Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229619005849/fn3305sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229619005849/fn3305Isup2.hkl |
CCDC reference: 1906085
Data collection: APEX3 (Bruker, 2015); cell refinement: APEX3 (Bruker, 2015); data reduction: SAINT (Bruker, 2015); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2013 (Sheldrick, 2015); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: SHELXL2013 (Sheldrick, 2015).
[Fe(C44H28N4)(C5H5NO)][SbF6]·2CH2Cl2 | Z = 4 |
Mr = 1169.25 | F(000) = 2340 |
Triclinic, P1 | Dx = 1.642 Mg m−3 |
a = 15.3886 (4) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 15.9246 (4) Å | Cell parameters from 599 reflections |
c = 20.2111 (5) Å | θ = 2.4–29.9° |
α = 97.8276 (13)° | µ = 1.17 mm−1 |
β = 105.1730 (13)° | T = 100 K |
γ = 90.3499 (13)° | Tablet, purple |
V = 4731.2 (2) Å3 | 0.29 × 0.13 × 0.10 mm |
Bruker–Nonius X8 Kappa APEXII diffractometer | 32919 independent reflections |
Radiation source: fine-focus sealed tube | 25859 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.045 |
Detector resolution: 8.3333 pixels mm-1 | θmax = 32.0°, θmin = 1.1° |
phi and ω scans | h = −22→22 |
Absorption correction: multi-scan (SADABS; Krause et al., 2015) | k = −23→23 |
Tmin = 0.74, Tmax = 0.89 | l = −30→30 |
245803 measured reflections |
Refinement on F2 | 216 restraints |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.036 | H-atom parameters constrained |
wR(F2) = 0.092 | w = 1/[σ2(Fo2) + (0.040P)2 + 5.1106P] where P = (Fo2 + 2Fc2)/3 |
S = 1.03 | (Δ/σ)max = 0.002 |
32919 reflections | Δρmax = 1.84 e Å−3 |
1352 parameters | Δρmin = −1.71 e Å−3 |
Experimental. small amount of icing observed on frames after experiment complete. |
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. The rings of Pyridine N-O ligands are disordered over two positions by a 180 degree rotation about the Fe-O bond. Part 2 ring of molecule 1 instersects the Part 1 pyridine of molecule 2. RIGU instructions employed to stabilize rings. A representative crystal of (1) was mounted on a MiTeGen mount and cooled to 100 K. X-ray intensity data were measured on a Bruker–Nonius X8 Kappa APEX II system equipped with a graphite monochromator and a MoKα fine-focus sealed tube (λ = 0.71073 Å), and using APEX3 software package. Preliminary unit cell dimensions were determined from a least-squares fit of the reflections. Frames were integrated with the Bruker SAINT software package using a narrow-frame algorithm. Data were corrected for absorption effects using the multi-scan method (SADABS, Krause, et al., 2015). Structures were solved using direct methods and refined using the Bruker XL 2013 software package (Sheldrick, 2008) using full-matrix least-squares refinement on F2. All non-hydrogen atoms were identified in the original solution, or located from the difference map from refinement results. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Fe1 | 0.14447 (2) | 0.54587 (2) | 0.12731 (2) | 0.01053 (5) | |
O1 | 0.20076 (9) | 0.64605 (9) | 0.19130 (7) | 0.0173 (3) | |
N1 | 0.25348 (10) | 0.50086 (10) | 0.09712 (8) | 0.0120 (3) | |
N2 | 0.16283 (10) | 0.45821 (10) | 0.19334 (8) | 0.0114 (3) | |
N3 | 0.01880 (10) | 0.56064 (9) | 0.13966 (8) | 0.0108 (3) | |
N4 | 0.10252 (10) | 0.59030 (9) | 0.03486 (8) | 0.0111 (3) | |
C1 | 0.28576 (12) | 0.52658 (11) | 0.04502 (9) | 0.0128 (3) | |
C2 | 0.37914 (13) | 0.50714 (13) | 0.05581 (10) | 0.0167 (4) | |
H2 | 0.4173 | 0.5193 | 0.0279 | 0.02* | |
C3 | 0.40268 (13) | 0.46811 (13) | 0.11331 (11) | 0.0174 (4) | |
H3 | 0.4606 | 0.4488 | 0.1336 | 0.021* | |
C4 | 0.32363 (12) | 0.46145 (11) | 0.13770 (10) | 0.0135 (3) | |
C5 | 0.31642 (12) | 0.41601 (11) | 0.19060 (9) | 0.0129 (3) | |
C6 | 0.23711 (12) | 0.40961 (11) | 0.21163 (9) | 0.0129 (3) | |
C7 | 0.22287 (13) | 0.35328 (12) | 0.25775 (10) | 0.0156 (3) | |
H7 | 0.2628 | 0.3121 | 0.2765 | 0.019* | |
C8 | 0.14158 (13) | 0.36997 (12) | 0.26957 (10) | 0.0150 (3) | |
H8 | 0.1137 | 0.3423 | 0.2979 | 0.018* | |
C9 | 0.10517 (12) | 0.43721 (11) | 0.23136 (9) | 0.0119 (3) | |
C10 | 0.02623 (12) | 0.47788 (11) | 0.23583 (9) | 0.0117 (3) | |
C11 | −0.01136 (12) | 0.53898 (11) | 0.19416 (9) | 0.0120 (3) | |
C12 | −0.08764 (13) | 0.58707 (12) | 0.20054 (10) | 0.0147 (3) | |
H12 | −0.1201 | 0.5847 | 0.2343 | 0.018* | |
C13 | −0.10507 (13) | 0.63666 (12) | 0.14942 (10) | 0.0147 (3) | |
H13 | −0.1517 | 0.6758 | 0.141 | 0.018* | |
C14 | −0.03997 (12) | 0.61906 (11) | 0.11049 (9) | 0.0116 (3) | |
C15 | −0.03854 (12) | 0.65311 (11) | 0.05058 (9) | 0.0119 (3) | |
C16 | 0.02504 (12) | 0.63288 (11) | 0.01282 (9) | 0.0115 (3) | |
C17 | 0.01863 (13) | 0.65545 (12) | −0.05472 (9) | 0.0140 (3) | |
H17 | −0.029 | 0.684 | −0.0816 | 0.017* | |
C18 | 0.09350 (13) | 0.62817 (12) | −0.07274 (9) | 0.0135 (3) | |
H18 | 0.1077 | 0.6333 | −0.115 | 0.016* | |
C19 | 0.14754 (12) | 0.59006 (11) | −0.01608 (9) | 0.0117 (3) | |
C20 | 0.23503 (12) | 0.56313 (11) | −0.01118 (9) | 0.0119 (3) | |
C21 | 0.39566 (12) | 0.37116 (12) | 0.22703 (10) | 0.0143 (3) | |
C22 | 0.43710 (13) | 0.30942 (12) | 0.19115 (10) | 0.0169 (4) | |
H22 | 0.4153 | 0.2961 | 0.1423 | 0.02* | |
C23 | 0.51002 (13) | 0.26723 (13) | 0.22639 (11) | 0.0195 (4) | |
H23 | 0.5377 | 0.2254 | 0.2015 | 0.023* | |
C24 | 0.54212 (14) | 0.28617 (14) | 0.29759 (12) | 0.0229 (4) | |
H24 | 0.5922 | 0.2577 | 0.3215 | 0.027* | |
C25 | 0.50127 (15) | 0.34675 (15) | 0.33411 (11) | 0.0239 (4) | |
H25 | 0.5229 | 0.3592 | 0.3831 | 0.029* | |
C26 | 0.42853 (14) | 0.38923 (13) | 0.29893 (10) | 0.0195 (4) | |
H26 | 0.401 | 0.4309 | 0.3241 | 0.023* | |
C27 | −0.01768 (12) | 0.45632 (12) | 0.28938 (9) | 0.0133 (3) | |
C28 | 0.03329 (14) | 0.46352 (13) | 0.35845 (10) | 0.0185 (4) | |
H28 | 0.0944 | 0.4837 | 0.3708 | 0.022* | |
C29 | −0.00507 (16) | 0.44125 (15) | 0.40941 (11) | 0.0239 (4) | |
H29 | 0.0301 | 0.4458 | 0.4561 | 0.029* | |
C30 | −0.09458 (16) | 0.41247 (15) | 0.39175 (12) | 0.0251 (4) | |
H30 | −0.1207 | 0.3972 | 0.4264 | 0.03* | |
C31 | −0.14590 (15) | 0.40593 (14) | 0.32364 (12) | 0.0224 (4) | |
H31 | −0.2073 | 0.3866 | 0.3117 | 0.027* | |
C32 | −0.10775 (13) | 0.42762 (12) | 0.27244 (10) | 0.0163 (3) | |
H32 | −0.1433 | 0.4228 | 0.2258 | 0.02* | |
C33 | −0.10731 (12) | 0.71463 (12) | 0.02448 (9) | 0.0133 (3) | |
C34 | −0.19943 (13) | 0.69224 (13) | 0.00593 (10) | 0.0175 (4) | |
H34 | −0.2192 | 0.637 | 0.0101 | 0.021* | |
C35 | −0.26196 (15) | 0.75071 (16) | −0.01862 (11) | 0.0250 (4) | |
H35 | −0.3245 | 0.7352 | −0.031 | 0.03* | |
C36 | −0.23441 (17) | 0.83121 (16) | −0.02521 (12) | 0.0303 (5) | |
H36 | −0.2778 | 0.8707 | −0.0422 | 0.036* | |
C37 | −0.14311 (17) | 0.85423 (14) | −0.00698 (12) | 0.0274 (5) | |
H37 | −0.1239 | 0.9095 | −0.0113 | 0.033* | |
C38 | −0.07960 (15) | 0.79592 (13) | 0.01776 (11) | 0.0193 (4) | |
H38 | −0.0172 | 0.8117 | 0.0301 | 0.023* | |
C39 | 0.27662 (12) | 0.57359 (12) | −0.06859 (9) | 0.0132 (3) | |
