Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S010876810401451X/na5020sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S010876810401451X/na5020sup2.fcf |
CCDC reference: 255078
Program(s) used to solve structure: SIR 97 (Altomare et al., 1997); program(s) used to refine structure: Jana2000 (Petricek and Dusek, 2000); software used to prepare material for publication: Jana2000 (Petricek and Dusek, 2000).
Ba−C74[Co(OEP)](C6H6)2 | F(000) = 3372 |
Mr = 1774.1 | Dx = 1.607 (1) Mg m−3 |
Monoclinic, C2 | Synchrotron radiation, λ = 0.643 Å |
Hall symbol: C 2y | Cell parameters from 1000 reflections |
a = 25.169 (3) Å | θ = 1–17° |
b = 15.018 (3) Å | µ = 0.63 mm−1 |
c = 19.429 (4) Å | T = 100 K |
β = 93.30 (2)° | Rhombic, dark red |
V = 7332 (2) Å3 | 0.04 × 0.04 × 0.02 mm |
Z = 4 |
Huber four circle / Bruker Smart 6000 CCD diffractometer | 7590 reflections with I > 3σ(I) |
Radiation source: accelerator, synchroton | Rint = 0.132 |
Si (111) monochromator | θmax = 17.0°, θmin = 1.0° |
ϕ scan, 0.3deg/fram, 20s/frame, ϕ = 0 – 360 deg | h = −22→22 |
18394 measured reflections | k = −11→13 |
18394 independent reflections | l = −17→17 |
Refinement on F | Weighting scheme based on measured s.u.'s w = 1/σ2(F) |
R[F2 > 2σ(F2)] = 0.131 | (Δ/σ)max = 0.148 |
wR(F2) = 0.186 | Δρmax = 1.70 e Å−3 |
S = 2.44 | Δρmin = −3.15 e Å−3 |
18394 reflections | Extinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) |
97 parameters | Extinction coefficient: 0 |
Ba−C74[Co(OEP)](C6H6)2 | V = 7332 (2) Å3 |
Mr = 1774.1 | Z = 4 |
Monoclinic, C2 | Synchrotron radiation, λ = 0.643 Å |
a = 25.169 (3) Å | µ = 0.63 mm−1 |
b = 15.018 (3) Å | T = 100 K |
c = 19.429 (4) Å | 0.04 × 0.04 × 0.02 mm |
β = 93.30 (2)° |
Huber four circle / Bruker Smart 6000 CCD diffractometer | 7590 reflections with I > 3σ(I) |
18394 measured reflections | Rint = 0.132 |
18394 independent reflections | θmax = 17.0° |
R[F2 > 2σ(F2)] = 0.131 | 97 parameters |
wR(F2) = 0.186 | (Δ/σ)max = 0.148 |
S = 2.44 | Δρmax = 1.70 e Å−3 |
18394 reflections | Δρmin = −3.15 e Å−3 |
Refinement. 1) the following - dummy - positions were part of the rigid body definition Grava C 0.2920 (3) −0.0206 (14) 0.3048 (4) Uani 0.0210 (6) 4 0 d.. . Gravb C 0.2918 (3) −0.0099 (13) 0.3103 (4) Uani 0.0210 (6) 4 0 d.. . the anisotropic displacement parameters correspond to the values obtained from TLS-refinement Grava C 0.0208 (8) 0.0279 (15) 0.0139 (6) 0.0063 (9) −0.0038 (6) −0.0014 (4) Gravb C 0.0261 (13) 0.0176 (10) 0.0204 (9) 0.0030 (4) 0.0105 (11) −0.0016 (4) 2) the y-coordinate of C91A was fixed in order to fix the origin (which is not automated in Jana2000) 3) comment on higher symmetry reported: the Co(OEP) part of the structure fulfills 2/m symmetry but the fullerene part does not. Twin refinement in C2 and testing in test in C2/m significantly prove the space group symmetry C2/m see Friese et al. Acta Cryst. B, in preparation Validation Reply Form as proposed by CHECKCIF (checkcif@iucr.ac.uk) _vrf_THETM01_I PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550 RESPONSE: Intensities were recorded on a micro crystal using synchrotron radiation. The data quality is limited due to the ptroblems typically encountered in crystal structure analysis of this compound class. _vrf_PLAT021_I PROBLEM: Ratio Unique / Expected Reflections too High ··· 6.01 RESPONSE: The value is due to averaging the intensity data corresponding to point group symmetry 2. _vrf_PLAT023_I PROBLEM: Resolution (too) Low [sin(th)/Lambda < 0.6]···.. 17.02 Deg. RESPONSE: see above _vrf_PLAT027_I PROBLEM: _diffrn_reflns_theta_full (too) Low ············ 17.02 Deg. RESPONSE: see above _vrf_PLAT432_I PROBLEM: Short Inter X···Y Contact C91A.. C93A.. 2.25 A ng. RESPONSE: The limited data quality does not allow to a precise localization of the solvent molecule atoms. Anyhow, these positions should be part of the structure model and the refinement! _vrf_PLAT773_I PROBLEM: Suspect C—C Bond in CIF: C91A –C92A.. 2.68 A ng. RESPONSE: see above |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Co | 0.51809 (7) | 0 | −0.08479 (9) | 0.0153 (5)* | |
Baa | 0.3338 (4) | 0.0350 (6) | 0.3147 (6) | 0.195 (2) | 0.383 (4) |
Bab | 0.3252 (2) | −0.0732 (4) | 0.3017 (4) | 0.195 (2) | 0.617 (4) |
C91a | 0.5617 (10) | 0.3769 (15) | −0.4732 (13) | 0.074 (2)* | |
C91b | 0.5578 (10) | −0.3595 (16) | −0.5044 (13) | 0.074 (2)* | |
C92a | 0.5294 (10) | 0.3560 (15) | −0.4473 (13) | 0.074 (2)* | |
C92b | 0.5186 (10) | −0.3814 (14) | −0.4138 (12) | 0.074 (2)* | |
C93a | 0.4808 (11) | 0.3609 (14) | −0.4208 (12) | 0.074 (2)* | |
C93b | 0.4647 (9) | −0.3644 (15) | −0.4572 (14) | 0.074 (2)* | |
C94 | 0.6209 (7) | 0.5196 (13) | −0.3178 (10) | 0.074 (2)* | |
C95 | 0.6585 (7) | 0.5198 (13) | −0.3602 (9) | 0.074 (2)* | |
C96 | 0.7216 (7) | 0.4784 (15) | −0.3345 (9) | 0.074 (2)* | |
C97 | 0.7377 (6) | 0.4795 (16) | −0.2754 (10) | 0.074 (2)* | |
C98 | 0.6920 (6) | 0.4848 (19) | −0.2158 (8) | 0.074 (2)* | |
C99 | 0.6408 (6) | 0.5095 (18) | −0.2377 (9) | 0.074 (2)* | |
N81a | 0.57555 (19) | −0.0050 (4) | −0.0084 (3) | 0.0255 (8) | |
C82a | 0.6006 (3) | −0.0793 (5) | 0.0214 (4) | 0.0293 (9) | |
C83a | 0.6424 (3) | −0.0491 (5) | 0.0714 (3) | 0.0354 (11) | |
C84a | 0.5926 (3) | −0.1713 (4) | 0.0083 (4) | 0.0324 (9) | |
C85a | 0.6797 (3) | −0.1128 (5) | 0.1129 (4) | 0.0451 (15) | |
C86a | 0.7248 (3) | −0.1457 (5) | 0.0668 (4) | 0.0507 (16) | |
N81/1a | 0.52077 (15) | −0.1399 (5) | −0.08657 (19) | 0.0262 (8) | |
C82/1a | 0.4915 (3) | −0.1951 (5) | −0.1321 (4) | 0.0305 (8) | |
C83/1a | 0.5079 (3) | −0.2872 (5) | −0.1191 (3) | 0.0382 (10) | |
C84/1a | 0.4530 (3) | −0.1741 (4) | −0.1858 (4) | 0.0324 (9) | |
C85/1a | 0.4852 (3) | −0.3666 (5) | −0.1611 (4) | 0.0495 (14) | |
C86/1a | 0.5128 (3) | −0.3725 (5) | −0.2313 (4) | 0.0546 (14) | |
N81/2a | 0.46350 (19) | −0.0073 (4) | −0.1642 (3) | 0.0255 (8) | |
C82/2a | 0.4428 (3) | −0.0825 (5) | −0.1979 (4) | 0.0293 (9) | |
