Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229618000712/fn3252sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229618000712/fn3252Isup2.hkl | |
Portable Document Format (PDF) file https://doi.org/10.1107/S2053229618000712/fn3252sup3.pdf | |
Portable Document Format (PDF) file https://doi.org/10.1107/S2053229618000712/fn3252sup3.pdf |
CCDC reference: 1545846
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).
[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) Å3 | 0.28 × 0.21 × 0.21 mm |
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 on F2 | 10 restraints |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.043 | H-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 reflections | Δρmax = 1.15 e Å−3 |
1056 parameters | Δρmin = −0.73 e Å−3 |
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. |
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) |
U11 | U22 | U33 | U12 | U13 | U23 | |
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) |
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) |