120.5 (2)S2C—Fe1C—S1C82.66 (13)
C2B—C1B—S1B122.3 (2)C2CC—Fe1C—S2CC159.06 (17)
C10B—C1B—S1B116.9 (2)C3CC—Fe1C—S2CC99.8 (2)
C1B—C2B—C3B120.7 (3)C1CC—Fe1C—S2CC97.5 (2)
C4B—C3B—C2B121.8 (3)S1C—Fe1C—S2CC75.07 (14)
C4B—C3B—C8B119.4 (3)C2CC—Fe1C—Fe2C107.66 (10)
C2B—C3B—C8B118.8 (3)C3CC—Fe1C—Fe2C94.20 (9)
C5B—C4B—C3B119.9 (3)C1CC—Fe1C—Fe2C148.68 (9)
C4B—C5B—C6B120.6 (3)S2C—Fe1C—Fe2C59.57 (16)
C7B—C6B—C5B120.7 (3)S1C—Fe1C—Fe2C56.41 (2)
C6B—C7B—C8B120.9 (3)S2CC—Fe1C—Fe2C53.44 (18)
C9B—C8B—C7B122.3 (3)C4CC—Fe2C—C5CC93.40 (13)
C9B—C8B—C3B119.2 (2)C4CC—Fe2C—C6CC102.03 (15)
C7B—C8B—C3B118.5 (3)C5CC—Fe2C—C6CC96.09 (14)
C10B—C9B—C8B120.8 (3)C4CC—Fe2C—S2CC154.0 (2)
C9B—C10B—C1B120.1 (3)C5CC—Fe2C—S2CC93.2 (2)
C20B—C11B—C12B120.4 (2)C6CC—Fe2C—S2CC102.2 (2)
C20B—C11B—S2B120.2 (2)C4CC—Fe2C—S1C86.76 (10)
C12B—C11B—S2B118.86 (19)C5CC—Fe2C—S1C159.28 (10)
C13B—C12B—C11B120.5 (2)C6CC—Fe2C—S1C104.15 (10)
C12B—C13B—C14B120.7 (2)S2CC—Fe2C—S1C78.4 (2)
C13B—C14B—C19B119.1 (2)C4CC—Fe2C—S2C148.57 (19)
C13B—C14B—C15B122.0 (3)C5CC—Fe2C—S2C89.5 (2)
C19B—C14B—C15B118.9 (2)C6CC—Fe2C—S2C108.77 (19)
C16B—C15B—C14B119.6 (3)S1C—Fe2C—S2C79.92 (19)
C15B—C16B—C17B120.7 (2)C4CC—Fe2C—Fe1C94.84 (11)
C18B—C17B—C16B121.6 (3)C5CC—Fe2C—Fe1C102.38 (10)
C17B—C18B—C19B120.0 (3)C6CC—Fe2C—Fe1C154.14 (9)
C18B—C19B—C20B122.3 (3)S2CC—Fe2C—Fe1C59.2 (2)
C18B—C19B—C14B119.1 (2)S1C—Fe2C—Fe1C57.02 (2)
C20B—C19B—C14B118.6 (2)S2C—Fe2C—Fe1C54.10 (17)
C11B—C20B—C19B120.7 (2)C1A—S1A—Fe2A112.71 (9)
O1BB—C1BB—Fe1B177.0 (3)C1A—S1A—Fe1A113.61 (9)
O2BB—C2BB—Fe1B175.9 (2)C11A—S2A—Fe1A114.22 (10)
O3BB—C3BB—Fe1B177.5 (3)C11A—S2A—Fe2A114.97 (10)
O4BB—C4BB—Fe2B177.9 (2)C1B—S1B—Fe1B115.10 (9)
O5BB—C5BB—Fe2B177.5 (3)C1B—S1B—Fe2B111.16 (9)
O6BB—C6BB—Fe2B176.6 (2)Fe1B—S1B—Fe2B66.99 (2)
C2C—C1C—C10C119.9 (2)C11B—S2B—Fe1B112.34 (9)
C2C—C1C—S1C123.60 (19)C11B—S2B—Fe2B115.56 (9)
C10C—C1C—S1C116.36 (19)Fe1B—S2B—Fe2B67.28 (2)
C1C—C2C—C3C120.6 (2)C1C—S1C—Fe2C114.74 (9)
C4C—C3C—C8C118.8 (2)C1C—S1C—Fe1C111.61 (9)
C4C—C3C—C2C121.9 (2)Fe2C—S1C—Fe1C66.56 (2)
C8C—C3C—C2C119.2 (2)O06A—C06A—Fe2A178 (3)
C5C—C4C—C3C120.4 (3)O6AA—C6AA—Fe2A177.0 (10)
C105—C100—C101—C1020.0C12A—C11A—C20A—C19A2.2 (4)
