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Results of the accurate crystal structure determination of NO2Cbl·2LiCl (1), NO2Cbl·NaCl (2), NCSCbl (3) and NCSeCbl (4), based on synchrotron diffraction data collected at 100 K, are described. The nitro group in (1) was found to be disordered with two orientations that differ by a rotation of ∼60° about the Co—NO2 bond, whereas in (2) the nitro group has only one orientation. The first X-ray structural determination of a cobalamin with a Co—Se bond is reported. Comparison of the axial distances indicates that SeCN has a bond length of 2.384 (3) Å and that the trans influence on the Co—N bond is only slightly greater than that of SCN. The crystals of the thiocyanate cobalamin contain both the S- and N-bonded coordination isomers in a 3:2 ratio. The structural features of the Co—S bond in cobalamins are discussed. The crystal chemistry of cobalamins is discussed in terms of packing of roughly spherical molecules. The unit-cell parameters can be used to group the cobalamins' crystal structures in different arrays intermediate between distorted hexagonal close packing and primitive hexagonal arrangements. The structural features of cobalamins, and of cobaloximes that have the same axial fragment as the cobalamins, are reviewed and discussed in terms of the cis influence of the equatorial ligand.
Supporting information
CCDC references: 205160; 205161; 205162; 205163
For all compounds, program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997).
Crystal data top
(C62H88CoN14O16P)·2(LiCl)·8(H2O) | Dx = 1.253 Mg m−3 |
Mr = 1604.27 | Synchrotron radiation, λ = 0.80000 Å |
Orthorhombic, p212121 | Cell parameters from three frames with I>20sigma(I) reflections |
a = 15.387 (5) Å | θ = not available–not available° |
b = 22.673 (8) Å | µ = 0.36 mm−1 |
c = 24.381 (4) Å | T = 100 K |
V = 8506 (4) Å3 | Prism, red |
Z = 4 | 0.4 × 0.2 × 0.2 mm |
F(000) = 3380 | |
Data collection top
Area detector MAR345 Image Plate diffractometer | 12394 reflections with I > 2σ(I) |
Radiation source: Elettra synchrotron - Trieste, Italy | Rint = 0.042 |
Si111 monochromator | θmax = 29.8°, θmin = 2.7° |
60 frames rotaton 3=B0 phi scans | h = −19→19 |
17727 measured reflections | k = −27→27 |
16605 independent reflections | l = −30→30 |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.104 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.306 | Calculated w = 1/[σ2(Fo2) + (0.2P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.21 | (Δ/σ)max = 2.158 |
16605 reflections | Δρmax = 1.15 e Å−3 |
966 parameters | Δρmin = −0.92 e Å−3 |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: −0.08 (2) |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F2, conventional
R-factors R are based on F, with F set to zero for
negative F2. The threshold expression of F2 >
σ(F2) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F2 are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Co | 0.29596 (5) | 0.10186 (3) | 0.22421 (4) | 0.0554 (2) | |
NX | 0.2663 (3) | 0.1241 (2) | 0.1496 (3) | 0.0594 (13) | |
O1X1 | 0.2201 (7) | 0.1664 (3) | 0.1398 (3) | 0.071 (2) | 0.60 |
O2X1 | 0.2895 (5) | 0.0897 (3) | 0.1141 (4) | 0.0687 (19) | 0.60 |
O1X2 | 0.3258 (8) | 0.1445 (7) | 0.1153 (8) | 0.097 (5) | 0.40 |
O2X2 | 0.1927 (7) | 0.1244 (7) | 0.1300 (7) | 0.087 (4) | 0.40 |
C1 | 0.1941 (3) | 0.1924 (2) | 0.2792 (3) | 0.0565 (14) | |
C2 | 0.0973 (4) | 0.2133 (2) | 0.2735 (3) | 0.0623 (15) | |
C3 | 0.0476 (4) | 0.1520 (2) | 0.2779 (3) | 0.0586 (14) | |
H3 | −0.0068 | 0.1543 | 0.2557 | 0.070* | |
C4 | 0.1112 (4) | 0.1115 (2) | 0.2489 (3) | 0.0579 (14) | |
C5 | 0.0896 (4) | 0.0588 (2) | 0.2197 (3) | 0.0560 (13) | |
C6 | 0.1517 (4) | 0.0182 (3) | 0.2040 (3) | 0.0582 (14) | |
C7 | 0.1389 (4) | −0.0412 (3) | 0.1742 (3) | 0.0640 (16) | |
C8 | 0.2239 (4) | −0.0726 (2) | 0.1930 (3) | 0.0630 (16) | |
H8 | 0.2440 | −0.1006 | 0.1639 | 0.076* | |
C9 | 0.2854 (4) | −0.0210 (2) | 0.1966 (3) | 0.0616 (15) | |
C10 | 0.3726 (4) | −0.0243 (2) | 0.1845 (3) | 0.0642 (17) | |
H10 | 0.3961 | −0.0624 | 0.1776 | 0.077* | |
C11 | 0.4296 (4) | 0.0237 (2) | 0.1814 (3) | 0.0580 (15) | |
C12 | 0.5166 (4) | 0.0213 (2) | 0.1529 (4) | 0.0690 (19) | |
C13 | 0.5598 (4) | 0.0780 (2) | 0.1777 (3) | 0.0626 (16) | |
H13 | 0.5922 | 0.0996 | 0.1483 | 0.075* | |
C14 | 0.4826 (4) | 0.1140 (2) | 0.1957 (3) | 0.0611 (16) | |
C15 | 0.4857 (4) | 0.1736 (2) | 0.2099 (3) | 0.0611 (16) | |
C16 | 0.4109 (4) | 0.2046 (2) | 0.2285 (3) | 0.0561 (14) | |
C17 | 0.4032 (4) | 0.2727 (2) | 0.2375 (3) | 0.0568 (14) | |
C18 | 0.3143 (3) | 0.2774 (2) | 0.2668 (3) | 0.0579 (15) | |
H18 | 0.3242 | 0.2707 | 0.3068 | 0.069* | |
C19 | 0.2649 (4) | 0.2242 (2) | 0.2443 (3) | 0.0557 (14) | |
H19 | 0.2392 | 0.2349 | 0.2079 | 0.067* | |
C20 | 0.2254 (4) | 0.1897 (3) | 0.3388 (3) | 0.0585 (14) | |
H20A | 0.1933 | 0.1589 | 0.3585 | 0.088* | |
H20B | 0.2152 | 0.2279 | 0.3566 | 0.088* | |
H20C | 0.2876 | 0.1806 | 0.3396 | 0.088* | |
N21 | 0.1913 (3) | 0.13215 (18) | 0.2515 (2) | 0.0562 (11) | |
N22 | 0.2406 (3) | 0.02732 (18) | 0.2109 (2) | 0.0542 (12) | |
N23 | 0.4089 (3) | 0.07833 (19) | 0.1989 (3) | 0.0590 (12) | |
N24 | 0.3344 (3) | 0.18031 (19) | 0.2355 (2) | 0.0561 (12) | |
C25 | 0.0682 (5) | 0.2588 (3) | 0.3156 (4) | 0.0729 (19) | |
H25A | 0.0971 | 0.2965 | 0.3082 | 0.109* | |
H25B | 0.0838 | 0.2452 | 0.3525 | 0.109* | |
H25C | 0.0051 | 0.2641 | 0.3133 | 0.109* | |
C26 | 0.0798 (4) | 0.2387 (3) | 0.2163 (3) | 0.0652 (16) | |
H26A | 0.1162 | 0.2743 | 0.2115 | 0.078* | |
H26B | 0.0988 | 0.2094 | 0.1887 | 0.078* | |
C27 | −0.0129 (5) | 0.2549 (3) | 0.2043 (5) | 0.086 (3) | |
O28 | −0.0724 (5) | 0.2184 (4) | 0.2053 (7) | 0.192 (7) | |
N29 | −0.0314 (5) | 0.3097 (3) | 0.1920 (4) | 0.095 (2) | |
H29A | −0.0853 | 0.3199 | 0.1847 | 0.114* | |
H29B | 0.0101 | 0.3364 | 0.1911 | 0.114* | |
C30 | 0.0242 (5) | 0.1319 (3) | 0.3353 (4) | 0.0745 (19) | |
H30A | 0.0779 | 0.1180 | 0.3536 | 0.089* | |
H30B | 0.0031 | 0.1666 | 0.3561 | 0.089* | |
C31 | −0.0430 (4) | 0.0839 (3) | 0.3396 (4) | 0.0700 (18) | |
H31A | −0.0928 | 0.0945 | 0.3159 | 0.084* | |
H31B | −0.0177 | 0.0470 | 0.3251 | 0.084* | |
C32 | −0.0758 (4) | 0.0725 (3) | 0.3954 (3) | 0.0650 (16) | |
O33 | −0.0791 (3) | 0.1147 (2) | 0.4321 (3) | 0.0742 (13) | |
N34 | −0.1014 (4) | 0.0199 (2) | 0.4080 (3) | 0.0750 (16) | |
H34A | −0.1210 | 0.0124 | 0.4412 | 0.090* | |
H34B | −0.0992 | −0.0085 | 0.3834 | 0.090* | |
C35 | −0.0048 (4) | 0.0491 (3) | 0.2056 (3) | 0.0675 (17) | |
H35A | −0.0089 | 0.0267 | 0.1713 | 0.101* | |
H35B | −0.0337 | 0.0873 | 0.2012 | 0.101* | |
H35C | −0.0330 | 0.0269 | 0.2351 | 0.101* | |
C36 | 0.0585 (5) | −0.0776 (3) | 0.1890 (4) | 0.081 (2) | |
H36A | 0.0449 | −0.0723 | 0.2279 | 0.121* | |
H36B | 0.0700 | −0.1194 | 0.1818 | 0.121* | |
H36C | 0.0091 | −0.0645 | 0.1667 | 0.121* | |
C37 | 0.1443 (5) | −0.0300 (4) | 0.1111 (4) | 0.079 (2) | |
H37A | 0.1954 | −0.0042 | 0.1055 | 0.094* | |
H37B | 0.1593 | −0.0685 | 0.0944 | 0.094* | |
C38 | 0.0796 (9) | −0.0070 (16) | 0.0795 (6) | 0.222 (12) | |
O39 | 0.0160 (5) | −0.0346 (5) | 0.0562 (4) | 0.135 (3) | |
N40 | 0.0863 (17) | 0.0582 (8) | 0.0739 (7) | 0.217 (11) | |
H40A | 0.0470 | 0.0777 | 0.0549 | 0.260* | |
H40B | 0.1294 | 0.0772 | 0.0896 | 0.260* | |
C41 | 0.2158 (4) | −0.1053 (2) | 0.2481 (3) | 0.0636 (15) | |
H41A | 0.1835 | −0.0798 | 0.2740 | 0.076* | |
H41B | 0.1810 | −0.1414 | 0.2423 | 0.076* | |
C42 | 0.3017 (4) | −0.1224 (3) | 0.2742 (4) | 0.0735 (19) | |
H42A | 0.3372 | −0.1441 | 0.2469 | 0.088* | |
H42B | 0.3337 | −0.0862 | 0.2844 | 0.088* | |
C43 | 0.2903 (6) | −0.1603 (5) | 0.3243 (5) | 0.094 (3) | |
O44 | 0.2331 (5) | −0.2024 (5) | 0.3230 (5) | 0.156 (5) | |
N45 | 0.3481 (7) | −0.1548 (4) | 0.3617 (4) | 0.110 (3) | |
H45A | 0.3507 | −0.1806 | 0.3886 | 0.133* | |
H45B | 0.3852 | −0.1253 | 0.3604 | 0.133* | |
C46 | 0.4986 (5) | 0.0323 (3) | 0.0911 (4) | 0.079 (2) | |
H46A | 0.4591 | 0.0019 | 0.0771 | 0.119* | |
H46B | 0.5534 | 0.0309 | 0.0707 | 0.119* | |
H46C | 0.4718 | 0.0712 | 0.0864 | 0.119* | |
C47 | 0.5659 (4) | −0.0360 (2) | 0.1594 (4) | 0.075 (2) | |
H47A | 0.5304 | −0.0687 | 0.1455 | 0.113* | |
H47B | 0.5789 | −0.0426 | 0.1982 | 0.113* | |
H47C | 0.6203 | −0.0339 | 0.1386 | 0.113* | |
C48 | 0.6196 (4) | 0.0670 (3) | 0.2265 (4) | 0.075 (2) | |
H48A | 0.5965 | 0.0333 | 0.2479 | 0.090* | |
H48B | 0.6184 | 0.1022 | 0.2506 | 0.090* | |
C49 | 0.7140 (5) | 0.0539 (3) | 0.2108 (5) | 0.094 (3) | |
H49A | 0.7152 | 0.0270 | 0.1788 | 0.113* | |
H49B | 0.7435 | 0.0340 | 0.2418 | 0.113* | |
C50 | 0.7623 (6) | 0.1113 (4) | 0.1967 (8) | 0.113 (4) | |
O51 | 0.7711 (6) | 0.1499 (3) | 0.2351 (5) | 0.131 (3) | |
N52 | 0.7891 (7) | 0.1191 (4) | 0.1489 (5) | 0.119 (3) | |
H52A | 0.8154 | 0.1522 | 0.1401 | 0.143* | |
H52B | 0.7816 | 0.0915 | 0.1240 | 0.143* | |
C53 | 0.5710 (4) | 0.2056 (3) | 0.2023 (4) | 0.0699 (19) | |
H53A | 0.6009 | 0.2086 | 0.2377 | 0.105* | |
H53B | 0.5600 | 0.2453 | 0.1879 | 0.105* | |
H53C | 0.6075 | 0.1837 | 0.1764 | 0.105* | |
C54 | 0.4012 (4) | 0.3009 (3) | 0.1798 (3) | 0.0650 (17) | |
H54A | 0.3442 | 0.2940 | 0.1630 | 0.097* | |
H54B | 0.4465 | 0.2831 | 0.1570 | 0.097* | |
H54C | 0.4115 | 0.3434 | 0.1829 | 0.097* | |
C55 | 0.4745 (4) | 0.3029 (2) | 0.2729 (3) | 0.0574 (14) | |
H55A | 0.5292 | 0.3041 | 0.2515 | 0.069* | |
H55B | 0.4567 | 0.3441 | 0.2801 | 0.069* | |
C56 | 0.4925 (4) | 0.2721 (2) | 0.3282 (3) | 0.0642 (17) | |
H56A | 0.4372 | 0.2672 | 0.3484 | 0.077* | |
H56B | 0.5172 | 0.2325 | 0.3213 | 0.077* | |
C57 | 0.5550 (4) | 0.3075 (2) | 0.3624 (3) | 0.0660 (17) | |
O58 | 0.6283 (3) | 0.3197 (2) | 0.3449 (3) | 0.0769 (14) | |
N59 | 0.5257 (4) | 0.3286 (2) | 0.4108 (3) | 0.0718 (16) | |
H59 | 0.4721 | 0.3204 | 0.4208 | 0.086* | |
C60 | 0.2713 (4) | 0.3384 (2) | 0.2601 (3) | 0.0615 (16) | |
H60A | 0.3133 | 0.3660 | 0.2431 | 0.074* | |
H60B | 0.2206 | 0.3350 | 0.2353 | 0.074* | |
C61 | 0.2414 (4) | 0.3635 (2) | 0.3158 (3) | 0.0612 (16) | |
O62 | 0.2715 (3) | 0.34728 (18) | 0.3591 (2) | 0.0619 (11) | |
N63 | 0.1829 (4) | 0.4086 (2) | 0.3097 (3) | 0.0727 (16) | |
H63A | 0.1645 | 0.4282 | 0.3386 | 0.087* | |
H63B | 0.1637 | 0.4180 | 0.2768 | 0.087* | |
CP1 | 0.5791 (6) | 0.3642 (3) | 0.4468 (4) | 0.077 (2) | |
HP1A | 0.5404 | 0.3863 | 0.4719 | 0.092* | |
HP1B | 0.6107 | 0.3934 | 0.4242 | 0.092* | |
CP2 | 0.6455 (5) | 0.3301 (3) | 0.4814 (4) | 0.0710 (18) | |
HP2 | 0.6819 | 0.3051 | 0.4566 | 0.085* | |
CP3 | 0.7040 (7) | 0.3705 (3) | 0.5140 (4) | 0.085 (2) | |
HP3A | 0.6689 | 0.4009 | 0.5320 | 0.128* | |
HP3B | 0.7460 | 0.3893 | 0.4893 | 0.128* | |
HP3C | 0.7352 | 0.3475 | 0.5418 | 0.128* | |
P1 | 0.60672 (13) | 0.22373 (7) | 0.52041 (10) | 0.0716 (5) | |
OP4 | 0.6947 (4) | 0.2065 (2) | 0.5346 (3) | 0.0773 (14) | |
OP5 | 0.5361 (4) | 0.2006 (2) | 0.5566 (3) | 0.0901 (17) | |
OP2 | 0.5879 (3) | 0.20618 (15) | 0.4576 (2) | 0.0627 (11) | |
OP3 | 0.5967 (4) | 0.29279 (18) | 0.5171 (2) | 0.0704 (12) | |
CR1 | 0.4966 (4) | 0.0696 (2) | 0.4046 (3) | 0.0608 (16) | |
HR1 | 0.5048 | 0.0352 | 0.4298 | 0.073* | |
CR2 | 0.4847 (4) | 0.1260 (2) | 0.4380 (3) | 0.0627 (16) | |
HR2 | 0.4568 | 0.1177 | 0.4742 | 0.075* | |
CR3 | 0.5783 (4) | 0.1448 (2) | 0.4447 (3) | 0.0619 (16) | |
HR3 | 0.6067 | 0.1204 | 0.4738 | 0.074* | |
CR4 | 0.6171 (4) | 0.1303 (2) | 0.3900 (3) | 0.0639 (16) | |
HR4 | 0.6058 | 0.1632 | 0.3636 | 0.077* | |
CR5 | 0.7137 (4) | 0.1171 (3) | 0.3922 (4) | 0.083 (2) | |
HR5A | 0.7457 | 0.1535 | 0.4020 | 0.099* | |
HR5B | 0.7249 | 0.0875 | 0.4212 | 0.099* | |
OR6 | 0.5714 (3) | 0.07777 (18) | 0.3727 (2) | 0.0663 (12) | |
OR7 | 0.4362 (3) | 0.16687 (16) | 0.4071 (2) | 0.0659 (12) | |
HR7 | 0.4153 | 0.1962 | 0.4246 | 0.099* | |
OR8 | 0.7454 (4) | 0.0950 (3) | 0.3401 (3) | 0.0984 (19) | |
HR8 | 0.7523 | 0.1097 | 0.3094 | 0.148* | |
NB1 | 0.4236 (3) | 0.0586 (2) | 0.3684 (3) | 0.0609 (13) | |
CB2 | 0.4104 (4) | 0.0858 (2) | 0.3199 (3) | 0.0629 (16) | |
HB2 | 0.4521 | 0.1104 | 0.3025 | 0.075* | |
NB3 | 0.3297 (3) | 0.07388 (18) | 0.2987 (3) | 0.0587 (12) | |
CB4 | 0.2079 (4) | 0.0147 (2) | 0.3418 (3) | 0.0605 (14) | |
HB4 | 0.1667 | 0.0224 | 0.3138 | 0.073* | |
CB5 | 0.1861 (4) | −0.0219 (2) | 0.3869 (3) | 0.0616 (15) | |
CB6 | 0.2442 (4) | −0.0301 (2) | 0.4305 (3) | 0.0653 (16) | |
CB7 | 0.3264 (4) | −0.0040 (2) | 0.4288 (3) | 0.0614 (15) | |
HB7 | 0.3667 | −0.0093 | 0.4579 | 0.074* | |
CB8 | 0.3475 (4) | 0.0296 (2) | 0.3833 (3) | 0.0612 (15) | |
CB9 | 0.2893 (4) | 0.0388 (2) | 0.3394 (3) | 0.0591 (14) | |
CB10 | 0.0984 (5) | −0.0512 (3) | 0.3892 (4) | 0.0743 (18) | |
H10A | 0.0695 | −0.0472 | 0.3536 | 0.111* | |
H10B | 0.0630 | −0.0323 | 0.4177 | 0.111* | |
H10C | 0.1057 | −0.0931 | 0.3980 | 0.111* | |
CB11 | 0.2213 (6) | −0.0686 (4) | 0.4787 (4) | 0.079 (2) | |
H11A | 0.2157 | −0.1096 | 0.4665 | 0.119* | |
H11B | 0.1661 | −0.0554 | 0.4946 | 0.119* | |
H11C | 0.2672 | −0.0658 | 0.5065 | 0.119* | |
Cl1 | 0.10747 (14) | 0.41923 (8) | 0.18799 (11) | 0.0868 (6) | |
Cl2 | 0.7208 (3) | 0.03744 (15) | 0.0252 (3) | 0.181 (2) | |
Li1 | 0.7361 (8) | 0.1345 (5) | 0.5690 (6) | 0.075 (3) | |
Li2 | −0.1961 (2) | 0.23267 (12) | 0.23852 (15) | 0.126 (8) | |
OW1 | −0.2184 (2) | 0.25436 (12) | 0.31769 (15) | 0.161 (4) | |
H1W1 | −0.1828 | 0.2471 | 0.3480 | 0.242* | |
H1W2 | −0.2687 | 0.2738 | 0.3293 | 0.242* | |
OW2 | 0.8701 (2) | 0.23998 (12) | 0.53811 (15) | 0.0850 (16) | |
H2W1 | 0.8751 | 0.2451 | 0.5002 | 0.127* | |
H2W2 | 0.8114 | 0.2362 | 0.5473 | 0.127* | |
OW3 | 0.3922 (2) | 0.26573 (12) | 0.57769 (15) | 0.116 (3) | |
H3W1 | 0.4496 | 0.2524 | 0.5749 | 0.174* | |
H3W2 | 0.3912 | 0.3067 | 0.5738 | 0.174* | |
OW4 | 0.8278 (2) | 0.09434 (12) | 0.53061 (15) | 0.0928 (18) | |
H4W1 | 0.8203 | 0.0539 | 0.5245 | 0.139* | |
H4W2 | 0.8642 | 0.1098 | 0.5035 | 0.139* | |
OW5 | 0.6508 (2) | 0.06867 (12) | 0.56974 (15) | 0.141 (4) | |
H5W1 | 0.5936 | 0.0610 | 0.5588 | 0.212* | |
H5W2 | 0.6885 | 0.0442 | 0.5501 | 0.212* | |
OW6 | 0.3103 (2) | 0.47370 (12) | 0.16651 (15) | 0.175 (5) | |
H6W1 | 0.3015 | 0.5142 | 0.1615 | 0.263* | |
H6W2 | 0.2568 | 0.4556 | 0.1732 | 0.263* | |
OW7 | 0.2014 (16) | −0.2705 (10) | 0.4101 (8) | 0.145 (6)* | 0.50 |
OW8A | 0.5223 (10) | −0.0766 (6) | 0.3888 (5) | 0.111 (4)* | 0.60 |
OW8B | 0.5129 (17) | −0.0612 (11) | 0.3174 (9) | 0.126 (7)* | 0.40 |
OW9 | 0.315 (2) | 0.2603 (14) | 0.0180 (11) | 0.186 (10)* | 0.50 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Co | 0.0350 (3) | 0.0278 (3) | 0.1032 (6) | −0.0020 (3) | −0.0036 (4) | −0.0003 (3) |
NX | 0.042 (2) | 0.034 (2) | 0.102 (4) | 0.0056 (18) | −0.007 (2) | −0.006 (2) |
O1X1 | 0.089 (6) | 0.038 (3) | 0.086 (5) | 0.011 (4) | −0.014 (4) | 0.004 (3) |
O2X1 | 0.055 (4) | 0.056 (4) | 0.095 (5) | 0.012 (3) | −0.002 (4) | −0.016 (3) |
O1X2 | 0.037 (6) | 0.090 (9) | 0.166 (14) | −0.029 (6) | −0.003 (7) | 0.040 (10) |
O2X2 | 0.022 (5) | 0.097 (10) | 0.142 (12) | −0.007 (5) | −0.002 (6) | 0.009 (9) |
C1 | 0.032 (2) | 0.030 (2) | 0.107 (4) | −0.0035 (18) | 0.002 (3) | 0.001 (2) |
C2 | 0.039 (3) | 0.033 (2) | 0.115 (5) | −0.002 (2) | 0.008 (3) | −0.006 (3) |
C3 | 0.038 (3) | 0.032 (2) | 0.106 (4) | −0.0023 (19) | 0.001 (3) | 0.002 (3) |
C4 | 0.040 (3) | 0.036 (2) | 0.097 (4) | −0.001 (2) | −0.004 (3) | 0.000 (3) |
C5 | 0.033 (2) | 0.041 (2) | 0.094 (4) | −0.0020 (19) | −0.002 (3) | 0.002 (3) |
C6 | 0.037 (3) | 0.041 (3) | 0.097 (4) | −0.002 (2) | −0.004 (3) | −0.005 (3) |
C7 | 0.044 (3) | 0.040 (3) | 0.108 (5) | −0.007 (2) | −0.001 (3) | −0.007 (3) |
C8 | 0.037 (3) | 0.037 (3) | 0.116 (5) | −0.006 (2) | 0.001 (3) | −0.004 (3) |
C9 | 0.041 (3) | 0.033 (2) | 0.111 (5) | −0.005 (2) | 0.008 (3) | 0.001 (3) |
C10 | 0.038 (3) | 0.024 (2) | 0.131 (6) | −0.0046 (19) | 0.004 (3) | −0.010 (3) |
C11 | 0.039 (3) | 0.029 (2) | 0.106 (5) | −0.007 (2) | 0.004 (3) | 0.002 (2) |
C12 | 0.040 (3) | 0.031 (2) | 0.135 (6) | 0.000 (2) | 0.003 (3) | −0.007 (3) |
C13 | 0.038 (3) | 0.027 (2) | 0.123 (5) | −0.002 (2) | 0.008 (3) | −0.005 (3) |
C14 | 0.035 (3) | 0.028 (2) | 0.120 (5) | −0.0029 (19) | 0.000 (3) | −0.009 (3) |
C15 | 0.032 (2) | 0.031 (2) | 0.120 (5) | −0.0059 (19) | −0.002 (3) | −0.003 (3) |
C16 | 0.039 (3) | 0.026 (2) | 0.103 (4) | −0.0039 (18) | 0.001 (3) | 0.000 (2) |
C17 | 0.037 (3) | 0.031 (2) | 0.103 (5) | −0.0043 (19) | −0.002 (3) | −0.001 (2) |
C18 | 0.039 (3) | 0.024 (2) | 0.111 (5) | −0.0003 (18) | −0.005 (3) | 0.001 (2) |
C19 | 0.036 (2) | 0.026 (2) | 0.105 (4) | −0.0018 (18) | 0.007 (3) | 0.006 (2) |
C20 | 0.045 (3) | 0.044 (3) | 0.087 (4) | −0.005 (2) | 0.000 (3) | 0.001 (3) |
N21 | 0.041 (2) | 0.0310 (19) | 0.097 (3) | −0.0076 (17) | −0.005 (2) | 0.004 (2) |
N22 | 0.035 (2) | 0.0264 (18) | 0.101 (4) | −0.0006 (16) | −0.001 (2) | 0.0037 (19) |
N23 | 0.038 (2) | 0.0271 (18) | 0.112 (4) | −0.0081 (17) | −0.001 (2) | −0.007 (2) |
N24 | 0.037 (2) | 0.035 (2) | 0.096 (4) | −0.0024 (17) | 0.000 (2) | 0.006 (2) |
C25 | 0.049 (3) | 0.041 (3) | 0.130 (6) | −0.002 (2) | 0.013 (4) | −0.010 (3) |
C26 | 0.045 (3) | 0.039 (3) | 0.111 (5) | 0.007 (2) | −0.002 (3) | 0.004 (3) |
C27 | 0.047 (4) | 0.046 (3) | 0.165 (8) | 0.003 (3) | 0.001 (4) | 0.015 (4) |
O28 | 0.054 (3) | 0.089 (5) | 0.433 (19) | −0.019 (3) | −0.055 (7) | 0.119 (8) |
N29 | 0.055 (3) | 0.062 (4) | 0.166 (7) | 0.019 (3) | −0.009 (4) | 0.020 (4) |
C30 | 0.063 (4) | 0.053 (3) | 0.107 (5) | −0.021 (3) | 0.008 (4) | −0.010 (3) |
C31 | 0.043 (3) | 0.049 (3) | 0.117 (6) | −0.013 (3) | 0.000 (3) | 0.001 (3) |
C32 | 0.038 (3) | 0.056 (3) | 0.102 (5) | 0.000 (2) | 0.000 (3) | −0.016 (3) |
O33 | 0.050 (2) | 0.046 (2) | 0.126 (4) | −0.0091 (18) | 0.003 (3) | −0.006 (2) |
N34 | 0.061 (3) | 0.044 (3) | 0.119 (5) | −0.004 (2) | 0.008 (3) | −0.009 (3) |
C35 | 0.033 (3) | 0.065 (4) | 0.104 (5) | −0.007 (2) | −0.003 (3) | −0.008 (3) |
C36 | 0.048 (3) | 0.056 (3) | 0.138 (7) | −0.020 (3) | −0.012 (4) | 0.002 (4) |
C37 | 0.064 (4) | 0.066 (4) | 0.106 (6) | −0.025 (3) | −0.001 (4) | −0.009 (4) |
C38 | 0.059 (7) | 0.50 (4) | 0.105 (9) | 0.026 (13) | 0.002 (7) | 0.012 (15) |
O39 | 0.060 (4) | 0.175 (9) | 0.170 (7) | −0.026 (5) | −0.016 (4) | 0.034 (7) |
N40 | 0.30 (3) | 0.167 (14) | 0.181 (13) | 0.111 (17) | 0.011 (14) | 0.031 (11) |
C41 | 0.038 (3) | 0.036 (2) | 0.117 (5) | −0.007 (2) | −0.002 (3) | 0.004 (3) |
C42 | 0.040 (3) | 0.042 (3) | 0.138 (6) | 0.001 (2) | −0.010 (4) | −0.002 (3) |
C43 | 0.046 (4) | 0.103 (6) | 0.132 (7) | 0.016 (4) | −0.009 (5) | 0.017 (5) |
O44 | 0.063 (4) | 0.164 (8) | 0.241 (11) | −0.025 (5) | −0.029 (5) | 0.119 (8) |
N45 | 0.121 (7) | 0.079 (5) | 0.131 (6) | 0.047 (5) | −0.030 (6) | −0.011 (4) |
C46 | 0.052 (4) | 0.057 (4) | 0.129 (7) | −0.007 (3) | 0.011 (4) | −0.012 (4) |
C47 | 0.043 (3) | 0.032 (2) | 0.150 (7) | −0.002 (2) | 0.008 (4) | −0.014 (3) |
C48 | 0.041 (3) | 0.041 (3) | 0.143 (6) | 0.001 (2) | −0.010 (4) | −0.010 (3) |
C49 | 0.043 (3) | 0.037 (3) | 0.203 (9) | 0.000 (2) | −0.006 (5) | −0.024 (4) |
C50 | 0.053 (4) | 0.052 (4) | 0.233 (14) | −0.008 (3) | 0.008 (7) | −0.006 (6) |
O51 | 0.091 (5) | 0.075 (4) | 0.227 (9) | −0.031 (4) | 0.018 (6) | −0.012 (5) |
N52 | 0.104 (7) | 0.081 (5) | 0.173 (9) | −0.020 (5) | 0.030 (7) | −0.006 (5) |
C53 | 0.033 (3) | 0.037 (3) | 0.140 (6) | −0.008 (2) | 0.002 (3) | −0.006 (3) |
C54 | 0.042 (3) | 0.037 (2) | 0.116 (5) | −0.003 (2) | −0.004 (3) | 0.013 (3) |
C55 | 0.041 (3) | 0.026 (2) | 0.105 (4) | 0.0004 (18) | −0.003 (3) | 0.003 (2) |