C40 | 0.28561 (13) | 0.65322 (13) | −0.08831 (10) | 0.0171 (4) | |
H40 | 0.2657 | 0.7019 | −0.0646 | 0.021* | |
C41 | 0.32380 (14) | 0.66146 (14) | −0.14278 (11) | 0.0210 (4) | |
H41 | 0.3298 | 0.7158 | −0.156 | 0.025* | |
C42 | 0.35294 (14) | 0.59092 (15) | −0.17765 (10) | 0.0218 (4) | |
H42 | 0.3784 | 0.5967 | −0.2149 | 0.026* | |
C43 | 0.34485 (14) | 0.51177 (14) | −0.15799 (11) | 0.0205 (4) | |
H43 | 0.3654 | 0.4633 | −0.1815 | 0.025* | |
C44 | 0.30669 (13) | 0.50314 (13) | −0.10385 (10) | 0.0171 (4) | |
H44 | 0.3011 | 0.4487 | −0.0908 | 0.02* | |
N5 | 0.28886 (16) | 0.65775 (15) | 0.21558 (12) | 0.0145 (5) | 0.656 (2) |
C45 | 0.3326 (2) | 0.7004 (2) | 0.18039 (17) | 0.0223 (6) | 0.656 (2) |
H45 | 0.3007 | 0.7202 | 0.1389 | 0.027* | 0.656 (2) |
C46 | 0.4226 (7) | 0.7148 (7) | 0.2048 (5) | 0.033 (2) | 0.656 (2) |
H46 | 0.4541 | 0.7446 | 0.1798 | 0.04* | 0.656 (2) |
C47 | 0.4698 (3) | 0.6870 (3) | 0.2654 (2) | 0.0347 (9) | 0.656 (2) |
H47 | 0.5331 | 0.6974 | 0.2825 | 0.042* | 0.656 (2) |
C48 | 0.4217 (8) | 0.6431 (7) | 0.3009 (5) | 0.0304 (18) | 0.656 (2) |
H48 | 0.4522 | 0.6231 | 0.3427 | 0.036* | 0.656 (2) |
C49 | 0.3310 (2) | 0.6293 (2) | 0.27512 (16) | 0.0204 (6) | 0.656 (2) |
H49 | 0.2976 | 0.5999 | 0.2989 | 0.024* | 0.656 (2) |
N5A | 0.1576 (3) | 0.7005 (3) | 0.2227 (2) | 0.0174 (10) | 0.344 (2) |
C45A | 0.1470 (4) | 0.6852 (4) | 0.2841 (3) | 0.0215 (12) | 0.344 (2) |
H45A | 0.172 | 0.6369 | 0.3037 | 0.026* | 0.344 (2) |
C46A | 0.1001 (13) | 0.7400 (11) | 0.3175 (9) | 0.030 (3) | 0.344 (2) |
H46A | 0.0925 | 0.7302 | 0.3611 | 0.036* | 0.344 (2) |
C47A | 0.0634 (6) | 0.8096 (5) | 0.2889 (5) | 0.0341 (17) | 0.344 (2) |
H47A | 0.031 | 0.8482 | 0.3125 | 0.041* | 0.344 (2) |
C48A | 0.0743 (13) | 0.8226 (14) | 0.2251 (10) | 0.027 (3) | 0.344 (2) |
H48A | 0.0471 | 0.8689 | 0.2036 | 0.032* | 0.344 (2) |
C49A | 0.1246 (4) | 0.7684 (4) | 0.1932 (3) | 0.0229 (12) | 0.344 (2) |
H49A | 0.136 | 0.7787 | 0.151 | 0.028* | 0.344 (2) |
Fe2 | 0.36887 (2) | 0.94235 (2) | 0.36766 (2) | 0.01085 (5) | |
O2 | 0.31231 (9) | 0.83656 (9) | 0.31153 (7) | 0.0160 (3) | |
N6 | 0.25745 (10) | 0.99029 (9) | 0.39178 (8) | 0.0115 (3) | |
N7 | 0.40754 (10) | 0.90661 (9) | 0.46378 (8) | 0.0114 (3) | |
N8 | 0.49619 (10) | 0.92528 (10) | 0.36052 (8) | 0.0122 (3) | |
N9 | 0.35264 (10) | 1.02137 (10) | 0.29459 (8) | 0.0125 (3) | |
C50 | 0.18829 (12) | 1.02438 (11) | 0.34623 (9) | 0.0130 (3) | |
C51 | 0.10704 (13) | 1.01934 (12) | 0.36788 (10) | 0.0157 (3) | |
H51 | 0.0494 | 1.0365 | 0.3445 | 0.019* | |
C52 | 0.12778 (13) | 0.98541 (12) | 0.42807 (10) | 0.0156 (3) | |
H52 | 0.0875 | 0.975 | 0.4548 | 0.019* | |
C53 | 0.22175 (12) | 0.96828 (11) | 0.44352 (9) | 0.0121 (3) | |
C54 | 0.26997 (12) | 0.93543 (11) | 0.50272 (9) | 0.0119 (3) | |
C55 | 0.35871 (12) | 0.91063 (11) | 0.51260 (9) | 0.0123 (3) | |
C56 | 0.41090 (13) | 0.87939 (12) | 0.57355 (9) | 0.0147 (3) | |
H56 | 0.3937 | 0.8778 | 0.6152 | 0.018* | |
C57 | 0.48908 (13) | 0.85263 (12) | 0.56073 (9) | 0.0144 (3) | |
H57 | 0.5367 | 0.8284 | 0.5915 | 0.017* | |
C58 | 0.48610 (12) | 0.86784 (11) | 0.49162 (9) | 0.0122 (3) | |
C59 | 0.55259 (12) | 0.84444 (11) | 0.45782 (9) | 0.0125 (3) | |
C60 | 0.55591 (12) | 0.87117 (11) | 0.39542 (9) | 0.0129 (3) | |
C61 | 0.62516 (13) | 0.85209 (12) | 0.36079 (10) | 0.0165 (3) | |
H61 | 0.6726 | 0.8146 | 0.3731 | 0.02* | |
C62 | 0.61028 (13) | 0.89772 (12) | 0.30694 (10) | 0.0164 (3) | |
H62 | 0.646 | 0.8988 | 0.2752 | 0.02* | |
C63 | 0.53063 (12) | 0.94378 (12) | 0.30706 (9) | 0.0133 (3) | |
C64 | 0.49456 (12) | 0.99949 (12) | 0.26025 (9) | 0.0137 (3) | |
C65 | 0.41205 (12) | 1.03719 (12) | 0.25631 (9) | 0.0142 (3) | |
C66 | 0.37398 (13) | 1.09449 (13) | 0.20881 (10) | 0.0184 (4) | |
H66 | 0.402 | 1.1167 | 0.1778 | 0.022* | |
C67 | 0.29046 (13) | 1.11125 (13) | 0.21621 (10) | 0.0178 (4) | |
H67 | 0.249 | 1.1471 | 0.1912 | 0.021* | |
C68 | 0.27635 (13) | 1.06477 (12) | 0.26887 (9) | 0.0139 (3) | |
C69 | 0.19623 (12) | 1.06194 (12) | 0.28915 (9) | 0.0136 (3) | |
C70 | 0.22280 (12) | 0.92465 (12) | 0.55701 (9) | 0.0131 (3) | |
C71 | 0.18665 (13) | 0.99403 (12) | 0.58920 (10) | 0.0154 (3) | |
H71 | 0.1925 | 1.0487 | 0.5766 | 0.019* | |
C72 | 0.14228 (14) | 0.98374 (14) | 0.63943 (10) | 0.0198 (4) | |
H72 | 0.1176 | 1.0313 | 0.6607 | 0.024* | |
C73 | 0.13388 (14) | 0.90436 (15) | 0.65850 (11) | 0.0227 (4) | |
H73 | 0.1036 | 0.8974 | 0.6929 | 0.027* | |
C74 | 0.16980 (14) | 0.83505 (14) | 0.62725 (11) | 0.0217 (4) | |
H74 | 0.1642 | 0.7806 | 0.6404 | 0.026* | |
C75 | 0.21419 (14) | 0.84490 (12) | 0.57652 (10) | 0.0174 (4) | |
H75 | 0.2386 | 0.7972 | 0.5552 | 0.021* | |
C76 | 0.62270 (12) | 0.78798 (11) | 0.49097 (9) | 0.0129 (3) | |
C77 | 0.59660 (14) | 0.70959 (12) | 0.50531 (10) | 0.0178 (4) | |
H77 | 0.5345 | 0.6924 | 0.493 | 0.021* | |
C78 | 0.66075 (16) | 0.65665 (13) | 0.53748 (11) | 0.0229 (4) | |
H78 | 0.6424 | 0.6039 | 0.5476 | 0.028* | |
C79 | 0.75175 (16) | 0.68089 (15) | 0.55486 (11) | 0.0245 (4) | |
H79 | 0.7956 | 0.6446 | 0.5766 | 0.029* | |
C80 | 0.77823 (14) | 0.75793 (14) | 0.54039 (10) | 0.0220 (4) | |
H80 | 0.8405 | 0.7741 | 0.5518 | 0.026* | |
C81 | 0.71435 (13) | 0.81200 (12) | 0.50916 (10) | 0.0159 (3) | |
H81 | 0.7331 | 0.8653 | 0.5002 | 0.019* | |
C82 | 0.54859 (13) | 1.01940 (13) | 0.21218 (10) | 0.0161 (3) | |
C83 | 0.63032 (13) | 1.06617 (13) | 0.23772 (10) | 0.0168 (4) | |
H83 | 0.6523 | 1.0845 | 0.2861 | 0.02* | |
C84 | 0.68004 (14) | 1.08632 (14) | 0.19310 (11) | 0.0221 (4) | |
H84 | 0.7347 | 1.1196 | 0.211 | 0.026* | |
C85 | 0.65039 (16) | 1.05817 (17) | 0.12305 (12) | 0.0299 (5) | |
H85 | 0.6841 | 1.0722 | 0.0926 | 0.036* | |
C86 | 0.57076 (18) | 1.0092 (2) | 0.09750 (12) | 0.0357 (6) | |
H86 | 0.5509 | 0.9884 | 0.0494 | 0.043* | |
C87 | 0.51983 (16) | 0.99014 (17) | 0.14142 (11) | 0.0292 (5) | |
H87 | 0.4651 | 0.957 | 0.1232 | 0.035* | |
C88 | 0.11544 (12) | 1.10046 (12) | 0.24761 (10) | 0.0153 (3) | |
C89 | 0.08179 (14) | 1.07214 (14) | 0.17677 (11) | 0.0216 (4) | |
H89 | 0.1109 | 1.0287 | 0.1548 | 0.026* | |
C90 | 0.00604 (16) | 1.10721 (17) | 0.13842 (12) | 0.0291 (5) | |
H90 | −0.0164 | 1.0876 | 0.0903 | 0.035* | |
C91 | −0.03724 (15) | 1.17073 (16) | 0.16991 (13) | 0.0296 (5) | |
H91 | −0.0892 | 1.1944 | 0.1435 | 0.036* | |
C92 | −0.00426 (14) | 1.19944 (14) | 0.24012 (13) | 0.0254 (5) | |
H92 | −0.0337 | 1.2428 | 0.2619 | 0.03* | |
C93 | 0.07187 (14) | 1.16470 (13) | 0.27859 (11) | 0.0193 (4) | |
H93 | 0.0945 | 1.185 | 0.3266 | 0.023* | |
N10 | 0.22344 (16) | 0.82006 (15) | 0.29567 (13) | 0.0146 (5) | 0.656 (2) |
C98 | 0.1915 (2) | 0.7759 (2) | 0.33766 (16) | 0.0205 (6) | 0.656 (2) |
H98 | 0.2311 | 0.7582 | 0.3774 | 0.025* | 0.656 (2) |
C97 | 0.1002 (6) | 0.7575 (6) | 0.3213 (4) | 0.0264 (14) | 0.656 (2) |
H97 | 0.0763 | 0.7265 | 0.35 | 0.032* | 0.656 (2) |
C96 | 0.0431 (3) | 0.7835 (3) | 0.2636 (2) | 0.0307 (9) | 0.656 (2) |