S2C—C100—C101—C102178.7 (4)S2A—C11A—C20A—C19A176.4 (2)
C100—C101—C102—C1030.0C18A—C19A—C20A—C11A178.2 (3)
C101—C102—C103—C1040.0C14A—C19A—C20A—C11A0.2 (4)
C101—C102—C103—C106177.9 (4)C10B—C1B—C2B—C3B0.3 (4)
C102—C103—C104—C1050.0S1B—C1B—C2B—C3B174.81 (19)
C106—C103—C104—C105177.9 (4)C1B—C2B—C3B—C4B179.7 (2)
C102—C103—C104—C109175.8 (4)C1B—C2B—C3B—C8B0.3 (4)
C106—C103—C104—C1096.3 (4)C2B—C3B—C4B—C5B179.8 (2)
C103—C104—C105—C1000.0C8B—C3B—C4B—C5B0.2 (4)
C109—C104—C105—C100175.7 (4)C3B—C4B—C5B—C6B0.1 (4)
C101—C100—C105—C1040.0C4B—C5B—C6B—C7B0.4 (4)
S2C—C100—C105—C104178.7 (4)C5B—C6B—C7B—C8B0.7 (4)
C101—C100—S2C—Fe1C31.5 (5)C6B—C7B—C8B—C9B179.1 (3)
C105—C100—S2C—Fe1C149.8 (3)C6B—C7B—C8B—C3B0.5 (4)
C101—C100—S2C—Fe2C107.0 (3)C4B—C3B—C8B—C9B179.6 (2)
C105—C100—S2C—Fe2C74.3 (4)C2B—C3B—C8B—C9B0.4 (4)
C102—C103—C106—C107178.9 (7)C4B—C3B—C8B—C7B0.1 (4)
C104—C103—C106—C1073.3 (9)C2B—C3B—C8B—C7B179.9 (2)
C103—C106—C107—C1080.8 (14)C7B—C8B—C9B—C10B179.5 (3)
C106—C107—C108—C1091.6 (13)C3B—C8B—C9B—C10B0.1 (4)
C107—C108—C109—C1041.6 (9)C8B—C9B—C10B—C1B0.7 (4)
C105—C104—C109—C108178.6 (4)C2B—C1B—C10B—C9B0.8 (4)
C103—C104—C109—C1085.6 (6)S1B—C1B—C10B—C9B175.6 (2)
C205—C200—C201—C2020.0C20B—C11B—C12B—C13B0.1 (4)
S2CC—C200—C201—C202175.8 (5)S2B—C11B—C12B—C13B171.82 (19)
C200—C201—C202—C2030.0C11B—C12B—C13B—C14B0.0 (4)
C200—C201—C202—C206179.8 (5)C12B—C13B—C14B—C19B0.7 (4)
C201—C202—C203—C2040.0C12B—C13B—C14B—C15B178.5 (2)
C206—C202—C203—C204179.8 (5)C13B—C14B—C15B—C16B178.6 (2)
C201—C202—C203—C209176.1 (5)C19B—C14B—C15B—C16B0.5 (4)
C206—C202—C203—C2094.1 (5)C14B—C15B—C16B—C17B0.6 (4)
C202—C203—C204—C2050.0C15B—C16B—C17B—C18B1.5 (4)
C209—C203—C204—C205176.1 (5)C16B—C17B—C18B—C19B1.1 (4)
C203—C204—C205—C2000.0C17B—C18B—C19B—C20B177.1 (3)
C201—C200—C205—C2040.0C17B—C18B—C19B—C14B0.1 (4)
S2CC—C200—C205—C204176.1 (5)C13B—C14B—C19B—C18B178.3 (2)
C201—C200—S2CC—Fe2C107.3 (3)C15B—C14B—C19B—C18B0.9 (3)
C205—C200—S2CC—Fe2C76.8 (4)C13B—C14B—C19B—C20B1.2 (3)
C201—C200—S2CC—Fe1C32.1 (6)C15B—C14B—C19B—C20B178.0 (2)
C205—C200—S2CC—Fe1C151.9 (3)C12B—C11B—C20B—C19B0.5 (4)
C203—C202—C206—C2071.8 (9)S2B—C11B—C20B—C19B172.29 (19)
C201—C202—C206—C207178.4 (6)C18B—C19B—C20B—C11B178.1 (2)