C56 | 0.052 (3) | 0.025 (2) | 0.115 (5) | −0.008 (2) | −0.018 (3) | 0.008 (3) |
C57 | 0.055 (3) | 0.028 (2) | 0.115 (5) | −0.006 (2) | −0.014 (3) | 0.006 (3) |
O58 | 0.054 (3) | 0.059 (3) | 0.117 (4) | −0.011 (2) | −0.007 (3) | 0.003 (2) |
N59 | 0.059 (3) | 0.034 (2) | 0.123 (5) | 0.008 (2) | −0.006 (3) | −0.003 (3) |
C60 | 0.047 (3) | 0.030 (2) | 0.107 (5) | 0.004 (2) | −0.004 (3) | 0.002 (2) |
C61 | 0.041 (3) | 0.029 (2) | 0.114 (5) | 0.005 (2) | 0.008 (3) | −0.003 (3) |
O62 | 0.043 (2) | 0.0408 (19) | 0.102 (3) | 0.0055 (16) | −0.005 (2) | 0.0001 (19) |
N63 | 0.046 (3) | 0.036 (2) | 0.136 (5) | 0.013 (2) | −0.002 (3) | 0.002 (3) |
CP1 | 0.085 (5) | 0.043 (3) | 0.102 (5) | 0.000 (3) | −0.008 (4) | −0.002 (3) |
CP2 | 0.061 (4) | 0.046 (3) | 0.106 (5) | −0.015 (3) | −0.003 (4) | 0.002 (3) |
CP3 | 0.089 (6) | 0.056 (4) | 0.111 (6) | −0.016 (4) | −0.008 (5) | 0.001 (4) |
P1 | 0.0564 (9) | 0.0368 (7) | 0.1215 (15) | −0.0038 (6) | −0.0085 (10) | −0.0013 (8) |
OP4 | 0.061 (3) | 0.046 (2) | 0.125 (4) | −0.007 (2) | −0.021 (3) | −0.002 (2) |
OP5 | 0.063 (3) | 0.049 (2) | 0.159 (5) | −0.007 (2) | 0.003 (3) | −0.009 (3) |
OP2 | 0.051 (2) | 0.0254 (16) | 0.111 (3) | −0.0050 (15) | −0.021 (2) | 0.0002 (17) |
OP3 | 0.070 (3) | 0.0361 (19) | 0.105 (3) | −0.0008 (19) | −0.003 (3) | 0.002 (2) |
CR1 | 0.042 (3) | 0.028 (2) | 0.112 (5) | 0.001 (2) | −0.021 (3) | 0.000 (2) |
CR2 | 0.050 (3) | 0.025 (2) | 0.113 (5) | −0.002 (2) | −0.017 (3) | 0.002 (3) |
CR3 | 0.046 (3) | 0.026 (2) | 0.114 (5) | −0.002 (2) | −0.020 (3) | −0.004 (3) |
CR4 | 0.037 (3) | 0.038 (3) | 0.117 (5) | 0.000 (2) | −0.012 (3) | −0.006 (3) |
CR5 | 0.037 (3) | 0.061 (4) | 0.151 (7) | 0.004 (3) | −0.010 (4) | −0.012 (4) |
OR6 | 0.039 (2) | 0.0379 (18) | 0.122 (4) | −0.0033 (15) | −0.011 (2) | −0.009 (2) |
OR7 | 0.053 (2) | 0.0281 (16) | 0.117 (3) | 0.0069 (16) | −0.016 (2) | 0.0044 (18) |
OR8 | 0.055 (3) | 0.082 (4) | 0.159 (6) | 0.008 (3) | 0.002 (3) | −0.013 (4) |
NB1 | 0.038 (2) | 0.039 (2) | 0.105 (4) | −0.0043 (18) | −0.015 (3) | −0.006 (2) |
CB2 | 0.041 (3) | 0.029 (2) | 0.119 (5) | 0.0004 (19) | −0.010 (3) | 0.005 (3) |
NB3 | 0.039 (2) | 0.0285 (19) | 0.109 (4) | −0.0077 (17) | −0.001 (2) | −0.003 (2) |
CB4 | 0.047 (3) | 0.026 (2) | 0.108 (4) | −0.002 (2) | −0.006 (3) | 0.001 (2) |
CB5 | 0.050 (3) | 0.033 (2) | 0.103 (4) | −0.003 (2) | 0.003 (3) | 0.000 (2) |
CB6 | 0.053 (3) | 0.034 (2) | 0.109 (5) | −0.006 (2) | −0.002 (3) | 0.004 (3) |
CB7 | 0.047 (3) | 0.033 (2) | 0.104 (5) | 0.000 (2) | −0.008 (3) | −0.001 (3) |
CB8 | 0.054 (3) | 0.028 (2) | 0.102 (5) | −0.005 (2) | −0.010 (3) | 0.000 (2) |
CB9 | 0.036 (3) | 0.029 (2) | 0.113 (4) | −0.004 (2) | −0.006 (3) | 0.002 (2) |
CB10 | 0.047 (3) | 0.063 (4) | 0.113 (5) | −0.006 (3) | −0.001 (4) | 0.013 (4) |
CB11 | 0.065 (5) | 0.069 (4) | 0.104 (5) | −0.008 (3) | −0.003 (4) | 0.014 (4) |
Cl1 | 0.0704 (11) | 0.0564 (9) | 0.1336 (17) | 0.0086 (8) | −0.0075 (11) | 0.0169 (9) |
Cl2 | 0.120 (3) | 0.0781 (17) | 0.346 (7) | 0.0040 (17) | 0.032 (4) | 0.018 (3) |
Li1 | 0.052 (6) | 0.048 (5) | 0.124 (9) | 0.003 (4) | −0.011 (6) | 0.008 (6) |
Li2 | 0.074 (9) | 0.051 (7) | 0.25 (2) | −0.012 (6) | −0.002 (13) | −0.005 (10) |
OW1 | 0.181 (10) | 0.079 (4) | 0.223 (10) | 0.054 (6) | 0.015 (9) | 0.028 (6) |
OW2 | 0.055 (3) | 0.051 (2) | 0.149 (5) | −0.012 (2) | 0.001 (3) | −0.006 (3) |
OW3 | 0.073 (4) | 0.056 (3) | 0.219 (8) | 0.016 (3) | −0.035 (5) | −0.033 (4) |
OW4 | 0.099 (4) | 0.057 (3) | 0.123 (4) | 0.020 (3) | 0.017 (4) | 0.009 (3) |
OW5 | 0.129 (7) | 0.166 (8) | 0.129 (6) | −0.079 (7) | −0.038 (5) | 0.034 (6) |
OW6 | 0.185 (12) | 0.112 (6) | 0.229 (11) | −0.058 (8) | −0.034 (10) | 0.050 (7) |
Geometric parameters (Å, º) top
Co—N21 | 1.873 (5) | C46—H46C | 0.9800 |
Co—N24 | 1.894 (5) | C47—H47A | 0.9800 |
Co—N22 | 1.920 (4) | C47—H47B | 0.9800 |
Co—N23 | 1.919 (5) | C47—H47C | 0.9800 |
Co—NX | 1.942 (6) | C48—C49 | 1.531 (10) |
Co—NB3 | 1.992 (6) | C48—H48A | 0.9900 |
NX—O2X1 | 1.220 (9) | C48—H48B | 0.9900 |
NX—O1X1 | 1.217 (9) | C49—C50 | 1.538 (12) |
NX—O2X2 | 1.230 (13) | C49—H49A | 0.9900 |
NX—O1X2 | 1.324 (15) | C49—H49B | 0.9900 |
O1X1—O2X2 | 1.068 (17) | C50—N52 | 1.248 (18) |
O2X1—O1X2 | 1.363 (16) | C50—O51 | 1.290 (17) |
O2X1—O2X2 | 1.730 (15) | N52—H52A | 0.8800 |
C1—N21 | 1.525 (7) | N52—H52B | 0.8800 |
C1—C20 | 1.532 (10) | C53—H53A | 0.9800 |
C1—C19 | 1.559 (8) | C53—H53B | 0.9800 |
C1—C2 | 1.569 (7) | C53—H53C | 0.9800 |
C2—C25 | 1.524 (10) | C54—H54A | 0.9800 |
C2—C26 | 1.533 (11) | C54—H54B | 0.9800 |
C2—C3 | 1.590 (7) | C54—H54C | 0.9800 |
C3—C4 | 1.517 (8) | C55—C56 | 1.543 (10) |
C3—C30 | 1.515 (12) | C55—H55A | 0.9900 |
C3—H3 | 1.0000 | C55—H55B | 0.9900 |
C4—N21 | 1.319 (7) | C56—C57 | 1.505 (9) |
C4—C5 | 1.431 (8) | C56—H56A | 0.9900 |
C5—C6 | 1.382 (8) | C56—H56B | 0.9900 |
C5—C35 | 1.508 (8) | C57—O58 | 1.239 (9) |
C6—N22 | 1.393 (7) | C57—N59 | 1.350 (11) |
C6—C7 | 1.543 (8) | N59—CP1 | 1.448 (10) |
C7—C36 | 1.530 (9) | N59—H59 | 0.8800 |
C7—C37 | 1.562 (13) | C60—C61 | 1.542 (10) |
C7—C8 | 1.558 (9) | C60—H60A | 0.9900 |
C8—C9 | 1.508 (7) | C60—H60B | 0.9900 |
C8—C41 | 1.537 (11) | C61—O62 | 1.210 (9) |
C8—H8 | 1.0000 | C61—N63 | 1.371 (7) |
C9—N22 | 1.342 (7) | O62—Li1i | 1.881 (16) |
C9—C10 | 1.376 (9) | N63—H63A | 0.8800 |
C10—C11 | 1.400 (7) | N63—H63B | 0.8800 |
C10—H10 | 0.9500 | CP1—CP2 | 1.533 (11) |
C11—N23 | 1.347 (7) | CP1—HP1A | 0.9900 |
C11—C12 | 1.510 (9) | CP1—HP1B | 0.9900 |
C12—C47 | 1.512 (8) | CP2—OP3 | 1.426 (9) |
C12—C46 | 1.554 (14) | CP2—CP3 | 1.512 (11) |
C12—C13 | 1.568 (8) | CP2—HP2 | 1.0000 |
C13—C14 | 1.506 (8) | CP3—HP3A | 0.9800 |
C13—C48 | 1.525 (12) | CP3—HP3B | 0.9800 |
C13—H13 | 1.0000 | CP3—HP3C | 0.9800 |
C14—N23 | 1.396 (7) | P1—OP4 | 1.451 (6) |
C14—C15 | 1.395 (7) | P1—OP5 | 1.495 (7) |
C15—C16 | 1.424 (8) | P1—OP3 | 1.576 (4) |
C15—C53 | 1.511 (7) | P1—OP2 | 1.608 (6) |
C16—N24 | 1.311 (7) | P1—Li1 | 3.076 (12) |
C16—C17 | 1.563 (7) | OP4—Li1 | 1.943 (12) |
C17—C54 | 1.545 (10) | OP2—CR3 | 1.434 (6) |
C17—C18 | 1.548 (8) | CR1—OR6 | 1.401 (9) |
C17—C55 | 1.554 (8) | CR1—NB1 | 1.449 (8) |
C18—C19 | 1.529 (7) | CR1—CR2 | 1.526 (8) |
C18—C60 | 1.542 (7) | CR1—HR1 | 1.0000 |
C18—H18 | 1.0000 | CR2—OR7 | 1.409 (7) |
C19—N24 | 1.476 (7) | CR2—CR3 | 1.511 (8) |
C19—H19 | 1.0000 | CR2—HR2 | 1.0000 |
C20—H20A | 0.9800 | CR3—CR4 | 1.497 (12) |
C20—H20B | 0.9800 | CR3—HR3 | 1.0000 |
C20—H20C | 0.9800 | CR4—OR6 | 1.447 (7) |
C25—H25A | 0.9800 | CR4—CR5 | 1.516 (8) |
C25—H25B | 0.9800 | CR4—HR4 | 1.0000 |
C25—H25C | 0.9800 | CR5—OR8 | 1.452 (12) |
C26—C27 | 1.500 (9) | CR5—HR5A | 0.9900 |
C26—H26A | 0.9900 | CR5—HR5B | 0.9900 |
C26—H26B | 0.9900 | OR7—HR7 | 0.8535 |
C27—O28 | 1.235 (10) | OR8—HR8 | 0.8252 |
C27—N29 | 1.309 (10) | NB1—CB2 | 1.348 (9) |
N29—H29A | 0.8800 | NB1—CB8 | 1.391 (8) |
N29—H29B | 0.8800 | CB2—NB3 | 1.372 (8) |
C30—C31 | 1.505 (8) | CB2—HB2 | 0.9500 |
C30—H30A | 0.9900 | NB3—CB9 | 1.416 (8) |
C30—H30B | 0.9900 | CB4—CB9 | 1.367 (8) |
C31—C32 | 1.474 (12) | CB4—CB5 | 1.418 (10) |
C31—H31A | 0.9900 | CB4—HB4 | 0.9500 |
C31—H31B | 0.9900 | CB5—CB6 | 1.401 (10) |
C32—N34 | 1.293 (10) | CB5—CB10 | 1.504 (9) |
C32—O33 | 1.310 (9) | CB6—CB7 | 1.397 (9) |
N34—H34A | 0.8800 | CB6—CB11 | 1.507 (11) |
N34—H34B | 0.8800 | CB7—CB8 | 1.385 (10) |
C35—H35A | 0.9800 | CB7—HB7 | 0.9500 |
C35—H35B | 0.9800 | CB8—CB9 | 1.411 (9) |
C35—H35C | 0.9800 | CB10—H10A | 0.9800 |
C36—H36A | 0.9800 | CB10—H10B | 0.9800 |
C36—H36B | 0.9800 | CB10—H10C | 0.9800 |
C36—H36C | 0.9800 | CB11—H11A | 0.9800 |
C37—C38 | 1.36 (2) | CB11—H11B | 0.9800 |
C37—H37A | 0.9900 | CB11—H11C | 0.9800 |
C37—H37B | 0.9900 | Li1—O62ii | 1.881 (16) |
C38—O39 | 1.29 (2) | Li1—OW4 | 1.922 (14) |
C38—N40 | 1.49 (4) | Li1—OW5 | 1.987 (12) |
N40—H40A | 0.8800 | Li1—H5W2 | 2.2225 |
N40—H40B | 0.8800 | OW1—H1W1 | 0.9351 |
C41—C42 | 1.517 (9) | OW1—H1W2 | 0.9338 |
C41—H41A | 0.9900 | OW2—H2W1 | 0.9354 |
C41—H41B | 0.9900 | OW2—H2W2 | 0.9353 |
C42—C43 | 1.504 (13) | OW3—H3W1 | 0.9357 |
C42—H42A | 0.9900 | OW3—H3W2 | 0.9351 |
C42—H42B | 0.9900 | OW4—H4W1 | 0.9354 |
C43—N45 | 1.279 (13) | OW4—H4W2 | 0.9351 |
C43—O44 | 1.297 (13) | OW5—H5W1 | 0.9356 |
N45—H45A | 0.8800 | OW5—H5W2 | 0.9353 |
N45—H45B | 0.8800 | OW6—H6W1 | 0.9356 |
C46—H46A | 0.9800 | OW6—H6W2 | 0.9342 |
C46—H46B | 0.9800 | OW8A—OW8B | 1.78 (3) |
| | | |
N21—Co—N24 | 82.7 (2) | H42A—C42—H42B | 107.8 |
N21—Co—N22 | 90.05 (19) | N45—C43—O44 | 124.1 (10) |
N24—Co—N22 | 171.6 (2) | N45—C43—C42 | 116.2 (9) |
N21—Co—N23 | 173.96 (19) | O44—C43—C42 | 118.6 (9) |
N24—Co—N23 | 91.4 (2) | C43—N45—H45A | 119.9 |
N22—Co—N23 | 95.92 (19) | C43—N45—H45B | 120.1 |
N21—Co—NX | 92.0 (2) | H45A—N45—H45B | 120.0 |
N24—Co—NX | 88.0 (2) | C12—C46—H46A | 109.5 |
N22—Co—NX | 88.1 (2) | C12—C46—H46B | 109.5 |
N23—Co—NX | 89.1 (2) | H46A—C46—H46B | 109.5 |
N21—Co—NB3 | 91.0 (2) | C12—C46—H46C | 109.5 |
N24—Co—NB3 | 94.9 (2) | H46A—C46—H46C | 109.5 |
N22—Co—NB3 | 89.4 (2) | H46B—C46—H46C | 109.5 |
N23—Co—NB3 | 88.2 (2) | C12—C47—H47A | 109.4 |
NX—Co—NB3 | 176.1 (2) | C12—C47—H47B | 109.5 |
O2X1—NX—O1X1 | 122.4 (8) | H47A—C47—H47B | 109.5 |
O2X1—NX—O2X2 | 89.9 (10) | C12—C47—H47C | 109.5 |
O1X1—NX—O2X2 | 51.8 (9) | H47A—C47—H47C | 109.5 |
O2X1—NX—O1X2 | 64.7 (10) | H47B—C47—H47C | 109.5 |
O1X1—NX—O1X2 | 90.3 (9) | C13—C48—C49 | 114.2 (8) |
O2X2—NX—O1X2 | 113.0 (11) | C13—C48—H48A | 108.7 |
O2X1—NX—Co | 115.4 (5) | C49—C48—H48A | 108.7 |
O1X1—NX—Co | 121.7 (6) | C13—C48—H48B | 108.7 |
O2X2—NX—Co | 125.6 (9) | C49—C48—H48B | 108.7 |
O1X2—NX—Co | 121.3 (8) | H48A—C48—H48B | 107.6 |
O2X2—O1X1—NX | 64.7 (8) | C48—C49—C50 | 110.5 (6) |
NX—O2X1—O1X2 | 61.4 (9) | C48—C49—H49A | 109.6 |
NX—O2X1—O2X2 | 45.3 (7) | C50—C49—H49A | 109.6 |
O1X2—O2X1—O2X2 | 86.2 (9) | C48—C49—H49B | 109.5 |
NX—O1X2—O2X1 | 54.0 (6) | C50—C49—H49B | 109.5 |
O1X1—O2X2—NX | 63.5 (8) | H49A—C49—H49B | 108.1 |
O1X1—O2X2—O2X1 | 96.6 (9) | N52—C50—O51 | 123.2 (9) |
NX—O2X2—O2X1 | 44.9 (6) | N52—C50—C49 | 119.3 (12) |
N21—C1—C20 | 113.2 (5) | O51—C50—C49 | 117.5 (13) |
N21—C1—C19 | 101.0 (5) | C50—N52—H52A | 120.0 |
C20—C1—C19 | 108.5 (5) | C50—N52—H52B | 120.0 |
N21—C1—C2 | 101.8 (4) | H52A—N52—H52B | 120.0 |
C20—C1—C2 | 113.3 (6) | C15—C53—H53A | 109.5 |
C19—C1—C2 | 118.4 (5) | C15—C53—H53B | 109.4 |
C25—C2—C26 | 107.9 (5) | H53A—C53—H53B | 109.5 |
C25—C2—C1 | 115.0 (6) | C15—C53—H53C | 109.5 |
C26—C2—C1 | 111.2 (5) | H53A—C53—H53C | 109.5 |
C25—C2—C3 | 113.9 (6) | H53B—C53—H53C | 109.5 |
C26—C2—C3 | 107.8 (6) | C17—C54—H54A | 109.5 |
C1—C2—C3 | 100.8 (4) | C17—C54—H54B | 109.5 |
C4—C3—C30 | 113.8 (5) | H54A—C54—H54B | 109.5 |
C4—C3—C2 | 100.7 (4) | C17—C54—H54C | 109.4 |
C30—C3—C2 | 116.1 (6) | H54A—C54—H54C | 109.5 |
C4—C3—H3 | 108.6 | H54B—C54—H54C | 109.5 |
C30—C3—H3 | 108.6 | C56—C55—C17 | 114.3 (4) |
C2—C3—H3 | 108.6 | C56—C55—H55A | 108.7 |
N21—C4—C5 | 122.5 (6) | C17—C55—H55A | 108.7 |
N21—C4—C3 | 111.5 (5) | C56—C55—H55B | 108.7 |
C5—C4—C3 | 125.9 (5) | C17—C55—H55B | 108.7 |
C6—C5—C4 | 122.2 (5) | H55A—C55—H55B | 107.6 |
C6—C5—C35 | 120.4 (6) | C57—C56—C55 | 111.1 (5) |
C4—C5—C35 | 117.4 (5) | C57—C56—H56A | 109.4 |
C5—C6—N22 | 123.2 (5) | C55—C56—H56A | 109.4 |
C5—C6—C7 | 128.6 (5) | C57—C56—H56B | 109.4 |
N22—C6—C7 | 108.2 (5) | C55—C56—H56B | 109.4 |
C36—C7—C37 | 111.2 (6) | H56A—C56—H56B | 108.0 |
C36—C7—C6 | 117.6 (6) | O58—C57—N59 | 121.7 (6) |
C37—C7—C6 | 108.3 (6) | O58—C57—C56 | 120.6 (8) |
C36—C7—C8 | 111.3 (5) | N59—C57—C56 | 117.4 (6) |
C37—C7—C8 | 108.6 (6) | C57—N59—CP1 | 122.5 (7) |
C6—C7—C8 | 98.8 (5) | C57—N59—H59 | 118.8 |
C9—C8—C41 | 112.0 (6) | CP1—N59—H59 | 118.7 |
C9—C8—C7 | 100.9 (5) | C61—C60—C18 | 111.4 (6) |
C41—C8—C7 | 114.1 (5) | C61—C60—H60A | 109.3 |
C9—C8—H8 | 109.9 | C18—C60—H60A | 109.3 |
C41—C8—H8 | 109.8 | C61—C60—H60B | 109.3 |
C7—C8—H8 | 109.9 | C18—C60—H60B | 109.3 |
N22—C9—C10 | 127.1 (5) | H60A—C60—H60B | 108.0 |
N22—C9—C8 | 109.0 (5) | O62—C61—N63 | 124.9 (7) |
C10—C9—C8 | 123.9 (5) | O62—C61—C60 | 122.9 (5) |
C9—C10—C11 | 125.4 (5) | N63—C61—C60 | 112.0 (7) |
C9—C10—H10 | 117.3 | C61—O62—Li1i | 129.5 (6) |
C11—C10—H10 | 117.3 | C61—N63—H63A | 120.0 |
N23—C11—C10 | 123.4 (5) | C61—N63—H63B | 120.0 |
N23—C11—C12 | 112.9 (5) | H63A—N63—H63B | 120.0 |
C10—C11—C12 | 123.4 (5) | N59—CP1—CP2 | 115.5 (5) |
C11—C12—C47 | 115.4 (6) | N59—CP1—HP1A | 108.4 |
C11—C12—C46 | 106.4 (6) | CP2—CP1—HP1A | 108.4 |
C47—C12—C46 | 109.2 (7) | N59—CP1—HP1B | 108.4 |
C11—C12—C13 | 99.7 (5) | CP2—CP1—HP1B | 108.4 |
C47—C12—C13 | 116.9 (6) | HP1A—CP1—HP1B | 107.5 |
C46—C12—C13 | 108.4 (6) | OP3—CP2—CP3 | 110.6 (7) |
C14—C13—C48 | 109.7 (6) | OP3—CP2—CP1 | 106.5 (6) |
C14—C13—C12 | 102.9 (5) | CP3—CP2—CP1 | 112.3 (6) |
C48—C13—C12 | 114.9 (5) | OP3—CP2—HP2 | 109.1 |
C14—C13—H13 | 109.7 | CP3—CP2—HP2 | 109.1 |
C48—C13—H13 | 109.7 | CP1—CP2—HP2 | 109.1 |
C12—C13—H13 | 109.7 | CP2—CP3—HP3A | 109.5 |
N23—C14—C15 | 125.1 (5) | CP2—CP3—HP3B | 109.5 |
N23—C14—C13 | 110.0 (4) | HP3A—CP3—HP3B | 109.5 |
C15—C14—C13 | 124.7 (5) | CP2—CP3—HP3C | 109.5 |
C14—C15—C16 | 122.0 (5) | HP3A—CP3—HP3C | 109.5 |
C14—C15—C53 | 117.7 (5) | HP3B—CP3—HP3C | 109.5 |
C16—C15—C53 | 120.3 (5) | OP4—P1—OP5 | 116.2 (4) |
N24—C16—C15 | 124.0 (4) | OP4—P1—OP3 | 111.8 (3) |
N24—C16—C17 | 109.2 (5) | OP5—P1—OP3 | 108.0 (3) |
C15—C16—C17 | 126.4 (5) | OP4—P1—OP2 | 109.2 (3) |
C54—C17—C18 | 111.9 (5) | OP5—P1—OP2 | 110.2 (3) |
C54—C17—C16 | 106.4 (5) | OP3—P1—OP2 | 100.3 (3) |
C18—C17—C16 | 101.5 (4) | OP4—P1—Li1 | 29.2 (3) |
C54—C17—C55 | 109.7 (5) | OP5—P1—Li1 | 90.7 (4) |
C18—C17—C55 | 109.7 (5) | OP3—P1—Li1 | 137.5 (3) |
C16—C17—C55 | 117.4 (5) | OP2—P1—Li1 | 108.7 (3) |
C19—C18—C60 | 117.3 (5) | P1—OP4—Li1 | 129.4 (5) |
C19—C18—C17 | 102.6 (5) | CR3—OP2—P1 | 117.9 (4) |
C60—C18—C17 | 113.1 (5) | CP2—OP3—P1 | 124.7 (5) |
C19—C18—H18 | 107.8 | OR6—CR1—NB1 | 108.8 (6) |
C60—C18—H18 | 107.8 | OR6—CR1—CR2 | 106.4 (5) |
C17—C18—H18 | 107.8 | NB1—CR1—CR2 | 112.1 (5) |
N24—C19—C18 | 102.9 (4) | OR6—CR1—HR1 | 109.8 |
N24—C19—C1 | 105.9 (4) | NB1—CR1—HR1 | 109.9 |
C18—C19—C1 | 121.0 (6) | CR2—CR1—HR1 | 109.8 |
N24—C19—H19 | 108.8 | OR7—CR2—CR3 | 112.2 (5) |
C18—C19—H19 | 108.8 | OR7—CR2—CR1 | 109.3 (6) |
C1—C19—H19 | 108.8 | CR3—CR2—CR1 | 100.5 (5) |
C1—C20—H20A | 109.5 | OR7—CR2—HR2 | 111.5 |
C1—C20—H20B | 109.5 | CR3—CR2—HR2 | 111.5 |
H20A—C20—H20B | 109.5 | CR1—CR2—HR2 | 111.5 |
C1—C20—H20C | 109.5 | OP2—CR3—CR4 | 111.6 (5) |
H20A—C20—H20C | 109.5 | OP2—CR3—CR2 | 113.3 (5) |
H20B—C20—H20C | 109.5 | CR4—CR3—CR2 | 102.7 (6) |
C4—N21—C1 | 111.4 (5) | OP2—CR3—HR3 | 109.7 |
C4—N21—Co | 131.0 (4) | CR4—CR3—HR3 | 109.7 |
C1—N21—Co | 117.5 (3) | CR2—CR3—HR3 | 109.7 |
C9—N22—C6 | 110.6 (5) | OR6—CR4—CR3 | 104.2 (5) |
C9—N22—Co | 122.3 (4) | OR6—CR4—CR5 | 108.9 (5) |
C6—N22—Co | 125.9 (4) | CR3—CR4—CR5 | 113.7 (7) |
C11—N23—C14 | 108.8 (5) | OR6—CR4—HR4 | 109.9 |
C11—N23—Co | 124.8 (4) | CR3—CR4—HR4 | 109.9 |
C14—N23—Co | 126.4 (4) | CR5—CR4—HR4 | 109.9 |
C16—N24—C19 | 112.7 (4) | OR8—CR5—CR4 | 111.5 (7) |
C16—N24—Co | 131.0 (4) | OR8—CR5—HR5A | 109.3 |
C19—N24—Co | 115.3 (3) | CR4—CR5—HR5A | 109.3 |
C2—C25—H25A | 109.5 | OR8—CR5—HR5B | 109.3 |
C2—C25—H25B | 109.5 | CR4—CR5—HR5B | 109.3 |
H25A—C25—H25B | 109.5 | HR5A—CR5—HR5B | 108.0 |
C2—C25—H25C | 109.5 | CR1—OR6—CR4 | 110.3 (5) |
H25A—C25—H25C | 109.5 | CR2—OR7—HR7 | 116.4 |
H25B—C25—H25C | 109.5 | CR5—OR8—HR8 | 134.2 |
C27—C26—C2 | 115.9 (6) | CB2—NB1—CB8 | 108.5 (5) |
C27—C26—H26A | 108.3 | CB2—NB1—CR1 | 124.9 (5) |
C2—C26—H26A | 108.3 | CB8—NB1—CR1 | 125.0 (6) |
C27—C26—H26B | 108.3 | NB1—CB2—NB3 | 112.2 (6) |
C2—C26—H26B | 108.3 | NB1—CB2—HB2 | 123.9 |
H26A—C26—H26B | 107.4 | NB3—CB2—HB2 | 123.9 |
O28—C27—N29 | 118.7 (7) | CB2—NB3—CB9 | 104.1 (6) |
O28—C27—C26 | 122.4 (6) | CB2—NB3—Co | 121.1 (5) |
N29—C27—C26 | 118.9 (7) | CB9—NB3—Co | 134.7 (4) |
C27—N29—H29A | 120.0 | CB9—CB4—CB5 | 119.0 (6) |
C27—N29—H29B | 120.0 | CB9—CB4—HB4 | 120.5 |
H29A—N29—H29B | 120.0 | CB5—CB4—HB4 | 120.5 |
C31—C30—C3 | 116.4 (7) | CB6—CB5—CB4 | 121.0 (6) |
C31—C30—H30A | 108.2 | CB6—CB5—CB10 | 119.0 (6) |
C3—C30—H30A | 108.2 | CB4—CB5—CB10 | 120.0 (6) |
C31—C30—H30B | 108.2 | CB7—CB6—CB5 | 119.9 (6) |
C3—C30—H30B | 108.2 | CB7—CB6—CB11 | 118.7 (7) |
H30A—C30—H30B | 107.3 | CB5—CB6—CB11 | 121.3 (6) |
C32—C31—C30 | 115.3 (7) | CB8—CB7—CB6 | 118.0 (6) |
C32—C31—H31A | 108.5 | CB8—CB7—HB7 | 121.0 |
C30—C31—H31A | 108.5 | CB6—CB7—HB7 | 121.0 |
C32—C31—H31B | 108.4 | NB1—CB8—CB7 | 131.8 (6) |
C30—C31—H31B | 108.4 | NB1—CB8—CB9 | 105.5 (6) |
H31A—C31—H31B | 107.5 | CB7—CB8—CB9 | 122.7 (6) |
N34—C32—O33 | 120.0 (7) | CB4—CB9—CB8 | 119.3 (6) |
N34—C32—C31 | 119.1 (6) | CB4—CB9—NB3 | 131.1 (6) |
O33—C32—C31 | 120.9 (6) | CB8—CB9—NB3 | 109.6 (5) |
C32—N34—H34A | 120.0 | CB5—CB10—H10A | 109.5 |
C32—N34—H34B | 120.0 | CB5—CB10—H10B | 109.4 |
H34A—N34—H34B | 120.0 | H10A—CB10—H10B | 109.5 |
C5—C35—H35A | 109.5 | CB5—CB10—H10C | 109.5 |
C5—C35—H35B | 109.4 | H10A—CB10—H10C | 109.5 |
H35A—C35—H35B | 109.5 | H10B—CB10—H10C | 109.5 |
C5—C35—H35C | 109.5 | CB6—CB11—H11A | 109.5 |
H35A—C35—H35C | 109.5 | CB6—CB11—H11B | 109.5 |
H35B—C35—H35C | 109.5 | H11A—CB11—H11B | 109.5 |
C7—C36—H36A | 109.5 | CB6—CB11—H11C | 109.4 |
C7—C36—H36B | 109.5 | H11A—CB11—H11C | 109.5 |
H36A—C36—H36B | 109.5 | H11B—CB11—H11C | 109.5 |
C7—C36—H36C | 109.4 | O62ii—Li1—OW4 | 110.2 (6) |
H36A—C36—H36C | 109.5 | O62ii—Li1—OP4 | 108.2 (6) |
H36B—C36—H36C | 109.5 | OW4—Li1—OP4 | 115.4 (8) |
C38—C37—C7 | 125.5 (9) | O62ii—Li1—OW5 | 110.3 (7) |
C38—C37—H37A | 106.8 | OW4—Li1—OW5 | 97.7 (6) |
C7—C37—H37A | 106.0 | OP4—Li1—OW5 | 114.7 (6) |
C38—C37—H37B | 105.0 | O62ii—Li1—P1 | 113.7 (5) |
C7—C37—H37B | 106.0 | OW4—Li1—P1 | 126.8 (7) |
H37A—C37—H37B | 106.3 | OP4—Li1—P1 | 21.4 (2) |
O39—C38—N40 | 119.6 (19) | OW5—Li1—P1 | 94.0 (4) |
O39—C38—C37 | 128 (3) | O62ii—Li1—H5W2 | 119.4 |
N40—C38—C37 | 112 (2) | OW4—Li1—H5W2 | 72.8 |
C38—N40—H40A | 119.8 | OP4—Li1—H5W2 | 125.2 |
C38—N40—H40B | 120.2 | OW5—Li1—H5W2 | 24.9 |
H40A—N40—H40B | 120.0 | P1—Li1—H5W2 | 108.2 |
C42—C41—C8 | 114.8 (5) | H1W1—OW1—H1W2 | 109.2 |
C42—C41—H41A | 108.6 | H2W1—OW2—H2W2 | 109.1 |
C8—C41—H41A | 108.6 | H3W1—OW3—H3W2 | 109.2 |
C42—C41—H41B | 108.6 | Li1—OW4—H4W1 | 116.8 |
C8—C41—H41B | 108.6 | Li1—OW4—H4W2 | 127.3 |
H41A—C41—H41B | 107.6 | H4W1—OW4—H4W2 | 109.2 |
C43—C42—C41 | 112.7 (6) | Li1—OW5—H5W1 | 139.3 |
C43—C42—H42A | 109.0 | Li1—OW5—H5W2 | 91.8 |
C41—C42—H42A | 109.1 | H5W1—OW5—H5W2 | 109.1 |
C43—C42—H42B | 109.1 | H6W1—OW6—H6W2 | 109.2 |
C41—C42—H42B | 109.0 | | |
Symmetry codes: (i) x−1/2, −y+1/2, −z+1; (ii) x+1/2, −y+1/2, −z+1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N29—H29A···O44iii | 0.88 | 2.34 | 3.138 (11) | 151 |
N29—H29B···Cl1 | 0.88 | 2.40 | 3.277 (8) | 172 |
N34—H34B···Cl1iv | 0.88 | 2.39 | 3.271 (7) | 174 |
N40—H40B···O2X2 | 0.88 | 1.75 | 2.61 (3) | 165 |
N40—H40B···O2X1 | 0.88 | 2.55 | 3.35 (3) | 152 |
N45—H45B···OW8A | 0.88 | 2.48 | 3.282 (19) | 152 |
N52—H52A···OW7v | 0.88 | 2.15 | 2.89 (2) | 141 |
N52—H52B···Cl2 | 0.88 | 2.86 | 3.692 (14) | 158 |
N59—H59···OW2i | 0.88 | 2.31 | 3.114 (7) | 152 |
N63—H63A···OW5i | 0.88 | 2.25 | 3.025 (9) | 148 |
N63—H63B···Cl1 | 0.88 | 2.33 | 3.195 (8) | 167 |
OR7—HR7···OW2i | 0.85 | 1.84 | 2.698 (5) | 180 |
OR8—HR8···O51 | 0.83 | 2.05 | 2.872 (13) | 177 |
OW1—H1W1···OW3i | 0.94 | 2.17 | 3.100 (6) | 175 |
OW1—H1W2···O58vi | 0.93 | 1.93 | 2.863 (7) | 173 |
OW2—H2W1···OW3ii | 0.94 | 1.93 | 2.847 (7) | 165 |