H96 | −0.02 | 0.7714 | 0.2524 | 0.037* | 0.656 (2) |
C95 | 0.0805 (7) | 0.8280 (8) | 0.2223 (5) | 0.0281 (17) | 0.656 (2) |
H95 | 0.0426 | 0.8463 | 0.1822 | 0.034* | 0.656 (2) |
C94 | 0.1700 (2) | 0.8453 (2) | 0.23879 (16) | 0.0211 (6) | 0.656 (2) |
H94 | 0.1951 | 0.8753 | 0.2102 | 0.025* | 0.656 (2) |
N10A | 0.3603 (3) | 0.7753 (3) | 0.2911 (2) | 0.0173 (10) | 0.344 (2) |
C94A | 0.3864 (4) | 0.7132 (4) | 0.3302 (3) | 0.0227 (12) | 0.344 (2) |
H94A | 0.3718 | 0.7139 | 0.3731 | 0.027* | 0.344 (2) |
C95A | 0.4346 (14) | 0.6492 (12) | 0.3067 (9) | 0.030 (3) | 0.344 (2) |
H95A | 0.4536 | 0.6048 | 0.3335 | 0.036* | 0.344 (2) |
C96A | 0.4558 (6) | 0.6487 (5) | 0.2444 (4) | 0.0379 (18) | 0.344 (2) |
H96A | 0.4878 | 0.6036 | 0.2274 | 0.046* | 0.344 (2) |
C97A | 0.4294 (12) | 0.7152 (11) | 0.2070 (9) | 0.030 (3) | 0.344 (2) |
H97A | 0.4463 | 0.7177 | 0.1654 | 0.036* | 0.344 (2) |
C98A | 0.3794 (5) | 0.7765 (4) | 0.2300 (3) | 0.0274 (14) | 0.344 (2) |
H98A | 0.358 | 0.8203 | 0.2031 | 0.033* | 0.344 (2) |
Sb1 | 0.28354 (2) | 0.60196 (2) | 0.47659 (2) | 0.01861 (3) | |
F1 | 0.26538 (10) | 0.54696 (11) | 0.38544 (7) | 0.0370 (4) | |
F2 | 0.39542 (9) | 0.55346 (9) | 0.50223 (8) | 0.0308 (3) | |
F3 | 0.29729 (11) | 0.65692 (10) | 0.56687 (8) | 0.0382 (4) | |
F4 | 0.17299 (10) | 0.65368 (10) | 0.44912 (8) | 0.0355 (3) | |
F5 | 0.34014 (12) | 0.69446 (11) | 0.45405 (11) | 0.0527 (5) | |
F6 | 0.22420 (9) | 0.51018 (9) | 0.49712 (7) | 0.0281 (3) | |
Sb2 | 0.23713 (2) | 0.87979 (2) | 0.05047 (2) | 0.01521 (3) | |
F7 | 0.17191 (10) | 0.78651 (9) | 0.06270 (9) | 0.0358 (3) | |
F8 | 0.13181 (10) | 0.94118 (9) | 0.03581 (8) | 0.0348 (3) | |
F9 | 0.30405 (11) | 0.97239 (10) | 0.03885 (9) | 0.0407 (4) | |
F10 | 0.34073 (10) | 0.81603 (10) | 0.06639 (8) | 0.0366 (3) | |
F11 | 0.26299 (14) | 0.91621 (11) | 0.14537 (7) | 0.0492 (5) | |
F12 | 0.21274 (11) | 0.84176 (10) | −0.04426 (7) | 0.0357 (3) | |
Cl3S | 0.72970 (4) | 0.65575 (4) | 0.30648 (3) | 0.03069 (12) | |
Cl4S | 0.62792 (4) | 0.52402 (4) | 0.34590 (3) | 0.03157 (12) | |
C2S | 0.72153 (19) | 0.59572 (17) | 0.37236 (13) | 0.0338 (5) | |
H2SA | 0.7771 | 0.564 | 0.3857 | 0.041* | |
H2SB | 0.7169 | 0.6348 | 0.4137 | 0.041* | |
Cl5S | −0.04881 (5) | 0.65955 (6) | 0.42201 (4) | 0.0527 (2) | |
Cl6S | −0.04157 (6) | 0.84184 (6) | 0.46582 (7) | 0.0781 (4) | |
C3S | 0.00380 (19) | 0.74485 (17) | 0.48315 (15) | 0.0379 (6) | |
H3SA | −0.0012 | 0.7349 | 0.5293 | 0.045* | |
H3SB | 0.0687 | 0.7476 | 0.4849 | 0.045* | |
Cl1S | 0.50097 (5) | 0.80349 (5) | −0.02620 (4) | 0.03930 (14) | |
Cl2S | 0.58606 (5) | 0.72108 (6) | 0.09410 (4) | 0.05115 (19) | |
C1S | 0.49808 (19) | 0.71458 (19) | 0.01662 (16) | 0.0394 (6) | |
H1SA | 0.5035 | 0.6625 | −0.0146 | 0.047* | |
H1SB | 0.4393 | 0.7105 | 0.0276 | 0.047* | |
Cl7S | −0.20767 (5) | 0.81715 (4) | 0.22702 (3) | 0.03595 (14) | |
Cl8S | −0.12501 (5) | 0.95315 (4) | 0.17615 (4) | 0.03627 (13) | |
C4S | −0.2155 (2) | 0.87838 (18) | 0.15951 (16) | 0.0433 (7) | |
H4SA | −0.2175 | 0.8401 | 0.1162 | 0.052* | |
H4SB | −0.2726 | 0.9085 | 0.1523 | 0.052* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Fe1 | 0.00988 (11) | 0.01192 (11) | 0.01109 (11) | 0.00229 (9) | 0.00397 (9) | 0.00370 (9) |
O1 | 0.0160 (6) | 0.0157 (6) | 0.0179 (6) | 0.0009 (5) | 0.0025 (5) | −0.0012 (5) |
N1 | 0.0120 (7) | 0.0120 (7) | 0.0130 (7) | 0.0030 (5) | 0.0040 (5) | 0.0031 (5) |
N2 | 0.0113 (7) | 0.0113 (7) | 0.0129 (7) | 0.0018 (5) | 0.0042 (5) | 0.0037 (5) |
N3 | 0.0104 (7) | 0.0110 (6) | 0.0118 (6) | 0.0008 (5) | 0.0035 (5) | 0.0031 (5) |
N4 | 0.0121 (7) | 0.0105 (6) | 0.0115 (6) | 0.0013 (5) | 0.0042 (5) | 0.0019 (5) |
C1 | 0.0135 (8) | 0.0113 (8) | 0.0149 (8) | 0.0008 (6) | 0.0057 (6) | 0.0032 (6) |
C2 | 0.0121 (8) | 0.0201 (9) | 0.0208 (9) | 0.0018 (7) | 0.0076 (7) | 0.0063 (7) |
C3 | 0.0123 (8) | 0.0185 (9) | 0.0229 (9) | 0.0031 (7) | 0.0054 (7) | 0.0066 (7) |
C4 | 0.0128 (8) | 0.0122 (8) | 0.0159 (8) | 0.0024 (6) | 0.0036 (6) | 0.0032 (6) |
C5 | 0.0118 (8) | 0.0127 (8) | 0.0137 (8) | 0.0027 (6) | 0.0020 (6) | 0.0026 (6) |
C6 | 0.0132 (8) | 0.0120 (8) | 0.0135 (8) | 0.0016 (6) | 0.0026 (6) | 0.0036 (6) |
C7 | 0.0169 (9) | 0.0148 (8) | 0.0165 (8) | 0.0037 (7) | 0.0044 (7) | 0.0069 (7) |
C8 | 0.0163 (8) | 0.0148 (8) | 0.0153 (8) | 0.0000 (7) | 0.0046 (7) | 0.0062 (6) |
C9 | 0.0126 (8) | 0.0121 (8) | 0.0116 (7) | 0.0003 (6) | 0.0035 (6) | 0.0031 (6) |
C10 | 0.0115 (8) | 0.0127 (8) | 0.0109 (7) | −0.0009 (6) | 0.0027 (6) | 0.0020 (6) |
C11 | 0.0120 (8) | 0.0125 (8) | 0.0119 (7) | −0.0007 (6) | 0.0037 (6) | 0.0019 (6) |
C12 | 0.0138 (8) | 0.0161 (8) | 0.0164 (8) | 0.0021 (7) | 0.0075 (7) | 0.0030 (7) |
C13 | 0.0136 (8) | 0.0147 (8) | 0.0177 (8) | 0.0033 (6) | 0.0068 (7) | 0.0031 (7) |
C14 | 0.0106 (7) | 0.0104 (7) | 0.0136 (8) | 0.0002 (6) | 0.0029 (6) | 0.0012 (6) |
C15 | 0.0107 (8) | 0.0107 (7) | 0.0141 (8) | 0.0009 (6) | 0.0029 (6) | 0.0021 (6) |
C16 | 0.0123 (8) | 0.0098 (7) | 0.0123 (7) | 0.0014 (6) | 0.0027 (6) | 0.0021 (6) |
C17 | 0.0148 (8) | 0.0146 (8) | 0.0122 (8) | 0.0013 (6) | 0.0024 (6) | 0.0028 (6) |
C18 | 0.0160 (8) | 0.0139 (8) | 0.0110 (7) | 0.0016 (6) | 0.0033 (6) | 0.0031 (6) |
C19 | 0.0145 (8) | 0.0101 (7) | 0.0110 (7) | 0.0000 (6) | 0.0041 (6) | 0.0012 (6) |
C20 | 0.0136 (8) | 0.0107 (7) | 0.0119 (7) | 0.0002 (6) | 0.0046 (6) | 0.0010 (6) |
C21 | 0.0098 (8) | 0.0163 (8) | 0.0172 (8) | 0.0018 (6) | 0.0022 (6) | 0.0066 (7) |
C22 | 0.0143 (8) | 0.0181 (9) | 0.0189 (9) | 0.0026 (7) | 0.0037 (7) | 0.0054 (7) |
C23 | 0.0133 (9) | 0.0177 (9) | 0.0289 (10) | 0.0022 (7) | 0.0058 (8) | 0.0080 (8) |
C24 | 0.0135 (9) | 0.0243 (10) | 0.0304 (11) | 0.0028 (7) | −0.0008 (8) | 0.0153 (9) |
C25 | 0.0191 (10) | 0.0304 (11) | 0.0195 (9) | −0.0001 (8) | −0.0022 (8) | 0.0086 (8) |
C26 | 0.0166 (9) | 0.0223 (10) | 0.0183 (9) | 0.0026 (7) | 0.0017 (7) | 0.0042 (7) |
C27 | 0.0133 (8) | 0.0150 (8) | 0.0133 (8) | 0.0014 (6) | 0.0052 (6) | 0.0044 (6) |
C28 | 0.0191 (9) | 0.0222 (9) | 0.0146 (8) | 0.0009 (7) | 0.0046 (7) | 0.0039 (7) |
C29 | 0.0311 (11) | 0.0298 (11) | 0.0134 (9) | 0.0056 (9) | 0.0088 (8) | 0.0067 (8) |
C30 | 0.0301 (11) | 0.0296 (11) | 0.0247 (10) | 0.0064 (9) | 0.0185 (9) | 0.0128 (9) |
C31 | 0.0195 (10) | 0.0246 (10) | 0.0286 (11) | 0.0022 (8) | 0.0131 (8) | 0.0100 (8) |
C32 | 0.0146 (8) | 0.0186 (9) | 0.0175 (8) | 0.0008 (7) | 0.0060 (7) | 0.0055 (7) |
C33 | 0.0143 (8) | 0.0134 (8) | 0.0129 (8) | 0.0046 (6) | 0.0044 (6) | 0.0026 (6) |
C34 | 0.0139 (8) | 0.0209 (9) | 0.0164 (8) | 0.0018 (7) | 0.0028 (7) | 0.0011 (7) |
C35 | 0.0166 (9) | 0.0372 (12) | 0.0198 (10) | 0.0113 (9) | 0.0009 (8) | 0.0061 (9) |
C36 | 0.0334 (12) | 0.0360 (13) | 0.0270 (11) | 0.0237 (10) | 0.0111 (10) | 0.0165 (10) |
C37 | 0.0405 (13) | 0.0191 (10) | 0.0302 (11) | 0.0145 (9) | 0.0172 (10) | 0.0145 (9) |
C38 | 0.0224 (10) | 0.0153 (9) | 0.0237 (10) | 0.0041 (7) | 0.0101 (8) | 0.0071 (7) |