C83/2a | 0.4071 (3) | −0.0539 (5) | −0.2557 (3) | 0.0353 (11) | |
C85/2a | 0.3782 (3) | −0.1189 (5) | −0.3061 (4) | 0.0450 (15) | |
C86/2a | 0.4175 (3) | −0.1519 (5) | −0.3604 (4) | 0.0501 (17) | |
C82/3a | 0.4414 (3) | 0.0671 (5) | −0.1976 (4) | 0.0293 (9) | |
C83/3a | 0.4062 (3) | 0.0371 (5) | −0.2555 (3) | 0.0353 (11) | |
C84/3a | 0.4499 (3) | 0.1591 (4) | −0.1851 (4) | 0.0324 (9) | |
C85/3a | 0.3762 (3) | 0.1010 (5) | −0.3057 (4) | 0.0450 (15) | |
C86/3a | 0.4148 (3) | 0.1365 (5) | −0.3598 (4) | 0.0501 (17) | |
N81/4a | 0.51828 (15) | 0.1275 (5) | −0.08605 (19) | 0.0262 (8) | |
C82/4a | 0.4879 (3) | 0.1815 (5) | −0.1313 (4) | 0.0305 (8) | |
C83/4a | 0.5026 (3) | 0.2744 (5) | −0.1180 (3) | 0.0382 (10) | |
C85/4a | 0.4785 (3) | 0.3529 (5) | −0.1597 (4) | 0.0495 (14) | |
C86/4a | 0.5060 (3) | 0.3609 (5) | −0.2298 (4) | 0.0546 (14) | |
C82/5a | 0.5506 (3) | 0.1828 (5) | −0.0442 (4) | 0.0305 (8) | |
C83/5a | 0.5408 (3) | 0.2752 (5) | −0.0650 (3) | 0.0383 (10) | |
C84/5a | 0.5895 (3) | 0.1619 (4) | 0.0090 (4) | 0.0324 (9) | |
C85/5a | 0.5707 (3) | 0.3547 (5) | −0.0316 (4) | 0.0496 (14) | |
C86/5a | 0.6268 (3) | 0.3633 (5) | −0.0618 (4) | 0.0549 (14) | |
C82/6a | 0.5992 (3) | 0.0703 (5) | 0.0217 (4) | 0.0293 (9) | |
C83/6a | 0.6416 (3) | 0.0419 (5) | 0.0716 (3) | 0.0354 (11) | |
C85/6a | 0.6777 (3) | 0.1071 (5) | 0.1133 (4) | 0.0451 (15) | |
C86/6a | 0.7221 (3) | 0.1427 (5) | 0.0673 (4) | 0.0507 (16) | |
C82/7a | 0.5541 (3) | −0.1938 (5) | −0.0449 (4) | 0.0305 (8) | |
C83/7a | 0.5460 (3) | −0.2864 (5) | −0.0661 (3) | 0.0383 (10) | |
C85/7a | 0.5774 (3) | −0.3647 (5) | −0.0330 (4) | 0.0496 (14) | |
C86/7a | 0.6337 (3) | −0.3700 (5) | −0.0632 (4) | 0.0549 (14) | |
C1a | 0.2202 (3) | −0.1945 (6) | 0.4247 (4) | 0.148 (3) | 0.470 (7) |
C2a | 0.2247 (3) | −0.2482 (6) | 0.2405 (4) | 0.152 (3) | 0.470 (7) |
C3a | 0.2847 (3) | −0.2714 (6) | 0.3683 (4) | 0.152 (3) | 0.470 (7) |
C4a | 0.1602 (3) | −0.1713 (6) | 0.2969 (4) | 0.148 (3) | 0.470 (7) |
C5a | 0.1821 (3) | −0.1267 (6) | 0.4176 (4) | 0.144 (3) | 0.470 (7) |
C6a | 0.2791 (3) | −0.2670 (6) | 0.2409 (4) | 0.150 (3) | 0.470 (7) |
C7a | 0.3097 (3) | −0.2788 (6) | 0.3061 (4) | 0.150 (3) | 0.470 (7) |
C8a | 0.1515 (3) | −0.1149 (6) | 0.3525 (4) | 0.144 (3) | 0.470 (7) |
C9a | 0.1984 (3) | −0.2426 (6) | 0.3045 (4) | 0.156 (4) | 0.470 (7) |
C10a | 0.2283 (3) | −0.2542 (6) | 0.3681 (4) | 0.156 (4) | 0.470 (7) |
C11a | 0.2714 (3) | −0.1749 (6) | 0.4599 (4) | 0.140 (2) | 0.470 (7) |
C12a | 0.2027 (3) | −0.1806 (6) | 0.1935 (4) | 0.141 (2) | 0.470 (7) |
C13a | 0.3114 (3) | −0.2226 (6) | 0.4249 (4) | 0.141 (2) | 0.470 (7) |
C14a | 0.1627 (3) | −0.1329 (6) | 0.2285 (4) | 0.140 (2) | 0.470 (7) |
C15a | 0.2823 (3) | −0.0903 (6) | 0.4910 (4) | 0.133 (3) | 0.470 (7) |
C16a | 0.2345 (3) | −0.1375 (6) | 0.1450 (4) | 0.136 (3) | 0.470 (7) |
C17a | 0.3637 (3) | −0.1874 (6) | 0.4199 (4) | 0.136 (3) | 0.470 (7) |
C18a | 0.1531 (3) | −0.0404 (6) | 0.2162 (4) | 0.133 (3) | 0.470 (7) |
C19a | 0.2414 (3) | −0.0204 (6) | 0.4846 (4) | 0.133 (3) | 0.470 (7) |
C20a | 0.2915 (3) | −0.1595 (6) | 0.1450 (4) | 0.136 (3) | 0.470 (7) |
C21a | 0.3900 (3) | −0.1976 (6) | 0.3547 (4) | 0.136 (3) | 0.470 (7) |
C22a | 0.1428 (3) | 0.0177 (6) | 0.2749 (4) | 0.133 (3) | 0.470 (7) |
C23a | 0.1922 (3) | −0.0403 (6) | 0.4476 (4) | 0.138 (3) | 0.470 (7) |
C24a | 0.3125 (3) | −0.2238 (6) | 0.1934 (4) | 0.143 (3) | 0.470 (7) |
C25a | 0.3622 (3) | −0.2430 (6) | 0.2990 (4) | 0.143 (3) | 0.470 (7) |
C26a | 0.1425 (3) | −0.0211 (6) | 0.3419 (4) | 0.138 (3) | 0.470 (7) |
C27a | 0.1670 (3) | 0.0243 (6) | 0.4012 (4) | 0.135 (3) | 0.470 (7) |
C28a | 0.3638 (3) | −0.2104 (6) | 0.2292 (4) | 0.139 (3) | 0.470 (7) |
C29a | 0.3370 (3) | −0.0649 (6) | 0.4978 (4) | 0.140 (3) | 0.470 (7) |
C30a | 0.2173 (3) | −0.0510 (6) | 0.1231 (4) | 0.140 (3) | 0.470 (7) |
C31a | 0.3770 (3) | −0.1127 (6) | 0.4629 (4) | 0.140 (3) | 0.470 (7) |
C32a | 0.1773 (3) | −0.0033 (6) | 0.1581 (4) | 0.140 (3) | 0.470 (7) |
C33a | 0.3529 (3) | 0.0281 (6) | 0.5015 (4) | 0.149 (3) | 0.470 (7) |
C34a | 0.2543 (3) | 0.0141 (6) | 0.0980 (4) | 0.149 (3) | 0.470 (7) |
C35a | 0.4174 (3) | −0.0488 (6) | 0.4451 (4) | 0.149 (3) | 0.470 (7) |
C36a | 0.1898 (3) | 0.0910 (6) | 0.1544 (4) | 0.149 (3) | 0.470 (7) |
C37a | 0.3137 (3) | 0.0939 (6) | 0.4938 (4) | 0.147 (3) | 0.470 (7) |
C38a | 0.3085 (3) | −0.0070 (6) | 0.0997 (4) | 0.146 (3) | 0.470 (7) |
C39a | 0.4413 (3) | −0.0583 (6) | 0.3823 (4) | 0.146 (3) | 0.470 (7) |
C40a | 0.1809 (3) | 0.1452 (6) | 0.2112 (4) | 0.147 (3) | 0.470 (7) |
C41a | 0.2583 (3) | 0.0705 (6) | 0.4859 (4) | 0.140 (3) | 0.470 (7) |
C42a | 0.3273 (3) | −0.0932 (6) | 0.1224 (4) | 0.140 (3) | 0.470 (7) |
C43a | 0.4283 (3) | −0.1322 (6) | 0.3373 (4) | 0.140 (3) | 0.470 (7) |
C44a | 0.1573 (3) | 0.1095 (6) | 0.2710 (4) | 0.140 (3) | 0.470 (7) |
C45a | 0.2330 (3) | 0.1350 (6) | 0.4395 (4) | 0.138 (3) | 0.470 (7) |
C46a | 0.3786 (3) | −0.0799 (6) | 0.1583 (4) | 0.136 (3) | 0.470 (7) |
C47a | 0.4299 (3) | −0.0997 (6) | 0.2674 (4) | 0.136 (3) | 0.470 (7) |
C48a | 0.1817 (3) | 0.1548 (6) | 0.3303 (4) | 0.138 (3) | 0.470 (7) |
C49a | 0.1880 (3) | 0.1118 (6) | 0.3955 (4) | 0.134 (3) | 0.470 (7) |
C50a | 0.3967 (3) | −0.1371 (6) | 0.2131 (4) | 0.134 (3) | 0.470 (7) |
C51a | 0.2374 (3) | 0.1020 (6) | 0.1172 (4) | 0.154 (3) | 0.470 (7) |
C52a | 0.4027 (3) | 0.0382 (6) | 0.4690 (4) | 0.154 (3) | 0.470 (7) |
C53a | 0.4113 (3) | 0.1142 (6) | 0.4277 (4) | 0.155 (3) | 0.470 (7) |
C54a | 0.2758 (3) | 0.1665 (6) | 0.1395 (4) | 0.155 (3) | 0.470 (7) |
C55a | 0.3702 (3) | 0.1808 (6) | 0.4185 (4) | 0.151 (3) | 0.470 (7) |
C56a | 0.3316 (3) | 0.1437 (6) | 0.1427 (4) | 0.148 (3) | 0.470 (7) |
C57a | 0.4347 (3) | 0.1039 (6) | 0.3621 (4) | 0.148 (3) | 0.470 (7) |
C58a | 0.2671 (3) | 0.2206 (6) | 0.1991 (4) | 0.151 (3) | 0.470 (7) |
C59a | 0.3225 (3) | 0.1718 (6) | 0.4515 (4) | 0.149 (3) | 0.470 (7) |