OW2—H2W2···OP4 | 0.94 | 1.94 | 2.805 (6) | 153 |
OW3—H3W1···OP5 | 0.94 | 1.83 | 2.711 (7) | 156 |
OW3—H3W2···O33ii | 0.94 | 1.84 | 2.758 (5) | 165 |
OW4—H4W1···Cl2vii | 0.94 | 2.17 | 3.083 (4) | 166 |
OW4—H4W2···O33viii | 0.94 | 1.95 | 2.835 (7) | 157 |
OW5—H5W1···O39ix | 0.94 | 1.79 | 2.700 (8) | 163 |
OW5—H5W2···Cl2vii | 0.94 | 2.40 | 3.297 (5) | 162 |
OW6—H6W1···OR8v | 0.94 | 1.97 | 2.886 (7) | 165 |
OW6—H6W1···OR6v | 0.94 | 2.57 | 3.131 (5) | 119 |
OW6—H6W2···Cl1 | 0.93 | 2.47 | 3.396 (4) | 173 |
Symmetry codes: (i) x−1/2, −y+1/2, −z+1; (ii) x+1/2, −y+1/2, −z+1; (iii) −x, y+1/2, −z+1/2; (iv) −x, y−1/2, −z+1/2; (v) −x+1, y+1/2, −z+1/2; (vi) x−1, y, z; (vii) −x+3/2, −y, z+1/2; (viii) x+1, y, z; (ix) −x+1/2, −y, z+1/2. |
Crystal data top
(C62H88CoN14O16P)·(NaCl)·6.7(H2O) | Dx = 1.183 Mg m−3 |
Mr = 1554.51 | Synchrotron radiation, λ = 0.80000 Å |
Orthorhombic, p212121 | Cell parameters from three frames with I>20sigma(I) reflections |
a = 15.912 (5) Å | θ = not available–not available° |
b = 22.180 (8) Å | µ = 0.32 mm−1 |
c = 24.725 (4) Å | T = 100 K |
V = 8726 (4) Å3 | Prism, red |
Z = 4 | 0.3 × 0.2 × 0.2 mm |
F(000) = 3292 | |
Data collection top
Area detector MAR345 Image Plate diffractometer | 13292 reflections with I > 2σ(I) |
Radiation source: Elettra synchrotron - Trieste, Italy | Rint = 0.025 |
Si111 monochromator | θmax = 29.8°, θmin = 2.1° |
60 frames rotaton 3=B0 phi scans | h = −18→18 |
16313 measured reflections | k = −27→27 |
15335 independent reflections | l = −27→27 |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.121 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.336 | Calculated w = 1/[σ2(Fo2) + (0.2P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.53 | (Δ/σ)max = 1.368 |
15335 reflections | Δρmax = 0.94 e Å−3 |
918 parameters | Δρmin = −0.91 e Å−3 |
6 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: −0.05 (2) |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F2, conventional
R-factors R are based on F, with F set to zero for
negative F2. The threshold expression of F2 >
σ(F2) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F2 are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Co | 0.27258 (4) | 0.10565 (3) | 0.23083 (3) | 0.0592 (2) | |
NX | 0.2512 (3) | 0.1230 (2) | 0.1563 (2) | 0.0699 (12) | |
O1X | 0.2054 (4) | 0.1635 (3) | 0.1404 (3) | 0.1080 (19) | |
O2X | 0.2849 (5) | 0.0903 (3) | 0.1190 (2) | 0.1022 (17) | |
C1 | 0.1535 (4) | 0.1894 (3) | 0.2784 (3) | 0.0723 (15) | |
C2 | 0.0590 (5) | 0.2047 (4) | 0.2646 (3) | 0.091 (2) | |
C3 | 0.0196 (4) | 0.1410 (4) | 0.2635 (3) | 0.0872 (19) | |
H3 | −0.0269 | 0.1409 | 0.2362 | 0.105* | |
C4 | 0.0924 (4) | 0.1041 (4) | 0.2410 (3) | 0.0778 (16) | |
C5 | 0.0812 (4) | 0.0464 (4) | 0.2152 (3) | 0.087 (2) | |
C6 | 0.1481 (5) | 0.0100 (3) | 0.2071 (3) | 0.0808 (18) | |
C7 | 0.1501 (7) | −0.0545 (4) | 0.1806 (6) | 0.124 (4) | |
C8 | 0.2335 (5) | −0.0787 (3) | 0.2049 (4) | 0.0880 (19) | |
H8 | 0.2610 | −0.1064 | 0.1783 | 0.106* | |
C9 | 0.2834 (4) | −0.0201 (3) | 0.2084 (3) | 0.0742 (15) | |
C10 | 0.3704 (5) | −0.0166 (3) | 0.2002 (3) | 0.0759 (15) | |
H10 | 0.3996 | −0.0534 | 0.1946 | 0.091* | |
C11 | 0.4172 (4) | 0.0359 (3) | 0.1996 (3) | 0.0744 (15) | |
C12 | 0.5051 (5) | 0.0417 (4) | 0.1789 (4) | 0.092 (2) | |
C13 | 0.5358 (4) | 0.0998 (4) | 0.2062 (3) | 0.0850 (18) | |
H13 | 0.5725 | 0.1228 | 0.1806 | 0.102* | |
C14 | 0.4525 (4) | 0.1325 (3) | 0.2132 (3) | 0.0717 (14) | |
C15 | 0.4448 (4) | 0.1932 (3) | 0.2241 (3) | 0.0676 (13) | |
C16 | 0.3653 (4) | 0.2207 (3) | 0.2381 (3) | 0.0656 (13) | |
C17 | 0.3465 (5) | 0.2880 (3) | 0.2454 (3) | 0.0750 (16) | |
C18 | 0.2582 (5) | 0.2838 (3) | 0.2752 (3) | 0.0795 (17) | |
H18 | 0.2672 | 0.2760 | 0.3146 | 0.095* | |
C19 | 0.2207 (4) | 0.2278 (3) | 0.2486 (3) | 0.0694 (14) | |
H19 | 0.1991 | 0.2387 | 0.2119 | 0.083* | |
C20 | 0.1740 (5) | 0.1845 (4) | 0.3383 (3) | 0.0830 (18) | |
H20A | 0.1599 | 0.1440 | 0.3512 | 0.125* | |
H20B | 0.1412 | 0.2144 | 0.3585 | 0.125* | |
H20C | 0.2341 | 0.1920 | 0.3439 | 0.125* | |
N21 | 0.1639 (3) | 0.1291 (3) | 0.2501 (2) | 0.0687 (12) | |
N22 | 0.2329 (3) | 0.0264 (2) | 0.2163 (2) | 0.0690 (11) | |
N23 | 0.3871 (3) | 0.0903 (2) | 0.2140 (2) | 0.0648 (11) | |
N24 | 0.2963 (3) | 0.1872 (2) | 0.24249 (19) | 0.0620 (10) | |
C25 | 0.0178 (6) | 0.2489 (5) | 0.3079 (4) | 0.112 (3) | |
H25A | −0.0434 | 0.2492 | 0.3033 | 0.168* | |
H25B | 0.0397 | 0.2898 | 0.3026 | 0.168* | |
H25C | 0.0316 | 0.2351 | 0.3445 | 0.168* | |
C26 | 0.0497 (5) | 0.2323 (5) | 0.2072 (3) | 0.091 (2) | |
H26A | 0.0802 | 0.2712 | 0.2064 | 0.110* | |
H26B | 0.0776 | 0.2051 | 0.1810 | 0.110* | |
C27 | −0.0393 (6) | 0.2433 (5) | 0.1880 (4) | 0.102 (3) | |
O28 | −0.0978 (7) | 0.2099 (7) | 0.1928 (9) | 0.279 (12) | |
N29 | −0.0584 (6) | 0.2985 (5) | 0.1767 (5) | 0.133 (4) | |
H29A | −0.1114 | 0.3091 | 0.1731 | 0.160* | |
H29B | −0.0184 | 0.3256 | 0.1726 | 0.160* | |
C30 | −0.0133 (4) | 0.1105 (6) | 0.3166 (4) | 0.108 (3) | |
H30A | 0.0234 | 0.1214 | 0.3474 | 0.130* | |
H30B | −0.0127 | 0.0661 | 0.3126 | 0.130* | |
C31 | −0.1063 (5) | 0.1330 (9) | 0.3277 (5) | 0.160 (7) | |
H31A | −0.1442 | 0.1221 | 0.2975 | 0.192* | |
H31B | −0.1080 | 0.1772 | 0.3331 | 0.192* | |
C32 | −0.1322 (6) | 0.0968 (9) | 0.3838 (6) | 0.139 (5) | |
O33 | −0.1261 (8) | 0.1304 (8) | 0.4256 (7) | 0.204 (6) | |
N34 | −0.1619 (12) | 0.0450 (7) | 0.3828 (9) | 0.197 (8) | |
H34A | −0.1811 | 0.0285 | 0.4127 | 0.236* | |
H34B | −0.1637 | 0.0249 | 0.3522 | 0.236* | |
C35 | −0.0097 (6) | 0.0329 (6) | 0.1986 (5) | 0.124 (4) | |
H35A | −0.0104 | 0.0164 | 0.1618 | 0.186* | |
H35B | −0.0426 | 0.0702 | 0.1996 | 0.186* | |
H35C | −0.0341 | 0.0035 | 0.2236 | 0.186* | |
C36 | 0.0747 (7) | −0.0971 (5) | 0.1994 (9) | 0.164 (7) | |
H36A | 0.0752 | −0.1007 | 0.2389 | 0.246* | |
H36B | 0.0816 | −0.1371 | 0.1832 | 0.246* | |
H36C | 0.0212 | −0.0796 | 0.1877 | 0.246* | |
C37 | 0.1573 (15) | −0.0482 (6) | 0.1219 (8) | 0.210 (11) | |
H3AI | 0.2160 | −0.0346 | 0.1162 | 0.252* | 0.70 |
H3BI | 0.1555 | −0.0902 | 0.1084 | 0.252* | 0.70 |
C38I | 0.1088 (11) | −0.0140 (7) | 0.0818 (6) | 0.108 (4)* | 0.70 |
O39I | 0.0449 (8) | −0.0442 (5) | 0.0598 (5) | 0.120 (3)* | 0.70 |
N40I | 0.1208 (9) | 0.0443 (6) | 0.0693 (5) | 0.111 (3)* | 0.70 |
H4AI | 0.0865 | 0.0625 | 0.0466 | 0.133* | 0.70 |
H4BI | 0.1629 | 0.0643 | 0.0837 | 0.133* | 0.70 |
C38J | 0.1307 (10) | −0.1110 (7) | 0.1052 (6) | 0.052 (3)* | 0.30 |
O39J | 0.0600 (13) | −0.1382 (8) | 0.0977 (7) | 0.087 (4)* | 0.30 |
N40J | 0.2027 (11) | −0.1345 (7) | 0.0935 (6) | 0.064 (3)* | 0.30 |
H4AJ | 0.2053 | −0.1710 | 0.0797 | 0.076* | 0.30 |
H4BJ | 0.2492 | −0.1140 | 0.0994 | 0.076* | 0.30 |
C41 | 0.2273 (5) | −0.1099 (3) | 0.2599 (4) | 0.091 (2) | |
H41A | 0.1958 | −0.0835 | 0.2850 | 0.110* | |
H41B | 0.1950 | −0.1478 | 0.2557 | 0.110* | |
C42 | 0.3116 (5) | −0.1242 (3) | 0.2842 (4) | 0.091 (2) | |
H42A | 0.3432 | −0.0863 | 0.2895 | 0.110* | |
H42B | 0.3437 | −0.1497 | 0.2587 | 0.110* | |
C43 | 0.3044 (7) | −0.1578 (5) | 0.3398 (5) | 0.111 (3) | |
O44 | 0.2436 (6) | −0.1910 (5) | 0.3489 (4) | 0.158 (4) | |
N45 | 0.3656 (7) | −0.1520 (6) | 0.3715 (5) | 0.142 (4) | |
H45A | 0.3667 | −0.1722 | 0.4022 | 0.170* | |
H45B | 0.4073 | −0.1277 | 0.3631 | 0.170* | |
C46 | 0.5016 (6) | 0.0474 (4) | 0.1181 (4) | 0.097 (2) | |
H46A | 0.4716 | 0.0128 | 0.1029 | 0.146* | |
H46B | 0.5589 | 0.0486 | 0.1035 | 0.146* | |
H46C | 0.4721 | 0.0847 | 0.1083 | 0.146* | |
C47 | 0.5582 (6) | −0.0154 (4) | 0.1908 (7) | 0.133 (4) | |
H47A | 0.5546 | −0.0252 | 0.2294 | 0.200* | |
H47B | 0.6169 | −0.0079 | 0.1810 | 0.200* | |
H47C | 0.5365 | −0.0493 | 0.1695 | 0.200* | |
C48 | 0.5788 (5) | 0.0949 (5) | 0.2612 (4) | 0.105 (3) | |
H48A | 0.5416 | 0.0694 | 0.2837 | 0.126* | |
H48B | 0.5767 | 0.1358 | 0.2772 | 0.126* | |
C49 | 0.6763 (9) | 0.0697 (10) | 0.2720 (9) | 0.242 (15) | |
H49A | 0.6960 | 0.0790 | 0.3091 | 0.291* | |
H49B | 0.6811 | 0.0258 | 0.2654 | 0.291* | |
C50 | 0.7228 (12) | 0.1062 (9) | 0.2297 (8) | 0.76 (8) | |
O51 | 0.7513 (9) | 0.0742 (6) | 0.1924 (6) | 0.189 (5) | |
N52 | 0.7286 (6) | 0.1626 (7) | 0.2384 (8) | 0.198 (8) | |
H52A | 0.7567 | 0.1857 | 0.2157 | 0.238* | |
H52B | 0.7046 | 0.1786 | 0.2671 | 0.238* | |
C53 | 0.5216 (5) | 0.2339 (4) | 0.2188 (4) | 0.091 (2) | |
H53A | 0.5382 | 0.2365 | 0.1807 | 0.136* | |
H53B | 0.5681 | 0.2170 | 0.2400 | 0.136* | |
H53C | 0.5079 | 0.2742 | 0.2323 | 0.136* | |
C54 | 0.3430 (8) | 0.3163 (4) | 0.1884 (3) | 0.104 (3) | |
H54A | 0.3541 | 0.3597 | 0.1910 | 0.156* | |
H54B | 0.2872 | 0.3098 | 0.1727 | 0.156* | |
H54C | 0.3856 | 0.2974 | 0.1652 | 0.156* | |
C55 | 0.4115 (5) | 0.3231 (3) | 0.2795 (3) | 0.0785 (17) | |
H55A | 0.4643 | 0.3260 | 0.2585 | 0.094* | |
H55B | 0.3902 | 0.3647 | 0.2847 | 0.094* | |
C56 | 0.4319 (5) | 0.2973 (3) | 0.3341 (3) | 0.0849 (19) | |
H56A | 0.4416 | 0.2534 | 0.3308 | 0.102* | |
H56B | 0.3840 | 0.3038 | 0.3589 | 0.102* | |
C57 | 0.5114 (7) | 0.3280 (4) | 0.3572 (4) | 0.097 (3) | |
O58 | 0.5787 (4) | 0.3285 (3) | 0.3354 (3) | 0.0942 (15) | |
N59 | 0.4974 (5) | 0.3569 (4) | 0.4053 (3) | 0.099 (2) | |
H59 | 0.4465 | 0.3576 | 0.4191 | 0.118* | |
C60 | 0.2011 (6) | 0.3388 (3) | 0.2680 (5) | 0.102 (3) | |
H60A | 0.2061 | 0.3538 | 0.2304 | 0.122* | |
H60B | 0.1420 | 0.3267 | 0.2740 | 0.122* | |
C61 | 0.2243 (5) | 0.3896 (4) | 0.3075 (4) | 0.099 (2) | |
O62 | 0.2501 (7) | 0.3792 (4) | 0.3508 (4) | 0.154 (4) | |
N63 | 0.2119 (4) | 0.4435 (4) | 0.2885 (5) | 0.113 (3) | |
H63A | 0.2230 | 0.4752 | 0.3086 | 0.135* | |
H63B | 0.1924 | 0.4482 | 0.2555 | 0.135* | |
CP1 | 0.5665 (6) | 0.3870 (4) | 0.4342 (4) | 0.103 (3) | |
HP1A | 0.5442 | 0.4230 | 0.4530 | 0.124* | |
HP1B | 0.6087 | 0.4009 | 0.4076 | 0.124* | |
CP2 | 0.6090 (6) | 0.3465 (5) | 0.4750 (4) | 0.102 (3) | |
HP2 | 0.6352 | 0.3110 | 0.4567 | 0.122* | |
CP3 | 0.6734 (6) | 0.3809 (5) | 0.5067 (4) | 0.101 (2) | |
HP3A | 0.6451 | 0.4086 | 0.5316 | 0.151* | |
HP3B | 0.7090 | 0.4040 | 0.4818 | 0.151* | |
HP3C | 0.7083 | 0.3527 | 0.5273 | 0.151* | |
P1 | 0.53119 (17) | 0.25936 (14) | 0.52831 (11) | 0.1064 (8) | |
OP2 | 0.5082 (4) | 0.2321 (3) | 0.4688 (3) | 0.0990 (17) | |
OP3 | 0.5423 (4) | 0.3266 (3) | 0.5130 (2) | 0.0983 (17) | |
OP4 | 0.6079 (5) | 0.2324 (4) | 0.5477 (3) | 0.122 (2) | |
OP5 | 0.4577 (6) | 0.2563 (5) | 0.5659 (4) | 0.142 (3) | |
CR1 | 0.4420 (4) | 0.0852 (3) | 0.4205 (3) | 0.0754 (15) | |
HR1 | 0.4485 | 0.0522 | 0.4477 | 0.091* | |
CR2 | 0.4179 (4) | 0.1442 (3) | 0.4479 (3) | 0.0728 (15) | |
HR2 | 0.3830 | 0.1369 | 0.4809 | 0.087* | |
CR3 | 0.5074 (5) | 0.1680 (4) | 0.4631 (3) | 0.089 (2) | |
HR3 | 0.5294 | 0.1478 | 0.4963 | 0.106* | |
CR4 | 0.5584 (4) | 0.1519 (4) | 0.4146 (4) | 0.090 (2) | |
HR4 | 0.5559 | 0.1849 | 0.3871 | 0.108* | |
CR5 | 0.6510 (7) | 0.1347 (9) | 0.4267 (7) | 0.163 (7) | |
HR5A | 0.6768 | 0.1204 | 0.3926 | 0.196* | |
HR5B | 0.6812 | 0.1719 | 0.4375 | 0.196* | |
OR6 | 0.5200 (3) | 0.0960 (3) | 0.3927 (2) | 0.0878 (14) | |
OR7 | 0.3776 (3) | 0.1827 (2) | 0.4121 (2) | 0.0741 (10) | |
HR7 | 0.3434 | 0.2045 | 0.4290 | 0.111* | |
OR8 | 0.6641 (6) | 0.0955 (6) | 0.4623 (4) | 0.162 (4) | |
HR8 | 0.7040 | 0.1067 | 0.4815 | 0.244* | |
NB1 | 0.3804 (3) | 0.0687 (2) | 0.3791 (2) | 0.0672 (11) | |
CB2 | 0.3715 (3) | 0.0959 (3) | 0.3310 (2) | 0.0645 (12) | |
HB2 | 0.4117 | 0.1226 | 0.3158 | 0.077* | |
NB3 | 0.2992 (3) | 0.0806 (2) | 0.3072 (2) | 0.0623 (10) | |
CB4 | 0.1791 (4) | 0.0157 (3) | 0.3426 (3) | 0.0699 (14) | |
HB4 | 0.1432 | 0.0210 | 0.3122 | 0.084* | |
CB5 | 0.1539 (4) | −0.0192 (3) | 0.3866 (3) | 0.0762 (15) | |
CB6 | 0.2076 (5) | −0.0272 (4) | 0.4323 (3) | 0.0862 (19) | |
CB7 | 0.2862 (4) | −0.0001 (3) | 0.4323 (3) | 0.0792 (16) | |
HB7 | 0.3238 | −0.0061 | 0.4617 | 0.095* | |
CB8 | 0.3087 (4) | 0.0354 (3) | 0.3896 (3) | 0.0653 (13) | |
CB9 | 0.2588 (4) | 0.0428 (2) | 0.3441 (3) | 0.0634 (12) | |
CB10 | 0.0666 (6) | −0.0495 (5) | 0.3869 (5) | 0.111 (3) | |
H10A | 0.0229 | −0.0185 | 0.3898 | 0.167* | |
H10B | 0.0626 | −0.0770 | 0.4178 | 0.167* | |
H10C | 0.0588 | −0.0722 | 0.3532 | 0.167* | |
CB11 | 0.1798 (8) | −0.0667 (6) | 0.4793 (4) | 0.120 (4) | |
H11A | 0.2273 | −0.0731 | 0.5038 | 0.180* | |
H11B | 0.1603 | −0.1056 | 0.4654 | 0.180* | |
H11C | 0.1339 | −0.0468 | 0.4988 | 0.180* | |
Na1 | 0.6985 (6) | 0.1374 (6) | 0.5513 (4) | 0.211 (4) | |
Cl1 | 0.3367 (6) | 0.3775 (6) | 0.4478 (4) | 0.471 (13) | |
OW1 | 0.6945 (6) | 0.2446 (6) | 0.3344 (4) | 0.241 (8) | |
H1W1 | 0.7382 | 0.2475 | 0.3596 | 0.361* | |
H1W2 | 0.6568 | 0.2764 | 0.3399 | 0.361* | |
OW2 | 0.8075 (2) | 0.28885 (18) | 0.43132 (17) | 0.251 (13) | 0.70 |
OW3 | 0.2196 (2) | −0.26276 (18) | −0.02918 (17) | 0.1123 (19) | |
H3W1 | 0.1873 | −0.2945 | −0.0428 | 0.169* | |
H3W2 | 0.2714 | −0.2620 | −0.0470 | 0.169* | |
OW4 | 0.5151 (2) | −0.05564 (18) | 0.36289 (17) | 0.275 (11) | |
H4W1 | 0.5693 | −0.0657 | 0.3514 | 0.412* | |
H4W2 | 0.5140 | −0.0151 | 0.3733 | 0.412* | |
OW5 | −0.1363 (2) | −0.04266 (18) | 0.30950 (17) | 0.288 (12) | |
H5W1 | −0.1354 | −0.0811 | 0.3250 | 0.432* | |
H5W2 | −0.1910 | −0.0273 | 0.3113 | 0.432* | |
OW6 | 0.1218 (2) | 0.34751 (18) | 0.12075 (17) | 0.113 (2) | |
H6W1 | 0.1701 | 0.3290 | 0.1008 | 0.170* | |
H6W2 | 0.0966 | 0.3686 | 0.0945 | 0.170* | |
OW7 | 0.7681 (2) | 0.03715 (18) | 0.09898 (17) | 0.223 (7) | |
H7W1 | 0.7590 | 0.0556 | 0.1325 | 0.335* | |
H7W2 | 0.8093 | 0.0586 | 0.0801 | 0.335* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Co | 0.0390 (4) | 0.0672 (4) | 0.0713 (4) | −0.0040 (3) | −0.0074 (3) | −0.0064 (3) |
NX | 0.061 (3) | 0.078 (3) | 0.070 (3) | −0.005 (2) | −0.008 (2) | −0.013 (2) |
O1X | 0.095 (4) | 0.127 (4) | 0.102 (4) | 0.030 (4) | −0.015 (3) | −0.002 (3) |
O2X | 0.112 (5) | 0.117 (4) | 0.078 (3) | 0.014 (3) | −0.002 (3) | −0.024 (3) |
C1 | 0.048 (3) | 0.098 (4) | 0.071 (3) | 0.016 (3) | −0.011 (2) | −0.014 (3) |
C2 | 0.051 (4) | 0.133 (6) | 0.089 (5) | 0.027 (4) | −0.015 (3) | −0.003 (4) |
C3 | 0.049 (3) | 0.124 (6) | 0.089 (5) | 0.016 (3) | −0.015 (3) | −0.006 (4) |
C4 | 0.045 (3) | 0.104 (4) | 0.084 (4) | −0.009 (3) | −0.014 (3) | −0.002 (3) |
C5 | 0.049 (3) | 0.106 (5) | 0.105 (5) | −0.019 (3) | −0.024 (3) | 0.004 (4) |
C6 | 0.062 (4) | 0.074 (3) | 0.106 (5) | −0.021 (3) | −0.030 (3) | 0.001 (3) |
C7 | 0.101 (7) | 0.080 (4) | 0.192 (11) | −0.021 (4) | −0.081 (7) | −0.016 (5) |
C8 | 0.073 (4) | 0.066 (3) | 0.125 (6) | −0.013 (3) | −0.013 (4) | −0.012 (3) |
C9 | 0.062 (4) | 0.075 (3) | 0.085 (4) | −0.011 (3) | −0.011 (3) | −0.006 (3) |
C10 | 0.067 (4) | 0.064 (3) | 0.096 (4) | −0.002 (3) | 0.002 (3) | −0.005 (3) |
C11 | 0.055 (3) | 0.070 (3) | 0.098 (4) | 0.000 (3) | 0.003 (3) | −0.003 (3) |
C12 | 0.059 (4) | 0.091 (4) | 0.125 (6) | 0.009 (3) | 0.016 (4) | −0.013 (4) |
C13 | 0.050 (3) | 0.097 (4) | 0.108 (5) | −0.011 (3) | 0.022 (3) | −0.016 (4) |
C14 | 0.046 (3) | 0.078 (3) | 0.091 (4) | −0.009 (2) | −0.006 (3) | −0.001 (3) |
C15 | 0.061 (3) | 0.066 (3) | 0.076 (3) | −0.009 (2) | −0.004 (3) | −0.007 (2) |
C16 | 0.055 (3) | 0.067 (3) | 0.075 (3) | −0.003 (2) | −0.012 (2) | 0.003 (2) |
C17 | 0.072 (4) | 0.071 (3) | 0.082 (4) | 0.005 (3) | −0.028 (3) | −0.007 (3) |
C18 | 0.077 (4) | 0.080 (3) | 0.082 (4) | 0.021 (3) | −0.030 (3) | −0.013 (3) |
C19 | 0.056 (3) | 0.080 (3) | 0.072 (3) | 0.018 (3) | −0.018 (2) | −0.012 (2) |
C20 | 0.060 (4) | 0.103 (5) | 0.087 (4) | 0.025 (3) | −0.007 (3) | −0.008 (3) |
N21 | 0.040 (2) | 0.089 (3) | 0.077 (3) | 0.000 (2) | −0.012 (2) | 0.000 (2) |
N22 | 0.047 (2) | 0.070 (2) | 0.089 (3) | −0.010 (2) | −0.015 (2) | 0.000 (2) |
N23 | 0.045 (2) | 0.065 (2) | 0.085 (3) | −0.0035 (18) | −0.005 (2) | −0.0038 (19) |
N24 | 0.045 (2) | 0.074 (2) | 0.067 (3) | 0.0053 (18) | −0.0143 (17) | −0.0056 (18) |
C25 | 0.081 (6) | 0.146 (8) | 0.108 (6) | 0.055 (6) | −0.004 (4) | −0.014 (5) |
C26 | 0.056 (4) | 0.127 (6) | 0.091 (5) | 0.033 (4) | −0.018 (3) | −0.002 (4) |
C27 | 0.062 (5) | 0.128 (6) | 0.117 (6) | 0.027 (5) | −0.029 (4) | 0.012 (5) |
O28 | 0.093 (6) | 0.227 (12) | 0.52 (3) | −0.036 (7) | −0.151 (12) | 0.187 (16) |
N29 | 0.102 (6) | 0.131 (6) | 0.168 (8) | 0.056 (5) | −0.051 (6) | −0.016 (6) |
C30 | 0.035 (3) | 0.186 (10) | 0.105 (5) | 0.011 (4) | −0.003 (3) | 0.015 (6) |
C31 | 0.041 (4) | 0.31 (2) | 0.130 (8) | 0.016 (7) | 0.000 (4) | 0.062 (10) |
C32 | 0.055 (5) | 0.215 (15) | 0.146 (10) | 0.030 (7) | 0.023 (5) | 0.001 (10) |
O33 | 0.113 (8) | 0.284 (18) | 0.215 (13) | −0.008 (10) | 0.053 (8) | −0.029 (13) |
N34 | 0.190 (16) | 0.160 (11) | 0.241 (19) | −0.049 (12) | 0.072 (14) | −0.021 (11) |
C35 | 0.061 (5) | 0.150 (8) | 0.161 (9) | −0.033 (5) | −0.053 (6) | 0.003 (7) |
C36 | 0.087 (6) | 0.102 (6) | 0.30 (2) | −0.035 (5) | −0.084 (10) | 0.033 (9) |
C37 | 0.29 (2) | 0.113 (8) | 0.222 (17) | −0.013 (11) | −0.177 (18) | −0.048 (9) |
C41 | 0.067 (4) | 0.067 (3) | 0.140 (6) | −0.019 (3) | 0.004 (4) | −0.002 (3) |
C42 | 0.071 (4) | 0.072 (3) | 0.131 (6) | −0.009 (3) | −0.017 (4) | 0.005 (3) |
C43 | 0.086 (6) | 0.111 (6) | 0.137 (8) | −0.005 (5) | −0.032 (6) | 0.005 (5) |
O44 | 0.119 (7) | 0.189 (8) | 0.167 (8) | −0.047 (6) | −0.046 (6) | 0.070 (7) |
N45 | 0.114 (7) | 0.158 (8) | 0.154 (9) | 0.004 (7) | −0.036 (7) | 0.034 (7) |
C46 | 0.090 (5) | 0.110 (5) | 0.093 (5) | 0.006 (4) | 0.022 (4) | −0.001 (4) |
C47 | 0.057 (4) | 0.095 (5) | 0.248 (14) | 0.018 (4) | 0.036 (6) | 0.012 (7) |
C48 | 0.051 (4) | 0.133 (7) | 0.132 (7) | 0.007 (4) | −0.009 (4) | 0.002 (5) |
C49 | 0.084 (8) | 0.34 (3) | 0.31 (3) | −0.080 (13) | 0.076 (12) | −0.20 (2) |
C50 | 0.81 (10) | 0.81 (10) | 0.65 (8) | 0.69 (10) | −0.67 (9) | −0.46 (8) |
O51 | 0.151 (10) | 0.191 (10) | 0.224 (15) | 0.022 (8) | 0.028 (10) | 0.020 (9) |
N52 | 0.052 (5) | 0.213 (14) | 0.33 (2) | 0.011 (6) | −0.035 (9) | 0.034 (14) |
C53 | 0.066 (4) | 0.089 (4) | 0.118 (6) | −0.028 (3) | −0.002 (4) | −0.007 (4) |
C54 | 0.141 (8) | 0.087 (4) | 0.084 (5) | −0.002 (5) | −0.042 (5) | 0.012 (3) |
C55 | 0.090 (5) | 0.064 (3) | 0.081 (4) | −0.007 (3) | −0.025 (3) | −0.003 (2) |
C56 | 0.082 (5) | 0.082 (4) | 0.091 (4) | −0.013 (3) | −0.033 (4) | 0.004 (3) |
C57 | 0.104 (7) | 0.093 (4) | 0.095 (5) | −0.021 (4) | −0.050 (5) | 0.009 (4) |
O58 | 0.077 (4) | 0.103 (3) | 0.103 (4) | −0.019 (3) | −0.015 (3) | −0.007 (3) |
N59 | 0.089 (5) | 0.114 (5) | 0.094 (4) | −0.030 (4) | −0.034 (4) | −0.014 (3) |
C60 | 0.089 (5) | 0.081 (4) | 0.136 (7) | 0.028 (4) | −0.030 (5) | −0.024 (4) |
C61 | 0.068 (4) | 0.097 (5) | 0.133 (7) | 0.024 (4) | −0.011 (4) | −0.031 (4) |
O62 | 0.161 (8) | 0.160 (6) | 0.140 (6) | 0.055 (6) | −0.058 (6) | −0.064 (5) |
N63 | 0.060 (4) | 0.107 (5) | 0.172 (8) | 0.000 (3) | −0.018 (4) | −0.031 (5) |
CP1 | 0.087 (5) | 0.117 (6) | 0.104 (5) | −0.034 (5) | −0.030 (4) | −0.013 (4) |
CP2 | 0.079 (5) | 0.114 (6) | 0.113 (6) | −0.013 (4) | −0.029 (5) | −0.026 (5) |
CP3 | 0.092 (5) | 0.122 (6) | 0.089 (5) | −0.029 (5) | −0.029 (4) | −0.014 (4) |
P1 | 0.0881 (15) | 0.1315 (18) | 0.0995 (15) | −0.0314 (14) | −0.0227 (11) | −0.0147 (12) |
OP2 | 0.077 (3) | 0.109 (4) | 0.112 (4) | −0.026 (3) | −0.028 (3) | −0.011 (3) |
OP3 | 0.080 (4) | 0.123 (4) | 0.093 (4) | −0.030 (3) | −0.012 (3) | −0.024 (3) |
OP4 | 0.092 (4) | 0.135 (5) | 0.138 (6) | −0.014 (4) | −0.046 (4) | −0.007 (4) |
OP5 | 0.117 (6) | 0.159 (7) | 0.149 (7) | −0.046 (5) | 0.027 (5) | −0.009 (5) |
CR1 | 0.057 (3) | 0.085 (4) | 0.085 (4) | −0.004 (3) | −0.011 (3) | 0.002 (3) |