C39 | 0.0126 (8) | 0.0150 (8) | 0.0132 (8) | −0.0006 (6) | 0.0053 (6) | 0.0024 (6) |
C40 | 0.0187 (9) | 0.0161 (9) | 0.0174 (9) | −0.0014 (7) | 0.0057 (7) | 0.0039 (7) |
C41 | 0.0202 (10) | 0.0245 (10) | 0.0192 (9) | −0.0047 (8) | 0.0050 (7) | 0.0074 (8) |
C42 | 0.0158 (9) | 0.0350 (12) | 0.0155 (9) | −0.0047 (8) | 0.0062 (7) | 0.0031 (8) |
C43 | 0.0170 (9) | 0.0262 (10) | 0.0190 (9) | −0.0008 (8) | 0.0091 (7) | −0.0025 (8) |
C44 | 0.0169 (9) | 0.0168 (9) | 0.0185 (9) | 0.0003 (7) | 0.0072 (7) | 0.0008 (7) |
N5 | 0.0156 (11) | 0.0128 (11) | 0.0148 (11) | 0.0011 (9) | 0.0049 (9) | −0.0010 (8) |
C45 | 0.0286 (16) | 0.0188 (14) | 0.0221 (15) | −0.0014 (12) | 0.0118 (12) | 0.0023 (11) |
C46 | 0.033 (4) | 0.037 (4) | 0.033 (3) | −0.004 (3) | 0.018 (3) | −0.001 (3) |
C47 | 0.0197 (17) | 0.031 (2) | 0.046 (2) | −0.0026 (15) | 0.0043 (16) | −0.0115 (18) |
C48 | 0.028 (3) | 0.027 (3) | 0.029 (2) | 0.003 (2) | −0.004 (2) | 0.002 (2) |
C49 | 0.0253 (15) | 0.0172 (14) | 0.0170 (13) | 0.0031 (11) | 0.0031 (11) | 0.0020 (11) |
N5A | 0.016 (2) | 0.017 (2) | 0.018 (2) | −0.0026 (17) | 0.0037 (17) | 0.0002 (16) |
C45A | 0.024 (3) | 0.025 (3) | 0.016 (2) | −0.001 (2) | 0.005 (2) | 0.005 (2) |
C46A | 0.034 (5) | 0.029 (6) | 0.028 (4) | −0.005 (4) | 0.014 (4) | −0.005 (4) |
C47A | 0.033 (4) | 0.028 (4) | 0.040 (4) | −0.003 (3) | 0.016 (3) | −0.012 (3) |
C48A | 0.011 (4) | 0.027 (6) | 0.037 (6) | 0.005 (4) | 0.001 (4) | 0.000 (4) |
C49A | 0.021 (3) | 0.021 (3) | 0.028 (3) | 0.000 (2) | 0.005 (2) | 0.007 (2) |
Fe2 | 0.01026 (11) | 0.01195 (11) | 0.01161 (11) | 0.00185 (9) | 0.00411 (9) | 0.00366 (9) |
O2 | 0.0131 (6) | 0.0136 (6) | 0.0209 (7) | −0.0009 (5) | 0.0057 (5) | −0.0014 (5) |
N6 | 0.0123 (7) | 0.0107 (6) | 0.0121 (7) | 0.0026 (5) | 0.0039 (5) | 0.0027 (5) |
N7 | 0.0123 (7) | 0.0112 (7) | 0.0117 (7) | 0.0022 (5) | 0.0046 (5) | 0.0020 (5) |
N8 | 0.0120 (7) | 0.0124 (7) | 0.0132 (7) | 0.0000 (5) | 0.0045 (5) | 0.0032 (5) |
N9 | 0.0112 (7) | 0.0138 (7) | 0.0131 (7) | −0.0006 (5) | 0.0030 (5) | 0.0038 (5) |
C50 | 0.0127 (8) | 0.0110 (7) | 0.0147 (8) | 0.0027 (6) | 0.0028 (6) | 0.0016 (6) |
C51 | 0.0127 (8) | 0.0173 (9) | 0.0170 (8) | 0.0040 (7) | 0.0032 (7) | 0.0034 (7) |
C52 | 0.0131 (8) | 0.0183 (9) | 0.0171 (8) | 0.0033 (7) | 0.0058 (7) | 0.0046 (7) |
C53 | 0.0135 (8) | 0.0107 (7) | 0.0129 (8) | 0.0022 (6) | 0.0049 (6) | 0.0021 (6) |
C54 | 0.0149 (8) | 0.0097 (7) | 0.0118 (7) | 0.0016 (6) | 0.0053 (6) | 0.0000 (6) |
C55 | 0.0146 (8) | 0.0109 (7) | 0.0121 (7) | 0.0011 (6) | 0.0050 (6) | 0.0014 (6) |
C56 | 0.0173 (9) | 0.0164 (8) | 0.0107 (7) | 0.0028 (7) | 0.0040 (6) | 0.0016 (6) |
C57 | 0.0159 (8) | 0.0150 (8) | 0.0124 (8) | 0.0033 (7) | 0.0034 (6) | 0.0030 (6) |
C58 | 0.0127 (8) | 0.0109 (7) | 0.0134 (8) | 0.0010 (6) | 0.0036 (6) | 0.0026 (6) |
C59 | 0.0114 (8) | 0.0111 (7) | 0.0149 (8) | 0.0002 (6) | 0.0038 (6) | 0.0013 (6) |
C60 | 0.0118 (8) | 0.0119 (8) | 0.0154 (8) | 0.0003 (6) | 0.0043 (6) | 0.0015 (6) |
C61 | 0.0141 (8) | 0.0171 (9) | 0.0193 (9) | 0.0019 (7) | 0.0067 (7) | 0.0019 (7) |
C62 | 0.0147 (8) | 0.0187 (9) | 0.0176 (8) | 0.0018 (7) | 0.0079 (7) | 0.0023 (7) |
C63 | 0.0121 (8) | 0.0147 (8) | 0.0131 (8) | −0.0008 (6) | 0.0042 (6) | 0.0006 (6) |
C64 | 0.0128 (8) | 0.0171 (8) | 0.0116 (8) | −0.0031 (6) | 0.0036 (6) | 0.0022 (6) |
C65 | 0.0134 (8) | 0.0160 (8) | 0.0129 (8) | −0.0030 (6) | 0.0021 (6) | 0.0044 (6) |
C66 | 0.0166 (9) | 0.0197 (9) | 0.0198 (9) | −0.0026 (7) | 0.0031 (7) | 0.0097 (7) |
C67 | 0.0161 (9) | 0.0183 (9) | 0.0197 (9) | −0.0010 (7) | 0.0025 (7) | 0.0089 (7) |
C68 | 0.0142 (8) | 0.0128 (8) | 0.0136 (8) | 0.0000 (6) | 0.0007 (6) | 0.0043 (6) |
C69 | 0.0140 (8) | 0.0116 (8) | 0.0140 (8) | 0.0011 (6) | 0.0015 (6) | 0.0021 (6) |
C70 | 0.0126 (8) | 0.0141 (8) | 0.0128 (8) | 0.0014 (6) | 0.0043 (6) | 0.0009 (6) |
C71 | 0.0149 (8) | 0.0153 (8) | 0.0170 (8) | 0.0027 (7) | 0.0062 (7) | 0.0016 (7) |
C72 | 0.0177 (9) | 0.0257 (10) | 0.0178 (9) | 0.0046 (8) | 0.0093 (7) | 0.0008 (7) |
C73 | 0.0169 (9) | 0.0356 (12) | 0.0191 (9) | 0.0005 (8) | 0.0084 (7) | 0.0087 (8) |
C74 | 0.0211 (10) | 0.0229 (10) | 0.0235 (10) | −0.0016 (8) | 0.0064 (8) | 0.0102 (8) |
C75 | 0.0201 (9) | 0.0153 (8) | 0.0176 (9) | 0.0008 (7) | 0.0056 (7) | 0.0038 (7) |
C76 | 0.0138 (8) | 0.0127 (8) | 0.0131 (8) | 0.0035 (6) | 0.0049 (6) | 0.0025 (6) |
C77 | 0.0212 (9) | 0.0142 (8) | 0.0197 (9) | 0.0036 (7) | 0.0077 (7) | 0.0034 (7) |
C78 | 0.0345 (12) | 0.0163 (9) | 0.0214 (10) | 0.0104 (8) | 0.0107 (9) | 0.0075 (7) |
C79 | 0.0289 (11) | 0.0267 (11) | 0.0167 (9) | 0.0166 (9) | 0.0027 (8) | 0.0048 (8) |
C80 | 0.0163 (9) | 0.0300 (11) | 0.0163 (9) | 0.0069 (8) | 0.0006 (7) | −0.0014 (8) |
C81 | 0.0133 (8) | 0.0174 (9) | 0.0157 (8) | 0.0023 (7) | 0.0023 (7) | 0.0010 (7) |
C82 | 0.0150 (8) | 0.0215 (9) | 0.0133 (8) | 0.0004 (7) | 0.0046 (7) | 0.0058 (7) |
C83 | 0.0160 (9) | 0.0208 (9) | 0.0157 (8) | −0.0007 (7) | 0.0074 (7) | 0.0038 (7) |
C84 | 0.0175 (9) | 0.0277 (11) | 0.0258 (10) | 0.0002 (8) | 0.0110 (8) | 0.0102 (8) |
C85 | 0.0282 (12) | 0.0460 (14) | 0.0231 (11) | 0.0054 (10) | 0.0139 (9) | 0.0175 (10) |
C86 | 0.0351 (13) | 0.0587 (17) | 0.0141 (10) | 0.0003 (12) | 0.0059 (9) | 0.0094 (10) |
C87 | 0.0237 (11) | 0.0463 (14) | 0.0156 (9) | −0.0070 (10) | 0.0015 (8) | 0.0050 (9) |
C88 | 0.0117 (8) | 0.0159 (8) | 0.0176 (8) | 0.0006 (6) | 0.0001 (7) | 0.0073 (7) |
C89 | 0.0177 (9) | 0.0288 (11) | 0.0179 (9) | −0.0014 (8) | 0.0022 (7) | 0.0072 (8) |
C90 | 0.0219 (11) | 0.0414 (14) | 0.0212 (10) | −0.0040 (10) | −0.0040 (8) | 0.0143 (9) |
C91 | 0.0154 (10) | 0.0335 (12) | 0.0385 (13) | −0.0001 (9) | −0.0038 (9) | 0.0217 (10) |
C92 | 0.0152 (9) | 0.0201 (10) | 0.0410 (13) | 0.0043 (8) | 0.0032 (9) | 0.0128 (9) |
C93 | 0.0164 (9) | 0.0162 (9) | 0.0238 (10) | 0.0016 (7) | 0.0014 (7) | 0.0056 (7) |
N10 | 0.0155 (11) | 0.0121 (11) | 0.0162 (11) | −0.0002 (9) | 0.0060 (9) | −0.0010 (8) |
C98 | 0.0232 (15) | 0.0205 (14) | 0.0193 (14) | −0.0009 (12) | 0.0071 (11) | 0.0053 (11) |
C97 | 0.024 (2) | 0.024 (3) | 0.033 (3) | −0.005 (2) | 0.0135 (18) | 0.001 (2) |
C96 | 0.0176 (17) | 0.028 (2) | 0.041 (2) | −0.0044 (15) | 0.0035 (15) | −0.0058 (17) |
C95 | 0.030 (4) | 0.021 (3) | 0.027 (3) | 0.000 (2) | −0.002 (2) | 0.000 (2) |
C94 | 0.0262 (15) | 0.0184 (14) | 0.0172 (13) | 0.0036 (12) | 0.0029 (11) | 0.0022 (11) |
N10A | 0.014 (2) | 0.016 (2) | 0.021 (2) | −0.0032 (17) | 0.0030 (17) | −0.0004 (17) |
C94A | 0.023 (3) | 0.021 (3) | 0.024 (3) | 0.002 (2) | 0.005 (2) | 0.005 (2) |
C95A | 0.020 (6) | 0.024 (5) | 0.040 (6) | 0.005 (4) | 0.003 (5) | −0.005 (4) |
C96A | 0.030 (4) | 0.035 (4) | 0.045 (4) | 0.003 (3) | 0.013 (3) | −0.015 (3) |
C97A | 0.011 (4) | 0.034 (6) | 0.043 (6) | −0.009 (4) | 0.011 (4) | −0.010 (4) |
C98A | 0.027 (3) | 0.035 (3) | 0.020 (3) | 0.001 (3) | 0.007 (2) | 0.005 (2) |
Sb1 | 0.01755 (6) | 0.01538 (6) | 0.02008 (6) | −0.00006 (5) | 0.00023 (5) | 0.00216 (5) |