C60a | 0.3479 (3) | 0.0591 (6) | 0.1225 (4) | 0.145 (3) | 0.470 (7) |
C61a | 0.4501 (3) | 0.0197 (6) | 0.3399 (4) | 0.145 (3) | 0.470 (7) |
C62a | 0.2203 (3) | 0.2113 (6) | 0.2340 (4) | 0.149 (3) | 0.470 (7) |
C63a | 0.2725 (3) | 0.1969 (6) | 0.4172 (4) | 0.143 (3) | 0.470 (7) |
C64a | 0.3912 (3) | 0.0140 (6) | 0.1594 (4) | 0.138 (3) | 0.470 (7) |
C65a | 0.4425 (3) | −0.0058 (6) | 0.2687 (4) | 0.138 (3) | 0.470 (7) |
C66a | 0.2212 (3) | 0.2167 (6) | 0.3080 (4) | 0.143 (3) | 0.470 (7) |
C67a | 0.2698 (3) | 0.2305 (6) | 0.3483 (4) | 0.138 (3) | 0.470 (7) |
C68a | 0.4184 (3) | 0.0533 (6) | 0.2184 (4) | 0.132 (3) | 0.470 (7) |
C69a | 0.4008 (3) | 0.1413 (6) | 0.2413 (4) | 0.133 (3) | 0.470 (7) |
C70a | 0.3194 (3) | 0.2384 (6) | 0.3125 (4) | 0.138 (3) | 0.470 (7) |
C71a | 0.4083 (3) | 0.1641 (6) | 0.3125 (4) | 0.140 (3) | 0.470 (7) |
C72a | 0.3173 (3) | 0.2314 (6) | 0.2391 (4) | 0.142 (3) | 0.470 (7) |
C73a | 0.3682 (3) | 0.2118 (6) | 0.3475 (4) | 0.142 (3) | 0.470 (7) |
C74a | 0.3573 (3) | 0.1837 (6) | 0.2041 (4) | 0.140 (3) | 0.470 (7) |
Grava | 0.2923 (3) | −0.0127 (6) | 0.3043 (4) | 0.0250 (6) | 0.00 |
C1b | 0.1329 (3) | −0.0346 (6) | 0.2642 (4) | 0.148 (3) | 0.530 (7) |
C2b | 0.2163 (3) | 0.0133 (6) | 0.1195 (4) | 0.152 (3) | 0.530 (7) |
C3b | 0.1558 (3) | 0.1019 (6) | 0.2186 (4) | 0.152 (3) | 0.530 (7) |
C4b | 0.1934 (3) | −0.1231 (6) | 0.1650 (4) | 0.148 (3) | 0.530 (7) |
C5b | 0.1503 (3) | −0.1220 (6) | 0.2761 (4) | 0.144 (3) | 0.530 (7) |
C6b | 0.2265 (3) | 0.1028 (6) | 0.1355 (4) | 0.150 (3) | 0.530 (7) |
C7b | 0.1957 (3) | 0.1479 (6) | 0.1860 (4) | 0.150 (3) | 0.530 (7) |
C8b | 0.1812 (3) | −0.1672 (6) | 0.2256 (4) | 0.144 (3) | 0.530 (7) |
C9b | 0.1745 (3) | −0.0338 (6) | 0.1517 (4) | 0.156 (4) | 0.530 (7) |
C10b | 0.1443 (3) | 0.0103 (6) | 0.2011 (4) | 0.156 (4) | 0.530 (7) |
C11b | 0.1373 (3) | 0.0290 (6) | 0.3206 (4) | 0.140 (3) | 0.530 (7) |
C12b | 0.2611 (3) | −0.0467 (6) | 0.1128 (4) | 0.141 (3) | 0.530 (7) |
C13b | 0.1515 (3) | 0.1137 (6) | 0.2923 (4) | 0.141 (3) | 0.530 (7) |
C14b | 0.2469 (3) | −0.1313 (6) | 0.1411 (4) | 0.140 (3) | 0.530 (7) |
C15b | 0.1556 (3) | 0.0030 (6) | 0.3885 (4) | 0.133 (3) | 0.530 (7) |
C16b | 0.3147 (3) | −0.0153 (6) | 0.1177 (4) | 0.136 (3) | 0.530 (7) |
C17b | 0.1845 (3) | 0.1752 (6) | 0.3310 (4) | 0.136 (3) | 0.530 (7) |
C18b | 0.2858 (3) | −0.1875 (6) | 0.1752 (4) | 0.133 (3) | 0.530 (7) |
C19b | 0.1726 (3) | −0.0897 (6) | 0.4007 (4) | 0.133 (3) | 0.530 (7) |
C20b | 0.3247 (3) | 0.0794 (6) | 0.1329 (4) | 0.136 (3) | 0.530 (7) |
C21b | 0.2254 (3) | 0.2247 (6) | 0.2957 (4) | 0.136 (3) | 0.530 (7) |
C22b | 0.2719 (3) | −0.2350 (6) | 0.2379 (4) | 0.133 (3) | 0.530 (7) |
C23b | 0.1697 (3) | −0.1501 (6) | 0.3438 (4) | 0.138 (3) | 0.530 (7) |
C24b | 0.2801 (3) | 0.1363 (6) | 0.1417 (4) | 0.143 (2) | 0.530 (7) |
C25b | 0.2301 (3) | 0.2095 (6) | 0.2237 (4) | 0.143 (2) | 0.530 (7) |
C26b | 0.2197 (3) | −0.2233 (6) | 0.2618 (4) | 0.138 (3) | 0.530 (7) |
C27b | 0.2119 (3) | −0.2135 (6) | 0.3345 (4) | 0.135 (3) | 0.530 (7) |
C28b | 0.2818 (3) | 0.2029 (6) | 0.1955 (4) | 0.139 (3) | 0.530 (7) |
C29b | 0.1791 (3) | 0.0716 (6) | 0.4310 (4) | 0.140 (3) | 0.530 (7) |
C30b | 0.3542 (3) | −0.0792 (6) | 0.1391 (4) | 0.140 (3) | 0.530 (7) |
C31b | 0.1933 (3) | 0.1562 (6) | 0.4027 (4) | 0.140 (3) | 0.530 (7) |
C32b | 0.3400 (3) | −0.1639 (6) | 0.1673 (4) | 0.140 (3) | 0.530 (7) |
C33b | 0.2175 (3) | 0.0515 (6) | 0.4876 (4) | 0.149 (4) | 0.530 (7) |
C34b | 0.4048 (3) | −0.0526 (6) | 0.1727 (4) | 0.149 (4) | 0.530 (7) |
C35b | 0.2404 (3) | 0.1880 (6) | 0.4421 (4) | 0.149 (4) | 0.530 (7) |
C36b | 0.3819 (3) | −0.1890 (6) | 0.2182 (4) | 0.149 (4) | 0.530 (7) |
C37b | 0.2342 (3) | −0.0366 (6) | 0.4976 (4) | 0.147 (3) | 0.530 (7) |
C38b | 0.4133 (3) | 0.0375 (6) | 0.1882 (4) | 0.146 (3) | 0.530 (7) |
C39b | 0.2795 (3) | 0.2333 (6) | 0.4075 (4) | 0.146 (3) | 0.530 (7) |
C40b | 0.3680 (3) | −0.2325 (6) | 0.2783 (4) | 0.147 (3) | 0.530 (7) |
C41b | 0.2118 (3) | −0.1072 (6) | 0.4550 (4) | 0.140 (3) | 0.530 (7) |
C42b | 0.3740 (3) | 0.1035 (6) | 0.1682 (4) | 0.140 (3) | 0.530 (7) |
C43b | 0.2722 (3) | 0.2524 (6) | 0.3350 (4) | 0.140 (3) | 0.530 (7) |
C44b | 0.3136 (3) | −0.2561 (6) | 0.2883 (4) | 0.140 (3) | 0.530 (7) |
C45b | 0.2540 (3) | −0.1706 (6) | 0.4457 (4) | 0.138 (3) | 0.530 (7) |
C46b | 0.3756 (3) | 0.1701 (6) | 0.2220 (4) | 0.136 (3) | 0.530 (7) |
C47b | 0.3239 (3) | 0.2458 (6) | 0.3067 (4) | 0.136 (3) | 0.530 (7) |
C48b | 0.3057 (3) | −0.2463 (6) | 0.3610 (4) | 0.138 (3) | 0.530 (7) |
C49b | 0.2551 (3) | −0.2227 (6) | 0.3846 (4) | 0.134 (3) | 0.530 (7) |
C50b | 0.3292 (3) | 0.2188 (6) | 0.2372 (4) | 0.134 (3) | 0.530 (7) |
C51b | 0.4220 (3) | −0.1204 (6) | 0.2216 (4) | 0.154 (4) | 0.530 (7) |
C52b | 0.2554 (3) | 0.1234 (6) | 0.4946 (4) | 0.154 (4) | 0.530 (7) |
C53b | 0.3101 (3) | 0.1043 (6) | 0.5100 (4) | 0.155 (3) | 0.530 (7) |
C54b | 0.4465 (3) | −0.0954 (6) | 0.2864 (4) | 0.155 (3) | 0.530 (7) |
C55b | 0.3273 (3) | 0.0132 (6) | 0.5186 (4) | 0.151 (3) | 0.530 (7) |
C56b | 0.4541 (3) | −0.0024 (6) | 0.3028 (4) | 0.148 (3) | 0.530 (7) |
C57b | 0.3502 (3) | 0.1496 (6) | 0.4730 (4) | 0.148 (3) | 0.530 (7) |
C58b | 0.4312 (3) | −0.1389 (6) | 0.3484 (4) | 0.151 (3) | 0.530 (7) |
C59b | 0.2901 (3) | −0.0562 (6) | 0.5134 (4) | 0.149 (3) | 0.530 (7) |
C60b | 0.4384 (3) | 0.0630 (6) | 0.2545 (4) | 0.145 (3) | 0.530 (7) |
C61b | 0.3355 (3) | 0.2137 (6) | 0.4233 (4) | 0.145 (3) | 0.530 (7) |
C62b | 0.3931 (3) | −0.2069 (6) | 0.3447 (4) | 0.149 (3) | 0.530 (7) |
C63b | 0.3026 (3) | −0.1390 (6) | 0.4807 (4) | 0.143 (2) | 0.530 (7) |
C64b | 0.4147 (3) | 0.1450 (6) | 0.2759 (4) | 0.138 (3) | 0.530 (7) |
C65b | 0.3630 (3) | 0.2206 (6) | 0.3606 (4) | 0.138 (3) | 0.530 (7) |
C66b | 0.3543 (3) | −0.2147 (6) | 0.3959 (4) | 0.143 (2) | 0.530 (7) |
C67b | 0.3528 (3) | −0.1527 (6) | 0.4515 (4) | 0.138 (2) | 0.530 (7) |
C68b | 0.4056 (3) | 0.1617 (6) | 0.3466 (4) | 0.132 (2) | 0.530 (7) |