CR2 | 0.041 (3) | 0.090 (4) | 0.087 (4) | −0.009 (3) | −0.013 (3) | −0.005 (3) |
CR3 | 0.063 (4) | 0.101 (5) | 0.102 (5) | −0.010 (3) | −0.036 (4) | −0.013 (4) |
CR4 | 0.033 (3) | 0.116 (5) | 0.121 (6) | −0.009 (3) | −0.015 (3) | −0.014 (4) |
CR5 | 0.055 (5) | 0.258 (19) | 0.177 (13) | 0.014 (8) | −0.047 (7) | −0.078 (13) |
OR6 | 0.041 (2) | 0.114 (4) | 0.108 (3) | −0.004 (2) | −0.012 (2) | −0.020 (3) |
OR7 | 0.050 (2) | 0.084 (2) | 0.088 (3) | −0.0046 (19) | −0.0101 (19) | −0.0032 (19) |
OR8 | 0.108 (6) | 0.222 (11) | 0.157 (8) | 0.062 (7) | −0.062 (6) | −0.037 (7) |
NB1 | 0.042 (2) | 0.076 (3) | 0.083 (3) | 0.000 (2) | −0.004 (2) | 0.006 (2) |
CB2 | 0.039 (2) | 0.078 (3) | 0.077 (3) | 0.002 (2) | −0.013 (2) | −0.001 (2) |
NB3 | 0.037 (2) | 0.071 (2) | 0.078 (3) | −0.0045 (18) | −0.0032 (19) | −0.008 (2) |
CB4 | 0.043 (3) | 0.085 (3) | 0.081 (4) | −0.009 (3) | −0.006 (2) | 0.008 (3) |
CB5 | 0.057 (3) | 0.091 (4) | 0.081 (4) | −0.018 (3) | 0.003 (3) | 0.002 (3) |
CB6 | 0.074 (4) | 0.091 (4) | 0.094 (5) | −0.013 (3) | 0.004 (3) | 0.016 (3) |
CB7 | 0.059 (4) | 0.087 (4) | 0.092 (4) | −0.006 (3) | −0.011 (3) | 0.008 (3) |
CB8 | 0.048 (3) | 0.069 (3) | 0.080 (3) | 0.004 (2) | −0.006 (2) | −0.001 (2) |
CB9 | 0.046 (3) | 0.066 (3) | 0.079 (3) | 0.001 (2) | −0.007 (2) | 0.001 (2) |
CB10 | 0.071 (5) | 0.141 (7) | 0.121 (7) | −0.049 (5) | 0.000 (4) | 0.013 (5) |
CB11 | 0.123 (8) | 0.135 (8) | 0.103 (6) | −0.043 (7) | −0.011 (5) | 0.034 (5) |
Na1 | 0.168 (7) | 0.293 (11) | 0.173 (7) | −0.027 (7) | 0.016 (5) | −0.030 (7) |
Cl1 | 0.188 (7) | 0.97 (4) | 0.260 (11) | −0.043 (16) | −0.021 (7) | 0.149 (19) |
OW1 | 0.218 (15) | 0.31 (2) | 0.189 (13) | 0.112 (15) | −0.037 (12) | 0.036 (13) |
OW2 | 0.138 (12) | 0.48 (4) | 0.139 (12) | 0.143 (19) | 0.030 (9) | 0.091 (17) |
OW3 | 0.095 (4) | 0.149 (5) | 0.094 (4) | 0.022 (4) | 0.000 (3) | 0.003 (3) |
OW4 | 0.119 (8) | 0.168 (9) | 0.54 (3) | 0.001 (7) | 0.064 (13) | −0.129 (15) |
OW5 | 0.39 (3) | 0.193 (13) | 0.29 (2) | −0.108 (17) | −0.07 (2) | −0.060 (13) |
OW6 | 0.085 (4) | 0.137 (5) | 0.118 (4) | −0.002 (3) | −0.041 (3) | 0.055 (4) |
OW7 | 0.139 (8) | 0.153 (8) | 0.38 (2) | 0.032 (7) | 0.059 (11) | 0.104 (11) |
Geometric parameters (Å, º) top
Co—N21 | 1.868 (5) | C47—H47A | 0.9800 |
Co—N24 | 1.870 (5) | C47—H47B | 0.9800 |
Co—N23 | 1.900 (5) | C47—H47C | 0.9800 |
Co—N22 | 1.902 (5) | C48—C49 | 1.67 (2) |
Co—NX | 1.912 (5) | C48—H48A | 0.9900 |
Co—NB3 | 2.014 (5) | C48—H48B | 0.9900 |
NX—O1X | 1.221 (8) | C49—C50 | 1.515 (19) |
NX—O2X | 1.292 (8) | C49—H49A | 0.9900 |
C1—C20 | 1.522 (10) | C49—H49B | 0.9900 |
C1—N21 | 1.518 (9) | C50—O51 | 1.249 (17) |
C1—C19 | 1.552 (11) | C50—N52 | 1.274 (17) |
C1—C2 | 1.577 (8) | O51—H7W1 | 1.5416 |
C2—C3 | 1.546 (13) | N52—H52A | 0.8800 |
C2—C26 | 1.554 (12) | N52—H52B | 0.8800 |
C2—C25 | 1.594 (12) | C53—H53A | 0.9801 |
C3—C4 | 1.522 (10) | C53—H53B | 0.9801 |
C3—C30 | 1.569 (13) | C53—H53C | 0.9801 |
C3—H3 | 1.0000 | C54—H54A | 0.9800 |
C4—N21 | 1.285 (8) | C54—H54B | 0.9800 |
C4—C5 | 1.443 (12) | C54—H54C | 0.9800 |
C5—C6 | 1.351 (12) | C55—C56 | 1.500 (10) |
C5—C35 | 1.533 (9) | C55—H55A | 0.9900 |
C6—N22 | 1.415 (8) | C55—H55B | 0.9900 |
C6—C7 | 1.573 (11) | C56—C57 | 1.547 (10) |
C7—C37 | 1.46 (3) | C56—H56A | 0.9900 |
C7—C8 | 1.553 (12) | C56—H56B | 0.9900 |
C7—C36 | 1.596 (17) | C57—O58 | 1.199 (13) |
C8—C9 | 1.526 (9) | C57—N59 | 1.370 (13) |
C8—C41 | 1.529 (13) | N59—CP1 | 1.470 (9) |
C8—H8 | 1.0000 | N59—H59 | 0.8800 |
C9—N22 | 1.321 (9) | C60—C61 | 1.538 (11) |
C9—C10 | 1.401 (10) | C60—H60A | 0.9900 |
C10—C11 | 1.383 (9) | C60—H60B | 0.9900 |
C10—H10 | 0.9500 | C61—O62 | 1.169 (13) |
C11—N23 | 1.345 (8) | C61—N63 | 1.299 (13) |
C11—C12 | 1.494 (10) | O62—Na1ii | 2.581 (15) |
C12—C46 | 1.511 (14) | N63—H63A | 0.8800 |
C12—C13 | 1.535 (11) | N63—H63B | 0.8800 |
C12—C47 | 1.550 (12) | CP1—CP2 | 1.511 (14) |
C13—C14 | 1.521 (10) | CP1—HP1A | 0.9900 |
C13—C48 | 1.527 (13) | CP1—HP1B | 0.9900 |
C13—H13 | 1.0000 | CP2—CP3 | 1.499 (10) |
C14—C15 | 1.377 (9) | CP2—OP3 | 1.484 (13) |
C14—N23 | 1.401 (8) | CP2—HP2 | 1.0000 |
C15—C16 | 1.448 (9) | CP3—HP3A | 0.9800 |
C15—C53 | 1.524 (9) | CP3—HP3B | 0.9800 |
C16—N24 | 1.330 (8) | CP3—HP3C | 0.9800 |
C16—C17 | 1.532 (8) | P1—OP4 | 1.441 (8) |
C17—C55 | 1.546 (8) | P1—OP5 | 1.495 (9) |
C17—C54 | 1.544 (10) | P1—OP3 | 1.550 (7) |
C17—C18 | 1.589 (12) | P1—OP2 | 1.632 (6) |
C18—C19 | 1.527 (9) | OP2—CR3 | 1.429 (11) |
C18—C60 | 1.532 (9) | OP4—Na1 | 2.554 (15) |
C18—H18 | 1.0000 | CR1—OR6 | 1.437 (9) |
C19—N24 | 1.511 (7) | CR1—NB1 | 1.463 (8) |
C19—H19 | 1.0000 | CR1—CR2 | 1.523 (10) |
C20—H20A | 0.9800 | CR1—HR1 | 1.0000 |
C20—H20B | 0.9800 | CR2—OR7 | 1.386 (9) |
C20—H20C | 0.9800 | CR2—CR3 | 1.565 (8) |
C25—H25A | 0.9800 | CR2—HR2 | 1.0000 |
C25—H25B | 0.9800 | CR3—CR4 | 1.491 (13) |
C25—H25C | 0.9800 | CR3—HR3 | 1.0000 |
C26—C27 | 1.513 (10) | CR4—OR6 | 1.484 (10) |
C26—H26A | 0.9900 | CR4—CR5 | 1.551 (12) |
C26—H26B | 0.9900 | CR4—HR4 | 1.0000 |
C27—O28 | 1.195 (15) | CR5—OR8 | 1.26 (2) |
C27—N29 | 1.293 (14) | CR5—HR5A | 0.9900 |
N29—H29A | 0.8800 | CR5—HR5B | 0.9900 |
N29—H29B | 0.8800 | OR7—HR7 | 0.8400 |
C30—C31 | 1.585 (12) | OR8—Na1 | 2.450 (13) |
C30—H30A | 0.9900 | OR8—HR8 | 0.8298 |
C30—H30B | 0.9900 | NB1—CB2 | 1.341 (8) |
C31—C32 | 1.66 (2) | NB1—CB8 | 1.383 (8) |
C31—H31A | 0.9900 | CB2—NB3 | 1.336 (7) |
C31—H31B | 0.9900 | CB2—HB2 | 0.9500 |
C32—N34 | 1.24 (2) | NB3—CB9 | 1.395 (8) |
C32—O33 | 1.28 (2) | CB4—CB9 | 1.404 (8) |
N34—H34A | 0.8800 | CB4—CB5 | 1.394 (10) |
N34—H34B | 0.8800 | CB4—HB4 | 0.9500 |
C35—H35A | 0.9800 | CB5—CB6 | 1.429 (11) |
C35—H35B | 0.9800 | CB5—CB10 | 1.543 (9) |
C35—H35C | 0.9800 | CB6—CB7 | 1.388 (10) |
C36—H36A | 0.9800 | CB6—CB11 | 1.519 (11) |
C36—H36B | 0.9800 | CB7—CB8 | 1.365 (10) |
C36—H36C | 0.9800 | CB7—HB7 | 0.9500 |
C37—C38I | 1.47 (2) | CB8—CB9 | 1.388 (8) |
C37—C38J | 1.514 (19) | CB10—H10A | 0.9801 |
C37—H3AI | 0.9900 | CB10—H10B | 0.9801 |
C37—H3BI | 0.9900 | CB10—H10C | 0.9801 |
C38I—N40I | 1.342 (19) | CB11—H11A | 0.9800 |
C38I—O39I | 1.33 (2) | CB11—H11B | 0.9800 |
N40I—H4AI | 0.8800 | CB11—H11C | 0.9800 |
N40I—H4BI | 0.8800 | Na1—Cl1iii | 2.224 (14) |
C38J—N40J | 1.29 (2) | Na1—O62iii | 2.581 (15) |
C38J—O39J | 1.29 (3) | Na1—OW3iv | 2.628 (12) |
N40J—OW2i | 1.814 (16) | Na1—HR8 | 1.8577 |
N40J—H4AJ | 0.8800 | Cl1—Na1ii | 2.224 (14) |
N40J—H4BJ | 0.8800 | OW1—H1W1 | 0.9356 |
C41—C42 | 1.504 (12) | OW1—H1W2 | 0.9357 |
C41—H41A | 0.9900 | OW2—N40Jiv | 1.814 (16) |
C41—H41B | 0.9900 | OW3—Na1i | 2.628 (12) |
C42—C43 | 1.567 (16) | OW3—H3W1 | 0.9350 |
C42—H42A | 0.9900 | OW3—H3W2 | 0.9354 |
C42—H42B | 0.9900 | OW4—H4W1 | 0.9360 |
C43—O44 | 1.236 (14) | OW4—H4W2 | 0.9357 |
C43—N45 | 1.258 (14) | OW5—H5W1 | 0.9352 |
N45—H45A | 0.8800 | OW5—H5W2 | 0.9356 |
N45—H45B | 0.8800 | OW6—H6W1 | 1.0021 |
C46—H46A | 0.9800 | OW6—H6W2 | 0.8957 |
C46—H46B | 0.9800 | OW7—H7W1 | 0.9356 |
C46—H46C | 0.9800 | OW7—H7W2 | 0.9353 |
| | | |
N21—Co—N24 | 83.0 (2) | C43—C42—H42B | 109.0 |
N21—Co—N23 | 173.7 (2) | H42A—C42—H42B | 107.8 |
N24—Co—N23 | 90.8 (2) | O44—C43—N45 | 123.5 (12) |
N21—Co—N22 | 89.9 (2) | O44—C43—C42 | 120.1 (9) |
N24—Co—N22 | 171.9 (2) | N45—C43—C42 | 116.2 (10) |
N23—Co—N22 | 96.4 (2) | C43—N45—H45A | 120.0 |
N21—Co—NX | 91.4 (2) | C43—N45—H45B | 120.0 |
N24—Co—NX | 89.4 (2) | H45A—N45—H45B | 120.0 |
N23—Co—NX | 89.8 (2) | C12—C46—H46A | 109.4 |
N22—Co—NX | 86.9 (2) | C12—C46—H46B | 109.5 |
N21—Co—NB3 | 91.9 (2) | H46A—C46—H46B | 109.5 |
N24—Co—NB3 | 94.6 (2) | C12—C46—H46C | 109.6 |
N23—Co—NB3 | 87.4 (2) | H46A—C46—H46C | 109.5 |
N22—Co—NB3 | 89.6 (2) | H46B—C46—H46C | 109.5 |
NX—Co—NB3 | 175.2 (2) | C12—C47—H47A | 109.4 |
O1X—NX—O2X | 115.5 (6) | C12—C47—H47B | 109.5 |
O1X—NX—Co | 124.4 (5) | H47A—C47—H47B | 109.5 |
O2X—NX—Co | 120.1 (5) | C12—C47—H47C | 109.5 |
C20—C1—N21 | 111.2 (6) | H47A—C47—H47C | 109.5 |
C20—C1—C19 | 110.7 (6) | H47B—C47—H47C | 109.5 |
N21—C1—C19 | 100.9 (5) | C13—C48—C49 | 125.6 (10) |
C20—C1—C2 | 115.4 (6) | C13—C48—H48A | 105.9 |
N21—C1—C2 | 101.2 (5) | C49—C48—H48A | 105.8 |
C19—C1—C2 | 115.9 (6) | C13—C48—H48B | 106.0 |
C3—C2—C26 | 107.7 (7) | C49—C48—H48B | 105.9 |
C3—C2—C1 | 101.2 (6) | H48A—C48—H48B | 106.3 |
C26—C2—C1 | 111.9 (7) | C50—C49—C48 | 99.5 (18) |
C3—C2—C25 | 114.1 (8) | C50—C49—H49A | 111.8 |
C26—C2—C25 | 109.3 (7) | C48—C49—H49A | 111.9 |
C1—C2—C25 | 112.4 (6) | C50—C49—H49B | 112.1 |
C4—C3—C2 | 100.9 (6) | C48—C49—H49B | 111.8 |
C4—C3—C30 | 109.1 (7) | H49A—C49—H49B | 109.5 |
C2—C3—C30 | 120.9 (7) | O51—C50—N52 | 131 (2) |
C4—C3—H3 | 108.5 | O51—C50—C49 | 112.7 (17) |
C2—C3—H3 | 108.4 | N52—C50—C49 | 116.4 (18) |
C30—C3—H3 | 108.4 | C50—O51—H7W1 | 153.0 |
N21—C4—C5 | 124.6 (7) | C50—N52—H52A | 120.0 |
N21—C4—C3 | 112.3 (6) | C50—N52—H52B | 120.0 |
C5—C4—C3 | 123.0 (6) | H52A—N52—H52B | 120.0 |
C6—C5—C4 | 120.0 (6) | C15—C53—H53A | 109.3 |
C6—C5—C35 | 126.0 (8) | C15—C53—H53B | 109.5 |
C4—C5—C35 | 114.0 (8) | H53A—C53—H53B | 109.5 |
C5—C6—N22 | 125.0 (6) | C15—C53—H53C | 109.6 |
C5—C6—C7 | 128.3 (6) | H53A—C53—H53C | 109.5 |
N22—C6—C7 | 106.4 (7) | H53B—C53—H53C | 109.5 |
C37—C7—C8 | 110.4 (13) | C17—C54—H54A | 109.5 |
C37—C7—C6 | 109.2 (9) | C17—C54—H54B | 109.5 |
C8—C7—C6 | 99.8 (5) | H54A—C54—H54B | 109.5 |
C37—C7—C36 | 113.9 (11) | C17—C54—H54C | 109.5 |
C8—C7—C36 | 108.9 (8) | H54A—C54—H54C | 109.5 |
C6—C7—C36 | 113.7 (12) | H54B—C54—H54C | 109.5 |
C9—C8—C41 | 111.6 (6) | C56—C55—C17 | 116.4 (6) |
C9—C8—C7 | 99.9 (6) | C56—C55—H55A | 108.1 |
C41—C8—C7 | 116.4 (9) | C17—C55—H55A | 108.2 |
C9—C8—H8 | 109.5 | C56—C55—H55B | 108.3 |
C41—C8—H8 | 109.5 | C17—C55—H55B | 108.3 |
C7—C8—H8 | 109.5 | H55A—C55—H55B | 107.4 |
N22—C9—C10 | 125.4 (6) | C55—C56—C57 | 110.0 (7) |
N22—C9—C8 | 110.9 (6) | C55—C56—H56A | 109.8 |
C10—C9—C8 | 123.5 (7) | C57—C56—H56A | 109.7 |
C9—C10—C11 | 125.5 (6) | C55—C56—H56B | 109.6 |
C9—C10—H10 | 117.3 | C57—C56—H56B | 109.6 |
C11—C10—H10 | 117.3 | H56A—C56—H56B | 108.2 |
N23—C11—C10 | 124.0 (6) | O58—C57—N59 | 122.1 (7) |
N23—C11—C12 | 110.3 (6) | O58—C57—C56 | 124.6 (9) |
C10—C11—C12 | 125.4 (6) | N59—C57—C56 | 113.2 (10) |
C11—C12—C46 | 108.3 (8) | C57—N59—CP1 | 120.8 (9) |
C11—C12—C13 | 102.7 (6) | C57—N59—H59 | 119.6 |
C46—C12—C13 | 112.2 (8) | CP1—N59—H59 | 119.6 |
C11—C12—C47 | 112.0 (7) | C61—C60—C18 | 111.6 (7) |
C46—C12—C47 | 106.1 (9) | C61—C60—H60A | 109.3 |
C13—C12—C47 | 115.5 (8) | C18—C60—H60A | 109.3 |
C14—C13—C48 | 108.8 (6) | C61—C60—H60B | 109.3 |
C14—C13—C12 | 100.0 (5) | C18—C60—H60B | 109.4 |
C48—C13—C12 | 118.3 (8) | H60A—C60—H60B | 108.0 |
C14—C13—H13 | 109.7 | O62—C61—N63 | 124.6 (9) |
C48—C13—H13 | 109.8 | O62—C61—C60 | 121.4 (9) |
C12—C13—H13 | 109.8 | N63—C61—C60 | 114.0 (9) |
C15—C14—N23 | 125.8 (6) | C61—O62—Na1ii | 140.8 (9) |
C15—C14—C13 | 124.5 (6) | C61—N63—H63A | 120.0 |
N23—C14—C13 | 109.3 (5) | C61—N63—H63B | 120.0 |
C14—C15—C16 | 122.5 (5) | H63A—N63—H63B | 120.0 |
C14—C15—C53 | 119.4 (6) | N59—CP1—CP2 | 112.9 (8) |
C16—C15—C53 | 118.1 (5) | N59—CP1—HP1A | 109.0 |
N24—C16—C15 | 120.3 (5) | CP2—CP1—HP1A | 109.0 |
N24—C16—C17 | 112.0 (5) | N59—CP1—HP1B | 109.0 |
C15—C16—C17 | 127.5 (5) | CP2—CP1—HP1B | 109.0 |
C16—C17—C55 | 115.1 (5) | HP1A—CP1—HP1B | 107.8 |
C16—C17—C54 | 107.3 (6) | CP3—CP2—OP3 | 108.0 (8) |
C55—C17—C54 | 108.5 (6) | CP3—CP2—CP1 | 110.6 (8) |
C16—C17—C18 | 99.8 (5) | OP3—CP2—CP1 | 106.2 (8) |
C55—C17—C18 | 111.5 (6) | CP3—CP2—HP2 | 110.6 |
C54—C17—C18 | 114.5 (7) | OP3—CP2—HP2 | 110.6 |
C19—C18—C60 | 111.5 (5) | CP1—CP2—HP2 | 110.7 |
C19—C18—C17 | 101.2 (5) | CP2—CP3—HP3A | 109.5 |
C60—C18—C17 | 115.1 (7) | CP2—CP3—HP3B | 109.3 |
C19—C18—H18 | 109.6 | HP3A—CP3—HP3B | 109.5 |
C60—C18—H18 | 109.6 | CP2—CP3—HP3C | 109.6 |
C17—C18—H18 | 109.6 | HP3A—CP3—HP3C | 109.5 |
N24—C19—C18 | 102.5 (5) | HP3B—CP3—HP3C | 109.5 |
N24—C19—C1 | 105.7 (5) | OP4—P1—OP5 | 115.9 (6) |
C18—C19—C1 | 120.8 (6) | OP4—P1—OP3 | 112.6 (4) |
N24—C19—H19 | 109.2 | OP5—P1—OP3 | 106.6 (5) |
C18—C19—H19 | 109.1 | OP4—P1—OP2 | 109.6 (4) |
C1—C19—H19 | 109.1 | OP5—P1—OP2 | 111.6 (5) |
C1—C20—H20A | 109.5 | OP3—P1—OP2 | 99.3 (3) |
C1—C20—H20B | 109.5 | CR3—OP2—P1 | 117.4 (5) |
H20A—C20—H20B | 109.5 | CP2—OP3—P1 | 121.4 (6) |
C1—C20—H20C | 109.5 | P1—OP4—Na1 | 146.3 (5) |
H20A—C20—H20C | 109.5 | OR6—CR1—NB1 | 106.7 (6) |
H20B—C20—H20C | 109.5 | OR6—CR1—CR2 | 106.7 (5) |
C4—N21—C1 | 111.3 (6) | NB1—CR1—CR2 | 110.9 (5) |
C4—N21—Co | 131.0 (5) | OR6—CR1—HR1 | 110.8 |
C1—N21—Co | 117.6 (4) | NB1—CR1—HR1 | 110.8 |
C9—N22—C6 | 110.8 (5) | CR2—CR1—HR1 | 110.8 |
C9—N22—Co | 123.2 (4) | OR7—CR2—CR1 | 111.2 (6) |
C6—N22—Co | 125.7 (5) | OR7—CR2—CR3 | 111.5 (6) |
C11—N23—C14 | 109.3 (5) | CR1—CR2—CR3 | 99.6 (5) |
C11—N23—Co | 124.1 (4) | OR7—CR2—HR2 | 111.4 |
C14—N23—Co | 126.6 (4) | CR1—CR2—HR2 | 111.3 |
C16—N24—C19 | 109.4 (5) | CR3—CR2—HR2 | 111.3 |
C16—N24—Co | 134.0 (4) | OP2—CR3—CR4 | 108.3 (8) |
C19—N24—Co | 115.5 (4) | OP2—CR3—CR2 | 111.5 (6) |
C2—C25—H25A | 109.5 | CR4—CR3—CR2 | 102.8 (6) |
C2—C25—H25B | 109.5 | OP2—CR3—HR3 | 111.3 |
H25A—C25—H25B | 109.5 | CR4—CR3—HR3 | 111.3 |
C2—C25—H25C | 109.4 | CR2—CR3—HR3 | 111.3 |
H25A—C25—H25C | 109.5 | CR3—CR4—OR6 | 105.6 (6) |
H25B—C25—H25C | 109.5 | CR3—CR4—CR5 | 114.9 (9) |
C27—C26—C2 | 116.1 (8) | OR6—CR4—CR5 | 104.9 (9) |
C27—C26—H26A | 108.2 | CR3—CR4—HR4 | 110.5 |
C2—C26—H26A | 108.3 | OR6—CR4—HR4 | 110.4 |
C27—C26—H26B | 108.3 | CR5—CR4—HR4 | 110.4 |
C2—C26—H26B | 108.3 | OR8—CR5—CR4 | 117.5 (15) |
H26A—C26—H26B | 107.4 | OR8—CR5—HR5A | 107.9 |
O28—C27—N29 | 115.2 (10) | CR4—CR5—HR5A | 107.9 |
O28—C27—C26 | 126.7 (9) | OR8—CR5—HR5B | 107.9 |
N29—C27—C26 | 116.1 (10) | CR4—CR5—HR5B | 107.9 |
C27—N29—H29A | 120.1 | HR5A—CR5—HR5B | 107.2 |
C27—N29—H29B | 119.9 | CR1—OR6—CR4 | 108.7 (6) |
H29A—N29—H29B | 120.0 | CR2—OR7—HR7 | 109.7 |
C3—C30—C31 | 108.7 (8) | CR5—OR8—Na1 | 113.9 (10) |
C3—C30—H30A | 110.0 | CR5—OR8—HR8 | 108.6 |
C31—C30—H30A | 110.2 | Na1—OR8—HR8 | 37.2 |
C3—C30—H30B | 109.8 | CB2—NB1—CB8 | 108.6 (5) |
C31—C30—H30B | 109.9 | CB2—NB1—CR1 | 125.2 (5) |
H30A—C30—H30B | 108.3 | CB8—NB1—CR1 | 123.8 (5) |
C30—C31—C32 | 103.0 (9) | NB3—CB2—NB1 | 111.6 (6) |
C30—C31—H31A | 111.4 | NB3—CB2—HB2 | 124.1 |
C32—C31—H31A | 111.4 | NB1—CB2—HB2 | 124.3 |
C30—C31—H31B | 111.1 | CB2—NB3—CB9 | 105.1 (5) |
C32—C31—H31B | 110.8 | CB2—NB3—Co | 121.7 (4) |
H31A—C31—H31B | 109.1 | CB9—NB3—Co | 133.0 (4) |
N34—C32—O33 | 125.8 (17) | CB9—CB4—CB5 | 118.5 (6) |
N34—C32—C31 | 121.7 (18) | CB9—CB4—HB4 | 120.7 |
O33—C32—C31 | 112.1 (17) | CB5—CB4—HB4 | 120.8 |
C32—N34—H34A | 120.1 | CB4—CB5—CB6 | 121.0 (6) |
C32—N34—H34B | 119.9 | CB4—CB5—CB10 | 120.3 (7) |
H34A—N34—H34B | 120.0 | CB6—CB5—CB10 | 118.7 (7) |
C5—C35—H35A | 109.4 | CB7—CB6—CB5 | 119.0 (6) |
C5—C35—H35B | 109.5 | CB7—CB6—CB11 | 120.8 (8) |
H35A—C35—H35B | 109.5 | CB5—CB6—CB11 | 120.1 (7) |
C5—C35—H35C | 109.5 | CB8—CB7—CB6 | 119.1 (6) |
H35A—C35—H35C | 109.5 | CB8—CB7—HB7 | 120.4 |
H35B—C35—H35C | 109.5 | CB6—CB7—HB7 | 120.5 |
C7—C36—H36A | 109.6 | CB7—CB8—NB1 | 132.0 (6) |
C7—C36—H36B | 109.4 | CB7—CB8—CB9 | 123.1 (6) |
H36A—C36—H36B | 109.5 | NB1—CB8—CB9 | 104.9 (5) |
C7—C36—H36C | 109.4 | CB4—CB9—CB8 | 119.2 (5) |
H36A—C36—H36C | 109.5 | CB4—CB9—NB3 | 131.0 (5) |
H36B—C36—H36C | 109.5 | CB8—CB9—NB3 | 109.7 (5) |
C38I—C37—C38J | 98.3 (10) | CB5—CB10—H10A | 109.4 |
C38I—C37—C7 | 132.7 (19) | CB5—CB10—H10B | 109.6 |
C38J—C37—C7 | 99.3 (14) | H10A—CB10—H10B | 109.5 |
C38I—C37—H3AI | 103.9 | CB5—CB10—H10C | 109.5 |
C38J—C37—H3AI | 120.7 | H10A—CB10—H10C | 109.5 |
C7—C37—H3AI | 104.0 | H10B—CB10—H10C | 109.5 |
C38I—C37—H3BI | 104.2 | CB6—CB11—H11A | 109.5 |
C38J—C37—H3BI | 15.2 | CB6—CB11—H11B | 109.5 |
C7—C37—H3BI | 104.1 | H11A—CB11—H11B | 109.5 |
H3AI—C37—H3BI | 105.5 | CB6—CB11—H11C | 109.4 |
N40I—C38I—O39I | 119.8 (15) | H11A—CB11—H11C | 109.5 |
N40I—C38I—C37 | 125.4 (15) | H11B—CB11—H11C | 109.5 |
O39I—C38I—C37 | 114.6 (13) | Cl1iii—Na1—OR8 | 100.0 (5) |
C38I—N40I—H4AI | 119.9 | Cl1iii—Na1—OP4 | 132.9 (7) |
C38I—N40I—H4BI | 120.1 | OR8—Na1—OP4 | 98.9 (5) |
H4AI—N40I—H4BI | 120.0 | Cl1iii—Na1—O62iii | 69.8 (4) |
N40J—C38J—O39J | 123.6 (15) | OR8—Na1—O62iii | 149.2 (7) |
N40J—C38J—C37 | 100.6 (16) | OP4—Na1—O62iii | 109.2 (4) |
O39J—C38J—C37 | 135.5 (17) | Cl1iii—Na1—OW3iv | 68.7 (5) |
C38J—N40J—OW2i | 112.0 (13) | OR8—Na1—OW3iv | 104.1 (5) |
C38J—N40J—H4AJ | 120.0 | OP4—Na1—OW3iv | 65.0 (4) |
OW2i—N40J—H4AJ | 8.3 | O62iii—Na1—OW3iv | 99.0 (4) |
C38J—N40J—H4BJ | 120.0 | Cl1iii—Na1—HR8 | 84.7 |
OW2i—N40J—H4BJ | 127.9 | OR8—Na1—HR8 | 15.7 |
H4AJ—N40J—H4BJ | 120.0 | OP4—Na1—HR8 | 107.2 |
C42—C41—C8 | 113.2 (7) | O62iii—Na1—HR8 | 143.5 |
C42—C41—H41A | 109.0 | OW3iv—Na1—HR8 | 95.3 |
C8—C41—H41A | 108.9 | H1W1—OW1—H1W2 | 109.2 |
C42—C41—H41B | 109.0 | Na1i—OW3—H3W1 | 64.0 |
C8—C41—H41B | 109.0 | Na1i—OW3—H3W2 | 58.7 |
H41A—C41—H41B | 107.8 | H3W1—OW3—H3W2 | 109.2 |
C41—C42—C43 | 112.7 (8) | H4W1—OW4—H4W2 | 109.2 |
C41—C42—H42A | 109.1 | H5W1—OW5—H5W2 | 109.1 |
C43—C42—H42A | 109.0 | H6W1—OW6—H6W2 | 101.6 |
C41—C42—H42B | 109.1 | H7W1—OW7—H7W2 | 109.2 |
Symmetry codes: (i) −x+1, y−1/2, −z+1/2; (ii) x−1/2, −y+1/2, −z+1; (iii) x+1/2, −y+1/2, −z+1; (iv) −x+1, y+1/2, −z+1/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N29—H29A···O44v | 0.88 | 2.17 | 3.023 (13) | 162 |
N29—H29B···OW6 | 0.88 | 2.62 | 3.364 (14) | 143 |
N34—H34B···OW5 | 0.88 | 1.88 | 2.689 (18) | 151 |
N40I—H4BI···O2X | 0.88 | 2.20 | 3.061 (16) | 164 |
N45—H45B···OW4 | 0.88 | 2.34 | 3.205 (13) | 166 |
N52—H52A···O28vi | 0.88 | 2.45 | 3.161 (19) | 139 |
N52—H52B···OW1 | 0.88 | 2.22 | 3.04 (2) | 154 |
N59—H59···Cl1 | 0.88 | 1.94 | 2.802 (13) | 168 |
N63—H63A···O51iv | 0.88 | 2.23 | 2.996 (16) | 145 |
N63—H63B···OW5v | 0.88 | 1.85 | 2.722 (11) | 172 |
OR7—HR7···OW3vii | 0.84 | 1.93 | 2.766 (6) | 171 |
OW1—H1W1···OW2 | 0.94 | 2.28 | 3.152 (11) | 155 |
OW1—H1W2···O58 | 0.94 | 1.70 | 2.619 (13) | 166 |
OW3—H3W1···Cl1viii | 0.94 | 1.89 | 2.757 (14) | 153 |
OW3—H3W2···OP4i | 0.94 | 1.92 | 2.786 (9) | 152 |
OW5—H5W1···OW6ix | 0.94 | 2.09 | 2.994 (5) | 163 |
OW7—H7W1···O51 | 0.94 | 1.54 | 2.466 (16) | 169 |
Symmetry codes: (i) −x+1, y−1/2, −z+1/2; (iv) −x+1, y+1/2, −z+1/2; (v) −x, y+1/2, −z+1/2; (vi) x+1, y, z; (vii) −x+1/2, −y, z+1/2; (viii) −x+1/2, −y, z−1/2; (ix) −x, y−1/2, −z+1/2. |
Crystal data top
(C63H88CoN14O14PS)·1.7(C3H6O)·9(H2O) | Dx = 1.230 Mg m−3 |
Mr = 1648.31 | Synchrotron radiation, λ = 0.71000 Å |
Orthorhombic, p212121 | Cell parameters from three frames with I>20sigma(I) reflections |
a = 15.683 (15) Å | θ = not available–not available° |
b = 22.61 (2) Å | µ = 0.31 mm−1 |
c = 25.10 (3) Å | T = 100 K |
V = 8902 (16) Å3 | Prism, red |
Z = 4 | 0.3 × 0.2 × 0.2 mm |
F(000) = 3514 | |
Data collection top
Area detector MAR345 Image Plate diffractometer | 17986 reflections with I > 2σ(I) |
Radiation source: Eletra synchrotron - Trieste, Italy | Rint = 0.038 |
Si111 monochromator | θmax = 27.1°, θmin = 4.5° |
60 frames rotaton 3=B0 phi scans | h = −20→20 |
20288 measured reflections | k = −28→28 |
19451 independent reflections | l = −32→32 |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.071 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.204 | w = 1/[σ2(Fo2) + (0.1474P)2 + 4.9733P] where P = (Fo2 + 2Fc2)/3 |
S = 1.04 | (Δ/σ)max = 13.889 |
19451 reflections | Δρmax = 0.94 e Å−3 |