F1 | 0.0356 (8) | 0.0537 (10) | 0.0196 (7) | −0.0054 (7) | 0.0075 (6) | −0.0020 (6) |
F2 | 0.0195 (6) | 0.0346 (8) | 0.0364 (8) | 0.0069 (6) | 0.0053 (6) | 0.0019 (6) |
F3 | 0.0404 (9) | 0.0340 (8) | 0.0275 (7) | 0.0174 (7) | −0.0062 (6) | −0.0102 (6) |
F4 | 0.0270 (7) | 0.0325 (8) | 0.0390 (8) | 0.0121 (6) | −0.0055 (6) | 0.0047 (6) |
F5 | 0.0402 (9) | 0.0365 (9) | 0.0750 (13) | −0.0175 (7) | −0.0064 (9) | 0.0296 (9) |
F6 | 0.0295 (7) | 0.0235 (6) | 0.0354 (7) | 0.0005 (5) | 0.0137 (6) | 0.0084 (6) |
Sb2 | 0.01859 (6) | 0.01423 (6) | 0.01205 (5) | −0.00231 (4) | 0.00368 (4) | 0.00015 (4) |
F7 | 0.0308 (8) | 0.0243 (7) | 0.0542 (10) | −0.0080 (6) | 0.0094 (7) | 0.0157 (7) |
F8 | 0.0344 (8) | 0.0301 (7) | 0.0463 (9) | 0.0148 (6) | 0.0185 (7) | 0.0122 (7) |
F9 | 0.0397 (9) | 0.0323 (8) | 0.0503 (10) | −0.0156 (7) | 0.0076 (7) | 0.0155 (7) |
F10 | 0.0244 (7) | 0.0462 (9) | 0.0432 (9) | 0.0128 (6) | 0.0093 (6) | 0.0194 (7) |
F11 | 0.0863 (14) | 0.0425 (9) | 0.0120 (6) | 0.0019 (9) | 0.0060 (7) | −0.0060 (6) |
F12 | 0.0528 (10) | 0.0378 (8) | 0.0126 (6) | 0.0103 (7) | 0.0039 (6) | −0.0012 (5) |
Cl3S | 0.0390 (3) | 0.0278 (3) | 0.0280 (3) | 0.0005 (2) | 0.0129 (2) | 0.0054 (2) |
Cl4S | 0.0294 (3) | 0.0366 (3) | 0.0296 (3) | −0.0033 (2) | 0.0086 (2) | 0.0063 (2) |
C2S | 0.0383 (14) | 0.0362 (13) | 0.0258 (11) | −0.0084 (11) | 0.0050 (10) | 0.0077 (10) |
Cl5S | 0.0397 (4) | 0.0578 (5) | 0.0549 (5) | −0.0172 (3) | 0.0111 (3) | −0.0080 (4) |
Cl6S | 0.0504 (5) | 0.0394 (4) | 0.1663 (12) | 0.0172 (4) | 0.0510 (6) | 0.0459 (6) |
C3S | 0.0323 (13) | 0.0342 (14) | 0.0444 (15) | 0.0095 (11) | 0.0085 (11) | −0.0005 (11) |
Cl1S | 0.0339 (3) | 0.0393 (3) | 0.0443 (4) | 0.0089 (3) | 0.0090 (3) | 0.0069 (3) |
Cl2S | 0.0341 (4) | 0.0766 (6) | 0.0500 (4) | 0.0132 (4) | 0.0154 (3) | 0.0254 (4) |
C1S | 0.0318 (14) | 0.0391 (15) | 0.0464 (16) | −0.0004 (11) | 0.0093 (12) | 0.0051 (12) |
Cl7S | 0.0468 (4) | 0.0303 (3) | 0.0394 (3) | 0.0098 (3) | 0.0259 (3) | 0.0061 (2) |
Cl8S | 0.0388 (3) | 0.0335 (3) | 0.0407 (3) | 0.0009 (3) | 0.0199 (3) | 0.0016 (3) |
C4S | 0.0502 (18) | 0.0306 (14) | 0.0455 (16) | −0.0056 (12) | 0.0052 (13) | 0.0081 (12) |
Fe1—O1 | 1.9500 (14) | N9—C65 | 1.385 (2) |
Fe1—N3 | 2.0248 (15) | C50—C69 | 1.401 (3) |
Fe1—N2 | 2.0310 (15) | C50—C51 | 1.434 (3) |
Fe1—N1 | 2.0325 (15) | C51—C52 | 1.361 (3) |
Fe1—N4 | 2.0355 (15) | C51—H51 | 0.95 |
O1—N5A | 1.294 (5) | C52—C53 | 1.433 (3) |
O1—N5 | 1.318 (3) | C52—H52 | 0.95 |
N1—C1 | 1.383 (2) | C53—C54 | 1.402 (2) |
N1—C4 | 1.384 (2) | C54—C55 | 1.395 (3) |
N2—C6 | 1.382 (2) | C54—C70 | 1.492 (2) |
N2—C9 | 1.383 (2) | C55—C56 | 1.437 (3) |
N3—C14 | 1.383 (2) | C56—C57 | 1.355 (3) |
N3—C11 | 1.385 (2) | C56—H56 | 0.95 |
N4—C16 | 1.376 (2) | C57—C58 | 1.439 (2) |
N4—C19 | 1.383 (2) | C57—H57 | 0.95 |
C1—C20 | 1.400 (2) | C58—C59 | 1.398 (2) |
C1—C2 | 1.438 (3) | C59—C60 | 1.398 (3) |
C2—C3 | 1.359 (3) | C59—C76 | 1.490 (3) |
C2—H2 | 0.95 | C60—C61 | 1.433 (3) |
C3—C4 | 1.436 (3) | C61—C62 | 1.361 (3) |
C3—H3 | 0.95 | C61—H61 | 0.95 |
C4—C5 | 1.397 (3) | C62—C63 | 1.433 (3) |
C5—C6 | 1.401 (3) | C62—H62 | 0.95 |
C5—C21 | 1.491 (2) | C63—C64 | 1.396 (3) |
C6—C7 | 1.433 (3) | C64—C65 | 1.396 (3) |
C7—C8 | 1.355 (3) | C64—C82 | 1.496 (3) |
C7—H7 | 0.95 | C65—C66 | 1.431 (3) |
C8—C9 | 1.436 (2) | C66—C67 | 1.356 (3) |
C8—H8 | 0.95 | C66—H66 | 0.95 |
C9—C10 | 1.398 (2) | C67—C68 | 1.436 (3) |
C10—C11 | 1.402 (2) | C67—H67 | 0.95 |
C10—C27 | 1.492 (2) | C68—C69 | 1.400 (3) |
C11—C12 | 1.430 (3) | C69—C88 | 1.493 (3) |
C12—C13 | 1.358 (3) | C70—C75 | 1.396 (3) |
C12—H12 | 0.95 | C70—C71 | 1.398 (3) |
C13—C14 | 1.434 (2) | C71—C72 | 1.389 (3) |
C13—H13 | 0.95 | C71—H71 | 0.95 |
C14—C15 | 1.398 (2) | C72—C73 | 1.386 (3) |
C15—C16 | 1.404 (2) | C72—H72 | 0.95 |
C15—C33 | 1.490 (2) | C73—C74 | 1.387 (3) |
C16—C17 | 1.437 (2) | C73—H73 | 0.95 |
C17—C18 | 1.353 (3) | C74—C75 | 1.397 (3) |
C17—H17 | 0.95 | C74—H74 | 0.95 |
C18—C19 | 1.438 (2) | C75—H75 | 0.95 |
C18—H18 | 0.95 | C76—C81 | 1.398 (3) |
C19—C20 | 1.398 (3) | C76—C77 | 1.399 (3) |
C20—C39 | 1.491 (2) | C77—C78 | 1.390 (3) |
C21—C26 | 1.396 (3) | C77—H77 | 0.95 |
C21—C22 | 1.398 (3) | C78—C79 | 1.390 (3) |
C22—C23 | 1.392 (3) | C78—H78 | 0.95 |
C22—H22 | 0.95 | C79—C80 | 1.382 (3) |
C23—C24 | 1.384 (3) | C79—H79 | 0.95 |
C23—H23 | 0.95 | C80—C81 | 1.393 (3) |
C24—C25 | 1.388 (3) | C80—H80 | 0.95 |
C24—H24 | 0.95 | C81—H81 | 0.95 |
C25—C26 | 1.393 (3) | C82—C87 | 1.394 (3) |
C25—H25 | 0.95 | C82—C83 | 1.395 (3) |
C26—H26 | 0.95 | C83—C84 | 1.392 (3) |
C27—C32 | 1.396 (3) | C83—H83 | 0.95 |
C27—C28 | 1.400 (3) | C84—C85 | 1.378 (3) |
C28—C29 | 1.397 (3) | C84—H84 | 0.95 |
C28—H28 | 0.95 | C85—C86 | 1.387 (4) |
C29—C30 | 1.387 (3) | C85—H85 | 0.95 |
C29—H29 | 0.95 | C86—C87 | 1.389 (3) |
C30—C31 | 1.386 (3) | C86—H86 | 0.95 |
C30—H30 | 0.95 | C87—H87 | 0.95 |
C31—C32 | 1.395 (3) | C88—C93 | 1.394 (3) |
C31—H31 | 0.95 | C88—C89 | 1.398 (3) |
C32—H32 | 0.95 | C89—C90 | 1.387 (3) |
C33—C38 | 1.396 (3) | C89—H89 | 0.95 |
C33—C34 | 1.399 (3) | C90—C91 | 1.388 (4) |
C34—C35 | 1.388 (3) | C90—H90 | 0.95 |
C34—H34 | 0.95 | C91—C92 | 1.387 (4) |
C35—C36 | 1.382 (4) | C91—H91 | 0.95 |
C35—H35 | 0.95 | C92—C93 | 1.390 (3) |
C36—C37 | 1.389 (4) | C92—H92 | 0.95 |
C36—H36 | 0.95 | C93—H93 | 0.95 |
C37—C38 | 1.396 (3) | N10—C94 | 1.339 (4) |
C37—H37 | 0.95 | N10—C98 | 1.353 (4) |
C38—H38 | 0.95 | C98—C97 | 1.377 (10) |
C39—C44 | 1.393 (3) | C98—H98 | 0.95 |
C39—C40 | 1.397 (3) | C97—C96 | 1.380 (8) |
C40—C41 | 1.397 (3) | C97—H97 | 0.95 |
C40—H40 | 0.95 | C96—C95 | 1.392 (9) |
C41—C42 | 1.384 (3) | C96—H96 | 0.95 |
C41—H41 | 0.95 | C95—C94 | 1.346 (12) |
C42—C43 | 1.387 (3) | C95—H95 | 0.95 |
C42—H42 | 0.95 | C94—H94 | 0.95 |
C43—C44 | 1.392 (3) | N10A—C98A | 1.345 (7) |
C43—H43 | 0.95 | N10A—C94A | 1.347 (7) |
C44—H44 | 0.95 | C94A—C95A | 1.370 (14) |
N5—C45 | 1.340 (4) | C94A—H94A | 0.95 |
N5—C49 | 1.348 (4) | C95A—C96A | 1.380 (14) |
C45—C46 | 1.351 (11) | C95A—H95A | 0.95 |
C45—H45 | 0.95 | C96A—C97A | 1.384 (14) |
C46—C47 | 1.383 (9) | C96A—H96A | 0.95 |
C46—H46 | 0.95 | C97A—C98A | 1.354 (15) |
C47—C48 | 1.400 (10) | C97A—H97A | 0.95 |
C47—H47 | 0.95 | C98A—H98A | 0.95 |
C48—C49 | 1.362 (12) | Sb1—F2 | 1.8674 (13) |
C48—H48 | 0.95 | Sb1—F6 | 1.8680 (13) |
C49—H49 | 0.95 | Sb1—F3 | 1.8710 (14) |
N5A—C49A | 1.344 (7) | Sb1—F5 | 1.8737 (15) |
N5A—C45A | 1.347 (7) | Sb1—F1 | 1.8781 (14) |
C45A—C46A | 1.357 (12) | Sb1—F4 | 1.8784 (14) |
C45A—H45A | 0.95 | Sb2—F11 | 1.8622 (14) |
C46A—C47A | 1.377 (11) | Sb2—F12 | 1.8652 (13) |
C46A—H46A | 0.95 | Sb2—F7 | 1.8673 (13) |
C47A—C48A | 1.385 (12) | Sb2—F9 | 1.8688 (14) |
C47A—H47A | 0.95 | Sb2—F10 | 1.8751 (14) |
C48A—C49A | 1.370 (14) | Sb2—F8 | 1.8754 (14) |
C48A—H48A | 0.95 | Cl3S—C2S | 1.771 (3) |
C49A—H49A | 0.95 | Cl4S—C2S | 1.754 (3) |
Fe2—O2 | 1.9563 (14) | C2S—H2SA | 0.99 |
Fe2—N8 | 2.0193 (16) | C2S—H2SB | 0.99 |