C69b | 0.4206 (3) | 0.0926 (6) | 0.3977 (4) | 0.133 (3) | 0.530 (7) |
C70b | 0.3917 (3) | −0.0796 (6) | 0.4552 (4) | 0.138 (3) | 0.530 (7) |
C71b | 0.3921 (3) | 0.0867 (6) | 0.4588 (4) | 0.140 (3) | 0.530 (7) |
C72b | 0.4292 (3) | −0.0730 (6) | 0.4030 (4) | 0.142 (3) | 0.530 (7) |
C73b | 0.3779 (3) | 0.0021 (6) | 0.4871 (4) | 0.142 (3) | 0.530 (7) |
C74b | 0.4434 (3) | 0.0116 (6) | 0.3748 (4) | 0.140 (3) | 0.530 (7) |
Gravb | 0.2921 (3) | −0.0019 (6) | 0.3109 (4) | 0.0250 (6) | 0.0 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Baa | 0.166 (3) | 0.145 (4) | 0.276 (4) | −0.087 (3) | 0.043 (2) | −0.003 (3) |
Bab | 0.166 (3) | 0.145 (4) | 0.276 (4) | 0.087 (3) | 0.043 (2) | 0.003 (3) |
N81a | 0.0225 (12) | 0.0300 (16) | 0.0248 (13) | −0.00014 (3) | 0.0068 (12) | 0.00010 (2) |
C82a | 0.0262 (12) | 0.0336 (18) | 0.0284 (14) | 0.0020 (2) | 0.0042 (13) | 0.0020 (2) |
C83a | 0.0303 (15) | 0.042 (2) | 0.0331 (17) | 0.0018 (2) | −0.0010 (16) | 0.0017 (2) |
C84a | 0.0318 (13) | 0.0321 (17) | 0.0334 (14) | 0.0043 (4) | 0.0035 (14) | 0.0038 (5) |
C85a | 0.039 (2) | 0.053 (3) | 0.043 (2) | 0.0062 (6) | −0.008 (2) | 0.0049 (6) |
C86a | 0.034 (2) | 0.060 (3) | 0.057 (3) | 0.0121 (9) | −0.008 (2) | 0.0032 (9) |
N81/1a | 0.0254 (12) | 0.0265 (16) | 0.0275 (13) | −0.00004 (3) | 0.0077 (12) | 0.00009 (2) |
C82/1a | 0.0316 (13) | 0.0276 (16) | 0.0327 (14) | −0.0018 (2) | 0.0058 (14) | −0.0021 (2) |
C83/1a | 0.0442 (18) | 0.0269 (16) | 0.044 (2) | −0.0007 (2) | 0.0031 (19) | −0.0026 (2) |
C84/1a | 0.0324 (13) | 0.0319 (17) | 0.0330 (14) | −0.0039 (4) | 0.0036 (14) | −0.0041 (5) |
C85/1a | 0.061 (2) | 0.0289 (16) | 0.058 (3) | −0.0033 (6) | −0.002 (3) | −0.0074 (7) |
C86/1a | 0.069 (3) | 0.0357 (17) | 0.058 (3) | 0.0048 (11) | −0.001 (3) | −0.0180 (12) |
N81/2a | 0.0225 (12) | 0.0300 (16) | 0.0248 (13) | −0.00014 (3) | 0.0068 (12) | 0.00010 (2) |
C82/2a | 0.0267 (12) | 0.0334 (18) | 0.0281 (14) | −0.0021 (2) | 0.0042 (13) | −0.0020 (2) |
C83/2a | 0.0321 (15) | 0.042 (2) | 0.0315 (17) | −0.0019 (2) | −0.0008 (16) | −0.0019 (2) |
C85/2a | 0.043 (2) | 0.052 (3) | 0.039 (2) | −0.0053 (6) | −0.008 (2) | −0.0062 (6) |
C86/2a | 0.058 (3) | 0.057 (3) | 0.034 (3) | −0.0030 (9) | −0.006 (2) | −0.0116 (9) |
C82/3a | 0.0266 (12) | 0.0335 (18) | 0.0281 (14) | 0.0019 (2) | 0.0042 (13) | 0.0021 (2) |
C83/3a | 0.0320 (15) | 0.042 (2) | 0.0315 (17) | 0.0016 (2) | −0.0009 (16) | 0.0019 (2) |
C84/3a | 0.0322 (13) | 0.0321 (17) | 0.0331 (14) | 0.0039 (4) | 0.0035 (14) | 0.0041 (5) |
C85/3a | 0.043 (2) | 0.052 (3) | 0.039 (2) | 0.0051 (6) | −0.008 (2) | 0.0060 (6) |
C86/3a | 0.057 (3) | 0.057 (3) | 0.034 (3) | 0.0031 (9) | −0.007 (2) | 0.0115 (9) |
N81/4a | 0.0254 (12) | 0.0265 (16) | 0.0275 (13) | −0.00004 (3) | 0.0077 (12) | 0.00009 (2) |
C82/4a | 0.0315 (13) | 0.0276 (16) | 0.0327 (14) | 0.0019 (2) | 0.0057 (14) | 0.0022 (2) |
C83/4a | 0.0441 (18) | 0.0270 (16) | 0.044 (2) | 0.0013 (2) | 0.0030 (19) | 0.0025 (2) |
C85/4a | 0.061 (2) | 0.0291 (16) | 0.058 (3) | 0.0044 (6) | −0.002 (3) | 0.0071 (7) |
C86/4a | 0.070 (3) | 0.0352 (17) | 0.058 (3) | −0.0037 (11) | −0.001 (3) | 0.0177 (12) |
C82/5a | 0.0315 (13) | 0.0276 (16) | 0.0328 (14) | −0.0022 (2) | 0.0058 (14) | −0.0018 (2) |
C83/5a | 0.0440 (18) | 0.0269 (16) | 0.044 (2) | −0.0025 (2) | 0.0031 (19) | −0.0011 (2) |
C84/5a | 0.0321 (13) | 0.0319 (17) | 0.0334 (14) | −0.0043 (4) | 0.0036 (14) | −0.0037 (5) |
C85/5a | 0.060 (2) | 0.0289 (16) | 0.059 (3) | −0.0073 (6) | −0.002 (3) | −0.0040 (7) |
C86/5a | 0.061 (3) | 0.0356 (17) | 0.067 (3) | −0.0193 (12) | −0.002 (3) | 0.0027 (13) |
C82/6a | 0.0264 (12) | 0.0335 (18) | 0.0284 (14) | −0.0023 (2) | 0.0042 (13) | −0.0019 (2) |
C83/6a | 0.0305 (15) | 0.042 (2) | 0.0331 (17) | −0.0022 (2) | −0.0009 (16) | −0.0017 (2) |
C85/6a | 0.039 (2) | 0.052 (3) | 0.043 (2) | −0.0066 (6) | −0.008 (2) | −0.0052 (6) |
C86/6a | 0.035 (2) | 0.059 (3) | 0.057 (3) | −0.0128 (9) | −0.008 (2) | −0.0036 (9) |
C82/7a | 0.0313 (13) | 0.0277 (16) | 0.0328 (14) | 0.0023 (2) | 0.0057 (14) | 0.0019 (2) |
C83/7a | 0.0438 (18) | 0.0270 (16) | 0.044 (2) | 0.0030 (2) | 0.0030 (19) | 0.0010 (2) |
C85/7a | 0.060 (2) | 0.0293 (16) | 0.059 (3) | 0.0083 (6) | −0.002 (3) | 0.0037 (7) |
C86/7a | 0.060 (3) | 0.0369 (17) | 0.067 (3) | 0.0201 (12) | −0.002 (3) | −0.0031 (13) |
C1a | 0.169 (6) | 0.142 (4) | 0.138 (6) | −0.052 (3) | 0.044 (5) | 0.072 (3) |
C2a | 0.188 (6) | 0.081 (3) | 0.184 (7) | −0.063 (3) | −0.019 (5) | −0.049 (3) |
C3a | 0.212 (6) | 0.052 (3) | 0.190 (7) | −0.003 (3) | 0.003 (5) | 0.054 (3) |
C4a | 0.091 (6) | 0.161 (4) | 0.192 (6) | −0.084 (3) | −0.004 (5) | 0.001 (3) |
C5a | 0.115 (5) | 0.189 (5) | 0.136 (5) | −0.048 (4) | 0.066 (4) | 0.043 (3) |
C6a | 0.214 (5) | 0.051 (4) | 0.185 (6) | −0.007 (3) | 0.001 (4) | −0.055 (2) |
C7a | 0.210 (5) | 0.035 (4) | 0.205 (6) | 0.028 (3) | 0.004 (4) | 0.000 (2) |
C8a | 0.064 (5) | 0.195 (5) | 0.177 (5) | −0.055 (4) | 0.037 (4) | 0.020 (3) |
C9a | 0.163 (6) | 0.098 (3) | 0.206 (8) | −0.087 (4) | 0.000 (6) | 0.003 (3) |
C10a | 0.192 (6) | 0.085 (3) | 0.192 (8) | −0.061 (4) | 0.020 (6) | 0.052 (3) |
C11a | 0.187 (5) | 0.145 (4) | 0.088 (4) | −0.013 (3) | 0.017 (4) | 0.083 (4) |
C12a | 0.147 (5) | 0.137 (4) | 0.133 (4) | −0.061 (3) | −0.048 (4) | −0.059 (4) |
C13a | 0.191 (5) | 0.097 (4) | 0.134 (4) | 0.020 (3) | −0.012 (4) | 0.084 (4) |
C14a | 0.083 (5) | 0.174 (4) | 0.157 (4) | −0.063 (3) | −0.048 (4) | −0.024 (4) |
C15a | 0.179 (5) | 0.188 (5) | 0.034 (3) | −0.003 (4) | 0.012 (3) | 0.047 (3) |
C16a | 0.168 (5) | 0.161 (5) | 0.072 (3) | −0.029 (4) | −0.042 (3) | −0.065 (3) |
C17a | 0.149 (5) | 0.122 (5) | 0.130 (3) | 0.057 (4) | −0.041 (3) | 0.069 (3) |
C18a | 0.052 (5) | 0.199 (5) | 0.142 (3) | −0.013 (4) | −0.060 (3) | −0.001 (3) |
C19a | 0.162 (4) | 0.202 (5) | 0.040 (5) | 0.001 (3) | 0.052 (3) | 0.001 (2) |
C20a | 0.191 (4) | 0.144 (5) | 0.073 (5) | 0.004 (3) | 0.007 (3) | −0.081 (2) |