1008 parameters | Δρmin = −1.13 e Å−3 |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.038 (13) |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F2, conventional
R-factors R are based on F, with F set to zero for
negative F2. The threshold expression of F2 >
σ(F2) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F2 are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Co | 0.26739 (3) | 0.090744 (19) | 0.243889 (18) | 0.02362 (12) | |
C1 | 0.1508 (2) | 0.17828 (16) | 0.28595 (14) | 0.0268 (7) | |
C2 | 0.0535 (2) | 0.19227 (17) | 0.27524 (16) | 0.0318 (7) | |
C3 | 0.0129 (2) | 0.12915 (17) | 0.27871 (16) | 0.0318 (7) | |
H3 | −0.0351 | 0.1269 | 0.2538 | 0.038* | |
C4 | 0.0848 (2) | 0.09137 (16) | 0.25796 (14) | 0.0286 (6) | |
C5 | 0.0720 (2) | 0.03319 (17) | 0.23508 (16) | 0.0313 (7) | |
C6 | 0.1400 (2) | −0.00396 (16) | 0.22670 (15) | 0.0281 (7) | |
C7 | 0.1361 (2) | −0.06780 (17) | 0.20533 (15) | 0.0303 (7) | |
C8 | 0.2250 (2) | −0.09121 (16) | 0.22260 (15) | 0.0303 (7) | |
H8 | 0.2479 | −0.1177 | 0.1953 | 0.036* | |
C9 | 0.2762 (2) | −0.03459 (16) | 0.22429 (15) | 0.0299 (7) | |
C10 | 0.3629 (2) | −0.03187 (16) | 0.21462 (16) | 0.0315 (7) | |
H10 | 0.3911 | −0.0675 | 0.2088 | 0.038* | |
C11 | 0.4117 (2) | 0.01941 (17) | 0.21280 (16) | 0.0308 (7) | |
C12 | 0.5030 (2) | 0.02136 (17) | 0.19242 (19) | 0.0379 (9) | |
C13 | 0.5341 (2) | 0.07988 (17) | 0.21746 (18) | 0.0353 (8) | |
H13 | 0.5716 | 0.1006 | 0.1924 | 0.042* | |
C14 | 0.4506 (2) | 0.11421 (16) | 0.22389 (15) | 0.0287 (7) | |
C15 | 0.4450 (2) | 0.17419 (16) | 0.23108 (15) | 0.0300 (7) | |
C16 | 0.3654 (2) | 0.20198 (14) | 0.24311 (14) | 0.0267 (6) | |
C17 | 0.3477 (2) | 0.26961 (15) | 0.24491 (15) | 0.0288 (7) | |
C18 | 0.2581 (2) | 0.27011 (15) | 0.27228 (15) | 0.0296 (7) | |
H18 | 0.2671 | 0.2670 | 0.3108 | 0.036* | |
C19 | 0.2193 (2) | 0.21168 (15) | 0.25317 (15) | 0.0285 (7) | |
H19 | 0.1975 | 0.2174 | 0.2169 | 0.034* | |
C20 | 0.1750 (2) | 0.17967 (16) | 0.34532 (15) | 0.0277 (7) | |
H20A | 0.1612 | 0.2177 | 0.3599 | 0.042* | |
H20B | 0.2350 | 0.1725 | 0.3491 | 0.042* | |
H20C | 0.1437 | 0.1496 | 0.3640 | 0.042* | |
N21 | 0.15770 (18) | 0.11664 (13) | 0.26442 (12) | 0.0252 (6) | |
N22 | 0.22482 (19) | 0.01192 (13) | 0.23378 (12) | 0.0277 (6) | |
N23 | 0.3838 (2) | 0.07375 (13) | 0.22544 (13) | 0.0282 (6) | |
N24 | 0.29467 (18) | 0.17218 (12) | 0.25047 (12) | 0.0252 (5) | |
C25 | 0.0138 (3) | 0.23632 (19) | 0.3142 (2) | 0.0403 (9) | |
H25A | 0.0350 | 0.2753 | 0.3068 | 0.060* | |
H25B | 0.0284 | 0.2254 | 0.3500 | 0.060* | |
H25C | −0.0471 | 0.2360 | 0.3102 | 0.060* | |
C26 | 0.0425 (3) | 0.2144 (2) | 0.21683 (19) | 0.0406 (9) | |
H26A | 0.0743 | 0.2510 | 0.2127 | 0.049* | |
H26B | 0.0675 | 0.1855 | 0.1930 | 0.049* | |
C27 | −0.0501 (3) | 0.2255 (4) | 0.1995 (2) | 0.0688 (18) | |
O28 | −0.1056 (4) | 0.1963 (6) | 0.2096 (5) | 0.276 (10) | |
N29 | −0.0651 (4) | 0.2724 (3) | 0.1726 (3) | 0.0813 (19) | |
H29A | −0.1164 | 0.2806 | 0.1629 | 0.098* | |
H29B | −0.0239 | 0.2957 | 0.1642 | 0.098* | |
C30 | −0.0158 (2) | 0.10452 (19) | 0.33371 (18) | 0.0373 (8) | |
H30A | −0.0036 | 0.0625 | 0.3347 | 0.045* | |
H30B | 0.0181 | 0.1233 | 0.3612 | 0.045* | |
C31 | −0.1096 (3) | 0.1135 (3) | 0.3469 (2) | 0.0494 (11) | |
H31A | −0.1214 | 0.1554 | 0.3507 | 0.059* | |
H31B | −0.1446 | 0.0983 | 0.3182 | 0.059* | |
C32 | −0.1318 (3) | 0.0819 (2) | 0.3982 (2) | 0.0478 (11) | |
O33 | −0.1186 (3) | 0.11080 (19) | 0.44262 (18) | 0.0619 (10) | |
N34 | −0.1610 (3) | 0.03027 (19) | 0.39886 (19) | 0.0518 (11) | |
H34A | −0.1728 | 0.0135 | 0.4287 | 0.062* | |
H34B | −0.1694 | 0.0117 | 0.3694 | 0.062* | |
C35 | −0.0189 (3) | 0.0162 (2) | 0.2212 (2) | 0.0411 (9) | |
H35A | −0.0515 | 0.0513 | 0.2142 | 0.062* | |
H35B | −0.0438 | −0.0049 | 0.2506 | 0.062* | |
H35C | −0.0189 | −0.0086 | 0.1902 | 0.062* | |
C36 | 0.0625 (2) | −0.10638 (18) | 0.22614 (17) | 0.0342 (8) | |
H36A | 0.0753 | −0.1473 | 0.2197 | 0.051* | |
H36B | 0.0108 | −0.0959 | 0.2080 | 0.051* | |
H36C | 0.0556 | −0.1000 | 0.2637 | 0.051* | |
C37 | 0.1325 (3) | −0.06145 (19) | 0.14311 (16) | 0.0359 (8) | |
H37A | 0.0797 | −0.0422 | 0.1330 | 0.043* | |
H37B | 0.1794 | −0.0368 | 0.1312 | 0.043* | |
C38 | 0.1379 (3) | −0.12106 (18) | 0.11623 (15) | 0.0333 (8) | |
O39 | 0.2076 (2) | −0.14369 (17) | 0.10811 (16) | 0.0515 (9) | |
N40 | 0.0647 (2) | −0.14674 (16) | 0.10260 (15) | 0.0374 (7) | |
H40A | 0.0650 | −0.1808 | 0.0874 | 0.045* | |
H40B | 0.0171 | −0.1293 | 0.1090 | 0.045* | |
C41 | 0.2246 (3) | −0.12235 (18) | 0.27703 (17) | 0.0368 (8) | |
H41A | 0.1986 | −0.0963 | 0.3031 | 0.044* | |
H41B | 0.1897 | −0.1577 | 0.2746 | 0.044* | |
C42 | 0.3134 (3) | −0.1398 (2) | 0.2967 (2) | 0.0519 (12) | |
H42A | 0.3424 | −0.1620 | 0.2690 | 0.062* | |
H42B | 0.3463 | −0.1043 | 0.3036 | 0.062* | |
C43 | 0.3098 (5) | −0.1765 (4) | 0.3466 (3) | 0.083 (2) | |
O44 | 0.2477 (4) | −0.2090 (4) | 0.3580 (3) | 0.143 (4) | |
N45 | 0.3799 (4) | −0.1740 (3) | 0.3772 (3) | 0.100 (3) | |
H45A | 0.3831 | −0.1951 | 0.4056 | 0.120* | |
H45B | 0.4215 | −0.1512 | 0.3684 | 0.120* | |
C46 | 0.5533 (3) | −0.03387 (19) | 0.2057 (3) | 0.0494 (12) | |
H46A | 0.6090 | −0.0312 | 0.1901 | 0.074* | |
H46B | 0.5242 | −0.0679 | 0.1918 | 0.074* | |
H46C | 0.5585 | −0.0375 | 0.2437 | 0.074* | |
C47 | 0.4982 (3) | 0.0287 (2) | 0.1315 (2) | 0.0518 (12) | |
H47A | 0.4657 | 0.0635 | 0.1230 | 0.078* | |
H47B | 0.4711 | −0.0053 | 0.1161 | 0.078* | |
H47C | 0.5548 | 0.0326 | 0.1173 | 0.078* | |
C48 | 0.5763 (3) | 0.07695 (18) | 0.2725 (2) | 0.0405 (9) | |
H48A | 0.5425 | 0.0508 | 0.2947 | 0.049* | |
H48B | 0.5735 | 0.1161 | 0.2882 | 0.049* | |
C49 | 0.6697 (3) | 0.0559 (2) | 0.2749 (3) | 0.0507 (12) | |
H49A | 0.6921 | 0.0636 | 0.3103 | 0.061* | |
H49B | 0.6713 | 0.0135 | 0.2692 | 0.061* | |
C50 | 0.7256 (3) | 0.0855 (2) | 0.2346 (3) | 0.0520 (12) | |
O51 | 0.7572 (3) | 0.05523 (19) | 0.1990 (2) | 0.0715 (13) | |
N52 | 0.7385 (3) | 0.1432 (2) | 0.2411 (2) | 0.0598 (12) | |
H52A | 0.7711 | 0.1621 | 0.2194 | 0.072* | |
H52B | 0.7142 | 0.1617 | 0.2669 | 0.072* | |
C53 | 0.5254 (3) | 0.21127 (18) | 0.2242 (2) | 0.0395 (9) | |
H53A | 0.5428 | 0.2267 | 0.2582 | 0.059* | |
H53B | 0.5140 | 0.2435 | 0.2003 | 0.059* | |
H53C | 0.5702 | 0.1871 | 0.2098 | 0.059* | |
C54 | 0.3427 (3) | 0.2907 (2) | 0.18647 (17) | 0.0411 (9) | |
H54A | 0.2932 | 0.2740 | 0.1698 | 0.062* | |
H54B | 0.3930 | 0.2782 | 0.1677 | 0.062* | |
H54C | 0.3390 | 0.3331 | 0.1856 | 0.062* | |
C55 | 0.4127 (2) | 0.30845 (16) | 0.27521 (16) | 0.0305 (7) | |
H55A | 0.4647 | 0.3102 | 0.2544 | 0.037* | |
H55B | 0.3900 | 0.3483 | 0.2774 | 0.037* | |
C56 | 0.4351 (2) | 0.28796 (16) | 0.33133 (15) | 0.0295 (7) | |
H56A | 0.4436 | 0.2455 | 0.3313 | 0.035* | |
H56B | 0.3882 | 0.2968 | 0.3552 | 0.035* | |
C57 | 0.5163 (2) | 0.31849 (16) | 0.35164 (17) | 0.0319 (7) | |
O58 | 0.58451 (19) | 0.31348 (15) | 0.32672 (14) | 0.0437 (7) | |
N59 | 0.5089 (2) | 0.35032 (14) | 0.39549 (14) | 0.0322 (6) | |
H59 | 0.4589 | 0.3543 | 0.4092 | 0.039* | |
C60 | 0.2018 (3) | 0.32442 (17) | 0.26207 (18) | 0.0374 (8) | |
H60A | 0.2053 | 0.3347 | 0.2246 | 0.045* | |
H60B | 0.1430 | 0.3141 | 0.2697 | 0.045* | |
C61 | 0.2257 (2) | 0.37841 (17) | 0.29494 (18) | 0.0347 (8) | |
O62 | 0.2522 (2) | 0.37225 (15) | 0.34135 (13) | 0.0430 (7) | |
N63 | 0.2132 (2) | 0.43006 (15) | 0.2715 (2) | 0.0460 (9) | |
H63A | 0.2235 | 0.4623 | 0.2885 | 0.055* | |
H63B | 0.1948 | 0.4314 | 0.2393 | 0.055* | |
NB1 | 0.3792 (2) | 0.06501 (13) | 0.39057 (13) | 0.0282 (6) | |
CB2 | 0.3684 (2) | 0.08812 (15) | 0.34154 (14) | 0.0252 (6) | |
H2B | 0.4069 | 0.1139 | 0.3255 | 0.030* | |
NB3 | 0.29665 (18) | 0.06986 (12) | 0.31888 (12) | 0.0249 (6) | |
CB4 | 0.1761 (2) | 0.00662 (17) | 0.35765 (16) | 0.0300 (7) | |
H4B | 0.1402 | 0.0088 | 0.3282 | 0.036* | |
CB5 | 0.1517 (3) | −0.02474 (19) | 0.40242 (18) | 0.0358 (8) | |
CB6 | 0.2052 (3) | −0.0283 (2) | 0.44749 (18) | 0.0396 (9) | |
CB7 | 0.2840 (3) | −0.00009 (17) | 0.44739 (17) | 0.0340 (8) | |
H7B | 0.3202 | −0.0024 | 0.4766 | 0.041* | |
CB8 | 0.3068 (2) | 0.03161 (14) | 0.40228 (15) | 0.0270 (7) | |
CB9 | 0.2552 (2) | 0.03499 (15) | 0.35706 (14) | 0.0271 (7) | |
CB10 | 0.0657 (3) | −0.0551 (3) | 0.4025 (2) | 0.0543 (13) | |
H10A | 0.0291 | −0.0363 | 0.4282 | 0.081* | |
H10B | 0.0728 | −0.0960 | 0.4117 | 0.081* | |
H10C | 0.0405 | −0.0521 | 0.3678 | 0.081* | |
CB11 | 0.1768 (4) | −0.0619 (3) | 0.4962 (2) | 0.0688 (18) | |
H11A | 0.1619 | −0.1016 | 0.4863 | 0.103* | |
H11B | 0.1281 | −0.0427 | 0.5116 | 0.103* | |
H11C | 0.2223 | −0.0628 | 0.5218 | 0.103* | |
CR1 | 0.4409 (2) | 0.08595 (16) | 0.42922 (15) | 0.0286 (7) | |
H1R | 0.4478 | 0.0567 | 0.4577 | 0.034* | |
CR2 | 0.4170 (2) | 0.14598 (15) | 0.45311 (14) | 0.0260 (6) | |
H2R | 0.3805 | 0.1417 | 0.4846 | 0.031* | |
CR3 | 0.5059 (2) | 0.16825 (15) | 0.46778 (16) | 0.0291 (7) | |
H3R | 0.5220 | 0.1525 | 0.5027 | 0.035* | |
CR4 | 0.5643 (3) | 0.14267 (19) | 0.4255 (2) | 0.0393 (9) | |
H4R | 0.5764 | 0.1727 | 0.3984 | 0.047* | |
CR5 | 0.6482 (3) | 0.1181 (2) | 0.4482 (2) | 0.0496 (11) | |
H5R1 | 0.6819 | 0.1015 | 0.4195 | 0.060* | |
H5R2 | 0.6806 | 0.1502 | 0.4640 | 0.060* | |
OR6 | 0.51878 (16) | 0.09371 (13) | 0.40185 (12) | 0.0364 (6) | |
OR7 | 0.37831 (17) | 0.18087 (11) | 0.41363 (11) | 0.0301 (5) | |
H7R | 0.3463 | 0.2050 | 0.4277 | 0.045* | |
OR8 | 0.6334 (3) | 0.07359 (17) | 0.48747 (17) | 0.0580 (9) | |
H8R | 0.6772 | 0.0543 | 0.4920 | 0.087* | |
P1 | 0.52870 (7) | 0.26466 (4) | 0.52363 (4) | 0.0321 (2) | |
OP2 | 0.51029 (18) | 0.23154 (11) | 0.46889 (11) | 0.0325 (6) | |
OP3 | 0.54431 (18) | 0.32961 (11) | 0.50279 (11) | 0.0322 (5) | |
OP4 | 0.4516 (2) | 0.26684 (14) | 0.55741 (16) | 0.0517 (9) | |
OP5 | 0.6054 (2) | 0.23862 (13) | 0.54913 (14) | 0.0431 (7) | |
CPR1 | 0.5804 (3) | 0.37927 (17) | 0.42215 (18) | 0.0346 (8) | |
H1P1 | 0.5619 | 0.4175 | 0.4353 | 0.041* | |
H1P2 | 0.6256 | 0.3860 | 0.3965 | 0.041* | |
CPR2 | 0.6154 (2) | 0.34342 (16) | 0.46811 (17) | 0.0327 (8) | |
H2PR | 0.6416 | 0.3069 | 0.4549 | 0.039* | |
CPR3 | 0.6793 (3) | 0.3785 (2) | 0.50059 (19) | 0.0426 (9) | |
H3P1 | 0.7259 | 0.3903 | 0.4782 | 0.064* | |
H3P2 | 0.7005 | 0.3543 | 0.5291 | 0.064* | |
H3P3 | 0.6521 | 0.4129 | 0.5150 | 0.064* | |
C1AX | 0.1884 (6) | 0.1055 (4) | 0.1351 (4) | 0.050 (2)* | 0.55 |
S1AX | 0.1212 (3) | 0.10247 (17) | 0.08382 (15) | 0.0797 (8)* | 0.55 |
N1AX | 0.2338 (6) | 0.1077 (4) | 0.1711 (4) | 0.040 (2)* | 0.55 |
S2AX | 0.2350 (2) | 0.10239 (13) | 0.15723 (14) | 0.0384 (7)* | 0.45 |
N2AX | 0.3709 (8) | 0.1631 (6) | 0.1057 (5) | 0.067 (3)* | 0.45 |
C2AX | 0.3141 (8) | 0.1387 (6) | 0.1282 (5) | 0.056 (3)* | 0.45 |
O1AC | 0.4818 (5) | 0.4124 (4) | 0.1504 (3) | 0.119 (2)* | |
C1AC | 0.4401 (7) | 0.4307 (4) | 0.1115 (4) | 0.093 (2)* | |
C2AC | 0.3518 (9) | 0.4495 (7) | 0.1178 (6) | 0.140 (4)* | |
H2A1 | 0.3328 | 0.4406 | 0.1532 | 0.210* | |
H2A2 | 0.3166 | 0.4290 | 0.0925 | 0.210* | |
H2A3 | 0.3477 | 0.4913 | 0.1117 | 0.210* | |
C3AC | 0.4726 (8) | 0.4340 (5) | 0.0597 (5) | 0.108 (3)* | |
H3A1 | 0.5317 | 0.4448 | 0.0610 | 0.161* | |
H3A2 | 0.4415 | 0.4633 | 0.0399 | 0.161* | |
H3A3 | 0.4668 | 0.3962 | 0.0426 | 0.161* | |
OW1 | 0.1891 (4) | 0.2872 (2) | 0.6677 (2) | 0.0749 (13) | |
H1W1 | 0.2312 | 0.2580 | 0.6683 | 0.112* | |
H1W2 | 0.1355 | 0.2692 | 0.6650 | 0.112* | |
OW2 | 0.2835 (3) | 0.25573 (18) | 0.57493 (18) | 0.0600 (10) | |
H2W1 | 0.2930 | 0.2206 | 0.5937 | 0.090* | |
H2W2 | 0.3358 | 0.2711 | 0.5637 | 0.090* | |
OW3 | 0.2780 (3) | 0.26358 (17) | 0.46453 (15) | 0.0509 (9) | |
H3W1 | 0.2222 | 0.2619 | 0.4515 | 0.076* | |
H3W2 | 0.2780 | 0.2529 | 0.5005 | 0.076* | |
OW4 | 0.3431 (3) | 0.37704 (19) | 0.44183 (19) | 0.0557 (10) | |
H4W1 | 0.3225 | 0.3395 | 0.4505 | 0.084* | |
H4W2 | 0.3138 | 0.3912 | 0.4120 | 0.084* | |
OW5 | 0.6174 (4) | 0.1281 (3) | 0.5884 (2) | 0.0519 (17) | |
H5W1 | 0.5658 | 0.1484 | 0.5844 | 0.078* | |
H5W2 | 0.6612 | 0.1502 | 0.5728 | 0.078* | |
OW6A | −0.1342 (4) | −0.0628 (3) | 0.3286 (3) | 0.0891 (17) | |
H6W1 | −0.1768 | −0.0592 | 0.3545 | 0.134* | |
H6W2 | −0.1300 | −0.1024 | 0.3182 | 0.134* | |
OW8 | −0.0919 (8) | −0.1674 (3) | 0.3771 (5) | 0.166 (5) | |
H8W1 | −0.1157 | −0.2017 | 0.3917 | 0.249* | |
H8W2 | −0.0554 | −0.1501 | 0.4021 | 0.249* | |
OW9 | 0.2851 (14) | 0.4947 (9) | 0.4043 (8) | 0.144 (6)* | 0.50 |
OW11 | 0.2204 (13) | 0.1876 (9) | 0.0851 (8) | 0.141 (6)* | 0.50 |
OW12 | 0.7577 (7) | −0.0160 (5) | 0.4893 (4) | 0.081 (3)* | 0.50 |
OW17 | 0.8244 (13) | 0.0891 (9) | 0.1170 (8) | 0.142 (6)* | 0.50 |
O2AC | 0.482 (2) | 0.2867 (17) | 0.0556 (15) | 0.133 (11)* | 0.25 |
C4AC | 0.4554 (18) | 0.2401 (12) | 0.0363 (11) | 0.070 (6)* | 0.25 |
C5AC | 0.428 (2) | 0.1964 (13) | 0.0773 (12) | 0.070 (6)* | 0.25 |
C6AC | 0.431 (4) | 0.234 (2) | −0.023 (2) | 0.134 (16)* | 0.25 |
O3AC | 0.0564 (11) | 0.0114 (7) | 0.0462 (7) | 0.105 (4)* | 0.45 |
C7AC | 0.0094 (15) | 0.0511 (10) | 0.0645 (9) | 0.095 (5)* | 0.45 |
C8AC | −0.0889 (15) | 0.0368 (10) | 0.0829 (9) | 0.092 (5)* | 0.45 |
C9AC | 0.025 (3) | 0.1075 (17) | 0.0710 (16) | 0.151 (11)* | 0.45 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Co | 0.0196 (2) | 0.0231 (2) | 0.0282 (2) | −0.00061 (16) | −0.00081 (16) | −0.00437 (16) |
C1 | 0.0239 (15) | 0.0271 (15) | 0.0293 (17) | 0.0030 (12) | −0.0048 (13) | −0.0044 (13) |
C2 | 0.0247 (16) | 0.0327 (17) | 0.0378 (18) | 0.0035 (13) | −0.0036 (14) | −0.0014 (15) |
C3 | 0.0221 (16) | 0.0359 (18) | 0.0375 (18) | 0.0021 (13) | −0.0021 (14) | −0.0058 (15) |
C4 | 0.0219 (14) | 0.0331 (16) | 0.0308 (16) | −0.0007 (13) | −0.0029 (12) | −0.0025 (15) |
C5 | 0.0222 (15) | 0.0338 (17) | 0.0378 (19) | −0.0043 (13) | −0.0021 (14) | −0.0065 (15) |
C6 | 0.0218 (15) | 0.0319 (17) | 0.0306 (16) | −0.0063 (13) | −0.0024 (13) | −0.0049 (14) |
C7 | 0.0281 (17) | 0.0314 (17) | 0.0314 (17) | −0.0051 (14) | 0.0011 (14) | −0.0054 (14) |
C8 | 0.0241 (15) | 0.0291 (16) | 0.0376 (17) | −0.0055 (14) | −0.0016 (14) | −0.0067 (14) |
C9 | 0.0260 (16) | 0.0277 (15) | 0.0360 (17) | −0.0043 (13) | 0.0015 (14) | −0.0079 (13) |
C10 | 0.0263 (17) | 0.0239 (15) | 0.044 (2) | −0.0006 (13) | 0.0024 (15) | −0.0088 (14) |
C11 | 0.0262 (16) | 0.0290 (17) | 0.0372 (19) | 0.0015 (13) | 0.0031 (14) | −0.0069 (14) |
C12 | 0.0264 (17) | 0.0297 (17) | 0.057 (3) | −0.0018 (14) | 0.0100 (17) | −0.0130 (17) |
C13 | 0.0223 (16) | 0.0295 (17) | 0.054 (2) | −0.0014 (13) | 0.0060 (16) | −0.0067 (16) |
C14 | 0.0217 (15) | 0.0292 (16) | 0.0352 (17) | −0.0021 (13) | 0.0061 (13) | −0.0059 (14) |
C15 | 0.0294 (17) | 0.0271 (16) | 0.0334 (18) | −0.0025 (13) | 0.0035 (14) | −0.0028 (13) |
C16 | 0.0295 (16) | 0.0216 (14) | 0.0291 (15) | −0.0008 (12) | −0.0003 (14) | −0.0006 (12) |
C17 | 0.0308 (16) | 0.0227 (14) | 0.0328 (17) | −0.0004 (12) | −0.0008 (14) | 0.0014 (13) |
C18 | 0.0280 (16) | 0.0246 (15) | 0.0363 (17) | 0.0018 (13) | −0.0056 (14) | −0.0001 (13) |
C19 | 0.0280 (16) | 0.0255 (14) | 0.0319 (16) | 0.0050 (12) | −0.0030 (14) | −0.0010 (13) |
C20 | 0.0238 (15) | 0.0279 (16) | 0.0314 (17) | 0.0026 (12) | −0.0028 (13) | −0.0039 (13) |
N21 | 0.0216 (13) | 0.0276 (13) | 0.0265 (13) | 0.0012 (10) | −0.0033 (11) | −0.0032 (11) |
N22 | 0.0196 (13) | 0.0303 (14) | 0.0333 (15) | −0.0024 (11) | −0.0027 (12) | −0.0064 (11) |
N23 | 0.0249 (14) | 0.0251 (13) | 0.0347 (15) | −0.0020 (11) | 0.0028 (12) | −0.0067 (11) |
N24 | 0.0236 (13) | 0.0249 (12) | 0.0272 (14) | 0.0029 (10) | −0.0020 (11) | 0.0004 (11) |
C25 | 0.0279 (18) | 0.038 (2) | 0.055 (2) | 0.0114 (16) | −0.0006 (17) | −0.0070 (18) |
C26 | 0.0256 (18) | 0.050 (2) | 0.046 (2) | 0.0027 (16) | −0.0104 (17) | 0.0057 (18) |
C27 | 0.028 (2) | 0.126 (6) | 0.053 (3) | −0.002 (3) | −0.015 (2) | 0.029 (3) |
O28 | 0.054 (3) | 0.405 (17) | 0.369 (15) | −0.099 (6) | −0.115 (6) | 0.327 (15) |
N29 | 0.064 (3) | 0.063 (3) | 0.117 (5) | 0.031 (3) | −0.050 (3) | −0.018 (3) |
C30 | 0.0234 (16) | 0.044 (2) | 0.044 (2) | 0.0004 (15) | 0.0050 (15) | −0.0007 (16) |
C31 | 0.030 (2) | 0.067 (3) | 0.052 (3) | −0.002 (2) | 0.0013 (19) | −0.005 (2) |
C32 | 0.0294 (19) | 0.056 (3) | 0.058 (3) | −0.0109 (19) | 0.0084 (18) | −0.010 (2) |
O33 | 0.065 (2) | 0.057 (2) | 0.064 (2) | −0.0157 (19) | −0.001 (2) | −0.0050 (18) |
N34 | 0.052 (2) | 0.047 (2) | 0.057 (2) | −0.0215 (18) | 0.0206 (19) | −0.0243 (19) |
C35 | 0.0258 (18) | 0.046 (2) | 0.052 (2) | −0.0006 (15) | −0.0066 (17) | −0.0153 (19) |
C36 | 0.0265 (16) | 0.0391 (19) | 0.0371 (18) | −0.0088 (14) | 0.0006 (15) | −0.0057 (15) |
C37 | 0.036 (2) | 0.0381 (19) | 0.0332 (19) | −0.0079 (16) | −0.0006 (16) | −0.0089 (15) |
C38 | 0.0314 (18) | 0.0397 (19) | 0.0287 (17) | −0.0053 (15) | 0.0011 (14) | −0.0092 (15) |
O39 | 0.0325 (15) | 0.063 (2) | 0.059 (2) | −0.0004 (14) | 0.0043 (14) | −0.0314 (17) |
N40 | 0.0334 (16) | 0.0357 (16) | 0.0430 (18) | −0.0024 (13) | −0.0024 (14) | −0.0108 (14) |
C41 | 0.036 (2) | 0.0328 (18) | 0.041 (2) | −0.0061 (16) | −0.0042 (17) | −0.0018 (15) |
C42 | 0.040 (2) | 0.050 (3) | 0.065 (3) | −0.011 (2) | −0.016 (2) | 0.006 (2) |
C43 | 0.069 (4) | 0.092 (5) | 0.087 (5) | −0.037 (4) | −0.047 (4) | 0.038 (4) |
O44 | 0.091 (4) | 0.173 (7) | 0.164 (6) | −0.084 (4) | −0.076 (4) | 0.123 (6) |
N45 | 0.080 (4) | 0.098 (5) | 0.122 (6) | −0.037 (4) | −0.062 (4) | 0.048 (4) |
C46 | 0.0278 (19) | 0.0304 (19) | 0.090 (4) | 0.0016 (16) | 0.004 (2) | −0.016 (2) |
C47 | 0.048 (2) | 0.051 (2) | 0.057 (3) | −0.009 (2) | 0.018 (2) | −0.019 (2) |
C48 | 0.0250 (17) | 0.0337 (18) | 0.063 (3) | −0.0007 (14) | −0.0032 (17) | −0.0080 (17) |
C49 | 0.029 (2) | 0.037 (2) | 0.086 (4) | 0.0008 (16) | −0.007 (2) | −0.003 (2) |
C50 | 0.0221 (17) | 0.046 (2) | 0.088 (4) | 0.0002 (17) | 0.000 (2) | −0.010 (2) |
O51 | 0.046 (2) | 0.054 (2) | 0.115 (4) | 0.0022 (17) | 0.018 (2) | −0.014 (2) |
N52 | 0.0352 (19) | 0.050 (2) | 0.094 (4) | −0.0105 (17) | 0.003 (2) | −0.003 (2) |
C53 | 0.0321 (19) | 0.0314 (18) | 0.055 (2) | −0.0043 (15) | 0.0126 (18) | −0.0071 (17) |
C54 | 0.052 (2) | 0.036 (2) | 0.035 (2) | −0.0061 (18) | −0.0058 (18) | 0.0046 (16) |
C55 | 0.0280 (16) | 0.0245 (15) | 0.0391 (19) | −0.0024 (13) | −0.0033 (14) | −0.0004 (14) |
C56 | 0.0274 (16) | 0.0269 (16) | 0.0342 (17) | −0.0045 (13) | −0.0040 (14) | −0.0018 (13) |
C57 | 0.0272 (17) | 0.0255 (16) | 0.043 (2) | −0.0029 (13) | −0.0045 (15) | 0.0014 (14) |
O58 | 0.0287 (14) | 0.0474 (17) | 0.0549 (18) | −0.0067 (12) | 0.0063 (13) | −0.0122 (14) |
N59 | 0.0266 (15) | 0.0309 (14) | 0.0390 (17) | −0.0039 (12) | −0.0049 (13) | 0.0005 (13) |
C60 | 0.0371 (19) | 0.0281 (16) | 0.047 (2) | 0.0049 (14) | −0.0085 (17) | 0.0027 (16) |
C61 | 0.0195 (15) | 0.0305 (17) | 0.054 (2) | 0.0028 (13) | 0.0030 (16) | −0.0014 (16) |
O62 | 0.0368 (16) | 0.0472 (16) | 0.0450 (16) | 0.0046 (12) | −0.0020 (12) | −0.0080 (13) |
N63 | 0.0359 (18) | 0.0255 (15) | 0.077 (3) | 0.0056 (13) | −0.0073 (18) | 0.0012 (16) |
NB1 | 0.0255 (14) | 0.0215 (12) | 0.0377 (16) | −0.0029 (11) | −0.0049 (12) | 0.0003 (11) |
CB2 | 0.0218 (14) | 0.0210 (14) | 0.0328 (16) | 0.0004 (12) | −0.0029 (12) | −0.0027 (13) |
NB3 | 0.0191 (12) | 0.0227 (12) | 0.0329 (15) | 0.0004 (10) | −0.0035 (11) | −0.0027 (11) |
CB4 | 0.0216 (15) | 0.0340 (17) | 0.0342 (18) | −0.0039 (13) | −0.0019 (13) | −0.0028 (14) |
CB5 | 0.0272 (17) | 0.0380 (19) | 0.042 (2) | −0.0065 (15) | 0.0006 (16) | 0.0018 (16) |
CB6 | 0.036 (2) | 0.041 (2) | 0.042 (2) | −0.0061 (17) | −0.0017 (17) | 0.0090 (17) |
CB7 | 0.0301 (18) | 0.0316 (17) | 0.040 (2) | −0.0025 (14) | −0.0091 (15) | 0.0024 (15) |