Fe2—N6 | 2.0279 (15) | Cl5S—C3S | 1.742 (3) |
Fe2—N9 | 2.0357 (15) | Cl6S—C3S | 1.740 (3) |
Fe2—N7 | 2.0377 (15) | C3S—H3SA | 0.99 |
O2—N10A | 1.314 (5) | C3S—H3SB | 0.99 |
O2—N10 | 1.336 (3) | Cl1S—C1S | 1.763 (3) |
N6—C50 | 1.380 (2) | Cl2S—C1S | 1.772 (3) |
N6—C53 | 1.384 (2) | C1S—H1SA | 0.99 |
N7—C58 | 1.381 (2) | C1S—H1SB | 0.99 |
N7—C55 | 1.383 (2) | Cl7S—C4S | 1.762 (3) |
N8—C63 | 1.386 (2) | Cl8S—C4S | 1.760 (3) |
N8—C60 | 1.386 (2) | C4S—H4SA | 0.99 |
N9—C68 | 1.384 (2) | C4S—H4SB | 0.99 |
O1—Fe1—N3 | 96.65 (6) | C52—C51—C50 | 107.28 (17) |
O1—Fe1—N2 | 100.09 (6) | C52—C51—H51 | 126.4 |
N3—Fe1—N2 | 88.56 (6) | C50—C51—H51 | 126.4 |
O1—Fe1—N1 | 99.63 (6) | C51—C52—C53 | 107.17 (16) |
N3—Fe1—N1 | 163.71 (6) | C51—C52—H52 | 126.4 |
N2—Fe1—N1 | 87.93 (6) | C53—C52—H52 | 126.4 |
O1—Fe1—N4 | 103.42 (6) | N6—C53—C54 | 125.50 (16) |
N3—Fe1—N4 | 88.75 (6) | N6—C53—C52 | 109.65 (15) |
N2—Fe1—N4 | 156.49 (6) | C54—C53—C52 | 124.85 (17) |
N1—Fe1—N4 | 88.15 (6) | C55—C54—C53 | 123.42 (16) |
N5A—O1—Fe1 | 124.3 (2) | C55—C54—C70 | 118.55 (16) |
N5—O1—Fe1 | 122.54 (14) | C53—C54—C70 | 118.01 (16) |
C1—N1—C4 | 106.07 (15) | N7—C55—C54 | 125.43 (16) |
C1—N1—Fe1 | 126.03 (12) | N7—C55—C56 | 109.65 (16) |
C4—N1—Fe1 | 124.94 (12) | C54—C55—C56 | 124.77 (16) |
C6—N2—C9 | 105.77 (14) | C57—C56—C55 | 107.51 (16) |
C6—N2—Fe1 | 127.08 (12) | C57—C56—H56 | 126.2 |
C9—N2—Fe1 | 127.10 (12) | C55—C56—H56 | 126.2 |
C14—N3—C11 | 106.01 (14) | C56—C57—C58 | 106.87 (16) |
C14—N3—Fe1 | 124.39 (12) | C56—C57—H57 | 126.6 |
C11—N3—Fe1 | 126.11 (12) | C58—C57—H57 | 126.6 |
C16—N4—C19 | 105.82 (14) | N7—C58—C59 | 125.69 (16) |
C16—N4—Fe1 | 126.01 (12) | N7—C58—C57 | 110.02 (15) |
C19—N4—Fe1 | 128.01 (12) | C59—C58—C57 | 124.28 (17) |
N1—C1—C20 | 125.57 (16) | C58—C59—C60 | 123.38 (17) |
N1—C1—C2 | 109.56 (16) | C58—C59—C76 | 117.24 (16) |
C20—C1—C2 | 124.83 (17) | C60—C59—C76 | 119.38 (16) |
C3—C2—C1 | 107.33 (16) | N8—C60—C59 | 124.84 (16) |
C3—C2—H2 | 126.3 | N8—C60—C61 | 109.82 (16) |
C1—C2—H2 | 126.3 | C59—C60—C61 | 125.19 (17) |
C2—C3—C4 | 107.16 (17) | C62—C61—C60 | 107.23 (17) |
C2—C3—H3 | 126.4 | C62—C61—H61 | 126.4 |
C4—C3—H3 | 126.4 | C60—C61—H61 | 126.4 |
N1—C4—C5 | 125.02 (17) | C61—C62—C63 | 107.21 (17) |
N1—C4—C3 | 109.71 (16) | C61—C62—H62 | 126.4 |
C5—C4—C3 | 125.07 (17) | C63—C62—H62 | 126.4 |
C4—C5—C6 | 123.10 (17) | N8—C63—C64 | 125.75 (17) |
C4—C5—C21 | 119.65 (16) | N8—C63—C62 | 109.89 (16) |
C6—C5—C21 | 117.24 (16) | C64—C63—C62 | 124.36 (17) |
N2—C6—C5 | 125.47 (16) | C65—C64—C63 | 123.74 (17) |
N2—C6—C7 | 110.06 (16) | C65—C64—C82 | 118.96 (16) |
C5—C6—C7 | 124.44 (17) | C63—C64—C82 | 117.30 (17) |
C8—C7—C6 | 106.95 (16) | N9—C65—C64 | 125.46 (17) |
C8—C7—H7 | 126.5 | N9—C65—C66 | 109.84 (17) |
C6—C7—H7 | 126.5 | C64—C65—C66 | 124.60 (17) |
C7—C8—C9 | 107.51 (16) | C67—C66—C65 | 107.31 (17) |
C7—C8—H8 | 126.2 | C67—C66—H66 | 126.3 |
C9—C8—H8 | 126.2 | C65—C66—H66 | 126.3 |
N2—C9—C10 | 125.89 (16) | C66—C67—C68 | 107.27 (17) |
N2—C9—C8 | 109.51 (15) | C66—C67—H67 | 126.4 |
C10—C9—C8 | 124.50 (16) | C68—C67—H67 | 126.4 |
C9—C10—C11 | 123.24 (16) | N9—C68—C69 | 125.50 (16) |
C9—C10—C27 | 117.55 (16) | N9—C68—C67 | 109.69 (16) |
C11—C10—C27 | 119.18 (16) | C69—C68—C67 | 124.78 (17) |
N3—C11—C10 | 125.04 (16) | C68—C69—C50 | 123.12 (17) |
N3—C11—C12 | 109.71 (15) | C68—C69—C88 | 118.21 (16) |
C10—C11—C12 | 125.24 (16) | C50—C69—C88 | 118.67 (17) |
C13—C12—C11 | 107.35 (16) | C75—C70—C71 | 118.91 (17) |
C13—C12—H12 | 126.3 | C75—C70—C54 | 120.37 (16) |
C11—C12—H12 | 126.3 | C71—C70—C54 | 120.72 (16) |
C12—C13—C14 | 107.28 (16) | C72—C71—C70 | 120.61 (18) |
C12—C13—H13 | 126.4 | C72—C71—H71 | 119.7 |
C14—C13—H13 | 126.4 | C70—C71—H71 | 119.7 |
N3—C14—C15 | 125.23 (16) | C73—C72—C71 | 120.18 (19) |
N3—C14—C13 | 109.59 (15) | C73—C72—H72 | 119.9 |
C15—C14—C13 | 125.13 (17) | C71—C72—H72 | 119.9 |
C14—C15—C16 | 123.59 (16) | C72—C73—C74 | 119.83 (19) |
C14—C15—C33 | 119.27 (16) | C72—C73—H73 | 120.1 |
C16—C15—C33 | 117.13 (16) | C74—C73—H73 | 120.1 |
N4—C16—C15 | 125.59 (16) | C73—C74—C75 | 120.28 (19) |
N4—C16—C17 | 110.20 (15) | C73—C74—H74 | 119.9 |
C15—C16—C17 | 124.21 (16) | C75—C74—H74 | 119.9 |
C18—C17—C16 | 106.84 (16) | C70—C75—C74 | 120.19 (18) |
C18—C17—H17 | 126.6 | C70—C75—H75 | 119.9 |
C16—C17—H17 | 126.6 | C74—C75—H75 | 119.9 |
C17—C18—C19 | 107.43 (16) | C81—C76—C77 | 118.96 (17) |
C17—C18—H18 | 126.3 | C81—C76—C59 | 121.50 (17) |
C19—C18—H18 | 126.3 | C77—C76—C59 | 119.53 (17) |
N4—C19—C20 | 125.38 (16) | C78—C77—C76 | 120.5 (2) |
N4—C19—C18 | 109.55 (16) | C78—C77—H77 | 119.7 |
C20—C19—C18 | 124.89 (16) | C76—C77—H77 | 119.7 |
C19—C20—C1 | 123.26 (16) | C77—C78—C79 | 120.1 (2) |
C19—C20—C39 | 118.61 (16) | C77—C78—H78 | 120.0 |
C1—C20—C39 | 118.13 (16) | C79—C78—H78 | 120.0 |
C26—C21—C22 | 118.64 (17) | C80—C79—C78 | 119.85 (19) |
C26—C21—C5 | 119.73 (17) | C80—C79—H79 | 120.1 |
C22—C21—C5 | 121.61 (17) | C78—C79—H79 | 120.1 |
C23—C22—C21 | 120.64 (19) | C79—C80—C81 | 120.5 (2) |
C23—C22—H22 | 119.7 | C79—C80—H80 | 119.7 |
C21—C22—H22 | 119.7 | C81—C80—H80 | 119.7 |
C24—C23—C22 | 120.0 (2) | C80—C81—C76 | 120.11 (19) |
C24—C23—H23 | 120.0 | C80—C81—H81 | 119.9 |
C22—C23—H23 | 120.0 | C76—C81—H81 | 119.9 |
C23—C24—C25 | 120.08 (19) | C87—C82—C83 | 118.50 (18) |
C23—C24—H24 | 120.0 | C87—C82—C64 | 121.05 (18) |
C25—C24—H24 | 120.0 | C83—C82—C64 | 120.44 (17) |
C24—C25—C26 | 120.0 (2) | C84—C83—C82 | 120.71 (19) |
C24—C25—H25 | 120.0 | C84—C83—H83 | 119.6 |
C26—C25—H25 | 120.0 | C82—C83—H83 | 119.6 |
C25—C26—C21 | 120.6 (2) | C85—C84—C83 | 120.3 (2) |
C25—C26—H26 | 119.7 | C85—C84—H84 | 119.8 |
C21—C26—H26 | 119.7 | C83—C84—H84 | 119.8 |
C32—C27—C28 | 118.94 (17) | C84—C85—C86 | 119.3 (2) |
C32—C27—C10 | 121.92 (16) | C84—C85—H85 | 120.3 |
C28—C27—C10 | 119.13 (17) | C86—C85—H85 | 120.3 |
C29—C28—C27 | 120.49 (19) | C85—C86—C87 | 120.7 (2) |
C29—C28—H28 | 119.8 | C85—C86—H86 | 119.6 |
C27—C28—H28 | 119.8 | C87—C86—H86 | 119.6 |
C30—C29—C28 | 119.9 (2) | C86—C87—C82 | 120.3 (2) |
C30—C29—H29 | 120.0 | C86—C87—H87 | 119.8 |
C28—C29—H29 | 120.0 | C82—C87—H87 | 119.8 |
C31—C30—C29 | 120.05 (19) | C93—C88—C89 | 118.77 (18) |
C31—C30—H30 | 120.0 | C93—C88—C69 | 120.84 (17) |
C29—C30—H30 | 120.0 | C89—C88—C69 | 120.39 (18) |
C30—C31—C32 | 120.3 (2) | C90—C89—C88 | 120.3 (2) |
C30—C31—H31 | 119.9 | C90—C89—H89 | 119.8 |
C32—C31—H31 | 119.9 | C88—C89—H89 | 119.8 |
C31—C32—C27 | 120.33 (19) | C89—C90—C91 | 120.4 (2) |
C31—C32—H32 | 119.8 | C89—C90—H90 | 119.8 |
C27—C32—H32 | 119.8 | C91—C90—H90 | 119.8 |
C38—C33—C34 | 119.20 (18) | C92—C91—C90 | 119.7 (2) |
C38—C33—C15 | 119.59 (17) | C92—C91—H91 | 120.1 |
C34—C33—C15 | 121.21 (17) | C90—C91—H91 | 120.1 |
C35—C34—C33 | 119.9 (2) | C91—C92—C93 | 120.0 (2) |
C35—C34—H34 | 120.0 | C91—C92—H92 | 120.0 |
C33—C34—H34 | 120.0 | C93—C92—H92 | 120.0 |
C36—C35—C34 | 120.8 (2) | C92—C93—C88 | 120.8 (2) |