C21a | 0.120 (4) | 0.110 (5) | 0.175 (5) | 0.085 (3) | −0.021 (3) | 0.032 (2) |
C22a | 0.028 (4) | 0.198 (5) | 0.170 (5) | 0.027 (3) | −0.018 (3) | 0.008 (2) |
C23a | 0.118 (4) | 0.209 (6) | 0.095 (5) | −0.006 (3) | 0.079 (3) | 0.011 (2) |
C24a | 0.199 (4) | 0.092 (5) | 0.139 (5) | 0.026 (3) | 0.020 (4) | −0.081 (2) |
C25a | 0.165 (4) | 0.069 (5) | 0.194 (5) | 0.078 (3) | 0.008 (4) | −0.006 (2) |
C26a | 0.035 (4) | 0.209 (6) | 0.173 (5) | 0.003 (3) | 0.034 (3) | 0.005 (2) |
C27a | 0.075 (4) | 0.200 (7) | 0.137 (6) | 0.029 (4) | 0.070 (4) | −0.0125 (18) |
C28a | 0.158 (4) | 0.100 (6) | 0.162 (6) | 0.070 (3) | 0.036 (4) | −0.0525 (17) |
C29a | 0.176 (5) | 0.204 (7) | 0.033 (3) | 0.008 (5) | −0.041 (3) | 0.035 (3) |
C30a | 0.156 (5) | 0.206 (7) | 0.050 (3) | −0.013 (5) | −0.066 (3) | −0.020 (3) |
C31a | 0.141 (5) | 0.184 (7) | 0.087 (3) | 0.036 (5) | −0.067 (3) | 0.056 (3) |
C32a | 0.102 (5) | 0.209 (7) | 0.097 (3) | 0.005 (5) | −0.083 (3) | 0.010 (3) |
C33a | 0.182 (6) | 0.220 (7) | 0.038 (3) | −0.012 (5) | −0.056 (4) | −0.025 (3) |
C34a | 0.193 (6) | 0.223 (7) | 0.024 (3) | 0.002 (5) | −0.036 (4) | 0.019 (3) |
C35a | 0.097 (6) | 0.220 (7) | 0.118 (3) | 0.020 (5) | −0.087 (4) | 0.024 (3) |
C36a | 0.131 (6) | 0.195 (7) | 0.111 (3) | 0.046 (5) | −0.076 (4) | 0.056 (3) |
C37a | 0.203 (5) | 0.190 (5) | 0.047 (5) | −0.009 (4) | −0.013 (3) | −0.069 (3) |
C38a | 0.197 (5) | 0.221 (6) | 0.021 (5) | 0.000 (4) | 0.023 (3) | 0.001 (3) |
C39a | 0.048 (5) | 0.213 (6) | 0.169 (5) | 0.034 (4) | −0.055 (3) | 0.019 (3) |
C40a | 0.115 (5) | 0.153 (5) | 0.167 (5) | 0.080 (4) | −0.049 (3) | 0.052 (3) |
C41a | 0.185 (5) | 0.191 (5) | 0.048 (6) | 0.016 (3) | 0.040 (3) | −0.054 (2) |
C42a | 0.184 (5) | 0.192 (5) | 0.047 (6) | 0.016 (3) | 0.041 (3) | −0.053 (2) |
C43a | 0.064 (5) | 0.170 (5) | 0.183 (6) | 0.078 (3) | −0.017 (3) | 0.017 (2) |
C44a | 0.065 (5) | 0.168 (5) | 0.183 (6) | 0.079 (3) | −0.017 (3) | 0.017 (2) |
C45a | 0.166 (4) | 0.146 (6) | 0.106 (6) | 0.045 (3) | 0.051 (4) | −0.0705 (18) |
C46a | 0.134 (4) | 0.192 (6) | 0.089 (6) | 0.032 (4) | 0.073 (4) | −0.0361 (17) |
C47a | 0.055 (4) | 0.183 (6) | 0.173 (6) | 0.061 (4) | 0.034 (4) | −0.0092 (17) |
C48a | 0.104 (4) | 0.129 (6) | 0.182 (6) | 0.090 (3) | 0.023 (4) | −0.0149 (18) |
C49a | 0.108 (3) | 0.158 (7) | 0.142 (7) | 0.066 (4) | 0.058 (4) | −0.0400 (15) |
C50a | 0.108 (3) | 0.158 (7) | 0.142 (7) | 0.066 (4) | 0.058 (4) | −0.0400 (15) |
C51a | 0.189 (6) | 0.199 (7) | 0.068 (3) | 0.025 (5) | −0.050 (4) | 0.073 (4) |
C52a | 0.133 (6) | 0.226 (7) | 0.093 (3) | −0.025 (5) | −0.089 (4) | −0.022 (4) |
C53a | 0.124 (5) | 0.191 (5) | 0.140 (4) | −0.063 (4) | −0.071 (4) | −0.046 (4) |
C54a | 0.209 (5) | 0.151 (5) | 0.101 (4) | 0.013 (4) | −0.013 (4) | 0.098 (4) |
C55a | 0.176 (5) | 0.127 (4) | 0.144 (5) | −0.061 (4) | −0.041 (4) | −0.071 (4) |
C56a | 0.192 (5) | 0.164 (4) | 0.092 (5) | −0.025 (4) | 0.033 (4) | 0.083 (4) |
C57a | 0.071 (5) | 0.190 (4) | 0.179 (5) | −0.067 (4) | −0.040 (4) | −0.015 (4) |
C58a | 0.204 (5) | 0.084 (4) | 0.163 (5) | 0.029 (4) | −0.013 (4) | 0.081 (4) |
C59a | 0.206 (5) | 0.131 (5) | 0.107 (5) | −0.020 (3) | −0.016 (3) | −0.091 (3) |
C60a | 0.175 (5) | 0.209 (5) | 0.056 (5) | −0.015 (3) | 0.056 (3) | 0.041 (3) |
C61a | 0.030 (5) | 0.217 (5) | 0.184 (5) | −0.016 (3) | −0.025 (3) | 0.003 (3) |
C62a | 0.169 (5) | 0.089 (5) | 0.185 (5) | 0.075 (3) | −0.022 (3) | 0.053 (3) |
C63a | 0.199 (4) | 0.094 (5) | 0.137 (5) | 0.025 (3) | 0.020 (4) | −0.082 (2) |
C64a | 0.120 (4) | 0.209 (6) | 0.093 (5) | −0.005 (3) | 0.079 (3) | 0.011 (2) |
C65a | 0.034 (4) | 0.209 (6) | 0.173 (5) | 0.004 (3) | 0.033 (3) | 0.004 (2) |
C66a | 0.163 (4) | 0.071 (5) | 0.195 (5) | 0.079 (3) | 0.007 (4) | −0.004 (2) |
C67a | 0.191 (4) | 0.046 (5) | 0.177 (5) | 0.032 (3) | 0.010 (4) | −0.038 (2) |
C68a | 0.071 (5) | 0.192 (5) | 0.139 (5) | −0.028 (3) | 0.059 (4) | 0.020 (2) |
C69a | 0.104 (5) | 0.143 (4) | 0.156 (6) | −0.065 (3) | 0.035 (4) | 0.034 (2) |
C70a | 0.190 (5) | 0.039 (3) | 0.183 (6) | −0.022 (3) | 0.000 (5) | −0.008 (2) |
C71a | 0.106 (5) | 0.132 (3) | 0.181 (6) | −0.082 (3) | −0.005 (5) | −0.001 (3) |
C72a | 0.194 (5) | 0.058 (3) | 0.174 (7) | −0.021 (3) | 0.008 (5) | 0.052 (3) |
C73a | 0.164 (5) | 0.081 (3) | 0.178 (7) | −0.067 (3) | −0.016 (5) | −0.030 (3) |
C74a | 0.165 (5) | 0.114 (3) | 0.144 (6) | −0.050 (3) | 0.032 (5) | 0.065 (3) |
C1b | 0.038 (4) | 0.207 (7) | 0.198 (5) | −0.017 (4) | −0.015 (3) | −0.018 (4) |
C2b | 0.175 (4) | 0.217 (7) | 0.056 (5) | 0.011 (4) | −0.055 (3) | 0.007 (4) |
C3b | 0.090 (4) | 0.184 (7) | 0.175 (5) | 0.067 (4) | −0.048 (3) | 0.025 (4) |
C4b | 0.140 (4) | 0.177 (7) | 0.121 (5) | −0.044 (4) | −0.050 (3) | −0.066 (4) |
C5b | 0.069 (4) | 0.167 (5) | 0.197 (4) | −0.067 (4) | 0.001 (3) | −0.025 (4) |
C6b | 0.186 (4) | 0.182 (5) | 0.077 (4) | 0.035 (4) | −0.041 (3) | 0.061 (4) |
C7b | 0.152 (4) | 0.150 (5) | 0.143 (4) | 0.069 (4) | −0.045 (3) | 0.060 (4) |
C8b | 0.119 (4) | 0.136 (5) | 0.175 (4) | −0.072 (4) | −0.022 (3) | −0.055 (4) |
C9b | 0.125 (4) | 0.222 (9) | 0.111 (5) | −0.008 (4) | −0.075 (4) | −0.024 (5) |
C10b | 0.072 (4) | 0.221 (9) | 0.166 (5) | 0.016 (4) | −0.064 (4) | −0.005 (5) |
C11b | 0.035 (5) | 0.192 (5) | 0.194 (5) | 0.023 (3) | 0.029 (3) | −0.014 (3) |
C12b | 0.191 (5) | 0.199 (5) | 0.033 (5) | −0.003 (3) | −0.010 (3) | −0.032 (3) |
C13b | 0.066 (5) | 0.162 (5) | 0.197 (5) | 0.073 (3) | 0.004 (3) | −0.003 (3) |
C14b | 0.179 (5) | 0.160 (5) | 0.078 (5) | −0.021 (3) | −0.016 (3) | −0.078 (3) |
C15b | 0.063 (5) | 0.186 (5) | 0.160 (4) | 0.002 (3) | 0.078 (4) | −0.013 (3) |
C16b | 0.187 (5) | 0.193 (5) | 0.032 (4) | 0.001 (3) | 0.045 (4) | −0.011 (3) |
C17b | 0.112 (5) | 0.106 (5) | 0.191 (4) | 0.083 (3) | 0.029 (4) | −0.019 (3) |
C18b | 0.183 (5) | 0.103 (5) | 0.116 (4) | −0.003 (3) | 0.019 (4) | −0.088 (3) |
C19b | 0.094 (5) | 0.164 (4) | 0.149 (4) | −0.045 (3) | 0.082 (4) | 0.017 (3) |