CB8 | 0.0260 (16) | 0.0193 (14) | 0.0357 (18) | −0.0004 (12) | −0.0042 (14) | −0.0044 (13) |
CB9 | 0.0243 (16) | 0.0249 (15) | 0.0321 (16) | −0.0001 (12) | −0.0037 (13) | −0.0044 (12) |
CB10 | 0.035 (2) | 0.079 (3) | 0.049 (3) | −0.024 (2) | −0.003 (2) | 0.016 (2) |
CB11 | 0.055 (3) | 0.099 (5) | 0.052 (3) | −0.030 (3) | −0.009 (2) | 0.032 (3) |
CR1 | 0.0235 (15) | 0.0253 (15) | 0.0370 (17) | −0.0023 (13) | −0.0083 (13) | −0.0012 (14) |
CR2 | 0.0211 (14) | 0.0263 (15) | 0.0305 (17) | −0.0011 (12) | −0.0038 (13) | −0.0026 (13) |
CR3 | 0.0241 (15) | 0.0234 (15) | 0.0398 (19) | −0.0033 (12) | −0.0100 (14) | −0.0016 (13) |
CR4 | 0.0268 (18) | 0.0359 (19) | 0.055 (2) | −0.0054 (15) | −0.0007 (17) | −0.0120 (18) |
CR5 | 0.034 (2) | 0.051 (3) | 0.063 (3) | 0.0032 (19) | −0.014 (2) | −0.011 (2) |
OR6 | 0.0213 (11) | 0.0397 (14) | 0.0481 (15) | −0.0009 (11) | −0.0047 (11) | −0.0172 (13) |
OR7 | 0.0287 (12) | 0.0251 (11) | 0.0365 (13) | 0.0031 (10) | −0.0066 (10) | −0.0016 (10) |
OR8 | 0.062 (2) | 0.0466 (18) | 0.065 (2) | 0.0115 (16) | −0.0195 (19) | −0.0022 (16) |
P1 | 0.0345 (5) | 0.0239 (4) | 0.0379 (5) | −0.0021 (3) | −0.0016 (4) | −0.0022 (4) |
OP2 | 0.0357 (14) | 0.0233 (11) | 0.0385 (14) | −0.0041 (10) | −0.0099 (11) | −0.0007 (10) |
OP3 | 0.0341 (13) | 0.0237 (11) | 0.0389 (14) | −0.0021 (10) | 0.0013 (11) | −0.0008 (10) |
OP4 | 0.058 (2) | 0.0340 (15) | 0.063 (2) | 0.0029 (14) | 0.0233 (17) | 0.0087 (14) |
OP5 | 0.0469 (17) | 0.0304 (13) | 0.0520 (17) | −0.0051 (12) | −0.0185 (14) | −0.0005 (13) |
CPR1 | 0.0307 (18) | 0.0274 (16) | 0.046 (2) | −0.0096 (14) | −0.0050 (16) | 0.0007 (15) |
CPR2 | 0.0279 (17) | 0.0267 (16) | 0.044 (2) | −0.0036 (13) | −0.0028 (16) | 0.0004 (14) |
CPR3 | 0.041 (2) | 0.042 (2) | 0.046 (2) | −0.0119 (17) | −0.0083 (18) | −0.0025 (18) |
OW1 | 0.074 (3) | 0.072 (3) | 0.079 (3) | 0.001 (2) | 0.007 (3) | −0.009 (3) |
OW2 | 0.060 (2) | 0.049 (2) | 0.072 (2) | 0.0047 (17) | −0.0105 (19) | 0.0070 (17) |
OW3 | 0.061 (2) | 0.0445 (19) | 0.0473 (18) | 0.0127 (18) | −0.0029 (17) | −0.0025 (15) |
OW4 | 0.046 (2) | 0.058 (2) | 0.062 (3) | 0.0057 (18) | 0.0044 (19) | 0.000 (2) |
OW5 | 0.035 (3) | 0.057 (4) | 0.064 (4) | 0.000 (3) | −0.003 (3) | 0.014 (3) |
OW6A | 0.083 (3) | 0.088 (3) | 0.096 (4) | 0.007 (3) | −0.028 (3) | −0.045 (3) |
OW8 | 0.168 (9) | 0.087 (5) | 0.243 (12) | 0.032 (5) | −0.109 (9) | −0.048 (6) |
Geometric parameters (Å, º) top
Co—N21 | 1.889 (3) | N52—H52B | 0.8600 |
Co—N24 | 1.898 (3) | C53—H53A | 0.9600 |
Co—N22 | 1.920 (3) | C53—H53B | 0.9600 |
Co—N23 | 1.922 (4) | C53—H53C | 0.9600 |
Co—N1AX | 1.941 (10) | C54—H54A | 0.9600 |
Co—NB3 | 1.994 (4) | C54—H54B | 0.9600 |
Co—S2AX | 2.250 (4) | C54—H54C | 0.9600 |
C1—N21 | 1.499 (5) | C55—C56 | 1.524 (6) |
C1—C20 | 1.538 (5) | C55—H55A | 0.9700 |
C1—C19 | 1.550 (5) | C55—H55B | 0.9700 |
C1—C2 | 1.582 (5) | C56—C57 | 1.535 (5) |
C2—C25 | 1.528 (6) | C56—H56A | 0.9700 |
C2—C26 | 1.559 (6) | C56—H56B | 0.9700 |
C2—C3 | 1.565 (5) | C57—O58 | 1.245 (5) |
C3—C4 | 1.508 (5) | C57—N59 | 1.320 (5) |
C3—C30 | 1.555 (6) | N59—CPR1 | 1.461 (5) |
C3—H3 | 0.9800 | N59—H59 | 0.8600 |
C4—N21 | 1.288 (5) | C60—C61 | 1.520 (6) |
C4—C5 | 1.449 (5) | C60—H60A | 0.9700 |
C5—C6 | 1.373 (5) | C60—H60B | 0.9700 |
C5—C35 | 1.517 (5) | C61—O62 | 1.244 (6) |
C6—N22 | 1.389 (4) | C61—N63 | 1.322 (6) |
C6—C7 | 1.541 (5) | N63—H63A | 0.8600 |
C7—C36 | 1.538 (5) | N63—H63B | 0.8600 |
C7—C8 | 1.552 (5) | NB1—CB2 | 1.348 (5) |
C7—C37 | 1.570 (6) | NB1—CB8 | 1.394 (5) |
C8—C9 | 1.512 (5) | NB1—CR1 | 1.449 (4) |
C8—C41 | 1.537 (6) | CB2—NB3 | 1.327 (4) |
C8—H8 | 0.9800 | CB2—H2B | 0.9300 |
C9—N22 | 1.346 (5) | NB3—CB9 | 1.401 (5) |
C9—C10 | 1.383 (5) | CB4—CB5 | 1.383 (6) |
C10—C11 | 1.389 (5) | CB4—CB9 | 1.397 (5) |
C10—H10 | 0.9300 | CB4—H4B | 0.9300 |
C11—N23 | 1.342 (5) | CB5—CB6 | 1.411 (6) |
C11—C12 | 1.521 (5) | CB5—CB10 | 1.513 (6) |
C12—C46 | 1.514 (6) | CB6—CB7 | 1.390 (6) |
C12—C47 | 1.541 (8) | CB6—CB11 | 1.507 (7) |
C12—C13 | 1.544 (5) | CB7—CB8 | 1.387 (6) |
C13—C14 | 1.530 (5) | CB7—H7B | 0.9300 |
C13—C48 | 1.534 (7) | CB8—CB9 | 1.396 (5) |
C13—H13 | 0.9800 | CB10—H10A | 0.9600 |
C14—C15 | 1.371 (5) | CB10—H10B | 0.9600 |
C14—N23 | 1.392 (5) | CB10—H10C | 0.9600 |
C15—C16 | 1.430 (5) | CB11—H11A | 0.9600 |
C15—C53 | 1.524 (5) | CB11—H11B | 0.9600 |
C16—N24 | 1.311 (5) | CB11—H11C | 0.9600 |
C16—C17 | 1.555 (5) | CR1—OR6 | 1.413 (5) |
C17—C54 | 1.544 (6) | CR1—CR2 | 1.530 (5) |
C17—C55 | 1.546 (5) | CR1—H1R | 0.9800 |
C17—C18 | 1.564 (5) | CR2—OR7 | 1.404 (4) |
C18—C19 | 1.532 (5) | CR2—CR3 | 1.527 (5) |
C18—C60 | 1.534 (5) | CR2—H2R | 0.9800 |
C18—H18 | 0.9800 | CR3—OP2 | 1.433 (4) |
C19—N24 | 1.483 (4) | CR3—CR4 | 1.516 (6) |
C19—H19 | 0.9800 | CR3—H3R | 0.9800 |
C20—H20A | 0.9600 | CR4—OR6 | 1.445 (5) |
C20—H20B | 0.9600 | CR4—CR5 | 1.539 (6) |
C20—H20C | 0.9600 | CR4—H4R | 0.9800 |
C25—H25A | 0.9600 | CR5—OR8 | 1.427 (7) |
C25—H25B | 0.9600 | CR5—H5R1 | 0.9700 |
C25—H25C | 0.9600 | CR5—H5R2 | 0.9700 |
C26—C27 | 1.537 (6) | OR7—H7R | 0.8200 |
C26—H26A | 0.9700 | OR8—H8R | 0.8200 |
C26—H26B | 0.9700 | P1—OP4 | 1.477 (4) |
C27—O28 | 1.121 (9) | P1—OP5 | 1.484 (3) |
C27—N29 | 1.280 (9) | P1—OP3 | 1.578 (3) |
N29—H29A | 0.8600 | P1—OP2 | 1.591 (3) |
N29—H29B | 0.8600 | OP3—CPR2 | 1.449 (5) |
C30—C31 | 1.522 (6) | OP5—H5W1 | 2.3094 |
C30—H30A | 0.9700 | CPR1—CPR2 | 1.513 (6) |
C30—H30B | 0.9700 | CPR1—H1P1 | 0.9700 |
C31—C32 | 1.514 (8) | CPR1—H1P2 | 0.9700 |
C31—H31A | 0.9700 | CPR2—CPR3 | 1.516 (5) |
C31—H31B | 0.9700 | CPR2—H2PR | 0.9800 |
C32—N34 | 1.254 (7) | CPR3—H3P1 | 0.9600 |
C32—O33 | 1.308 (7) | CPR3—H3P2 | 0.9600 |
N34—H34A | 0.8600 | CPR3—H3P3 | 0.9600 |
N34—H34B | 0.8600 | C1AX—S2AX | 0.921 (10) |
C35—H35A | 0.9600 | C1AX—N1AX | 1.150 (14) |
C35—H35B | 0.9600 | C1AX—S1AX | 1.666 (11) |
C35—H35C | 0.9600 | S1AX—C9AC | 1.54 (4) |
C36—H36A | 0.9600 | S1AX—C7AC | 2.16 (2) |
C36—H36B | 0.9600 | N1AX—C2AX | 1.799 (16) |
C36—H36C | 0.9600 | S2AX—C2AX | 1.657 (14) |
C37—C38 | 1.510 (6) | N2AX—C2AX | 1.190 (18) |
C37—H37A | 0.9700 | N2AX—C5AC | 1.37 (3) |
C37—H37B | 0.9700 | O1AC—C1AC | 1.246 (12) |
C38—O39 | 1.225 (5) | C1AC—C3AC | 1.398 (15) |
C38—N40 | 1.331 (5) | C1AC—C2AC | 1.459 (17) |
N40—H40A | 0.8600 | C2AC—H2A1 | 0.9602 |
N40—H40B | 0.8600 | C2AC—H2A2 | 0.9602 |
C41—C42 | 1.528 (7) | C2AC—H2A3 | 0.9602 |
C41—H41A | 0.9700 | C3AC—H3A1 | 0.9600 |
C41—H41B | 0.9700 | C3AC—H3A2 | 0.9600 |
C42—C43 | 1.504 (9) | C3AC—H3A3 | 0.9600 |
C42—H42A | 0.9700 | OW1—H1W1 | 0.9352 |
C42—H42B | 0.9700 | OW1—H1W2 | 0.9352 |
C43—O44 | 1.253 (8) | OW2—H2W1 | 0.9352 |
C43—N45 | 1.343 (8) | OW2—H2W2 | 0.9352 |
N45—H45A | 0.8600 | OW3—H3W1 | 0.9352 |
N45—H45B | 0.8600 | OW3—H3W2 | 0.9352 |
C46—H46A | 0.9600 | OW4—H4W1 | 0.9352 |
C46—H46B | 0.9600 | OW4—H4W2 | 0.9352 |
C46—H46C | 0.9600 | OW5—H5W1 | 0.9352 |
C47—H47A | 0.9600 | OW5—H5W2 | 0.9352 |
C47—H47B | 0.9600 | OW6A—H6W1 | 0.9352 |
C47—H47C | 0.9600 | OW6A—H6W2 | 0.9352 |
C48—C49 | 1.541 (6) | OW8—H8W1 | 0.9352 |
C48—H48A | 0.9700 | OW8—H8W2 | 0.9352 |
C48—H48B | 0.9700 | O2AC—C4AC | 1.23 (4) |
C49—C50 | 1.496 (8) | C4AC—C6AC | 1.55 (6) |
C49—H49A | 0.9700 | C4AC—C5AC | 1.49 (4) |
C49—H49B | 0.9700 | O3AC—C7AC | 1.25 (3) |
C50—O51 | 1.229 (7) | C7AC—C9AC | 1.31 (4) |
C50—N52 | 1.332 (7) | C7AC—C8AC | 1.64 (3) |
N52—H52A | 0.8600 | | |
| | | |
N21—Co—N24 | 83.15 (13) | H47A—C47—H47B | 109.5 |
N21—Co—N22 | 90.41 (14) | C12—C47—H47C | 109.4 |
N24—Co—N22 | 172.15 (13) | H47A—C47—H47C | 109.5 |
N21—Co—N23 | 173.05 (13) | H47B—C47—H47C | 109.5 |
N24—Co—N23 | 90.05 (13) | C13—C48—C49 | 117.4 (4) |
N22—Co—N23 | 96.48 (13) | C13—C48—H48A | 108.0 |
N21—Co—N1AX | 87.0 (3) | C49—C48—H48A | 107.8 |
N24—Co—N1AX | 87.2 (3) | C13—C48—H48B | 108.1 |
N22—Co—N1AX | 87.9 (3) | C49—C48—H48B | 108.0 |
N23—Co—N1AX | 94.0 (3) | H48A—C48—H48B | 107.2 |
N21—Co—NB3 | 91.46 (13) | C50—C49—C48 | 113.1 (4) |
N24—Co—NB3 | 95.49 (13) | C50—C49—H49A | 108.9 |
N22—Co—NB3 | 89.14 (13) | C48—C49—H49A | 109.1 |
N23—Co—NB3 | 87.80 (14) | C50—C49—H49B | 108.9 |
N1AX—Co—NB3 | 176.7 (3) | C48—C49—H49B | 109.0 |
N21—Co—S2AX | 91.25 (13) | H49A—C49—H49B | 107.7 |
N24—Co—S2AX | 91.24 (12) | O51—C50—N52 | 124.9 (5) |
N22—Co—S2AX | 84.39 (12) | O51—C50—C49 | 118.6 (5) |
N23—Co—S2AX | 90.28 (14) | N52—C50—C49 | 116.4 (5) |
N1AX—Co—S2AX | 5.5 (3) | C50—N52—H52A | 120.1 |
NB3—Co—S2AX | 173.01 (11) | C50—N52—H52B | 119.9 |
N21—C1—C20 | 110.5 (3) | H52A—N52—H52B | 120.0 |
N21—C1—C19 | 102.2 (3) | C15—C53—H53A | 109.5 |
C20—C1—C19 | 109.5 (3) | C15—C53—H53B | 109.4 |
N21—C1—C2 | 101.2 (3) | H53A—C53—H53B | 109.5 |
C20—C1—C2 | 113.5 (3) | C15—C53—H53C | 109.5 |
C19—C1—C2 | 118.8 (3) | H53A—C53—H53C | 109.5 |
C25—C2—C26 | 110.3 (3) | H53B—C53—H53C | 109.5 |
C25—C2—C3 | 113.1 (3) | C17—C54—H54A | 109.5 |
C26—C2—C3 | 107.5 (3) | C17—C54—H54B | 109.5 |
C25—C2—C1 | 114.5 (3) | H54A—C54—H54B | 109.5 |
C26—C2—C1 | 109.3 (3) | C17—C54—H54C | 109.5 |
C3—C2—C1 | 101.6 (3) | H54A—C54—H54C | 109.5 |
C4—C3—C30 | 108.7 (3) | H54B—C54—H54C | 109.5 |
C4—C3—C2 | 101.1 (3) | C56—C55—C17 | 115.8 (3) |
C30—C3—C2 | 119.6 (3) | C56—C55—H55A | 108.4 |
C4—C3—H3 | 109.0 | C17—C55—H55A | 108.3 |
C30—C3—H3 | 108.9 | C56—C55—H55B | 108.3 |
C2—C3—H3 | 109.0 | C17—C55—H55B | 108.3 |
N21—C4—C5 | 125.1 (3) | H55A—C55—H55B | 107.4 |
N21—C4—C3 | 111.7 (3) | C55—C56—C57 | 111.2 (3) |
C5—C4—C3 | 123.2 (3) | C55—C56—H56A | 109.4 |
C6—C5—C4 | 120.6 (3) | C57—C56—H56A | 109.4 |
C6—C5—C35 | 122.6 (3) | C55—C56—H56B | 109.4 |
C4—C5—C35 | 116.8 (3) | C57—C56—H56B | 109.4 |
C5—C6—N22 | 124.4 (3) | H56A—C56—H56B | 108.0 |
C5—C6—C7 | 126.6 (3) | O58—C57—N59 | 123.0 (4) |
N22—C6—C7 | 108.9 (3) | O58—C57—C56 | 120.3 (4) |
C36—C7—C6 | 116.2 (3) | N59—C57—C56 | 116.7 (3) |
C36—C7—C8 | 112.7 (3) | C57—N59—CPR1 | 124.0 (3) |
C6—C7—C8 | 100.8 (3) | C57—N59—H59 | 118.1 |
C36—C7—C37 | 111.3 (3) | CPR1—N59—H59 | 117.9 |
C6—C7—C37 | 105.2 (3) | C61—C60—C18 | 114.2 (3) |
C8—C7—C37 | 110.0 (3) | C61—C60—H60A | 108.8 |
C9—C8—C41 | 111.4 (3) | C18—C60—H60A | 108.8 |
C9—C8—C7 | 101.3 (3) | C61—C60—H60B | 108.7 |
C41—C8—C7 | 113.7 (3) | C18—C60—H60B | 108.6 |
C9—C8—H8 | 110.0 | H60A—C60—H60B | 107.6 |
C41—C8—H8 | 110.0 | O62—C61—N63 | 124.4 (4) |
C7—C8—H8 | 110.1 | O62—C61—C60 | 120.0 (4) |
N22—C9—C10 | 125.8 (3) | N63—C61—C60 | 115.5 (4) |
N22—C9—C8 | 110.4 (3) | C61—N63—H63A | 120.1 |
C10—C9—C8 | 123.7 (3) | C61—N63—H63B | 119.9 |
C9—C10—C11 | 125.7 (3) | H63A—N63—H63B | 120.0 |
C9—C10—H10 | 117.2 | CB2—NB1—CB8 | 107.5 (3) |
C11—C10—H10 | 117.1 | CB2—NB1—CR1 | 124.6 (3) |
N23—C11—C10 | 125.2 (3) | CB8—NB1—CR1 | 125.4 (3) |
N23—C11—C12 | 111.1 (3) | NB3—CB2—NB1 | 112.2 (3) |
C10—C11—C12 | 123.6 (3) | NB3—CB2—H2B | 124.0 |
C46—C12—C11 | 113.1 (4) | NB1—CB2—H2B | 123.9 |
C46—C12—C47 | 109.4 (4) | CB2—NB3—CB9 | 106.0 (3) |
C11—C12—C47 | 107.0 (4) | CB2—NB3—Co | 121.8 (3) |
C46—C12—C13 | 116.9 (4) | CB9—NB3—Co | 132.2 (2) |
C11—C12—C13 | 100.7 (3) | CB5—CB4—CB9 | 119.3 (4) |
C47—C12—C13 | 109.1 (4) | CB5—CB4—H4B | 120.3 |
C14—C13—C48 | 107.2 (3) | CB9—CB4—H4B | 120.3 |
C14—C13—C12 | 102.0 (3) | CB4—CB5—CB6 | 121.1 (4) |
C48—C13—C12 | 117.8 (4) | CB4—CB5—CB10 | 118.7 (4) |
C14—C13—H13 | 109.7 | CB6—CB5—CB10 | 120.2 (4) |
C48—C13—H13 | 109.8 | CB7—CB6—CB5 | 120.1 (4) |
C12—C13—H13 | 109.8 | CB7—CB6—CB11 | 119.7 (4) |
C15—C14—N23 | 126.7 (3) | CB5—CB6—CB11 | 120.2 (4) |
C15—C14—C13 | 124.8 (3) | CB8—CB7—CB6 | 117.9 (4) |
N23—C14—C13 | 108.3 (3) | CB8—CB7—H7B | 121.1 |
C14—C15—C16 | 121.2 (3) | CB6—CB7—H7B | 121.0 |
C14—C15—C53 | 118.4 (3) | CB7—CB8—CB9 | 122.8 (3) |
C16—C15—C53 | 120.3 (3) | CB7—CB8—NB1 | 131.5 (3) |
N24—C16—C15 | 122.9 (3) | CB9—CB8—NB1 | 105.7 (3) |
N24—C16—C17 | 110.5 (3) | CB8—CB9—CB4 | 118.8 (3) |
C15—C16—C17 | 126.5 (3) | CB8—CB9—NB3 | 108.5 (3) |
C54—C17—C55 | 109.0 (3) | CB4—CB9—NB3 | 132.7 (3) |
C54—C17—C16 | 106.6 (3) | CB5—CB10—H10A | 109.5 |
C55—C17—C16 | 117.1 (3) | CB5—CB10—H10B | 109.4 |
C54—C17—C18 | 111.7 (3) | H10A—CB10—H10B | 109.5 |
C55—C17—C18 | 111.8 (3) | CB5—CB10—H10C | 109.5 |
C16—C17—C18 | 100.4 (3) | H10A—CB10—H10C | 109.5 |
C19—C18—C60 | 114.2 (3) | H10B—CB10—H10C | 109.5 |
C19—C18—C17 | 102.3 (3) | CB6—CB11—H11A | 109.6 |
C60—C18—C17 | 116.7 (3) | CB6—CB11—H11B | 109.3 |
C19—C18—H18 | 107.7 | H11A—CB11—H11B | 109.5 |
C60—C18—H18 | 107.7 | CB6—CB11—H11C | 109.5 |
C17—C18—H18 | 107.7 | H11A—CB11—H11C | 109.5 |
N24—C19—C18 | 102.5 (3) | H11B—CB11—H11C | 109.5 |
N24—C19—C1 | 106.5 (3) | OR6—CR1—NB1 | 107.0 (3) |
C18—C19—C1 | 122.0 (3) | OR6—CR1—CR2 | 107.0 (3) |
N24—C19—H19 | 108.4 | NB1—CR1—CR2 | 112.9 (3) |
C18—C19—H19 | 108.4 | OR6—CR1—H1R | 109.9 |
C1—C19—H19 | 108.3 | NB1—CR1—H1R | 110.0 |
C1—C20—H20A | 109.4 | CR2—CR1—H1R | 110.0 |
C1—C20—H20B | 109.5 | OR7—CR2—CR3 | 112.3 (3) |
H20A—C20—H20B | 109.5 | OR7—CR2—CR1 | 109.1 (3) |
C1—C20—H20C | 109.5 | CR3—CR2—CR1 | 99.4 (3) |
H20A—C20—H20C | 109.5 | OR7—CR2—H2R | 111.8 |
H20B—C20—H20C | 109.5 | CR3—CR2—H2R | 111.8 |
C4—N21—C1 | 113.2 (3) | CR1—CR2—H2R | 111.8 |
C4—N21—Co | 129.5 (3) | OP2—CR3—CR4 | 111.4 (3) |
C1—N21—Co | 116.9 (2) | OP2—CR3—CR2 | 112.2 (3) |
C9—N22—C6 | 110.4 (3) | CR4—CR3—CR2 | 104.9 (3) |
C9—N22—Co | 122.7 (2) | OP2—CR3—H3R | 109.4 |
C6—N22—Co | 126.1 (2) | CR4—CR3—H3R | 109.4 |
C11—N23—C14 | 110.5 (3) | CR2—CR3—H3R | 109.4 |
C11—N23—Co | 123.3 (3) | OR6—CR4—CR3 | 106.4 (3) |
C14—N23—Co | 126.2 (2) | OR6—CR4—CR5 | 107.3 (4) |
C16—N24—C19 | 111.8 (3) | CR3—CR4—CR5 | 113.3 (4) |
C16—N24—Co | 132.6 (2) | OR6—CR4—H4R | 109.9 |
C19—N24—Co | 114.1 (2) | CR3—CR4—H4R | 109.9 |
C2—C25—H25A | 109.5 | CR5—CR4—H4R | 110.0 |
C2—C25—H25B | 109.5 | OR8—CR5—CR4 | 111.8 (4) |
H25A—C25—H25B | 109.5 | OR8—CR5—H5R1 | 109.3 |
C2—C25—H25C | 109.4 | CR4—CR5—H5R1 | 109.2 |
H25A—C25—H25C | 109.5 | OR8—CR5—H5R2 | 109.3 |
H25B—C25—H25C | 109.5 | CR4—CR5—H5R2 | 109.2 |
C27—C26—C2 | 115.0 (4) | H5R1—CR5—H5R2 | 107.9 |
C27—C26—H26A | 108.5 | CR1—OR6—CR4 | 108.8 (3) |
C2—C26—H26A | 108.5 | CR2—OR7—H7R | 109.5 |
C27—C26—H26B | 108.4 | CR5—OR8—H8R | 109.4 |
C2—C26—H26B | 108.6 | OP4—P1—OP5 | 115.4 (2) |
H26A—C26—H26B | 107.5 | OP4—P1—OP3 | 106.63 (17) |
O28—C27—N29 | 117.6 (6) | OP5—P1—OP3 | 112.73 (17) |
O28—C27—C26 | 125.1 (6) | OP4—P1—OP2 | 111.3 (2) |
N29—C27—C26 | 117.3 (5) | OP5—P1—OP2 | 109.43 (18) |
C27—N29—H29A | 120.0 | OP3—P1—OP2 | 100.37 (16) |
C27—N29—H29B | 120.0 | CR3—OP2—P1 | 119.7 (2) |
H29A—N29—H29B | 120.0 | CPR2—OP3—P1 | 121.3 (2) |
C31—C30—C3 | 115.2 (4) | P1—OP5—H5W1 | 107.3 |
C31—C30—H30A | 108.5 | N59—CPR1—CPR2 | 112.8 (3) |
C3—C30—H30A | 108.6 | N59—CPR1—H1P1 | 109.1 |
C31—C30—H30B | 108.3 | CPR2—CPR1—H1P1 | 109.0 |
C3—C30—H30B | 108.5 | N59—CPR1—H1P2 | 109.0 |
H30A—C30—H30B | 107.5 | CPR2—CPR1—H1P2 | 109.0 |
C32—C31—C30 | 110.1 (4) | H1P1—CPR1—H1P2 | 107.8 |
C32—C31—H31A | 109.8 | OP3—CPR2—CPR3 | 107.4 (4) |
C30—C31—H31A | 109.7 | OP3—CPR2—CPR1 | 107.1 (3) |
C32—C31—H31B | 109.7 | CPR3—CPR2—CPR1 | 111.7 (3) |
C30—C31—H31B | 109.5 | OP3—CPR2—H2PR | 110.1 |
H31A—C31—H31B | 108.2 | CPR3—CPR2—H2PR | 110.2 |
N34—C32—O33 | 120.8 (5) | CPR1—CPR2—H2PR | 110.2 |
N34—C32—C31 | 122.3 (5) | CPR2—CPR3—H3P1 | 109.5 |
O33—C32—C31 | 116.9 (4) | CPR2—CPR3—H3P2 | 109.5 |
C32—N34—H34A | 120.0 | H3P1—CPR3—H3P2 | 109.5 |
C32—N34—H34B | 120.0 | CPR2—CPR3—H3P3 | 109.4 |
H34A—N34—H34B | 120.0 | H3P1—CPR3—H3P3 | 109.5 |
C5—C35—H35A | 109.5 | H3P2—CPR3—H3P3 | 109.5 |
C5—C35—H35B | 109.4 | S2AX—C1AX—N1AX | 16.0 (6) |
H35A—C35—H35B | 109.5 | S2AX—C1AX—S1AX | 164.9 (10) |
C5—C35—H35C | 109.5 | N1AX—C1AX—S1AX | 179.0 (10) |
H35A—C35—H35C | 109.5 | C9AC—S1AX—C1AX | 140.8 (15) |
H35B—C35—H35C | 109.5 | C9AC—S1AX—C7AC | 37.0 (15) |
C7—C36—H36A | 109.4 | C1AX—S1AX—C7AC | 135.2 (7) |
C7—C36—H36B | 109.5 | C1AX—N1AX—C2AX | 89.0 (9) |
H36A—C36—H36B | 109.5 | C1AX—N1AX—Co | 153.9 (8) |
C7—C36—H36C | 109.5 | C2AX—N1AX—Co | 116.7 (7) |
H36A—C36—H36C | 109.5 | C1AX—S2AX—C2AX | 107.0 (8) |
H36B—C36—H36C | 109.5 | C1AX—S2AX—Co | 140.5 (7) |
C38—C37—C7 | 111.2 (3) | C2AX—S2AX—Co | 108.3 (5) |
C38—C37—H37A | 109.5 | C2AX—N2AX—C5AC | 172.4 (18) |
C7—C37—H37A | 109.4 | N2AX—C2AX—S2AX | 177.2 (13) |
C38—C37—H37B | 109.4 | N2AX—C2AX—N1AX | 171.4 (13) |
C7—C37—H37B | 109.4 | S2AX—C2AX—N1AX | 11.3 (3) |
H37A—C37—H37B | 108.0 | O1AC—C1AC—C3AC | 123.8 (10) |
O39—C38—N40 | 123.1 (4) | O1AC—C1AC—C2AC | 120.7 (11) |
O39—C38—C37 | 119.8 (4) | C3AC—C1AC—C2AC | 115.5 (11) |
N40—C38—C37 | 117.1 (4) | C1AC—C2AC—H2A1 | 110.1 |
C38—N40—H40A | 119.9 | C1AC—C2AC—H2A2 | 109.4 |
C38—N40—H40B | 120.1 | H2A1—C2AC—H2A2 | 109.5 |
H40A—N40—H40B | 120.0 | C1AC—C2AC—H2A3 | 109.0 |
C42—C41—C8 | 113.7 (4) | H2A1—C2AC—H2A3 | 109.4 |
C42—C41—H41A | 108.8 | H2A2—C2AC—H2A3 | 109.5 |
C8—C41—H41A | 108.8 | C1AC—C3AC—H3A1 | 109.9 |
C42—C41—H41B | 108.9 | C1AC—C3AC—H3A2 | 109.3 |
C8—C41—H41B | 108.8 | H3A1—C3AC—H3A2 | 109.5 |
H41A—C41—H41B | 107.7 | C1AC—C3AC—H3A3 | 109.3 |
C43—C42—C41 | 112.1 (5) | H3A1—C3AC—H3A3 | 109.5 |
C43—C42—H42A | 109.4 | H3A2—C3AC—H3A3 | 109.5 |
C41—C42—H42A | 109.1 | H1W1—OW1—H1W2 | 109.1 |
C43—C42—H42B | 109.1 | H2W1—OW2—H2W2 | 109.1 |
C41—C42—H42B | 109.2 | H3W1—OW3—H3W2 | 109.1 |
H42A—C42—H42B | 107.9 | H4W1—OW4—H4W2 | 109.1 |
O44—C43—N45 | 122.0 (6) | H5W1—OW5—H5W2 | 109.1 |
O44—C43—C42 | 122.9 (5) | H6W1—OW6A—H6W2 | 109.1 |
N45—C43—C42 | 115.0 (6) | H8W1—OW8—H8W2 | 109.1 |
C43—N45—H45A | 119.9 | O2AC—C4AC—C6AC | 123 (3) |
C43—N45—H45B | 120.1 | O2AC—C4AC—C5AC | 113 (3) |
H45A—N45—H45B | 120.0 | C6AC—C4AC—C5AC | 123 (3) |
C12—C46—H46A | 109.5 | N2AX—C5AC—C4AC | 155 (3) |
C12—C46—H46B | 109.5 | O3AC—C7AC—C9AC | 129 (3) |
H46A—C46—H46B | 109.5 | O3AC—C7AC—C8AC | 121.1 (19) |
C12—C46—H46C | 109.4 | C9AC—C7AC—C8AC | 110 (2) |
H46A—C46—H46C | 109.5 | O3AC—C7AC—S1AX | 89.4 (14) |
H46B—C46—H46C | 109.5 | C9AC—C7AC—S1AX | 45.0 (19) |
C12—C47—H47A | 109.5 | C8AC—C7AC—S1AX | 143.7 (16) |
C12—C47—H47B | 109.5 | C7AC—C9AC—S1AX | 98 (3) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N29—H29A···O44i | 0.86 | 2.14 | 2.995 (8) | 173 |
N29—H29B···OW8i | 0.86 | 2.25 | 3.078 (15) | 160 |
N34—H34A···OW12ii | 0.86 | 1.99 | 2.807 (12) | 159 |
N34—H34B···OW6A | 0.86 | 2.05 | 2.777 (7) | 142 |
N40—H40A···OP4iii | 0.86 | 2.10 | 2.954 (5) | 171 |
N40—H40B···OW5iii | 0.86 | 2.17 | 2.908 (7) | 144 |
N45—H45A···O2ACiv | 0.86 | 2.37 | 2.89 (4) | 119 |
N45—H45B···O1ACiv | 0.86 | 2.14 | 3.000 (11) | 174 |
N52—H52A···O28v | 0.86 | 2.10 | 2.836 (8) | 144 |
N52—H52B···OW1vi | 0.86 | 2.05 | 2.885 (8) | 165 |
N59—H59···OW4 | 0.86 | 2.06 | 2.911 (6) | 172 |
N63—H63A···O51vii | 0.86 | 2.15 | 2.962 (6) | 158 |
N63—H63B···OW6Ai | 0.86 | 1.96 | 2.807 (8) | 170 |
OR7—H7R···OW3 | 0.82 | 1.94 | 2.758 (5) | 176 |
OR8—H8R···OW12 | 0.82 | 2.03 | 2.811 (12) | 159 |
OW1—H1W2···O58viii | 0.94 | 2.04 | 2.809 (7) | 138 |
OW2—H2W1···O39ix | 0.94 | 1.78 | 2.670 (6) | 159 |
OW2—H2W2···OP4 | 0.94 | 1.83 | 2.685 (6) | 152 |
OW3—H3W1···OP5viii | 0.94 | 1.83 | 2.729 (6) | 160 |
OW3—H3W2···OW2 | 0.94 | 1.87 | 2.778 (7) | 163 |
OW4—H4W1···OW3 | 0.94 | 1.89 | 2.820 (6) | 177 |
OW4—H4W2···O62 | 0.94 | 2.06 | 2.900 (6) | 148 |
OW5—H5W1···N40ix | 0.94 | 2.10 | 2.908 (7) | 144 |
OW6A—H6W2···OW8 | 0.94 | 2.17 | 2.741 (11) | 119 |
Symmetry codes: (i) −x, y+1/2, −z+1/2; (ii) x−1, y, z; (iii) −x+1/2, −y, z−1/2; (iv) −x+1, y−1/2, −z+1/2; (v) x+1, y, z; (vi) x+1/2, −y+1/2, −z+1; (vii) −x+1, y+1/2, −z+1/2; (viii) x−1/2, −y+1/2, −z+1; (ix) −x+1/2, −y, z+1/2. |
Crystal data top