C36—C35—H35 | 119.6 | C92—C93—H93 | 119.6 |
C34—C35—H35 | 119.6 | C88—C93—H93 | 119.6 |
C35—C36—C37 | 119.8 (2) | O2—N10—C94 | 119.7 (2) |
C35—C36—H36 | 120.1 | O2—N10—C98 | 117.7 (2) |
C37—C36—H36 | 120.1 | C94—N10—C98 | 122.7 (3) |
C36—C37—C38 | 119.9 (2) | N10—C98—C97 | 118.2 (4) |
C36—C37—H37 | 120.1 | N10—C98—H98 | 120.9 |
C38—C37—H37 | 120.1 | C97—C98—H98 | 120.9 |
C33—C38—C37 | 120.4 (2) | C98—C97—C96 | 120.6 (5) |
C33—C38—H38 | 119.8 | C98—C97—H97 | 119.7 |
C37—C38—H38 | 119.8 | C96—C97—H97 | 119.7 |
C44—C39—C40 | 118.91 (17) | C97—C96—C95 | 118.2 (6) |
C44—C39—C20 | 120.00 (16) | C97—C96—H96 | 120.9 |
C40—C39—C20 | 121.09 (17) | C95—C96—H96 | 120.9 |
C39—C40—C41 | 120.16 (19) | C94—C95—C96 | 120.6 (6) |
C39—C40—H40 | 119.9 | C94—C95—H95 | 119.7 |
C41—C40—H40 | 119.9 | C96—C95—H95 | 119.7 |
C42—C41—C40 | 120.37 (19) | N10—C94—C95 | 119.8 (4) |
C42—C41—H41 | 119.8 | N10—C94—H94 | 120.1 |
C40—C41—H41 | 119.8 | C95—C94—H94 | 120.1 |
C41—C42—C43 | 119.76 (18) | O2—N10A—C98A | 117.6 (5) |
C41—C42—H42 | 120.1 | O2—N10A—C94A | 119.9 (4) |
C43—C42—H42 | 120.1 | C98A—N10A—C94A | 122.5 (5) |
C42—C43—C44 | 120.12 (19) | N10A—C94A—C95A | 118.5 (7) |
C42—C43—H43 | 119.9 | N10A—C94A—H94A | 120.7 |
C44—C43—H43 | 119.9 | C95A—C94A—H94A | 120.7 |
C43—C44—C39 | 120.67 (19) | C94A—C95A—C96A | 120.5 (10) |
C43—C44—H44 | 119.7 | C94A—C95A—H95A | 119.8 |
C39—C44—H44 | 119.7 | C96A—C95A—H95A | 119.8 |
O1—N5—C45 | 117.7 (2) | C95A—C96A—C97A | 118.7 (9) |
O1—N5—C49 | 119.6 (2) | C95A—C96A—H96A | 120.6 |
C45—N5—C49 | 122.6 (3) | C97A—C96A—H96A | 120.6 |
N5—C45—C46 | 119.0 (4) | C98A—C97A—C96A | 119.9 (10) |
N5—C45—H45 | 120.5 | C98A—C97A—H97A | 120.0 |
C46—C45—H45 | 120.5 | C96A—C97A—H97A | 120.0 |
C45—C46—C47 | 121.1 (7) | N10A—C98A—C97A | 119.7 (8) |
C45—C46—H46 | 119.4 | N10A—C98A—H98A | 120.1 |
C47—C46—H46 | 119.4 | C97A—C98A—H98A | 120.1 |
C46—C47—C48 | 118.2 (6) | F2—Sb1—F6 | 92.20 (6) |
C46—C47—H47 | 120.9 | F2—Sb1—F3 | 91.56 (6) |
C48—C47—H47 | 120.9 | F6—Sb1—F3 | 89.70 (7) |
C49—C48—C47 | 119.5 (6) | F2—Sb1—F5 | 89.19 (7) |
C49—C48—H48 | 120.3 | F6—Sb1—F5 | 178.39 (7) |
C47—C48—H48 | 120.3 | F3—Sb1—F5 | 91.09 (9) |
N5—C49—C48 | 119.5 (4) | F2—Sb1—F1 | 90.25 (7) |
N5—C49—H49 | 120.2 | F6—Sb1—F1 | 89.41 (7) |
C48—C49—H49 | 120.2 | F3—Sb1—F1 | 178.01 (7) |
O1—N5A—C49A | 119.7 (4) | F5—Sb1—F1 | 89.76 (8) |
O1—N5A—C45A | 117.4 (4) | F2—Sb1—F4 | 177.79 (7) |
C49A—N5A—C45A | 122.9 (5) | F6—Sb1—F4 | 89.94 (7) |
N5A—C45A—C46A | 118.8 (7) | F3—Sb1—F4 | 89.01 (7) |
N5A—C45A—H45A | 120.6 | F5—Sb1—F4 | 88.67 (8) |
C46A—C45A—H45A | 120.6 | F1—Sb1—F4 | 89.20 (7) |
C45A—C46A—C47A | 120.5 (9) | F11—Sb2—F12 | 178.95 (8) |
C45A—C46A—H46A | 119.8 | F11—Sb2—F7 | 88.89 (8) |
C47A—C46A—H46A | 119.8 | F12—Sb2—F7 | 90.82 (7) |
C46A—C47A—C48A | 119.1 (9) | F11—Sb2—F9 | 90.85 (8) |
C46A—C47A—H47A | 120.5 | F12—Sb2—F9 | 89.42 (7) |
C48A—C47A—H47A | 120.5 | F7—Sb2—F9 | 179.13 (7) |
C49A—C48A—C47A | 119.6 (9) | F11—Sb2—F10 | 88.92 (8) |
C49A—C48A—H48A | 120.2 | F12—Sb2—F10 | 90.06 (7) |
C47A—C48A—H48A | 120.2 | F7—Sb2—F10 | 88.75 (7) |
N5A—C49A—C48A | 118.9 (7) | F9—Sb2—F10 | 90.41 (7) |
N5A—C49A—H49A | 120.5 | F11—Sb2—F8 | 90.49 (8) |
C48A—C49A—H49A | 120.5 | F12—Sb2—F8 | 90.51 (7) |
O2—Fe2—N8 | 98.60 (6) | F7—Sb2—F8 | 89.56 (7) |
O2—Fe2—N6 | 97.66 (6) | F9—Sb2—F8 | 91.28 (7) |
N8—Fe2—N6 | 163.73 (6) | F10—Sb2—F8 | 178.22 (7) |
O2—Fe2—N9 | 101.27 (6) | Cl4S—C2S—Cl3S | 112.19 (14) |
N8—Fe2—N9 | 88.83 (6) | Cl4S—C2S—H2SA | 109.2 |
N6—Fe2—N9 | 88.31 (6) | Cl3S—C2S—H2SA | 109.2 |
O2—Fe2—N7 | 101.33 (6) | Cl4S—C2S—H2SB | 109.2 |
N8—Fe2—N7 | 88.12 (6) | Cl3S—C2S—H2SB | 109.2 |
N6—Fe2—N7 | 88.40 (6) | H2SA—C2S—H2SB | 107.9 |
N9—Fe2—N7 | 157.40 (6) | Cl6S—C3S—Cl5S | 113.39 (17) |
N10A—O2—Fe2 | 121.7 (2) | Cl6S—C3S—H3SA | 108.9 |
N10—O2—Fe2 | 122.08 (13) | Cl5S—C3S—H3SA | 108.9 |
C50—N6—C53 | 106.14 (15) | Cl6S—C3S—H3SB | 108.9 |
C50—N6—Fe2 | 124.44 (12) | Cl5S—C3S—H3SB | 108.9 |
C53—N6—Fe2 | 125.67 (12) | H3SA—C3S—H3SB | 107.7 |
C58—N7—C55 | 105.78 (14) | Cl1S—C1S—Cl2S | 111.83 (16) |
C58—N7—Fe2 | 126.53 (12) | Cl1S—C1S—H1SA | 109.3 |
C55—N7—Fe2 | 127.56 (12) | Cl2S—C1S—H1SA | 109.3 |
C63—N8—C60 | 105.74 (15) | Cl1S—C1S—H1SB | 109.3 |
C63—N8—Fe2 | 126.18 (12) | Cl2S—C1S—H1SB | 109.3 |
C60—N8—Fe2 | 125.55 (12) | H1SA—C1S—H1SB | 107.9 |
C68—N9—C65 | 105.80 (15) | Cl8S—C4S—Cl7S | 113.00 (17) |
C68—N9—Fe2 | 126.64 (12) | Cl8S—C4S—H4SA | 109.0 |
C65—N9—Fe2 | 127.35 (12) | Cl7S—C4S—H4SA | 109.0 |
N6—C50—C69 | 125.69 (17) | Cl8S—C4S—H4SB | 109.0 |
N6—C50—C51 | 109.66 (16) | Cl7S—C4S—H4SB | 109.0 |
C69—C50—C51 | 124.58 (17) | H4SA—C4S—H4SB | 107.8 |
C4—N1—C1—C20 | 174.47 (17) | C53—N6—C50—C69 | 174.13 (18) |
Fe1—N1—C1—C20 | −24.4 (3) | Fe2—N6—C50—C69 | −26.7 (3) |
C4—N1—C1—C2 | −3.4 (2) | C53—N6—C50—C51 | −3.1 (2) |
Fe1—N1—C1—C2 | 157.81 (13) | Fe2—N6—C50—C51 | 156.02 (13) |
N1—C1—C2—C3 | 1.3 (2) | N6—C50—C51—C52 | 2.4 (2) |
C20—C1—C2—C3 | −176.52 (18) | C69—C50—C51—C52 | −174.86 (18) |
C1—C2—C3—C4 | 1.2 (2) | C50—C51—C52—C53 | −0.7 (2) |
C1—N1—C4—C5 | −170.92 (18) | C50—N6—C53—C54 | −176.38 (17) |
Fe1—N1—C4—C5 | 27.6 (3) | Fe2—N6—C53—C54 | 24.8 (3) |
C1—N1—C4—C3 | 4.1 (2) | C50—N6—C53—C52 | 2.7 (2) |
Fe1—N1—C4—C3 | −157.31 (13) | Fe2—N6—C53—C52 | −156.14 (13) |
C2—C3—C4—N1 | −3.4 (2) | C51—C52—C53—N6 | −1.2 (2) |
C2—C3—C4—C5 | 171.67 (19) | C51—C52—C53—C54 | 177.86 (18) |
N1—C4—C5—C6 | −4.1 (3) | N6—C53—C54—C55 | −8.4 (3) |
C3—C4—C5—C6 | −178.44 (18) | C52—C53—C54—C55 | 172.62 (18) |
N1—C4—C5—C21 | 175.51 (17) | N6—C53—C54—C70 | 173.09 (17) |
C3—C4—C5—C21 | 1.2 (3) | C52—C53—C54—C70 | −5.9 (3) |
C9—N2—C6—C5 | −173.63 (18) | C58—N7—C55—C54 | −171.58 (17) |
Fe1—N2—C6—C5 | 4.1 (3) | Fe2—N7—C55—C54 | 4.4 (3) |
C9—N2—C6—C7 | 4.2 (2) | C58—N7—C55—C56 | 4.2 (2) |
Fe1—N2—C6—C7 | −178.11 (12) | Fe2—N7—C55—C56 | −179.78 (12) |
C4—C5—C6—N2 | −12.7 (3) | C53—C54—C55—N7 | −7.0 (3) |
C21—C5—C6—N2 | 167.67 (17) | C70—C54—C55—N7 | 171.48 (16) |
C4—C5—C6—C7 | 169.81 (18) | C53—C54—C55—C56 | 177.87 (17) |
C21—C5—C6—C7 | −9.8 (3) | C70—C54—C55—C56 | −3.7 (3) |
N2—C6—C7—C8 | −2.3 (2) | N7—C55—C56—C57 | −2.9 (2) |
C5—C6—C7—C8 | 175.52 (18) | C54—C55—C56—C57 | 172.86 (18) |
C6—C7—C8—C9 | −0.5 (2) | C55—C56—C57—C58 | 0.5 (2) |
C6—N2—C9—C10 | 171.94 (17) | C55—N7—C58—C59 | 174.59 (17) |
Fe1—N2—C9—C10 | −5.8 (3) | Fe2—N7—C58—C59 | −1.5 (3) |
C6—N2—C9—C8 | −4.5 (2) | C55—N7—C58—C57 | −3.9 (2) |
Fe1—N2—C9—C8 | 177.83 (12) | Fe2—N7—C58—C57 | 179.99 (12) |
C7—C8—C9—N2 | 3.1 (2) | C56—C57—C58—N7 | 2.2 (2) |
C7—C8—C9—C10 | −173.33 (18) | C56—C57—C58—C59 | −176.35 (18) |
N2—C9—C10—C11 | 9.0 (3) | N7—C58—C59—C60 | 12.1 (3) |
C8—C9—C10—C11 | −175.11 (18) | C57—C58—C59—C60 | −169.62 (18) |
N2—C9—C10—C27 | −169.05 (17) | N7—C58—C59—C76 | −167.85 (17) |
C8—C9—C10—C27 | 6.8 (3) | C57—C58—C59—C76 | 10.5 (3) |
C14—N3—C11—C10 | 176.53 (17) | C63—N8—C60—C59 | 172.27 (18) |
Fe1—N3—C11—C10 | −24.0 (3) | Fe2—N8—C60—C59 | −24.9 (3) |