C20b | 0.188 (5) | 0.172 (4) | 0.053 (4) | −0.011 (3) | 0.053 (4) | 0.046 (3) |
C21b | 0.162 (5) | 0.053 (4) | 0.193 (4) | 0.068 (3) | 0.014 (4) | 0.009 (3) |
C22b | 0.183 (5) | 0.047 (4) | 0.170 (4) | −0.017 (3) | 0.017 (4) | −0.060 (3) |
C23b | 0.096 (5) | 0.134 (3) | 0.187 (5) | −0.075 (4) | 0.049 (4) | 0.007 (3) |
C24b | 0.206 (5) | 0.148 (3) | 0.075 (4) | 0.010 (3) | 0.011 (4) | 0.079 (3) |
C25b | 0.179 (5) | 0.079 (3) | 0.168 (4) | 0.061 (3) | −0.009 (4) | 0.061 (3) |
C26b | 0.159 (5) | 0.067 (3) | 0.187 (5) | −0.064 (4) | 0.009 (4) | −0.042 (3) |
C27b | 0.151 (6) | 0.070 (2) | 0.187 (5) | −0.069 (3) | 0.038 (5) | 0.012 (3) |
C28b | 0.201 (6) | 0.080 (2) | 0.136 (5) | 0.013 (3) | 0.015 (5) | 0.079 (3) |
C29b | 0.109 (6) | 0.183 (7) | 0.137 (4) | 0.032 (3) | 0.093 (5) | −0.039 (3) |
C30b | 0.169 (6) | 0.185 (7) | 0.074 (4) | 0.018 (3) | 0.078 (5) | −0.050 (3) |
C31b | 0.128 (6) | 0.133 (7) | 0.166 (4) | 0.065 (3) | 0.068 (5) | −0.056 (3) |
C32b | 0.177 (6) | 0.132 (7) | 0.115 (4) | 0.032 (3) | 0.058 (5) | −0.083 (3) |
C33b | 0.171 (6) | 0.206 (8) | 0.080 (4) | 0.013 (3) | 0.093 (5) | −0.038 (3) |
C34b | 0.123 (6) | 0.204 (8) | 0.129 (4) | 0.020 (3) | 0.105 (5) | −0.033 (3) |
C35b | 0.187 (6) | 0.120 (8) | 0.144 (4) | 0.041 (3) | 0.058 (5) | −0.089 (3) |
C36b | 0.153 (6) | 0.121 (8) | 0.180 (4) | 0.070 (3) | 0.064 (5) | −0.065 (3) |
C37b | 0.187 (5) | 0.205 (6) | 0.058 (4) | −0.011 (3) | 0.081 (4) | 0.018 (3) |
C38b | 0.109 (5) | 0.200 (6) | 0.139 (4) | −0.023 (3) | 0.103 (4) | 0.006 (3) |
C39b | 0.201 (5) | 0.064 (6) | 0.174 (4) | 0.014 (3) | 0.031 (4) | −0.080 (3) |
C40b | 0.168 (5) | 0.068 (6) | 0.209 (4) | 0.076 (3) | 0.033 (4) | −0.030 (3) |
C41b | 0.159 (5) | 0.165 (5) | 0.105 (4) | −0.037 (2) | 0.086 (4) | 0.046 (3) |
C42b | 0.157 (5) | 0.165 (5) | 0.107 (4) | −0.038 (2) | 0.086 (4) | 0.045 (3) |
C43b | 0.195 (5) | 0.027 (5) | 0.200 (4) | 0.025 (2) | 0.026 (4) | −0.023 (3) |
C44b | 0.194 (5) | 0.027 (5) | 0.200 (4) | 0.026 (2) | 0.025 (4) | −0.022 (3) |
C45b | 0.191 (6) | 0.115 (3) | 0.113 (5) | −0.026 (2) | 0.051 (5) | 0.075 (3) |
C46b | 0.150 (6) | 0.109 (3) | 0.154 (5) | −0.060 (2) | 0.065 (5) | 0.046 (3) |
C47b | 0.187 (6) | 0.028 (3) | 0.194 (5) | −0.030 (2) | 0.026 (5) | 0.001 (3) |
C48b | 0.197 (6) | 0.033 (3) | 0.184 (5) | 0.018 (2) | 0.019 (5) | 0.040 (3) |
C49b | 0.185 (6) | 0.056 (2) | 0.164 (5) | −0.032 (2) | 0.039 (6) | 0.053 (3) |
C50b | 0.185 (6) | 0.056 (2) | 0.164 (5) | −0.032 (2) | 0.039 (6) | 0.053 (3) |
C51b | 0.102 (7) | 0.182 (8) | 0.187 (5) | 0.063 (3) | 0.082 (5) | −0.046 (3) |
C52b | 0.204 (7) | 0.184 (8) | 0.081 (5) | 0.017 (3) | 0.059 (5) | −0.082 (3) |
C53b | 0.212 (6) | 0.197 (6) | 0.055 (6) | −0.007 (3) | 0.006 (4) | −0.074 (3) |
C54b | 0.057 (6) | 0.195 (6) | 0.216 (6) | 0.063 (3) | 0.040 (4) | −0.020 (3) |
C55b | 0.204 (5) | 0.218 (6) | 0.030 (5) | 0.001 (3) | −0.016 (3) | −0.013 (3) |
C56b | 0.033 (5) | 0.208 (6) | 0.207 (5) | 0.003 (3) | 0.030 (3) | −0.014 (3) |
C57b | 0.182 (5) | 0.157 (6) | 0.102 (5) | −0.033 (3) | −0.023 (3) | −0.087 (3) |
C58b | 0.083 (5) | 0.162 (6) | 0.207 (5) | 0.086 (3) | −0.009 (3) | 0.008 (3) |
C59b | 0.212 (5) | 0.203 (5) | 0.033 (5) | 0.001 (3) | 0.025 (3) | 0.036 (3) |
C60b | 0.062 (5) | 0.191 (5) | 0.188 (4) | −0.040 (3) | 0.069 (4) | 0.000 (3) |
C61b | 0.188 (5) | 0.088 (5) | 0.157 (4) | −0.036 (3) | 0.001 (4) | −0.086 (3) |
C62b | 0.142 (5) | 0.097 (5) | 0.207 (5) | 0.092 (3) | 0.000 (3) | 0.018 (3) |
C63b | 0.206 (5) | 0.149 (3) | 0.074 (4) | 0.009 (3) | 0.012 (4) | 0.078 (3) |
C64b | 0.096 (5) | 0.135 (3) | 0.186 (5) | −0.074 (4) | 0.050 (4) | 0.008 (3) |
C65b | 0.160 (5) | 0.066 (3) | 0.187 (5) | −0.063 (4) | 0.009 (4) | −0.042 (3) |
C66b | 0.179 (5) | 0.078 (3) | 0.170 (4) | 0.062 (3) | −0.009 (4) | 0.060 (3) |
C67b | 0.173 (4) | 0.130 (4) | 0.106 (4) | 0.045 (4) | −0.026 (3) | 0.070 (3) |
C68b | 0.100 (4) | 0.116 (4) | 0.180 (4) | −0.074 (4) | 0.006 (3) | −0.028 (3) |
C69b | 0.075 (3) | 0.166 (6) | 0.154 (4) | −0.045 (4) | −0.034 (3) | −0.037 (4) |
C70b | 0.128 (3) | 0.176 (6) | 0.101 (4) | 0.040 (3) | −0.057 (3) | 0.034 (4) |
C71b | 0.127 (4) | 0.181 (7) | 0.105 (5) | −0.031 (3) | −0.054 (3) | −0.050 (4) |
C72b | 0.074 (4) | 0.185 (7) | 0.161 (5) | 0.049 (3) | −0.048 (3) | 0.014 (4) |
C73b | 0.150 (4) | 0.203 (7) | 0.066 (5) | 0.005 (3) | −0.058 (3) | −0.006 (4) |
C74b | 0.043 (4) | 0.196 (7) | 0.177 (5) | −0.002 (3) | −0.029 (3) | −0.014 (4) |
Co—N81a | 2.019 (5) | C21a—C47a | 2.50 (2) |
Co—N81/1a | 2.103 (8) | C21a—C50a | 2.911 (14) |
Co—N81/2a | 2.009 (6) | C22a—C26a | 1.428 (16) |
Co—N81/3a | 2.016 (6) | C22a—C27a | 2.497 (12) |
Co—N81/4a | 1.915 (8) | C22a—C32a | 2.495 (13) |
Co—C82/4a | 2.957 (8) | C22a—C36a | 2.900 (16) |
Co—N81/5a | 1.88 (3) | C22a—C40a | 2.50 (2) |
Co—C82/5a | 2.959 (8) | C22a—C44a | 1.43 (3) |
Co—N81/7a | 2.14 (3) | C22a—C48a | 2.50 (2) |
Co—C64ai | 2.782 (8) | C22a—C49a | 2.911 (18) |
Co—C34bi | 2.780 (11) | C23a—C26a | 2.359 (12) |
Co—C38bi | 2.774 (9) | C23a—C27a | 1.45 (2) |
Baa—Bab | 1.657 (11) | C23a—C41a | 2.44 (2) |
Baa—C57a | 2.844 (16) | C23a—C45a | 2.83 (3) |
Baa—C61a | 2.947 (13) | C23a—C49a | 2.50 (3) |
Baa—C65a | 2.992 (15) | C24a—C25a | 2.359 (12) |
Baa—C68a | 2.931 (15) | C24a—C28a | 1.445 (13) |
Baa—C69a | 2.78 (2) | C24a—C42a | 2.44 (2) |
Baa—C71a | 2.70 (2) | C24a—C46a | 2.83 (2) |
Baa—C73a | 2.85 (3) | C24a—C50a | 2.498 (18) |
Baa—C46b | 2.96 (2) | C25a—C28a | 1.445 (15) |
Baa—C60b | 2.983 (14) | C25a—C43a | 2.44 (2) |
Baa—C64b | 2.77 (2) | C25a—C47a | 2.83 (2) |
Baa—C65b | 3.005 (13) | C25a—C50a | 2.50 (2) |
Baa—C68b | 2.67 (2) | C26a—C27a | 1.445 (17) |
Baa—C69b | 2.767 (15) | C26a—C44a | 2.44 (2) |
Baa—C74b | 2.949 (13) | C26a—C48a | 2.83 (3) |
Bab—C17a | 2.994 (18) | C26a—C49a | 2.50 (2) |
Bab—C21a | 2.65 (2) | C27a—C41a | 2.834 (14) |
Bab—C25a | 2.72 (3) | C27a—C44a | 2.834 (17) |
Bab—C28a | 2.71 (2) | C27a—C45a | 2.44 (2) |
Bab—C43a | 2.791 (9) | C27a—C48a | 2.44 (2) |