C202—C206—C207—C2081.2 (12)C14B—C19B—C20B—C11B1.1 (4)
C206—C207—C208—C2091.9 (15)C10C—C1C—C2C—C3C0.6 (4)
C207—C208—C209—C2030.4 (14)S1C—C1C—C2C—C3C176.6 (2)
C202—C203—C209—C2083.5 (9)C1C—C2C—C3C—C4C177.9 (3)
C204—C203—C209—C208179.5 (7)C1C—C2C—C3C—C8C1.5 (4)
C10A—C1A—C2A—C3A0.8 (4)C8C—C3C—C4C—C5C0.4 (4)
S1A—C1A—C2A—C3A174.7 (2)C2C—C3C—C4C—C5C179.0 (3)
C1A—C2A—C3A—C4A1.3 (4)C3C—C4C—C5C—C6C0.9 (5)
C2A—C3A—C4A—C5A177.8 (3)C4C—C5C—C6C—C7C0.8 (5)
C2A—C3A—C4A—C9A1.1 (4)C5C—C6C—C7C—C8C0.1 (5)
C3A—C4A—C5A—C6A178.5 (3)C4C—C3C—C8C—C9C178.1 (3)
C9A—C4A—C5A—C6A0.4 (4)C2C—C3C—C8C—C9C1.3 (4)
C4A—C5A—C6A—C7A1.2 (5)C4C—C3C—C8C—C7C0.3 (4)
C5A—C6A—C7A—C8A0.7 (5)C2C—C3C—C8C—C7C179.7 (3)
C6A—C7A—C8A—C9A0.6 (5)C6C—C7C—C8C—C9C177.9 (3)
C7A—C8A—C9A—C10A177.9 (3)C6C—C7C—C8C—C3C0.4 (4)
C7A—C8A—C9A—C4A1.3 (4)C3C—C8C—C9C—C10C0.2 (4)
C3A—C4A—C9A—C8A179.7 (3)C7C—C8C—C9C—C10C178.5 (3)
C5A—C4A—C9A—C8A0.8 (4)C8C—C9C—C10C—C1C0.8 (4)
C3A—C4A—C9A—C10A0.5 (4)C2C—C1C—C10C—C9C0.6 (4)
C5A—C4A—C9A—C10A178.5 (2)S1C—C1C—C10C—C9C175.7 (2)
C2A—C1A—C10A—C9A0.2 (4)C10A—C1A—S1A—Fe2A53.3 (2)
S1A—C1A—C10A—C9A173.9 (2)C2A—C1A—S1A—Fe2A132.89 (19)
C8A—C9A—C10A—C1A179.3 (3)C10A—C1A—S1A—Fe1A126.9 (2)
C4A—C9A—C10A—C1A0.1 (4)C2A—C1A—S1A—Fe1A59.3 (2)
C20A—C11A—C12A—C13A2.3 (4)C20A—C11A—S2A—Fe1A55.3 (3)
S2A—C11A—C12A—C13A176.5 (2)C12A—C11A—S2A—Fe1A130.3 (2)
C11A—C12A—C13A—C14A0.4 (4)C20A—C11A—S2A—Fe2A130.1 (2)
C12A—C13A—C14A—C19A1.5 (4)C12A—C11A—S2A—Fe2A55.5 (2)
C12A—C13A—C14A—C15A178.4 (3)C2B—C1B—S1B—Fe1B37.9 (2)
C13A—C14A—C15A—C16A179.8 (3)C10B—C1B—S1B—Fe1B147.44 (17)
C19A—C14A—C15A—C16A0.3 (4)C2B—C1B—S1B—Fe2B111.5 (2)
C14A—C15A—C16A—C17A0.1 (5)C10B—C1B—S1B—Fe2B73.8 (2)
C15A—C16A—C17A—C18A0.6 (5)C20B—C11B—S2B—Fe1B137.82 (19)
C16A—C17A—C18A—C19A0.7 (5)C12B—C11B—S2B—Fe1B50.2 (2)
C17A—C18A—C19A—C14A0.4 (5)C20B—C11B—S2B—Fe2B63.3 (2)
C17A—C18A—C19A—C20A178.7 (3)C12B—C11B—S2B—Fe2B124.80 (18)
C13A—C14A—C19A—C18A179.9 (3)C2C—C1C—S1C—Fe2C31.9 (3)
C15A—C14A—C19A—C18A0.1 (4)C10C—C1C—S1C—Fe2C151.96 (17)
C13A—C14A—C19A—C20A1.7 (4)C2C—C1C—S1C—Fe1C105.1 (2)
C15A—C14A—C19A—C20A178.3 (2)C10C—C1C—S1C—Fe1C78.7 (2)
 

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