C14—N3—C11—C12 | −2.3 (2) | C63—N8—C60—C61 | −3.4 (2) |
Fe1—N3—C11—C12 | 157.18 (13) | Fe2—N8—C60—C61 | 159.41 (13) |
C9—C10—C11—N3 | 6.6 (3) | C58—C59—C60—N8 | 1.8 (3) |
C27—C10—C11—N3 | −175.35 (16) | C76—C59—C60—N8 | −178.27 (17) |
C9—C10—C11—C12 | −174.72 (18) | C58—C59—C60—C61 | 176.81 (18) |
C27—C10—C11—C12 | 3.3 (3) | C76—C59—C60—C61 | −3.3 (3) |
N3—C11—C12—C13 | 1.1 (2) | N8—C60—C61—C62 | 3.0 (2) |
C10—C11—C12—C13 | −177.70 (18) | C59—C60—C61—C62 | −172.68 (18) |
C11—C12—C13—C14 | 0.5 (2) | C60—C61—C62—C63 | −1.3 (2) |
C11—N3—C14—C15 | −174.93 (17) | C60—N8—C63—C64 | −176.78 (18) |
Fe1—N3—C14—C15 | 25.1 (2) | Fe2—N8—C63—C64 | 20.6 (3) |
C11—N3—C14—C13 | 2.6 (2) | C60—N8—C63—C62 | 2.6 (2) |
Fe1—N3—C14—C13 | −157.34 (12) | Fe2—N8—C63—C62 | −160.06 (13) |
C12—C13—C14—N3 | −2.0 (2) | C61—C62—C63—N8 | −0.8 (2) |
C12—C13—C14—C15 | 175.58 (18) | C61—C62—C63—C64 | 178.56 (18) |
N3—C14—C15—C16 | −1.3 (3) | N8—C63—C64—C65 | −7.6 (3) |
C13—C14—C15—C16 | −178.43 (18) | C62—C63—C64—C65 | 173.09 (18) |
N3—C14—C15—C33 | 178.99 (16) | N8—C63—C64—C82 | 172.15 (17) |
C13—C14—C15—C33 | 1.8 (3) | C62—C63—C64—C82 | −7.1 (3) |
C19—N4—C16—C15 | −175.67 (17) | C68—N9—C65—C64 | −173.62 (18) |
Fe1—N4—C16—C15 | 0.1 (3) | Fe2—N9—C65—C64 | 1.4 (3) |
C19—N4—C16—C17 | 3.4 (2) | C68—N9—C65—C66 | 3.0 (2) |
Fe1—N4—C16—C17 | 179.11 (12) | Fe2—N9—C65—C66 | 178.02 (13) |
C14—C15—C16—N4 | −12.2 (3) | C63—C64—C65—N9 | −4.0 (3) |
C33—C15—C16—N4 | 167.51 (17) | C82—C64—C65—N9 | 176.28 (17) |
C14—C15—C16—C17 | 168.85 (18) | C63—C64—C65—C66 | 179.92 (19) |
C33—C15—C16—C17 | −11.4 (3) | C82—C64—C65—C66 | 0.2 (3) |
N4—C16—C17—C18 | −1.4 (2) | N9—C65—C66—C67 | −2.1 (2) |
C15—C16—C17—C18 | 177.64 (17) | C64—C65—C66—C67 | 174.50 (19) |
C16—C17—C18—C19 | −1.1 (2) | C65—C66—C67—C68 | 0.4 (2) |
C16—N4—C19—C20 | 171.33 (17) | C65—N9—C68—C69 | 175.30 (18) |
Fe1—N4—C19—C20 | −4.3 (3) | Fe2—N9—C68—C69 | 0.2 (3) |
C16—N4—C19—C18 | −4.03 (19) | C65—N9—C68—C67 | −2.7 (2) |
Fe1—N4—C19—C18 | −179.66 (12) | Fe2—N9—C68—C67 | −177.81 (13) |
C17—C18—C19—N4 | 3.3 (2) | C66—C67—C68—N9 | 1.5 (2) |
C17—C18—C19—C20 | −172.13 (18) | C66—C67—C68—C69 | −176.59 (19) |
N4—C19—C20—C1 | 5.1 (3) | N9—C68—C69—C50 | 10.1 (3) |
C18—C19—C20—C1 | 179.71 (17) | C67—C68—C69—C50 | −172.11 (18) |
N4—C19—C20—C39 | −175.05 (16) | N9—C68—C69—C88 | −169.53 (17) |
C18—C19—C20—C39 | −0.4 (3) | C67—C68—C69—C88 | 8.2 (3) |
N1—C1—C20—C19 | 10.0 (3) | N6—C50—C69—C68 | 4.0 (3) |
C2—C1—C20—C19 | −172.46 (18) | C51—C50—C69—C68 | −179.12 (18) |
N1—C1—C20—C39 | −169.87 (17) | N6—C50—C69—C88 | −176.33 (17) |
C2—C1—C20—C39 | 7.6 (3) | C51—C50—C69—C88 | 0.6 (3) |
C4—C5—C21—C26 | 123.6 (2) | C55—C54—C70—C75 | −57.1 (2) |
C6—C5—C21—C26 | −56.7 (2) | C53—C54—C70—C75 | 121.5 (2) |
C4—C5—C21—C22 | −58.0 (3) | C55—C54—C70—C71 | 122.9 (2) |
C6—C5—C21—C22 | 121.7 (2) | C53—C54—C70—C71 | −58.6 (2) |
C26—C21—C22—C23 | −0.4 (3) | C75—C70—C71—C72 | −0.5 (3) |
C5—C21—C22—C23 | −178.83 (18) | C54—C70—C71—C72 | 179.60 (18) |
C21—C22—C23—C24 | 0.1 (3) | C70—C71—C72—C73 | 0.4 (3) |
C22—C23—C24—C25 | 0.5 (3) | C71—C72—C73—C74 | −0.1 (3) |
C23—C24—C25—C26 | −0.7 (3) | C72—C73—C74—C75 | −0.2 (3) |
C24—C25—C26—C21 | 0.4 (3) | C71—C70—C75—C74 | 0.2 (3) |
C22—C21—C26—C25 | 0.2 (3) | C54—C70—C75—C74 | −179.85 (18) |
C5—C21—C26—C25 | 178.63 (19) | C73—C74—C75—C70 | 0.1 (3) |
C9—C10—C27—C32 | −125.0 (2) | C58—C59—C76—C81 | −122.27 (19) |
C11—C10—C27—C32 | 56.9 (3) | C60—C59—C76—C81 | 57.8 (2) |
C9—C10—C27—C28 | 53.8 (2) | C58—C59—C76—C77 | 56.8 (2) |
C11—C10—C27—C28 | −124.3 (2) | C60—C59—C76—C77 | −123.2 (2) |
C32—C27—C28—C29 | 0.8 (3) | C81—C76—C77—C78 | 0.4 (3) |
C10—C27—C28—C29 | −177.97 (19) | C59—C76—C77—C78 | −178.71 (18) |
C27—C28—C29—C30 | −0.6 (3) | C76—C77—C78—C79 | −0.9 (3) |
C28—C29—C30—C31 | −0.1 (3) | C77—C78—C79—C80 | 0.3 (3) |
C29—C30—C31—C32 | 0.5 (3) | C78—C79—C80—C81 | 0.7 (3) |
C30—C31—C32—C27 | −0.2 (3) | C79—C80—C81—C76 | −1.2 (3) |
C28—C27—C32—C31 | −0.5 (3) | C77—C76—C81—C80 | 0.7 (3) |
C10—C27—C32—C31 | 178.32 (18) | C59—C76—C81—C80 | 179.70 (18) |
C14—C15—C33—C38 | 121.0 (2) | C65—C64—C82—C87 | −69.6 (3) |
C16—C15—C33—C38 | −58.7 (2) | C63—C64—C82—C87 | 110.6 (2) |
C14—C15—C33—C34 | −59.5 (2) | C65—C64—C82—C83 | 111.9 (2) |
C16—C15—C33—C34 | 120.7 (2) | C63—C64—C82—C83 | −67.9 (3) |
C38—C33—C34—C35 | −0.2 (3) | C87—C82—C83—C84 | 2.8 (3) |
C15—C33—C34—C35 | −179.62 (18) | C64—C82—C83—C84 | −178.73 (19) |
C33—C34—C35—C36 | 0.2 (3) | C82—C83—C84—C85 | −1.9 (3) |
C34—C35—C36—C37 | −0.1 (3) | C83—C84—C85—C86 | −0.4 (4) |
C35—C36—C37—C38 | 0.1 (3) | C84—C85—C86—C87 | 1.6 (4) |
C34—C33—C38—C37 | 0.2 (3) | C85—C86—C87—C82 | −0.7 (4) |
C15—C33—C38—C37 | 179.64 (19) | C83—C82—C87—C86 | −1.5 (4) |
C36—C37—C38—C33 | −0.2 (3) | C64—C82—C87—C86 | −180.0 (2) |
C19—C20—C39—C44 | −122.2 (2) | C68—C69—C88—C93 | −122.5 (2) |
C1—C20—C39—C44 | 57.7 (2) | C50—C69—C88—C93 | 57.8 (3) |
C19—C20—C39—C40 | 57.3 (2) | C68—C69—C88—C89 | 57.9 (3) |
C1—C20—C39—C40 | −122.8 (2) | C50—C69—C88—C89 | −121.8 (2) |
C44—C39—C40—C41 | 0.3 (3) | C93—C88—C89—C90 | −0.4 (3) |
C20—C39—C40—C41 | −179.23 (18) | C69—C88—C89—C90 | 179.16 (19) |
C39—C40—C41—C42 | 0.0 (3) | C88—C89—C90—C91 | −0.1 (3) |
C40—C41—C42—C43 | −0.5 (3) | C89—C90—C91—C92 | 0.2 (3) |
C41—C42—C43—C44 | 0.7 (3) | C90—C91—C92—C93 | 0.1 (3) |
C42—C43—C44—C39 | −0.3 (3) | C91—C92—C93—C88 | −0.6 (3) |
C40—C39—C44—C43 | −0.2 (3) | C89—C88—C93—C92 | 0.7 (3) |
C20—C39—C44—C43 | 179.37 (18) | C69—C88—C93—C92 | −178.84 (19) |
N5A—O1—N5—C45 | −98.6 (3) | N10A—O2—N10—C94 | −96.1 (3) |
Fe1—O1—N5—C45 | 91.5 (3) | Fe2—O2—N10—C94 | 88.2 (3) |
N5A—O1—N5—C49 | 79.3 (3) | N10A—O2—N10—C98 | 82.2 (4) |
Fe1—O1—N5—C49 | −90.6 (3) | Fe2—O2—N10—C98 | −93.5 (3) |
O1—N5—C45—C46 | 178.7 (5) | O2—N10—C98—C97 | −179.1 (5) |
C49—N5—C45—C46 | 0.9 (7) | C94—N10—C98—C97 | −0.8 (6) |
N5—C45—C46—C47 | −0.6 (11) | N10—C98—C97—C96 | −0.1 (10) |
C45—C46—C47—C48 | 0.2 (13) | C98—C97—C96—C95 | 0.6 (12) |
C46—C47—C48—C49 | −0.1 (12) | C97—C96—C95—C94 | −0.4 (13) |
O1—N5—C49—C48 | −178.6 (5) | O2—N10—C94—C95 | 179.3 (6) |
C45—N5—C49—C48 | −0.8 (6) | C98—N10—C94—C95 | 1.1 (7) |
C47—C48—C49—N5 | 0.4 (10) | C96—C95—C94—N10 | −0.5 (12) |
N5—O1—N5A—C49A | 99.4 (5) | N10—O2—N10A—C98A | 94.3 (5) |
Fe1—O1—N5A—C49A | −90.9 (5) | Fe2—O2—N10A—C98A | −90.0 (5) |
N5—O1—N5A—C45A | −81.3 (5) | N10—O2—N10A—C94A | −84.1 (5) |
Fe1—O1—N5A—C45A | 88.4 (5) | Fe2—O2—N10A—C94A | 91.6 (5) |
O1—N5A—C45A—C46A | −178.4 (12) | O2—N10A—C94A—C95A | 178.5 (13) |
C49A—N5A—C45A—C46A | 0.9 (14) | C98A—N10A—C94A—C95A | 0.2 (15) |
N5A—C45A—C46A—C47A | 0 (2) | N10A—C94A—C95A—C96A | 0 (3) |
C45A—C46A—C47A—C48A | 1 (3) | C94A—C95A—C96A—C97A | 2 (3) |
C46A—C47A—C48A—C49A | −3 (3) | C95A—C96A—C97A—C98A | −4 (3) |
O1—N5A—C49A—C48A | 176.0 (14) | O2—N10A—C98A—C97A | 179.4 (11) |
C45A—N5A—C49A—C48A | −3.3 (16) | C94A—N10A—C98A—C97A | −2.3 (14) |
C47A—C48A—C49A—N5A | 4 (3) | C96A—C97A—C98A—N10A | 4 (2) |