Bab—C47a | 2.784 (9) | C27a—C49a | 1.42 (3) |
Bab—C50a | 2.735 (10) | C28a—C42a | 2.83 (2) |
Bab—C36b | 2.821 (10) | C28a—C43a | 2.834 (16) |
Bab—C40b | 2.673 (11) | C28a—C46a | 2.44 (2) |
Bab—C44b | 2.773 (11) | C28a—C47a | 2.44 (2) |
Bab—C48b | 2.897 (11) | C28a—C50a | 1.42 (2) |
Bab—C58b | 2.939 (10) | C29a—C31a | 1.439 (18) |
Bab—C62b | 2.73 (2) | C29a—C33a | 1.45 (3) |
Bab—C66b | 2.87 (2) | C29a—C35a | 2.334 (13) |
C91a—C92aii | 2.68 (4) | C29a—C37a | 2.46 (3) |
C91a—C93a | 2.32 (4) | C29a—C41a | 2.84 (2) |
C91a—C93aii | 2.25 (4) | C29a—C52a | 2.36 (2) |
C91b—C92b | 2.09 (3) | C30a—C32a | 1.439 (18) |
C91b—C92bii | 2.45 (3) | C30a—C34a | 1.45 (2) |
C91b—C93b | 2.57 (4) | C30a—C36a | 2.33 (3) |
C92a—C92aii | 2.46 (4) | C30a—C38a | 2.456 (14) |
C92a—C93a | 1.37 (4) | C30a—C42a | 2.839 (14) |
C92a—C93aii | 2.56 (3) | C30a—C51a | 2.36 (3) |
C92b—C93b | 1.57 (3) | C31a—C33a | 2.33 (3) |
C92b—C93bii | 2.59 (4) | C31a—C35a | 1.45 (2) |
C93b—C93bii | 2.50 (4) | C31a—C39a | 2.456 (15) |
C94—C95 | 1.29 (3) | C31a—C43a | 2.839 (13) |
C94—C96 | 2.63 (3) | C31a—C52a | 2.36 (3) |
C94—C98 | 2.65 (2) | C32a—C34a | 2.334 (13) |
C94—C99 | 1.61 (3) | C32a—C36a | 1.45 (3) |
C95—C96 | 1.73 (3) | C32a—C40a | 2.46 (3) |
C95—C97 | 2.59 (3) | C32a—C44a | 2.84 (2) |
C95—C98 | 2.92 (3) | C32a—C51a | 2.36 (2) |
C95—C99 | 2.46 (3) | C33a—C35a | 2.318 (18) |
C96—C97 | 1.23 (3) | C33a—C37a | 1.40 (2) |
C96—C98 | 2.48 (3) | C33a—C41a | 2.469 (14) |
C96—C99 | 2.89 (3) | C33a—C52a | 1.442 (13) |
C97—C98 | 1.68 (3) | C33a—C53a | 2.476 (18) |
C97—C99 | 2.61 (3) | C33a—C55a | 2.85 (2) |
C98—C99 | 1.36 (3) | C33a—C59a | 2.47 (3) |
N81a—C82a | 1.40 (2) | C34a—C36a | 2.318 (18) |
N81a—C83a | 2.322 (11) | C34a—C38a | 1.399 (14) |
N81a—C84a | 2.55 (3) | C34a—C42a | 2.47 (2) |
N81a—N81/1a | 2.841 (8) | C34a—C51a | 1.44 (3) |
N81a—N81/4a | 2.840 (8) | C34a—C54a | 2.48 (3) |
N81a—N81/5a | 2.85 (2) | C34a—C56a | 2.85 (2) |
N81a—C82/5a | 2.97 (3) | C34a—C60a | 2.471 (14) |
N81a—C84/5a | 2.55 (3) | C35a—C39a | 1.399 (13) |
N81a—C82/6a | 1.40 (2) | C35a—C43a | 2.469 (18) |
N81a—C83/6a | 2.322 (11) | C35a—C52a | 1.44 (3) |
N81a—C84/6a | 2.55 (3) | C35a—C53a | 2.48 (3) |
N81a—N81/7a | 2.85 (2) | C35a—C57a | 2.85 (2) |
N81a—C82/7a | 2.97 (3) | C35a—C61a | 2.471 (16) |
C82a—C83a | 1.465 (12) | C36a—C40a | 1.40 (2) |
C82a—C84a | 1.42 (3) | C36a—C44a | 2.469 (13) |
C82a—C85a | 2.634 (11) | C36a—C51a | 1.442 (13) |
C82a—N81/1a | 2.970 (11) | C36a—C54a | 2.476 (17) |
C82a—C82/6a | 2.247 (11) | C36a—C58a | 2.85 (2) |
C82a—C83/6a | 2.29 (2) | C36a—C62a | 2.47 (2) |
C82a—N81/7a | 2.970 (11) | C37a—C41a | 1.439 (14) |
C82a—C82/7a | 2.41 (2) | C37a—C45a | 2.318 (14) |
C83a—C84a | 2.51 (2) | C37a—C52a | 2.464 (15) |
C83a—C85a | 1.532 (19) | C37a—C53a | 2.852 (13) |
C83a—C86a | 2.534 (18) | C37a—C55a | 2.471 (18) |
C83a—C82/6a | 2.29 (2) | C37a—C59a | 1.45 (2) |
C83a—C83/6a | 1.367 (11) | C37a—C63a | 2.35 (2) |
C83a—C85/6a | 2.62 (2) | C38a—C42a | 1.44 (3) |
C84a—N81/1a | 2.550 (9) | C38a—C46a | 2.318 (17) |
C84a—N81/7a | 2.550 (9) | C38a—C51a | 2.46 (2) |
C84a—C82/7a | 1.415 (12) | C38a—C54a | 2.85 (3) |
C84a—C83/7a | 2.51 (2) | C38a—C56a | 2.47 (3) |
C85a—C86a | 1.565 (13) | C38a—C60a | 1.45 (2) |
C85a—C83/6a | 2.62 (2) | C38a—C64a | 2.346 (12) |
C1a—C3a | 2.318 (18) | C39a—C43a | 1.44 (2) |
C1a—C4a | 2.852 (12) | C39a—C47a | 2.318 (14) |
C1a—C5a | 1.40 (2) | C39a—C52a | 2.46 (2) |
C1a—C8a | 2.471 (17) | C39a—C53a | 2.85 (3) |
C1a—C9a | 2.476 (14) | C39a—C57a | 2.47 (3) |
C1a—C10a | 1.44 (2) | C39a—C61a | 1.45 (2) |
C1a—C11a | 1.454 (13) | C39a—C65a | 2.346 (15) |
C1a—C13a | 2.334 (13) | C40a—C44a | 1.439 (16) |
C1a—C15a | 2.51 (2) | C40a—C48a | 2.318 (12) |
C1a—C19a | 2.90 (3) | C40a—C51a | 2.464 (14) |
C1a—C23a | 2.47 (3) | C40a—C54a | 2.852 (13) |
C2a—C3a | 2.852 (12) | C40a—C58a | 2.471 (17) |
C2a—C4a | 2.318 (18) | C40a—C62a | 1.45 (2) |
C2a—C6a | 1.399 (13) | C40a—C66a | 2.346 (17) |
C2a—C7a | 2.471 (13) | C41a—C45a | 1.45 (2) |
C2a—C9a | 1.442 (13) | C41a—C49a | 2.498 (13) |
C2a—C10a | 2.476 (12) | C41a—C59a | 2.35 (2) |
C2a—C12a | 1.45 (2) | C41a—C63a | 2.36 (2) |
C2a—C14a | 2.33 (2) | C42a—C46a | 1.445 (13) |
C2a—C16a | 2.51 (2) | C42a—C50a | 2.498 (14) |
C2a—C20a | 2.900 (17) | C42a—C60a | 2.35 (3) |
C2a—C24a | 2.469 (13) | C42a—C64a | 2.36 (2) |
C3a—C6a | 2.471 (12) | C43a—C47a | 1.445 (15) |
C3a—C7a | 1.399 (13) | C43a—C50a | 2.498 (12) |
C3a—C9a | 2.476 (13) | C43a—C61a | 2.35 (3) |
C3a—C10a | 1.442 (13) | C43a—C65a | 2.36 (2) |
C3a—C11a | 2.33 (2) | C44a—C48a | 1.445 (17) |
C3a—C13a | 1.454 (18) | C44a—C49a | 2.497 (12) |
C3a—C17a | 2.514 (18) | C44a—C62a | 2.35 (2) |
C3a—C21a | 2.900 (16) | C44a—C66a | 2.36 (2) |
C3a—C25a | 2.469 (13) | C45a—C48a | 2.437 (12) |
C4a—C5a | 2.471 (14) | C45a—C49a | 1.423 (14) |
C4a—C8a | 1.40 (2) | C45a—C59a | 2.318 (14) |
C4a—C9a | 1.44 (2) | C45a—C63a | 1.45 (2) |
C4a—C10a | 2.476 (18) | C45a—C66a | 2.834 (16) |
C4a—C12a | 2.334 (13) | C45a—C67a | 2.497 (19) |
C4a—C14a | 1.454 (16) | C46a—C47a | 2.437 (12) |
C4a—C18a | 2.51 (2) | C46a—C50a | 1.42 (2) |
C4a—C22a | 2.90 (3) | C46a—C60a | 2.32 (3) |
C4a—C26a | 2.47 (3) | C46a—C64a | 1.45 (3) |
C5a—C8a | 1.454 (12) | C46a—C65a | 2.834 (16) |
C5a—C9a | 2.85 (2) | C46a—C68a | 2.50 (2) |
C5a—C10a | 2.46 (2) | C47a—C50a | 1.423 (16) |
C5a—C11a | 2.456 (14) | C47a—C61a | 2.32 (2) |
C5a—C15a | 2.877 (13) | C47a—C64a | 2.83 (2) |
C5a—C19a | 2.50 (2) | C47a—C65a | 1.45 (3) |
C5a—C23a | 1.44 (3) | C47a—C68a | 2.50 (3) |
C5a—C26a | 2.35 (2) | C48a—C49a | 1.423 (17) |
C5a—C27a | 2.32 (3) | C48a—C62a | 2.318 (15) |
C6a—C7a | 1.454 (12) | C48a—C63a | 2.834 (13) |
C6a—C9a | 2.464 (13) | C48a—C66a | 1.45 (2) |
C6a—C10a | 2.852 (13) | C48a—C67a | 2.497 (17) |
C6a—C12a | 2.456 (18) | C49a—C63a | 2.498 (18) |
C6a—C16a | 2.88 (2) | C49a—C66a | 2.50 (2) |
C6a—C20a | 2.50 (2) | C49a—C67a | 2.91 (2) |
C6a—C24a | 1.439 (17) | C50a—C64a | 2.50 (3) |
C6a—C25a | 2.346 (13) | C50a—C65a | 2.50 (2) |