(C63H88CoN14O14PSe)·(C3H6O)·11(H2O) | Dx = 1.266 Mg m−3 |
Mr = 1690.59 | Synchrotron radiation, λ = 0.71000 Å |
Orthorhombic, p212121 | Cell parameters from three frames with I>20sigma(I) reflections |
a = 15.660 (15) Å | θ = not available–not available° |
b = 22.70 (3) Å | µ = 0.70 mm−1 |
c = 24.96 (3) Å | T = 100 K |
V = 8872 (17) Å3 | Prism, red |
Z = 4 | 0.4 × 0.3 × 0.2 mm |
F(000) = 3576 | |
Data collection top
Area detector MAR345 Image Plate diffractometer | 14415 reflections with I > 2σ(I) |
Radiation source: Elettra synchrotron - Trieste, Italy | Rint = 0.040 |
Si111 monochromator | θmax = 26.0°, θmin = 4.5° |
60 frames rotaton 3=B0 phi scans | h = −19→19 |
17155 measured reflections | k = −28→28 |
16620 independent reflections | l = −30→30 |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.088 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.256 | w = 1/[σ2(Fo2) + (0.191P)2 + 6.1134P] where P = (Fo2 + 2Fc2)/3 |
S = 1.04 | (Δ/σ)max = 3.937 |
16620 reflections | Δρmax = 0.87 e Å−3 |
1026 parameters | Δρmin = −2.12 e Å−3 |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.036 (14) |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F2, conventional
R-factors R are based on F, with F set to zero for
negative F2. The threshold expression of F2 >
σ(F2) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F2 are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Co1 | 0.26992 (4) | 0.09176 (3) | 0.24147 (3) | 0.02367 (17) | |
C1 | 0.1525 (3) | 0.1791 (2) | 0.2841 (2) | 0.0267 (10) | |
C2 | 0.0558 (3) | 0.1934 (3) | 0.2729 (2) | 0.0319 (11) | |
C3 | 0.0149 (3) | 0.1309 (3) | 0.2767 (2) | 0.0319 (11) | |
H3 | −0.0345 | 0.1287 | 0.2514 | 0.038* | |
C4 | 0.0856 (3) | 0.0926 (3) | 0.2560 (2) | 0.0305 (10) | |
C5 | 0.0738 (3) | 0.0344 (3) | 0.2332 (2) | 0.0308 (11) | |
C6 | 0.1412 (4) | −0.0026 (3) | 0.2253 (2) | 0.0313 (11) | |
C7 | 0.1369 (4) | −0.0669 (3) | 0.2050 (2) | 0.0315 (11) | |
C8 | 0.2271 (4) | −0.0899 (2) | 0.2221 (2) | 0.0328 (11) | |
H8 | 0.2502 | −0.1171 | 0.1941 | 0.039* | |
C9 | 0.2785 (3) | −0.0340 (2) | 0.2232 (2) | 0.0283 (10) | |
C10 | 0.3659 (4) | −0.0314 (2) | 0.2129 (2) | 0.0322 (11) | |
H10 | 0.3947 | −0.0676 | 0.2069 | 0.039* | |
C11 | 0.4147 (4) | 0.0204 (2) | 0.2109 (2) | 0.0309 (11) | |
C12 | 0.5053 (4) | 0.0218 (3) | 0.1904 (3) | 0.0374 (13) | |
C13 | 0.5371 (4) | 0.0806 (3) | 0.2144 (3) | 0.0364 (13) | |
H13 | 0.5747 | 0.1014 | 0.1881 | 0.044* | |
C14 | 0.4533 (3) | 0.1143 (2) | 0.2212 (2) | 0.0281 (10) | |
C15 | 0.4483 (3) | 0.1743 (2) | 0.2279 (2) | 0.0289 (11) | |
C16 | 0.3676 (3) | 0.2024 (2) | 0.2408 (2) | 0.0261 (10) | |
C17 | 0.3507 (3) | 0.2695 (2) | 0.2433 (2) | 0.0290 (10) | |
C18 | 0.2615 (4) | 0.2703 (2) | 0.2702 (2) | 0.0296 (10) | |
H18 | 0.2704 | 0.2667 | 0.3098 | 0.035* | |
C19 | 0.2216 (3) | 0.2126 (2) | 0.2507 (2) | 0.0285 (10) | |
H19 | 0.1994 | 0.2187 | 0.2135 | 0.034* | |
C20 | 0.1764 (4) | 0.1807 (2) | 0.3433 (2) | 0.0293 (11) | |
H20A | 0.1628 | 0.2196 | 0.3581 | 0.044* | |
H20B | 0.2377 | 0.1731 | 0.3472 | 0.044* | |
H20C | 0.1441 | 0.1505 | 0.3626 | 0.044* | |
N21 | 0.1601 (3) | 0.11779 (18) | 0.26199 (17) | 0.0244 (8) | |
N22 | 0.2274 (3) | 0.0134 (2) | 0.23180 (16) | 0.0278 (9) | |
N23 | 0.3859 (3) | 0.07476 (19) | 0.22308 (18) | 0.0268 (9) | |
N24 | 0.2979 (3) | 0.1728 (2) | 0.24804 (17) | 0.0267 (9) | |
C25 | 0.0145 (4) | 0.2377 (3) | 0.3112 (3) | 0.0423 (14) | |
H25A | −0.0461 | 0.2419 | 0.3023 | 0.064* | |
H25B | 0.0429 | 0.2760 | 0.3076 | 0.064* | |
H25C | 0.0203 | 0.2236 | 0.3481 | 0.064* | |
C26 | 0.0458 (4) | 0.2149 (3) | 0.2130 (3) | 0.0389 (13) | |
H26A | 0.0757 | 0.2531 | 0.2091 | 0.047* | |
H26B | 0.0745 | 0.1862 | 0.1892 | 0.047* | |
C27 | −0.0465 (4) | 0.2225 (4) | 0.1941 (3) | 0.0552 (19) | |
O28 | −0.0972 (5) | 0.1852 (7) | 0.1937 (7) | 0.226 (10) | |
N29 | −0.0654 (5) | 0.2737 (3) | 0.1736 (4) | 0.074 (2) | |
H29A | −0.1163 | 0.2798 | 0.1597 | 0.089* | |
H29B | −0.0273 | 0.3022 | 0.1737 | 0.089* | |
C30 | −0.0131 (3) | 0.1066 (3) | 0.3320 (3) | 0.0388 (14) | |
H30A | 0.0012 | 0.0642 | 0.3337 | 0.047* | |
H30B | 0.0204 | 0.1269 | 0.3602 | 0.047* | |
C31 | −0.1070 (4) | 0.1139 (4) | 0.3445 (3) | 0.0525 (18) | |
H31A | −0.1417 | 0.0971 | 0.3151 | 0.063* | |
H31B | −0.1210 | 0.1563 | 0.3476 | 0.063* | |
C32 | −0.1279 (4) | 0.0823 (3) | 0.3974 (3) | 0.0480 (16) | |
O33 | −0.1131 (4) | 0.1110 (3) | 0.4420 (3) | 0.0654 (15) | |
N34 | −0.1580 (4) | 0.0308 (3) | 0.3986 (3) | 0.0537 (16) | |
H34A | −0.1693 | 0.0139 | 0.4295 | 0.064* | |
H34B | −0.1678 | 0.0118 | 0.3685 | 0.064* | |
C35 | −0.0173 (4) | 0.0172 (3) | 0.2197 (3) | 0.0396 (13) | |
H35A | −0.0540 | 0.0522 | 0.2214 | 0.059* | |
H35B | −0.0375 | −0.0122 | 0.2455 | 0.059* | |
H35C | −0.0193 | 0.0006 | 0.1835 | 0.059* | |
C36 | 0.0641 (4) | −0.1049 (3) | 0.2274 (2) | 0.0349 (12) | |
H36A | 0.0797 | −0.1466 | 0.2247 | 0.052* | |
H36B | 0.0119 | −0.0977 | 0.2068 | 0.052* | |
H36C | 0.0543 | −0.0948 | 0.2651 | 0.052* | |
C37 | 0.1326 (4) | −0.0627 (3) | 0.1426 (2) | 0.0378 (13) | |
H37A | 0.0791 | −0.0424 | 0.1320 | 0.045* | |
H37B | 0.1812 | −0.0388 | 0.1294 | 0.045* | |
C38 | 0.1354 (4) | −0.1228 (3) | 0.1167 (2) | 0.0366 (13) | |
O39 | 0.2036 (3) | −0.1468 (3) | 0.1088 (2) | 0.0594 (15) | |
N40 | 0.0620 (4) | −0.1470 (2) | 0.1025 (2) | 0.0404 (11) | |
H40A | 0.0613 | −0.1817 | 0.0868 | 0.049* | |
H40B | 0.0137 | −0.1283 | 0.1088 | 0.049* | |
C41 | 0.2282 (4) | −0.1204 (2) | 0.2769 (3) | 0.0372 (12) | |
H41A | 0.2023 | −0.0934 | 0.3035 | 0.045* | |
H41B | 0.1916 | −0.1559 | 0.2749 | 0.045* | |
C42 | 0.3145 (5) | −0.1385 (3) | 0.2968 (3) | 0.0489 (16) | |
H42A | 0.3438 | −0.1609 | 0.2682 | 0.059* | |
H42B | 0.3486 | −0.1026 | 0.3039 | 0.059* | |
C43 | 0.3128 (6) | −0.1748 (4) | 0.3462 (4) | 0.071 (3) | |
O44 | 0.2504 (5) | −0.2073 (4) | 0.3564 (3) | 0.107 (3) | |
N45 | 0.3831 (5) | −0.1750 (4) | 0.3756 (4) | 0.084 (3) | |
H45A | 0.3871 | −0.1986 | 0.4034 | 0.101* | |
H45B | 0.4258 | −0.1516 | 0.3672 | 0.101* | |
C46 | 0.5563 (4) | −0.0334 (3) | 0.2036 (3) | 0.0461 (16) | |
H46A | 0.6084 | −0.0342 | 0.1818 | 0.069* | |
H46B | 0.5218 | −0.0683 | 0.1957 | 0.069* | |
H46C | 0.5716 | −0.0331 | 0.2417 | 0.069* | |
C47 | 0.4993 (5) | 0.0294 (3) | 0.1284 (3) | 0.0493 (17) | |
H47A | 0.4690 | 0.0661 | 0.1201 | 0.074* | |
H47B | 0.4681 | −0.0040 | 0.1130 | 0.074* | |
H47C | 0.5569 | 0.0309 | 0.1131 | 0.074* | |
C48 | 0.5803 (4) | 0.0784 (3) | 0.2692 (3) | 0.0379 (13) | |
H48A | 0.5460 | 0.0523 | 0.2926 | 0.045* | |
H48B | 0.5781 | 0.1184 | 0.2849 | 0.045* | |
C49 | 0.6744 (4) | 0.0569 (3) | 0.2713 (3) | 0.0435 (15) | |
H49A | 0.6986 | 0.0667 | 0.3068 | 0.052* | |
H49B | 0.6753 | 0.0135 | 0.2675 | 0.052* | |
C50 | 0.7297 (4) | 0.0835 (3) | 0.2287 (3) | 0.0522 (17) | |
O51 | 0.7588 (3) | 0.0537 (3) | 0.1916 (3) | 0.0635 (15) | |
N52 | 0.7433 (4) | 0.1419 (3) | 0.2337 (3) | 0.0566 (16) | |
H52A | 0.7743 | 0.1607 | 0.2098 | 0.068* | |
H52B | 0.7212 | 0.1612 | 0.2610 | 0.068* | |
C53 | 0.5278 (4) | 0.2113 (3) | 0.2215 (3) | 0.0354 (12) | |
H53A | 0.5453 | 0.2266 | 0.2566 | 0.053* | |
H53B | 0.5158 | 0.2443 | 0.1973 | 0.053* | |
H53C | 0.5738 | 0.1871 | 0.2066 | 0.053* | |
C54 | 0.3467 (5) | 0.2909 (3) | 0.1837 (2) | 0.0407 (14) | |
H54A | 0.3299 | 0.3325 | 0.1828 | 0.061* | |
H54B | 0.3048 | 0.2674 | 0.1640 | 0.061* | |
H54C | 0.4030 | 0.2864 | 0.1671 | 0.061* | |
C55 | 0.4160 (3) | 0.3076 (2) | 0.2736 (2) | 0.0285 (10) | |
H55A | 0.4688 | 0.3098 | 0.2518 | 0.034* | |
H55B | 0.3929 | 0.3481 | 0.2764 | 0.034* | |
C56 | 0.4403 (4) | 0.2866 (2) | 0.3300 (2) | 0.0312 (11) | |
H56A | 0.3928 | 0.2951 | 0.3550 | 0.037* | |
H56B | 0.4494 | 0.2434 | 0.3295 | 0.037* | |
C57 | 0.5208 (4) | 0.3168 (3) | 0.3497 (2) | 0.0333 (12) | |
O58 | 0.5888 (3) | 0.3111 (2) | 0.3254 (2) | 0.0468 (11) | |
N59 | 0.5136 (3) | 0.3491 (2) | 0.3944 (2) | 0.0312 (10) | |
H59 | 0.4626 | 0.3532 | 0.4087 | 0.037* | |
C60 | 0.2055 (4) | 0.3254 (2) | 0.2604 (3) | 0.0364 (12) | |
H60A | 0.2107 | 0.3371 | 0.2223 | 0.044* | |
H60B | 0.1450 | 0.3149 | 0.2670 | 0.044* | |
C61 | 0.2281 (4) | 0.3772 (2) | 0.2948 (2) | 0.0343 (11) | |
O62 | 0.2561 (3) | 0.3707 (2) | 0.34094 (17) | 0.0403 (10) | |
N63 | 0.2104 (3) | 0.4300 (2) | 0.2731 (3) | 0.0438 (13) | |
H63A | 0.2185 | 0.4623 | 0.2919 | 0.053* | |
H63B | 0.1907 | 0.4322 | 0.2401 | 0.053* | |
NB1 | 0.3827 (3) | 0.0650 (2) | 0.39084 (18) | 0.0276 (9) | |
CB2 | 0.3716 (3) | 0.0889 (2) | 0.3412 (2) | 0.0243 (9) | |
H2B | 0.4109 | 0.1153 | 0.3250 | 0.029* | |
NB3 | 0.2991 (3) | 0.07104 (18) | 0.31804 (17) | 0.0235 (8) | |
CB4 | 0.1801 (3) | 0.0081 (2) | 0.3576 (2) | 0.0283 (10) | |
H4B | 0.1432 | 0.0108 | 0.3274 | 0.034* | |
CB5 | 0.1553 (4) | −0.0243 (3) | 0.4026 (2) | 0.0343 (12) | |
CB6 | 0.2107 (4) | −0.0289 (3) | 0.4477 (2) | 0.0388 (13) | |
CB7 | 0.2879 (4) | −0.0006 (2) | 0.4479 (2) | 0.0323 (12) | |
H7B | 0.3249 | −0.0031 | 0.4780 | 0.039* | |
CB8 | 0.3109 (3) | 0.0323 (2) | 0.4026 (2) | 0.0258 (10) | |
CB9 | 0.2576 (3) | 0.0357 (2) | 0.3571 (2) | 0.0242 (10) | |
CB10 | 0.0695 (4) | −0.0558 (4) | 0.4040 (3) | 0.0506 (18) | |
H10A | 0.0258 | −0.0291 | 0.4180 | 0.076* | |
H10B | 0.0736 | −0.0906 | 0.4271 | 0.076* | |
H10C | 0.0539 | −0.0681 | 0.3676 | 0.076* | |
CB11 | 0.1834 (6) | −0.0641 (5) | 0.4965 (3) | 0.069 (3) | |
H11A | 0.2088 | −0.1035 | 0.4949 | 0.103* | |
H11B | 0.1210 | −0.0675 | 0.4970 | 0.103* | |
H11C | 0.2027 | −0.0440 | 0.5291 | 0.103* | |
CR1 | 0.4447 (3) | 0.0863 (2) | 0.4292 (2) | 0.0274 (10) | |
H1R | 0.4521 | 0.0567 | 0.4586 | 0.033* | |
CR2 | 0.4213 (3) | 0.1463 (2) | 0.4533 (2) | 0.0274 (10) | |
H2R | 0.3846 | 0.1420 | 0.4858 | 0.033* | |
CR3 | 0.5105 (3) | 0.1683 (2) | 0.4674 (2) | 0.0289 (11) | |
H3R | 0.5275 | 0.1523 | 0.5032 | 0.035* | |
CR4 | 0.5687 (4) | 0.1435 (3) | 0.4247 (3) | 0.0432 (14) | |
H4R | 0.5810 | 0.1741 | 0.3969 | 0.052* | |
CR5 | 0.6532 (4) | 0.1185 (4) | 0.4476 (3) | 0.0504 (17) | |
H5R1 | 0.6877 | 0.1023 | 0.4179 | 0.060* | |
H5R2 | 0.6861 | 0.1509 | 0.4642 | 0.060* | |
OR6 | 0.5242 (2) | 0.0940 (2) | 0.40112 (17) | 0.0357 (9) | |
OR7 | 0.3813 (2) | 0.18059 (17) | 0.41336 (16) | 0.0305 (8) | |
H7R | 0.3563 | 0.2093 | 0.4277 | 0.046* | |
OR8 | 0.6398 (4) | 0.0736 (3) | 0.4864 (2) | 0.0610 (14) | |
H8R | 0.6045 | 0.0854 | 0.5094 | 0.092* | |
P1 | 0.53390 (10) | 0.26468 (6) | 0.52373 (6) | 0.0330 (3) | |
OP2 | 0.5148 (3) | 0.23142 (17) | 0.46870 (17) | 0.0333 (9) | |
OP3 | 0.5489 (3) | 0.32915 (16) | 0.50310 (16) | 0.0317 (8) | |
OP4 | 0.4580 (4) | 0.2673 (2) | 0.5595 (2) | 0.0570 (14) | |
OP5 | 0.6103 (3) | 0.23889 (19) | 0.5493 (2) | 0.0450 (11) | |
CPR1 | 0.5851 (4) | 0.3779 (2) | 0.4206 (2) | 0.0321 (11) | |
H1P1 | 0.5665 | 0.4171 | 0.4336 | 0.039* | |
H1P2 | 0.6312 | 0.3841 | 0.3941 | 0.039* | |
CPR2 | 0.6206 (3) | 0.3427 (3) | 0.4679 (2) | 0.0321 (11) | |
H2PR | 0.6476 | 0.3055 | 0.4548 | 0.038* | |
CPR3 | 0.6844 (4) | 0.3782 (3) | 0.5000 (3) | 0.0424 (14) | |
H3P1 | 0.7324 | 0.3893 | 0.4770 | 0.064* | |
H3P2 | 0.7054 | 0.3544 | 0.5300 | 0.064* | |
H3P3 | 0.6567 | 0.4138 | 0.5139 | 0.064* | |
Se1A | 0.23612 (7) | 0.10271 (5) | 0.14885 (4) | 0.0703 (3) | |
N1A | 0.3729 (14) | 0.1730 (8) | 0.0980 (6) | 0.161 (7) | |
C1A | 0.3181 (9) | 0.1438 (7) | 0.1199 (5) | 0.102 (4) | |
O1AC | 0.4797 (6) | 0.4138 (5) | 0.1548 (5) | 0.121 (3) | |
C1AC | 0.4346 (8) | 0.4330 (5) | 0.1191 (5) | 0.083 (3) | |
C2AC | 0.3478 (10) | 0.4505 (6) | 0.1304 (9) | 0.121 (6) | |
H2A1 | 0.3267 | 0.4288 | 0.1616 | 0.182* | |
H2A2 | 0.3117 | 0.4417 | 0.0993 | 0.182* | |
H2A3 | 0.3460 | 0.4929 | 0.1378 | 0.182* | |
C3AC | 0.4689 (10) | 0.4361 (7) | 0.0641 (7) | 0.111 (4) | |
H3A1 | 0.5314 | 0.4381 | 0.0655 | 0.167* | |
H3A2 | 0.4467 | 0.4712 | 0.0462 | 0.167* | |
H3A3 | 0.4515 | 0.4009 | 0.0442 | 0.167* | |
OW1 | 0.1986 (5) | 0.2891 (4) | 0.6708 (3) | 0.0816 (19) | |
H1W1 | 0.2288 | 0.2964 | 0.6391 | 0.122* | |
H1W2 | 0.1624 | 0.2568 | 0.6655 | 0.122* | |
OW2 | 0.2887 (5) | 0.2583 (3) | 0.5779 (3) | 0.0707 (17) | |
H2W1 | 0.2812 | 0.2178 | 0.5724 | 0.106* | |
H2W2 | 0.3466 | 0.2675 | 0.5741 | 0.106* | |
OW3 | 0.2836 (4) | 0.2643 (2) | 0.4648 (2) | 0.0501 (12) | |
H3W1 | 0.2271 | 0.2517 | 0.4691 | 0.075* | |
H3W2 | 0.2976 | 0.2901 | 0.4927 | 0.075* | |
OW4 | 0.3489 (3) | 0.3778 (3) | 0.4419 (2) | 0.0536 (12) | |
H4W1 | 0.2976 | 0.3592 | 0.4510 | 0.080* | |
H4W2 | 0.3531 | 0.3804 | 0.4046 | 0.080* | |
OW5 | 0.6216 (3) | 0.1284 (2) | 0.5876 (2) | 0.0478 (11) | |
H5W1 | 0.6469 | 0.1264 | 0.6215 | 0.072* | |
H5W2 | 0.6067 | 0.0904 | 0.5765 | 0.072* | |
OW6 | −0.2345 (10) | −0.0113 (5) | 0.4932 (7) | 0.158 (6) | |
H6W3 | −0.1906 | 0.0066 | 0.5127 | 0.237* | |
H6W4 | −0.2779 | 0.0163 | 0.4872 | 0.237* | |
OW6A | −0.1293 (5) | −0.0595 (3) | 0.3269 (3) | 0.0788 (19) | |
H6W1 | −0.0815 | −0.0832 | 0.3330 | 0.118* | |
H6W2 | −0.1771 | −0.0769 | 0.3428 | 0.118* | |
OW8 | −0.1007 (9) | −0.1680 (5) | 0.3758 (5) | 0.131 (4) | |
H8W1 | −0.1445 | −0.1771 | 0.3999 | 0.197* | |
H8W2 | −0.0557 | −0.1502 | 0.3944 | 0.197* | |
OW9 | 0.0474 (9) | 0.0106 (6) | 0.0463 (5) | 0.072 (3)* | 0.50 |
OW10 | −0.2092 (17) | −0.0842 (11) | 0.5852 (10) | 0.135 (7)* | 0.50 |
OW13 | 0.5876 (11) | −0.0376 (7) | 0.5785 (7) | 0.088 (4)* | 0.50 |
OW12 | 0.475 (2) | −0.1100 (14) | 0.5678 (13) | 0.161 (10)* | 0.50 |
OW11 | 0.1133 (18) | 0.1011 (12) | 0.0796 (10) | 0.069 (6)* | 0.25 |
OW61 | 0.160 (2) | 0.2457 (17) | 0.0823 (15) | 0.102 (10)* | 0.25 |
OW91 | 0.0063 (12) | 0.0513 (9) | 0.0602 (7) | 0.043 (4)* | 0.25 |
OW14 | 0.2051 (17) | 0.5052 (12) | 0.9071 (10) | 0.067 (6)* | 0.25 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Co1 | 0.0183 (3) | 0.0204 (3) | 0.0323 (3) | −0.0015 (3) | −0.0011 (2) | −0.0031 (2) |
C1 | 0.021 (2) | 0.024 (3) | 0.035 (2) | −0.003 (2) | −0.0071 (19) | −0.001 (2) |
C2 | 0.025 (3) | 0.031 (3) | 0.040 (3) | 0.009 (2) | −0.009 (2) | −0.002 (2) |
C3 | 0.020 (2) | 0.038 (3) | 0.038 (3) | 0.003 (2) | −0.0043 (19) | −0.004 (2) |
C4 | 0.021 (2) | 0.033 (3) | 0.037 (2) | −0.001 (2) | −0.0036 (19) | −0.003 (2) |
C5 | 0.019 (2) | 0.031 (3) | 0.042 (3) | −0.005 (2) | −0.005 (2) | −0.005 (2) |
C6 | 0.024 (2) | 0.030 (3) | 0.040 (3) | −0.008 (2) | −0.002 (2) | −0.004 (2) |
C7 | 0.027 (3) | 0.031 (3) | 0.037 (3) | −0.006 (2) | 0.000 (2) | −0.006 (2) |
C8 | 0.025 (2) | 0.026 (3) | 0.047 (3) | −0.005 (3) | 0.002 (2) | −0.008 (2) |
C9 | 0.026 (3) | 0.018 (2) | 0.040 (2) | −0.003 (2) | 0.004 (2) | −0.0074 (19) |
C10 | 0.026 (3) | 0.017 (2) | 0.054 (3) | −0.003 (2) | 0.006 (2) | −0.009 (2) |
C11 | 0.030 (3) | 0.018 (2) | 0.045 (3) | −0.002 (2) | 0.001 (2) | −0.006 (2) |
C12 | 0.029 (3) | 0.022 (3) | 0.061 (4) | −0.001 (2) | 0.010 (2) | −0.010 (2) |
C13 | 0.021 (2) | 0.030 (3) | 0.058 (3) | −0.001 (2) | 0.010 (2) | −0.008 (2) |
C14 | 0.023 (2) | 0.022 (2) | 0.039 (2) | −0.002 (2) | 0.0077 (19) | −0.010 (2) |
C15 | 0.021 (2) | 0.024 (2) | 0.042 (3) | −0.001 (2) | 0.0010 (19) | −0.004 (2) |
C16 | 0.024 (2) | 0.022 (2) | 0.033 (2) | 0.001 (2) | 0.0015 (19) | −0.0038 (19) |
C17 | 0.029 (2) | 0.022 (2) | 0.037 (2) | −0.003 (2) | −0.006 (2) | 0.001 (2) |
C18 | 0.028 (2) | 0.018 (2) | 0.042 (3) | 0.003 (2) | −0.005 (2) | 0.0038 (19) |
C19 | 0.019 (2) | 0.028 (2) | 0.038 (3) | 0.006 (2) | −0.0018 (19) | 0.001 (2) |
C20 | 0.031 (3) | 0.028 (3) | 0.029 (2) | 0.001 (2) | −0.0046 (19) | −0.005 (2) |
N21 | 0.0201 (19) | 0.021 (2) | 0.0324 (19) | −0.0031 (16) | −0.0057 (16) | 0.0029 (17) |
N22 | 0.0187 (19) | 0.032 (2) | 0.033 (2) | −0.0093 (19) | −0.0012 (17) | 0.0021 (17) |
N23 | 0.024 (2) | 0.020 (2) | 0.037 (2) | −0.0016 (17) | 0.0032 (17) | −0.0027 (16) |
N24 | 0.0172 (18) | 0.032 (2) | 0.031 (2) | 0.0039 (17) | −0.0010 (15) | 0.0034 (17) |
C25 | 0.030 (3) | 0.043 (3) | 0.054 (4) | 0.012 (3) | 0.001 (2) | −0.007 (3) |
C26 | 0.025 (3) | 0.043 (3) | 0.049 (3) | 0.003 (3) | −0.014 (2) | 0.011 (3) |
C27 | 0.025 (3) | 0.081 (6) | 0.060 (4) | 0.004 (3) | −0.012 (3) | 0.019 (4) |
O28 | 0.061 (5) | 0.285 (16) | 0.332 (18) | −0.092 (8) | −0.114 (8) | 0.252 (16) |
N29 | 0.065 (4) | 0.059 (4) | 0.099 (6) | 0.033 (4) | −0.042 (4) | −0.021 (4) |
C30 | 0.020 (2) | 0.050 (4) | 0.046 (3) | −0.004 (2) | 0.000 (2) | 0.003 (3) |
C31 | 0.028 (3) | 0.076 (5) | 0.054 (4) | −0.002 (3) | 0.000 (3) | 0.002 (4) |
C32 | 0.039 (3) | 0.051 (4) | 0.054 (4) | −0.016 (3) | 0.010 (3) | −0.010 (3) |
O33 | 0.065 (3) | 0.058 (3) | 0.074 (4) | −0.017 (3) | −0.004 (3) | −0.002 (3) |
N34 | 0.052 (3) | 0.041 (3) | 0.068 (4) | −0.020 (3) | 0.028 (3) | −0.023 (3) |
C35 | 0.025 (3) | 0.040 (3) | 0.055 (3) | −0.008 (2) | −0.008 (2) | −0.007 (3) |
C36 | 0.026 (2) | 0.037 (3) | 0.042 (3) | −0.007 (2) | −0.003 (2) | −0.003 (2) |
C37 | 0.036 (3) | 0.039 (3) | 0.039 (3) | −0.014 (3) | 0.002 (2) | −0.008 (2) |
C38 | 0.035 (3) | 0.037 (3) | 0.038 (3) | −0.013 (3) | 0.000 (2) | −0.007 (2) |
O39 | 0.033 (2) | 0.076 (4) | 0.069 (3) | −0.003 (2) | 0.007 (2) | −0.037 (3) |
N40 | 0.037 (3) | 0.035 (3) | 0.050 (3) | −0.004 (2) | −0.005 (2) | −0.008 (2) |
C41 | 0.036 (3) | 0.022 (3) | 0.053 (3) | −0.004 (3) | 0.001 (3) | −0.001 (2) |
C42 | 0.037 (3) | 0.035 (3) | 0.075 (5) | −0.010 (3) | −0.009 (3) | 0.009 (3) |
C43 | 0.066 (5) | 0.069 (6) | 0.079 (6) | −0.024 (5) | −0.034 (5) | 0.013 (5) |
O44 | 0.097 (6) | 0.118 (6) | 0.105 (5) | −0.068 (5) | −0.059 (5) | 0.075 (5) |
N45 | 0.063 (5) | 0.082 (6) | 0.108 (6) | −0.023 (4) | −0.045 (5) | 0.029 (5) |
C46 | 0.027 (3) | 0.031 (3) | 0.080 (5) | 0.003 (3) | 0.001 (3) | −0.016 (3) |
C47 | 0.046 (4) | 0.041 (3) | 0.061 (4) | −0.014 (3) | 0.021 (3) | −0.020 (3) |
C48 | 0.025 (3) | 0.029 (3) | 0.060 (4) | 0.002 (2) | −0.001 (2) | −0.010 (2) |
C49 | 0.029 (3) | 0.029 (3) | 0.073 (5) | −0.001 (2) | −0.004 (3) | −0.007 (3) |
C50 | 0.022 (3) | 0.047 (4) | 0.087 (5) | 0.001 (3) | 0.004 (3) | −0.009 (3) |
O51 | 0.044 (3) | 0.051 (3) | 0.096 (4) | 0.005 (3) | 0.006 (3) | −0.012 (3) |
N52 | 0.036 (3) | 0.044 (3) | 0.090 (5) | −0.005 (3) | 0.004 (3) | 0.005 (3) |
C53 | 0.024 (3) | 0.028 (3) | 0.054 (3) | −0.001 (2) | 0.009 (2) | −0.002 (2) |
C54 | 0.050 (4) | 0.035 (3) | 0.037 (3) | −0.005 (3) | −0.003 (3) | 0.006 (2) |
C55 | 0.025 (2) | 0.019 (2) | 0.041 (3) | −0.002 (2) | −0.0028 (19) | 0.000 (2) |
C56 | 0.032 (3) | 0.024 (2) | 0.037 (3) | −0.008 (2) | −0.005 (2) | −0.002 (2) |
C57 | 0.025 (3) | 0.031 (3) | 0.044 (3) | −0.005 (2) | −0.001 (2) | 0.001 (2) |
O58 | 0.028 (2) | 0.054 (3) | 0.058 (3) | −0.009 (2) | 0.0029 (19) | −0.011 (2) |
N59 | 0.021 (2) | 0.027 (2) | 0.046 (3) | −0.0064 (18) | −0.0019 (18) | −0.0021 (19) |
C60 | 0.033 (3) | 0.026 (3) | 0.051 (3) | 0.006 (2) | −0.009 (2) | 0.006 (2) |
C61 | 0.026 (2) | 0.024 (3) | 0.053 (3) | 0.004 (2) | 0.008 (2) | 0.000 (2) |
O62 | 0.030 (2) | 0.044 (2) | 0.047 (2) | 0.0023 (18) | −0.0055 (17) | −0.0099 (18) |
N63 | 0.033 (3) | 0.019 (2) | 0.079 (4) | 0.002 (2) | −0.009 (2) | 0.004 (2) |
NB1 | 0.019 (2) | 0.025 (2) | 0.038 (2) | −0.0016 (18) | −0.0074 (17) | −0.0010 (18) |
CB2 | 0.022 (2) | 0.017 (2) | 0.034 (2) | −0.0041 (19) | −0.0018 (18) | −0.0003 (18) |
NB3 | 0.0198 (19) | 0.0163 (19) | 0.034 (2) | 0.0019 (16) | 0.0005 (16) | 0.0028 (16) |
CB4 | 0.024 (2) | 0.025 (3) | 0.036 (2) | −0.003 (2) | −0.004 (2) | −0.001 (2) |
CB5 | 0.026 (3) | 0.036 (3) | 0.040 (3) | −0.014 (2) | −0.003 (2) | 0.005 (2) |
CB6 | 0.034 (3) | 0.041 (3) | 0.042 (3) | −0.010 (3) | −0.010 (2) | 0.009 (3) |
CB7 | 0.032 (3) | 0.028 (3) | 0.036 (3) | −0.007 (2) | −0.007 (2) | 0.008 (2) |