C6a—C28a | 2.318 (16) | C50a—C68a | 2.91 (3) |
C7a—C9a | 2.852 (13) | C51a—C54a | 1.42 (2) |
C7a—C10a | 2.464 (13) | C51a—C56a | 2.476 (14) |
C7a—C13a | 2.456 (15) | C51a—C58a | 2.48 (2) |
C7a—C17a | 2.877 (17) | C51a—C60a | 2.852 (14) |
C7a—C21a | 2.500 (18) | C51a—C62a | 2.852 (19) |
C7a—C24a | 2.346 (15) | C52a—C53a | 1.42 (2) |
C7a—C25a | 1.439 (16) | C52a—C55a | 2.48 (3) |
C7a—C28a | 2.318 (17) | C52a—C57a | 2.476 (16) |
C8a—C9a | 2.46 (2) | C52a—C59a | 2.85 (2) |
C8a—C10a | 2.85 (2) | C52a—C61a | 2.852 (13) |
C8a—C14a | 2.456 (13) | C53a—C55a | 1.44 (2) |
C8a—C18a | 2.877 (16) | C53a—C57a | 1.442 (13) |
C8a—C22a | 2.50 (2) | C53a—C59a | 2.464 (15) |
C8a—C23a | 2.345 (17) | C53a—C61a | 2.46 (2) |
C8a—C26a | 1.44 (3) | C53a—C71a | 2.357 (14) |
C8a—C27a | 2.32 (3) | C53a—C73a | 2.36 (2) |
C9a—C85/3aiii | 3.008 (11) | C54a—C56a | 1.442 (14) |
C9a—C10a | 1.420 (12) | C54a—C58a | 1.442 (19) |
C9a—C12a | 2.357 (16) | C54a—C60a | 2.46 (2) |
C9a—C14a | 2.36 (2) | C54a—C62a | 2.464 (14) |
C10a—C11a | 2.357 (18) | C54a—C72a | 2.357 (16) |
C10a—C13a | 2.357 (13) | C54a—C74a | 2.357 (12) |
C11a—C13a | 1.439 (18) | C55a—C57a | 2.318 (18) |
C11a—C15a | 1.43 (3) | C55a—C59a | 1.399 (13) |
C11a—C17a | 2.499 (13) | C55a—C63a | 2.469 (13) |
C11a—C19a | 2.50 (3) | C55a—C67a | 2.900 (14) |
C11a—C23a | 2.84 (2) | C55a—C70a | 2.514 (15) |
C11a—C29a | 2.42 (2) | C55a—C71a | 2.334 (13) |
C11a—C31a | 2.815 (15) | C55a—C73a | 1.454 (14) |
C12a—C14a | 1.439 (18) | C56a—C58a | 2.318 (18) |
C12a—C16a | 1.427 (17) | C56a—C60a | 1.40 (3) |
C12a—C18a | 2.50 (3) | C56a—C64a | 2.47 (2) |
C12a—C20a | 2.495 (13) | C56a—C68a | 2.900 (17) |
C12a—C24a | 2.839 (14) | C56a—C69a | 2.514 (12) |
C12a—C30a | 2.42 (2) | C56a—C72a | 2.334 (19) |
C12a—C32a | 2.81 (3) | C56a—C74a | 1.454 (16) |
C13a—C15a | 2.50 (2) | C57a—C61a | 1.40 (3) |
C13a—C17a | 1.427 (16) | C57a—C65a | 2.47 (2) |
C13a—C21a | 2.495 (13) | C57a—C68a | 2.900 (14) |
C13a—C25a | 2.839 (13) | C57a—C69a | 2.514 (13) |
C13a—C29a | 2.81 (3) | C57a—C71a | 1.45 (2) |
C13a—C31a | 2.42 (2) | C57a—C73a | 2.33 (2) |
C14a—C16a | 2.499 (13) | C58a—C62a | 1.399 (13) |
C14a—C18a | 1.43 (3) | C58a—C66a | 2.469 (12) |
C14a—C22a | 2.50 (3) | C58a—C67a | 2.900 (12) |
C14a—C26a | 2.84 (2) | C58a—C70a | 2.514 (12) |
C14a—C30a | 2.815 (17) | C58a—C72a | 1.454 (12) |
C14a—C32a | 2.42 (2) | C58a—C74a | 2.334 (14) |
C15a—C17a | 2.926 (18) | C59a—C63a | 1.439 (14) |
C15a—C19a | 1.47 (2) | C59a—C67a | 2.500 (15) |
C15a—C23a | 2.490 (14) | C59a—C70a | 2.877 (15) |
C15a—C29a | 1.427 (14) | C59a—C73a | 2.456 (14) |
C15a—C31a | 2.499 (13) | C60a—C64a | 1.439 (17) |
C15a—C33a | 2.51 (2) | C60a—C68a | 2.500 (12) |
C15a—C37a | 2.88 (3) | C60a—C69a | 2.876 (16) |
C15a—C41a | 2.49 (3) | C60a—C74a | 2.46 (2) |
C16a—C18a | 2.926 (18) | C61a—C65a | 1.439 (14) |
C16a—C20a | 1.470 (14) | C61a—C68a | 2.500 (13) |
C16a—C24a | 2.490 (18) | C61a—C69a | 2.88 (2) |
C16a—C30a | 1.43 (3) | C61a—C71a | 2.46 (3) |
C16a—C32a | 2.50 (2) | C62a—C66a | 1.439 (12) |
C16a—C34a | 2.51 (3) | C62a—C67a | 2.500 (12) |
C16a—C38a | 2.88 (2) | C62a—C70a | 2.876 (13) |
C16a—C42a | 2.490 (14) | C62a—C72a | 2.456 (13) |
C17a—C21a | 1.470 (13) | C63a—C66a | 2.438 (12) |
C17a—C25a | 2.490 (15) | C63a—C67a | 1.429 (15) |
C17a—C29a | 2.50 (2) | C63a—C70a | 2.490 (14) |
C17a—C31a | 1.43 (2) | C63a—C73a | 2.839 (13) |
C17a—C35a | 2.51 (2) | C64a—C65a | 2.438 (12) |
C17a—C39a | 2.88 (2) | C64a—C68a | 1.428 (16) |
C17a—C43a | 2.490 (15) | C64a—C69a | 2.49 (2) |
C18a—C22a | 1.47 (2) | C64a—C74a | 2.84 (3) |
C18a—C26a | 2.490 (13) | C65a—C68a | 1.43 (2) |
C18a—C30a | 2.499 (13) | C65a—C69a | 2.49 (3) |
C18a—C32a | 1.427 (16) | C65a—C71a | 2.84 (3) |
C18a—C36a | 2.51 (2) | C66a—C67a | 1.428 (13) |
C18a—C40a | 2.88 (3) | C66a—C70a | 2.490 (13) |
C18a—C44a | 2.49 (3) | C66a—C72a | 2.839 (13) |
C19a—C23a | 1.428 (13) | C67a—C70a | 1.470 (13) |
C19a—C27a | 2.497 (14) | C67a—C72a | 2.495 (12) |
C19a—C29a | 2.495 (14) | C67a—C73a | 2.495 (13) |
C19a—C33a | 2.900 (14) | C68a—C69a | 1.47 (3) |
C19a—C37a | 2.50 (2) | C68a—C71a | 2.50 (2) |
C19a—C41a | 1.43 (3) | C68a—C74a | 2.50 (2) |
C19a—C45a | 2.50 (3) | C69a—C70a | 2.926 (18) |
C19a—C49a | 2.91 (2) | C69a—C71a | 1.427 (14) |
C20a—C24a | 1.43 (2) | C69a—C72a | 2.499 (19) |
C20a—C28a | 2.497 (14) | C69a—C73a | 2.499 (17) |
C20a—C30a | 2.50 (2) | C69a—C74a | 1.427 (16) |
C20a—C34a | 2.90 (3) | C70a—C71a | 2.499 (17) |
C20a—C38a | 2.50 (3) | C70a—C72a | 1.427 (12) |
C20a—C42a | 1.43 (2) | C70a—C73a | 1.427 (14) |
C20a—C46a | 2.497 (17) | C70a—C74a | 2.499 (15) |
C20a—C50a | 2.911 (12) | C71a—C72a | 2.815 (15) |
C21a—C25a | 1.428 (17) | C71a—C73a | 1.439 (18) |
C21a—C28a | 2.497 (12) | C71a—C74a | 2.419 (12) |
C21a—C31a | 2.495 (18) | C72a—C73a | 2.419 (12) |
C21a—C35a | 2.90 (2) | C72a—C74a | 1.439 (18) |
C21a—C39a | 2.50 (3) | C73a—C74a | 2.815 (13) |
C21a—C43a | 1.43 (2) |
Symmetry codes: (i) −x+1, y, −z; (ii) −x+1, y, −z−1; (iii) −x+1/2, y−1/2, −z. |
Experimental details
Crystal data | |
Chemical formula | Ba−C74[Co(OEP)](C6H6)2 |
Mr | 1774.1 |
Crystal system, space group | Monoclinic, C2 |
Temperature (K) | 100 |
a, b, c (Å) | 25.169 (3), 15.018 (3), 19.429 (4) |
β (°) | 93.30 (2) |
V (Å3) | 7332 (2) |
Z | 4 |
Radiation type | Synchrotron, λ = 0.643 Å |
µ (mm−1) | 0.63 |
Crystal size (mm) | 0.04 × 0.04 × 0.02 |
Data collection | |
Diffractometer | Huber four circle / Bruker Smart 6000 CCD diffractometer |
Absorption correction | – |
No. of measured, independent and observed [I > 3σ(I)] reflections | 18394, 18394, 7590 |
Rint | 0.132 |
θmax (°) | 17.0 |
(sin θ/λ)max (Å−1) | 0.455 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.131, 0.186, 2.44 |
No. of reflections | 18394 |
No. of parameters | 97 |
No. of restraints | ? |
(Δ/σ)max | 0.148 |
Δρmax, Δρmin (e Å−3) | 1.70, −3.15 |
Computer programs: SIR 97 (Altomare et al., 1997), Jana2000 (Petricek and Dusek, 2000).