CB8 | 0.024 (2) | 0.016 (2) | 0.037 (2) | −0.005 (2) | −0.0026 (19) | 0.0027 (19) |
CB9 | 0.020 (2) | 0.020 (2) | 0.032 (2) | 0.0008 (19) | −0.0012 (18) | 0.0000 (18) |
CB10 | 0.031 (3) | 0.069 (5) | 0.051 (3) | −0.028 (3) | −0.006 (3) | 0.014 (3) |
CB11 | 0.056 (5) | 0.095 (7) | 0.055 (4) | −0.040 (5) | −0.016 (4) | 0.033 (4) |
CR1 | 0.021 (2) | 0.023 (2) | 0.038 (2) | −0.004 (2) | −0.0035 (19) | −0.001 (2) |
CR2 | 0.022 (2) | 0.022 (2) | 0.038 (2) | 0.002 (2) | −0.0055 (19) | 0.003 (2) |
CR3 | 0.026 (3) | 0.019 (2) | 0.042 (3) | 0.000 (2) | −0.005 (2) | −0.001 (2) |
CR4 | 0.028 (3) | 0.037 (3) | 0.064 (4) | −0.010 (3) | 0.005 (3) | −0.015 (3) |
CR5 | 0.032 (3) | 0.057 (4) | 0.062 (4) | −0.004 (3) | −0.010 (3) | −0.016 (3) |
OR6 | 0.0172 (17) | 0.040 (2) | 0.049 (2) | −0.0021 (17) | −0.0043 (15) | −0.0130 (19) |
OR7 | 0.0247 (18) | 0.0235 (18) | 0.0431 (19) | 0.0008 (15) | −0.0104 (15) | 0.0007 (15) |
OR8 | 0.057 (3) | 0.058 (3) | 0.069 (3) | 0.009 (3) | −0.011 (3) | 0.001 (3) |
P1 | 0.0337 (7) | 0.0219 (7) | 0.0436 (7) | −0.0007 (6) | −0.0012 (6) | −0.0016 (6) |
OP2 | 0.034 (2) | 0.0209 (18) | 0.045 (2) | −0.0066 (16) | −0.0155 (16) | 0.0001 (15) |
OP3 | 0.0293 (19) | 0.0202 (17) | 0.046 (2) | 0.0008 (16) | 0.0012 (16) | −0.0026 (15) |
OP4 | 0.061 (3) | 0.037 (2) | 0.074 (3) | 0.007 (2) | 0.034 (3) | 0.009 (2) |
OP5 | 0.051 (3) | 0.026 (2) | 0.058 (3) | −0.002 (2) | −0.025 (2) | −0.0016 (19) |
CPR1 | 0.027 (3) | 0.024 (3) | 0.045 (3) | −0.008 (2) | −0.006 (2) | −0.002 (2) |
CPR2 | 0.019 (2) | 0.030 (3) | 0.047 (3) | −0.003 (2) | −0.003 (2) | −0.004 (2) |
CPR3 | 0.032 (3) | 0.043 (4) | 0.052 (3) | −0.011 (3) | −0.009 (3) | −0.001 (3) |
Se1A | 0.0724 (6) | 0.0741 (6) | 0.0643 (5) | −0.0007 (5) | −0.0054 (4) | −0.0058 (4) |
N1A | 0.236 (19) | 0.151 (13) | 0.097 (8) | −0.076 (14) | 0.026 (10) | −0.026 (9) |
C1A | 0.097 (9) | 0.115 (10) | 0.092 (8) | −0.049 (8) | 0.008 (6) | 0.025 (7) |
O1AC | 0.074 (5) | 0.151 (9) | 0.138 (8) | 0.026 (6) | −0.029 (5) | −0.009 (7) |
C1AC | 0.090 (7) | 0.065 (6) | 0.093 (7) | −0.007 (6) | 0.010 (6) | 0.021 (5) |
C2AC | 0.105 (10) | 0.071 (7) | 0.188 (17) | 0.035 (8) | −0.025 (10) | −0.017 (9) |
C3AC | 0.105 (10) | 0.104 (9) | 0.125 (11) | −0.017 (8) | −0.023 (8) | 0.026 (8) |
OW1 | 0.063 (4) | 0.084 (5) | 0.098 (5) | −0.005 (4) | 0.000 (3) | −0.013 (4) |
OW2 | 0.084 (5) | 0.048 (3) | 0.080 (4) | 0.008 (3) | −0.011 (3) | 0.007 (3) |
OW3 | 0.065 (3) | 0.037 (2) | 0.048 (2) | 0.011 (2) | −0.003 (2) | −0.0042 (19) |
OW4 | 0.037 (2) | 0.064 (3) | 0.060 (3) | 0.004 (2) | −0.002 (2) | −0.003 (3) |
OW5 | 0.033 (2) | 0.049 (3) | 0.062 (3) | 0.002 (2) | −0.001 (2) | 0.010 (2) |
OW6 | 0.164 (12) | 0.108 (7) | 0.202 (13) | 0.050 (8) | 0.102 (11) | 0.067 (8) |
OW6A | 0.079 (4) | 0.075 (4) | 0.083 (4) | 0.007 (4) | −0.010 (4) | −0.028 (3) |
OW8 | 0.147 (10) | 0.092 (7) | 0.155 (10) | 0.024 (7) | −0.051 (8) | −0.035 (7) |
Geometric parameters (Å, º) top
Co1—N21 | 1.889 (5) | C50—N52 | 1.348 (10) |
Co1—N24 | 1.898 (5) | N52—H52A | 0.8800 |
Co1—N23 | 1.913 (5) | N52—H52B | 0.8800 |
Co1—N22 | 1.915 (5) | C53—H53A | 0.9800 |
Co1—NB3 | 2.020 (5) | C53—H53B | 0.9800 |
Co1—Se1A | 2.384 (3) | C53—H53C | 0.9800 |
C1—N21 | 1.502 (7) | C54—H54A | 0.9800 |
C1—C20 | 1.525 (7) | C54—H54B | 0.9800 |
C1—C19 | 1.563 (7) | C54—H54C | 0.9800 |
C1—C2 | 1.573 (7) | C55—C56 | 1.535 (8) |
C2—C25 | 1.530 (8) | C55—H55A | 0.9900 |
C2—C3 | 1.561 (8) | C55—H55B | 0.9900 |
C2—C26 | 1.580 (8) | C56—C57 | 1.516 (7) |
C3—C4 | 1.500 (8) | C56—H56A | 0.9900 |
C3—C30 | 1.550 (8) | C56—H56B | 0.9900 |
C3—H3 | 1.0000 | C57—O58 | 1.233 (8) |
C4—N21 | 1.308 (7) | C57—N59 | 1.341 (8) |
C4—C5 | 1.450 (8) | N59—CPR1 | 1.451 (7) |
C5—C6 | 1.364 (8) | N59—H59 | 0.8800 |
C5—C35 | 1.517 (7) | C60—C61 | 1.497 (8) |
C6—N22 | 1.407 (7) | C60—H60A | 0.9900 |
C6—C7 | 1.546 (8) | C60—H60B | 0.9900 |
C7—C36 | 1.535 (8) | C61—O62 | 1.242 (8) |
C7—C37 | 1.563 (8) | C61—N63 | 1.343 (8) |
C7—C8 | 1.566 (8) | N63—H63A | 0.8800 |
C8—C9 | 1.503 (7) | N63—H63B | 0.8800 |
C8—C41 | 1.533 (8) | NB1—CB2 | 1.363 (7) |
C8—H8 | 1.0000 | NB1—CB8 | 1.380 (7) |
C9—N22 | 1.358 (7) | NB1—CR1 | 1.447 (6) |
C9—C10 | 1.394 (8) | CB2—NB3 | 1.337 (6) |
C10—C11 | 1.404 (8) | CB2—H2B | 0.9500 |
C10—H10 | 0.9500 | NB3—CB9 | 1.420 (6) |
C11—N23 | 1.350 (7) | CB4—CB9 | 1.367 (7) |
C11—C12 | 1.507 (8) | CB4—CB5 | 1.398 (8) |
C12—C46 | 1.520 (9) | CB4—H4B | 0.9500 |
C12—C13 | 1.547 (8) | CB5—CB6 | 1.424 (8) |
C12—C47 | 1.562 (11) | CB5—CB10 | 1.523 (8) |
C13—C14 | 1.527 (7) | CB6—CB7 | 1.369 (8) |
C13—C48 | 1.527 (9) | CB6—CB11 | 1.518 (9) |
C13—H13 | 1.0000 | CB7—CB8 | 1.402 (7) |
C14—C15 | 1.375 (8) | CB7—H7B | 0.9500 |
C14—N23 | 1.386 (7) | CB8—CB9 | 1.411 (7) |
C15—C16 | 1.452 (7) | CB10—H10A | 0.9800 |
C15—C53 | 1.511 (8) | CB10—H10B | 0.9800 |
C16—N24 | 1.296 (7) | CB10—H10C | 0.9800 |
C16—C17 | 1.547 (7) | CB11—H11A | 0.9802 |
C17—C55 | 1.539 (7) | CB11—H11B | 0.9802 |
C17—C18 | 1.551 (8) | CB11—H11C | 0.9802 |
C17—C54 | 1.565 (8) | CR1—OR6 | 1.440 (6) |
C18—C19 | 1.531 (7) | CR1—CR2 | 1.532 (7) |
C18—C60 | 1.548 (7) | CR1—H1R | 1.0000 |
C18—H18 | 1.0000 | CR2—OR7 | 1.412 (6) |
C19—N24 | 1.499 (6) | CR2—CR3 | 1.525 (7) |
C19—H19 | 1.0000 | CR2—H2R | 1.0000 |
C20—H20A | 0.9800 | CR3—OP2 | 1.434 (7) |
C20—H20B | 0.9800 | CR3—CR4 | 1.513 (9) |
C20—H20C | 0.9800 | CR3—H3R | 1.0000 |
C25—H25A | 0.9800 | CR4—OR6 | 1.449 (7) |
C25—H25B | 0.9800 | CR4—CR5 | 1.549 (10) |
C25—H25C | 0.9800 | CR4—H4R | 1.0000 |
C26—C27 | 1.529 (8) | CR5—OR8 | 1.420 (11) |
C26—H26A | 0.9900 | CR5—H5R1 | 0.9900 |
C26—H26B | 0.9900 | CR5—H5R2 | 0.9900 |
C27—O28 | 1.162 (13) | OR7—H7R | 0.8400 |
C27—N29 | 1.305 (11) | OR8—H8R | 0.8436 |
N29—H29A | 0.8800 | P1—OP5 | 1.477 (5) |
N29—H29B | 0.8800 | P1—OP4 | 1.488 (5) |
C30—C31 | 1.512 (8) | P1—OP3 | 1.569 (4) |
C30—H30A | 0.9900 | P1—OP2 | 1.596 (4) |
C30—H30B | 0.9900 | OP3—CPR2 | 1.458 (7) |
C31—C32 | 1.539 (11) | CPR1—CPR2 | 1.530 (8) |
C31—H31A | 0.9900 | CPR1—H1P1 | 0.9900 |
C31—H31B | 0.9900 | CPR1—H1P2 | 0.9900 |
C32—N34 | 1.260 (9) | CPR2—CPR3 | 1.513 (8) |
C32—O33 | 1.309 (9) | CPR2—H2PR | 1.0000 |
N34—H34A | 0.8800 | CPR3—H3P1 | 0.9800 |
N34—H34B | 0.8800 | CPR3—H3P2 | 0.9800 |
C35—H35A | 0.9800 | CPR3—H3P3 | 0.9800 |
C35—H35B | 0.9800 | Se1A—C1A | 1.745 (11) |
C35—H35C | 0.9800 | N1A—C1A | 1.213 (19) |
C36—H36A | 0.9800 | O1AC—C1AC | 1.216 (15) |
C36—H36B | 0.9800 | C1AC—C2AC | 1.444 (19) |
C36—H36C | 0.9800 | C1AC—C3AC | 1.48 (2) |
C37—C38 | 1.512 (9) | C2AC—H2A1 | 0.9800 |
C37—H37A | 0.9900 | C2AC—H2A2 | 0.9800 |
C37—H37B | 0.9900 | C2AC—H2A3 | 0.9800 |
C38—O39 | 1.216 (8) | C3AC—H3A1 | 0.9800 |
C38—N40 | 1.321 (8) | C3AC—H3A2 | 0.9800 |
N40—H40A | 0.8800 | C3AC—H3A3 | 0.9800 |
N40—H40B | 0.8800 | OW1—H1W1 | 0.9352 |
C41—C42 | 1.497 (9) | OW1—H1W2 | 0.9352 |
C41—H41A | 0.9900 | OW2—H2W1 | 0.9352 |
C41—H41B | 0.9900 | OW2—H2W2 | 0.9352 |
C42—C43 | 1.484 (12) | OW3—H3W1 | 0.9352 |
C42—H42A | 0.9900 | OW3—H3W2 | 0.9352 |
C42—H42B | 0.9900 | OW4—H4W1 | 0.9352 |
C43—O44 | 1.250 (11) | OW4—H4W2 | 0.9352 |
C43—N45 | 1.321 (11) | OW5—H5W1 | 0.9352 |
N45—H45A | 0.8800 | OW5—H5W2 | 0.9352 |
N45—H45B | 0.8800 | OW6—H6W3 | 0.9352 |
C46—H46A | 0.9800 | OW6—H6W4 | 0.9352 |
C46—H46B | 0.9800 | OW6A—H6W1 | 0.9352 |
C46—H46C | 0.9800 | OW6A—H6W2 | 0.9352 |
C47—H47A | 0.9800 | OW8—H8W1 | 0.9352 |
C47—H47B | 0.9800 | OW8—H8W2 | 0.9352 |
C47—H47C | 0.9800 | OW9—OW91 | 1.18 (2) |
C48—C49 | 1.551 (8) | OW13—OW91i | 1.57 (3) |
C48—H48A | 0.9900 | OW12—OW91i | 1.38 (4) |
C48—H48B | 0.9900 | OW12—OW11i | 1.43 (4) |
C49—C50 | 1.499 (11) | OW11—OW12ii | 1.43 (4) |
C49—H49A | 0.9900 | OW91—OW12ii | 1.38 (4) |
C49—H49B | 0.9900 | OW91—OW13ii | 1.57 (3) |
C50—O51 | 1.233 (9) | | |
| | | |
N21—Co1—N24 | 83.29 (18) | C12—C46—H46B | 109.5 |
N21—Co1—N23 | 173.00 (19) | H46A—C46—H46B | 109.5 |
N24—Co1—N23 | 89.84 (19) | C12—C46—H46C | 109.4 |
N21—Co1—N22 | 90.46 (19) | H46A—C46—H46C | 109.5 |
N24—Co1—N22 | 172.53 (19) | H46B—C46—H46C | 109.5 |
N23—Co1—N22 | 96.5 (2) | C12—C47—H47A | 109.5 |
N21—Co1—NB3 | 91.29 (18) | C12—C47—H47B | 109.5 |
N24—Co1—NB3 | 95.25 (18) | H47A—C47—H47B | 109.5 |
N23—Co1—NB3 | 87.98 (19) | C12—C47—H47C | 109.5 |
N22—Co1—NB3 | 88.96 (18) | H47A—C47—H47C | 109.5 |
N21—Co1—Se1A | 91.61 (14) | H47B—C47—H47C | 109.5 |
N24—Co1—Se1A | 91.94 (13) | C13—C48—C49 | 117.5 (5) |
N23—Co1—Se1A | 89.97 (15) | C13—C48—H48A | 107.9 |
N22—Co1—Se1A | 84.11 (13) | C49—C48—H48A | 107.9 |
NB3—Co1—Se1A | 172.51 (12) | C13—C48—H48B | 107.9 |
N21—C1—C20 | 111.0 (4) | C49—C48—H48B | 107.9 |
N21—C1—C19 | 101.6 (4) | H48A—C48—H48B | 107.2 |
C20—C1—C19 | 109.5 (4) | C50—C49—C48 | 113.5 (6) |
N21—C1—C2 | 101.7 (4) | C50—C49—H49A | 108.9 |
C20—C1—C2 | 113.8 (4) | C48—C49—H49A | 108.9 |
C19—C1—C2 | 118.1 (4) | C50—C49—H49B | 108.8 |
C25—C2—C3 | 112.8 (5) | C48—C49—H49B | 108.9 |
C25—C2—C1 | 115.6 (5) | H49A—C49—H49B | 107.7 |
C3—C2—C1 | 101.3 (4) | O51—C50—N52 | 123.4 (8) |
C25—C2—C26 | 110.2 (5) | O51—C50—C49 | 121.7 (7) |
C3—C2—C26 | 107.3 (5) | N52—C50—C49 | 114.9 (7) |
C1—C2—C26 | 109.1 (5) | C50—N52—H52A | 119.9 |
C4—C3—C30 | 108.1 (5) | C50—N52—H52B | 120.1 |
C4—C3—C2 | 101.7 (4) | H52A—N52—H52B | 120.0 |
C30—C3—C2 | 119.5 (5) | C15—C53—H53A | 109.5 |
C4—C3—H3 | 109.0 | C15—C53—H53B | 109.5 |
C30—C3—H3 | 109.0 | H53A—C53—H53B | 109.5 |
C2—C3—H3 | 109.0 | C15—C53—H53C | 109.5 |
N21—C4—C5 | 123.9 (5) | H53A—C53—H53C | 109.5 |
N21—C4—C3 | 111.5 (5) | H53B—C53—H53C | 109.5 |
C5—C4—C3 | 124.6 (5) | C17—C54—H54A | 109.4 |
C6—C5—C4 | 121.3 (5) | C17—C54—H54B | 109.5 |
C6—C5—C35 | 122.5 (5) | H54A—C54—H54B | 109.5 |
C4—C5—C35 | 116.2 (5) | C17—C54—H54C | 109.5 |
C5—C6—N22 | 124.5 (5) | H54A—C54—H54C | 109.5 |
C5—C6—C7 | 126.5 (5) | H54B—C54—H54C | 109.5 |
N22—C6—C7 | 108.9 (5) | C56—C55—C17 | 116.1 (4) |
C36—C7—C6 | 116.4 (5) | C56—C55—H55A | 108.2 |
C36—C7—C37 | 111.5 (4) | C17—C55—H55A | 108.3 |
C6—C7—C37 | 105.6 (5) | C56—C55—H55B | 108.3 |
C36—C7—C8 | 112.5 (5) | C17—C55—H55B | 108.3 |
C6—C7—C8 | 100.7 (4) | H55A—C55—H55B | 107.4 |
C37—C7—C8 | 109.3 (5) | C57—C56—C55 | 111.2 (4) |
C9—C8—C41 | 111.0 (5) | C57—C56—H56A | 109.3 |
C9—C8—C7 | 101.9 (4) | C55—C56—H56A | 109.3 |
C41—C8—C7 | 113.8 (5) | C57—C56—H56B | 109.5 |
C9—C8—H8 | 110.0 | C55—C56—H56B | 109.4 |
C41—C8—H8 | 109.9 | H56A—C56—H56B | 108.0 |
C7—C8—H8 | 110.0 | O58—C57—N59 | 122.6 (5) |
N22—C9—C10 | 125.1 (5) | O58—C57—C56 | 120.8 (5) |
N22—C9—C8 | 110.9 (5) | N59—C57—C56 | 116.6 (5) |
C10—C9—C8 | 123.9 (5) | C57—N59—CPR1 | 123.9 (5) |
C9—C10—C11 | 125.2 (5) | C57—N59—H59 | 118.0 |
C9—C10—H10 | 117.4 | CPR1—N59—H59 | 118.0 |
C11—C10—H10 | 117.4 | C61—C60—C18 | 114.2 (5) |
N23—C11—C10 | 125.2 (5) | C61—C60—H60A | 108.7 |
N23—C11—C12 | 111.8 (5) | C18—C60—H60A | 108.7 |
C10—C11—C12 | 122.9 (5) | C61—C60—H60B | 108.7 |
C11—C12—C46 | 113.8 (5) | C18—C60—H60B | 108.7 |
C11—C12—C13 | 101.0 (5) | H60A—C60—H60B | 107.6 |
C46—C12—C13 | 117.3 (6) | O62—C61—N63 | 123.5 (6) |
C11—C12—C47 | 106.3 (5) | O62—C61—C60 | 121.4 (5) |
C46—C12—C47 | 109.7 (5) | N63—C61—C60 | 114.9 (6) |
C13—C12—C47 | 107.9 (5) | C61—N63—H63A | 120.1 |
C14—C13—C48 | 107.3 (5) | C61—N63—H63B | 119.9 |
C14—C13—C12 | 101.4 (5) | H63A—N63—H63B | 120.0 |
C48—C13—C12 | 117.4 (5) | CB2—NB1—CB8 | 107.6 (4) |
C14—C13—H13 | 110.1 | CB2—NB1—CR1 | 123.7 (4) |
C48—C13—H13 | 110.1 | CB8—NB1—CR1 | 125.9 (5) |
C12—C13—H13 | 110.1 | NB3—CB2—NB1 | 112.4 (4) |
C15—C14—N23 | 126.4 (5) | NB3—CB2—H2B | 123.8 |
C15—C14—C13 | 123.9 (5) | NB1—CB2—H2B | 123.8 |
N23—C14—C13 | 109.6 (4) | CB2—NB3—CB9 | 105.2 (4) |
C14—C15—C16 | 120.9 (5) | CB2—NB3—Co1 | 122.1 (3) |
C14—C15—C53 | 119.5 (5) | CB9—NB3—Co1 | 132.6 (3) |
C16—C15—C53 | 119.7 (5) | CB9—CB4—CB5 | 119.6 (5) |
N24—C16—C15 | 122.4 (5) | CB9—CB4—H4B | 120.2 |
N24—C16—C17 | 111.1 (4) | CB5—CB4—H4B | 120.2 |
C15—C16—C17 | 126.3 (5) | CB4—CB5—CB6 | 120.3 (5) |
C55—C17—C16 | 117.4 (4) | CB4—CB5—CB10 | 120.6 (5) |
C55—C17—C18 | 112.3 (4) | CB6—CB5—CB10 | 119.1 (5) |
C16—C17—C18 | 100.6 (4) | CB7—CB6—CB5 | 120.5 (5) |
C55—C17—C54 | 108.5 (5) | CB7—CB6—CB11 | 119.5 (5) |
C16—C17—C54 | 105.9 (4) | CB5—CB6—CB11 | 120.0 (6) |
C18—C17—C54 | 111.9 (5) | CB6—CB7—CB8 | 118.2 (5) |
C19—C18—C60 | 114.2 (5) | CB6—CB7—H7B | 120.9 |
C19—C18—C17 | 102.7 (4) | CB8—CB7—H7B | 120.9 |
C60—C18—C17 | 116.8 (5) | NB1—CB8—CB7 | 131.8 (5) |
C19—C18—H18 | 107.5 | NB1—CB8—CB9 | 106.4 (4) |
C60—C18—H18 | 107.6 | CB7—CB8—CB9 | 121.8 (5) |
C17—C18—H18 | 107.5 | CB4—CB9—CB8 | 119.5 (5) |
N24—C19—C18 | 101.8 (4) | CB4—CB9—NB3 | 132.2 (5) |
N24—C19—C1 | 106.4 (4) | CB8—CB9—NB3 | 108.2 (4) |
C18—C19—C1 | 121.9 (4) | CB5—CB10—H10A | 109.4 |
N24—C19—H19 | 108.6 | CB5—CB10—H10B | 109.5 |
C18—C19—H19 | 108.6 | H10A—CB10—H10B | 109.5 |
C1—C19—H19 | 108.7 | CB5—CB10—H10C | 109.6 |
C1—C20—H20A | 109.5 | H10A—CB10—H10C | 109.5 |
C1—C20—H20B | 109.4 | H10B—CB10—H10C | 109.5 |
H20A—C20—H20B | 109.5 | CB6—CB11—H11A | 109.4 |
C1—C20—H20C | 109.5 | CB6—CB11—H11B | 109.5 |
H20A—C20—H20C | 109.5 | H11A—CB11—H11B | 109.5 |
H20B—C20—H20C | 109.5 | CB6—CB11—H11C | 109.6 |
C4—N21—C1 | 112.1 (4) | H11A—CB11—H11C | 109.5 |
C4—N21—Co1 | 130.1 (4) | H11B—CB11—H11C | 109.5 |
C1—N21—Co1 | 117.5 (3) | OR6—CR1—NB1 | 107.3 (4) |
C9—N22—C6 | 110.0 (4) | OR6—CR1—CR2 | 106.8 (4) |
C9—N22—Co1 | 123.4 (4) | NB1—CR1—CR2 | 113.4 (4) |
C6—N22—Co1 | 126.1 (4) | OR6—CR1—H1R | 109.7 |
C11—N23—C14 | 109.3 (4) | NB1—CR1—H1R | 109.8 |
C11—N23—Co1 | 123.8 (4) | CR2—CR1—H1R | 109.7 |
C14—N23—Co1 | 126.9 (4) | OR7—CR2—CR3 | 112.9 (4) |
C16—N24—C19 | 111.4 (4) | OR7—CR2—CR1 | 108.7 (4) |
C16—N24—Co1 | 133.3 (4) | CR3—CR2—CR1 | 99.5 (4) |
C19—N24—Co1 | 113.9 (3) | OR7—CR2—H2R | 111.7 |
C2—C25—H25A | 109.6 | CR3—CR2—H2R | 111.7 |
C2—C25—H25B | 109.4 | CR1—CR2—H2R | 111.8 |
H25A—C25—H25B | 109.5 | OP2—CR3—CR4 | 111.0 (5) |
C2—C25—H25C | 109.4 | OP2—CR3—CR2 | 112.1 (4) |
H25A—C25—H25C | 109.5 | CR4—CR3—CR2 | 105.5 (4) |
H25B—C25—H25C | 109.5 | OP2—CR3—H3R | 109.4 |
C27—C26—C2 | 114.9 (5) | CR4—CR3—H3R | 109.4 |
C27—C26—H26A | 108.5 | CR2—CR3—H3R | 109.4 |
C2—C26—H26A | 108.5 | OR6—CR4—CR3 | 106.6 (5) |
C27—C26—H26B | 108.6 | OR6—CR4—CR5 | 106.0 (5) |
C2—C26—H26B | 108.6 | CR3—CR4—CR5 | 113.0 (6) |
H26A—C26—H26B | 107.5 | OR6—CR4—H4R | 110.3 |
O28—C27—N29 | 119.4 (7) | CR3—CR4—H4R | 110.4 |
O28—C27—C26 | 124.6 (8) | CR5—CR4—H4R | 110.3 |
N29—C27—C26 | 115.8 (7) | OR8—CR5—CR4 | 112.9 (6) |
C27—N29—H29A | 120.2 | OR8—CR5—H5R1 | 109.0 |
C27—N29—H29B | 119.8 | CR4—CR5—H5R1 | 109.1 |
H29A—N29—H29B | 120.0 | OR8—CR5—H5R2 | 108.9 |
C31—C30—C3 | 114.8 (5) | CR4—CR5—H5R2 | 109.0 |
C31—C30—H30A | 108.6 | H5R1—CR5—H5R2 | 107.8 |
C3—C30—H30A | 108.5 | CR1—OR6—CR4 | 108.2 (4) |
C31—C30—H30B | 108.5 | CR2—OR7—H7R | 109.5 |
C3—C30—H30B | 108.6 | CR5—OR8—H8R | 109.9 |
H30A—C30—H30B | 107.5 | OP5—P1—OP4 | 113.8 (4) |
C30—C31—C32 | 109.4 (6) | OP5—P1—OP3 | 113.0 (2) |
C30—C31—H31A | 109.7 | OP4—P1—OP3 | 106.2 (3) |
C32—C31—H31A | 109.8 | OP5—P1—OP2 | 109.6 (3) |
C30—C31—H31B | 109.8 | OP4—P1—OP2 | 112.7 (3) |
C32—C31—H31B | 109.8 | OP3—P1—OP2 | 100.8 (2) |
H31A—C31—H31B | 108.2 | CR3—OP2—P1 | 120.0 (3) |
N34—C32—O33 | 120.5 (7) | CPR2—OP3—P1 | 120.7 (3) |
N34—C32—C31 | 122.2 (7) | N59—CPR1—CPR2 | 113.1 (5) |
O33—C32—C31 | 117.3 (7) | N59—CPR1—H1P1 | 109.0 |
C32—N34—H34A | 119.9 | CPR2—CPR1—H1P1 | 109.0 |
C32—N34—H34B | 120.1 | N59—CPR1—H1P2 | 108.9 |
H34A—N34—H34B | 120.0 | CPR2—CPR1—H1P2 | 108.9 |
C5—C35—H35A | 109.4 | H1P1—CPR1—H1P2 | 107.7 |
C5—C35—H35B | 109.5 | OP3—CPR2—CPR3 | 107.6 (5) |
H35A—C35—H35B | 109.5 | OP3—CPR2—CPR1 | 107.2 (4) |
C5—C35—H35C | 109.5 | CPR3—CPR2—CPR1 | 111.8 (5) |
H35A—C35—H35C | 109.5 | OP3—CPR2—H2PR | 110.0 |
H35B—C35—H35C | 109.5 | CPR3—CPR2—H2PR | 110.1 |
C7—C36—H36A | 109.5 | CPR1—CPR2—H2PR | 110.1 |
C7—C36—H36B | 109.5 | CPR2—CPR3—H3P1 | 109.5 |
H36A—C36—H36B | 109.5 | CPR2—CPR3—H3P2 | 109.5 |
C7—C36—H36C | 109.5 | H3P1—CPR3—H3P2 | 109.5 |
H36A—C36—H36C | 109.5 | CPR2—CPR3—H3P3 | 109.5 |
H36B—C36—H36C | 109.5 | H3P1—CPR3—H3P3 | 109.5 |
C38—C37—C7 | 111.7 (5) | H3P2—CPR3—H3P3 | 109.5 |
C38—C37—H37A | 109.3 | C1A—Se1A—Co1 | 107.1 (5) |
C7—C37—H37A | 109.2 | N1A—C1A—Se1A | 177.3 (16) |
C38—C37—H37B | 109.4 | O1AC—C1AC—C2AC | 120.2 (13) |
C7—C37—H37B | 109.3 | O1AC—C1AC—C3AC | 119.0 (13) |
H37A—C37—H37B | 107.9 | C2AC—C1AC—C3AC | 120.7 (14) |
O39—C38—N40 | 122.4 (6) | C1AC—C2AC—H2A1 | 109.2 |
O39—C38—C37 | 120.0 (5) | C1AC—C2AC—H2A2 | 109.8 |
N40—C38—C37 | 117.6 (6) | H2A1—C2AC—H2A2 | 109.5 |
C38—N40—H40A | 120.1 | C1AC—C2AC—H2A3 | 109.4 |
C38—N40—H40B | 119.9 | H2A1—C2AC—H2A3 | 109.5 |
H40A—N40—H40B | 120.0 | H2A2—C2AC—H2A3 | 109.5 |
C42—C41—C8 | 115.5 (6) | C1AC—C3AC—H3A1 | 109.5 |
C42—C41—H41A | 108.4 | C1AC—C3AC—H3A2 | 109.4 |
C8—C41—H41A | 108.4 | H3A1—C3AC—H3A2 | 109.5 |
C42—C41—H41B | 108.4 | C1AC—C3AC—H3A3 | 109.5 |
C8—C41—H41B | 108.5 | H3A1—C3AC—H3A3 | 109.5 |
H41A—C41—H41B | 107.5 | H3A2—C3AC—H3A3 | 109.5 |
C43—C42—C41 | 114.4 (7) | H1W1—OW1—H1W2 | 109.1 |
C43—C42—H42A | 108.7 | H2W1—OW2—H2W2 | 109.1 |
C41—C42—H42A | 108.6 | H3W1—OW3—H3W2 | 109.1 |
C43—C42—H42B | 108.7 | H4W1—OW4—H4W2 | 109.1 |
C41—C42—H42B | 108.7 | H5W1—OW5—H5W2 | 109.1 |
H42A—C42—H42B | 107.6 | H6W3—OW6—H6W4 | 109.1 |
O44—C43—N45 | 122.5 (9) | H6W1—OW6A—H6W2 | 109.1 |
O44—C43—C42 | 120.6 (7) | H8W1—OW8—H8W2 | 109.1 |
N45—C43—C42 | 116.6 (8) | OW91i—OW12—OW11i | 96 (2) |
C43—N45—H45A | 120.0 | OW9—OW91—OW12ii | 133 (2) |
C43—N45—H45B | 120.0 | OW9—OW91—OW13ii | 116.2 (17) |
H45A—N45—H45B | 120.0 | OW12ii—OW91—OW13ii | 110 (2) |
C12—C46—H46A | 109.4 | | |
Symmetry codes: (i) −x+1/2, −y, z+1/2; (ii) −x+1/2, −y, z−1/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N29—H29A···O44iii | 0.88 | 2.16 | 3.023 (10) | 167 |
N29—H29B···OW8iii | 0.88 | 2.45 | 3.168 (17) | 139 |
N34—H34A···OW6 | 0.88 | 1.97 | 2.815 (13) | 159 |
N34—H34B···OW6A | 0.88 | 2.02 | 2.758 (9) | 141 |
N40—H40A···OP4ii | 0.88 | 2.08 | 2.951 (8) | 170 |
N40—H40B···OW5ii | 0.88 | 2.18 | 2.929 (8) | 142 |
N45—H45B···O1ACiv | 0.88 | 2.17 | 3.043 (14) | 174 |
N52—H52A···O28v | 0.88 | 2.13 | 2.864 (11) | 141 |
N52—H52B···OW1vi | 0.88 | 2.07 | 2.937 (11) | 167 |
N59—H59···OW4 | 0.88 | 2.04 | 2.914 (7) | 170 |
N63—H63A···O51vii | 0.88 | 2.14 | 2.983 (9) | 159 |
N63—H63B···OW6Aiii | 0.88 | 1.94 | 2.811 (10) | 170 |
OR7—H7R···OW3 | 0.84 | 1.93 | 2.756 (7) | 169 |
OR8—H8R···OW5 | 0.84 | 2.20 | 2.831 (9) | 132 |
OW1—H1W1···OW2 | 0.94 | 1.99 | 2.803 (11) | 144 |
OW1—H1W2···O58viii | 0.94 | 1.94 | 2.853 (10) | 165 |
OW2—H2W1···O39i | 0.94 | 1.87 | 2.648 (9) | 139 |
OW2—H2W2···OP4 | 0.94 | 1.78 | 2.697 (10) | 166 |
OW3—H3W1···OP5viii | 0.94 | 1.90 | 2.737 (8) | 148 |
OW3—H3W2···OW2 | 0.94 | 2.25 | 2.827 (9) | 119 |
OW4—H4W1···OW3 | 0.94 | 2.19 | 2.831 (9) | 125 |
OW4—H4W2···O62 | 0.94 | 2.21 | 2.914 (7) | 132 |
OW5—H5W1···O62vi | 0.94 | 1.95 | 2.760 (7) | 144 |
OW5—H5W2···OR8 | 0.94 | 2.34 | 2.831 (9) | 112 |
OW6—H6W3···OW14ix | 0.94 | 2.02 | 2.56 (3) | 115 |
OW6—H6W4···OR8x | 0.94 | 1.83 | 2.759 (13) | 171 |
OW6A—H6W1···OW8 | 0.94 | 2.22 | 2.786 (15) | 118 |
OW8—H8W1···OW61xi | 0.94 | 1.83 | 2.41 (4) | 118 |
Symmetry codes: (i) −x+1/2, −y, z+1/2; (ii) −x+1/2, −y, z−1/2; (iii) −x, y+1/2, −z+1/2; (iv) −x+1, y−1/2, −z+1/2; (v) x+1, y, z; (vi) x+1/2, −y+1/2, −z+1; (vii) −x+1, y+1/2, −z+1/2; (viii) x−1/2, −y+1/2, −z+1; (ix) −x, y−1/2, −z+3/2; (x) x−1, y, z; (xi) −x, y−1/2, −z+1/2. |
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