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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

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768102019353/na0139sup1.cif
Contains datablocks NO2Cbl2LiCl, NO2CblNaCl, SCNCbl, SeCNCbl, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768102019353/na0139NO2Cbl2LiClsup2.hkl
Contains datablock NO2Cbl2LiCl

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768102019353/na0139NO2CblNaClsup3.hkl
Contains datablock NO2CblNaCl

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768102019353/na0139SCNCblsup4.hkl
Contains datablock SCNCbl

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768102019353/na0139SeCNCblsup5.hkl
Contains datablock SeCNCbl

CCDC references: 205160; 205161; 205162; 205163

Computing details top

For all compounds, program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997).

(NO2Cbl2LiCl) top
Crystal data top
(C62H88CoN14O16P)·2(LiCl)·8(H2O)Dx = 1.253 Mg m3
Mr = 1604.27Synchrotron radiation, λ = 0.80000 Å
Orthorhombic, p212121Cell parameters from three frames with I>20sigma(I) reflections
a = 15.387 (5) Åθ = not available–not available°
b = 22.673 (8) ŵ = 0.36 mm1
c = 24.381 (4) ÅT = 100 K
V = 8506 (4) Å3Prism, red
Z = 40.4 × 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, ItalyRint = 0.042
Si111 monochromatorθmax = 29.8°, θmin = 2.7°
60 frames rotaton 3=B0 phi scansh = 1919
17727 measured reflectionsk = 2727
16605 independent reflectionsl = 3030
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.104H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.306Calculated w = 1/[σ2(Fo2) + (0.2P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.21(Δ/σ)max = 2.158
16605 reflectionsΔρmax = 1.15 e Å3
966 parametersΔρmin = 0.92 e Å3
0 restraintsAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methodsAbsolute 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
xyzUiso*/UeqOcc. (<1)
Co0.29596 (5)0.10186 (3)0.22421 (4)0.0554 (2)
NX0.2663 (3)0.1241 (2)0.1496 (3)0.0594 (13)
O1X10.2201 (7)0.1664 (3)0.1398 (3)0.071 (2)0.60
O2X10.2895 (5)0.0897 (3)0.1141 (4)0.0687 (19)0.60
O1X20.3258 (8)0.1445 (7)0.1153 (8)0.097 (5)0.40
O2X20.1927 (7)0.1244 (7)0.1300 (7)0.087 (4)0.40
C10.1941 (3)0.1924 (2)0.2792 (3)0.0565 (14)
C20.0973 (4)0.2133 (2)0.2735 (3)0.0623 (15)
C30.0476 (4)0.1520 (2)0.2779 (3)0.0586 (14)
H30.00680.15430.25570.070*
C40.1112 (4)0.1115 (2)0.2489 (3)0.0579 (14)
C50.0896 (4)0.0588 (2)0.2197 (3)0.0560 (13)
C60.1517 (4)0.0182 (3)0.2040 (3)0.0582 (14)
C70.1389 (4)0.0412 (3)0.1742 (3)0.0640 (16)
C80.2239 (4)0.0726 (2)0.1930 (3)0.0630 (16)
H80.24400.10060.16390.076*
C90.2854 (4)0.0210 (2)0.1966 (3)0.0616 (15)
C100.3726 (4)0.0243 (2)0.1845 (3)0.0642 (17)
H100.39610.06240.17760.077*
C110.4296 (4)0.0237 (2)0.1814 (3)0.0580 (15)
C120.5166 (4)0.0213 (2)0.1529 (4)0.0690 (19)
C130.5598 (4)0.0780 (2)0.1777 (3)0.0626 (16)
H130.59220.09960.14830.075*
C140.4826 (4)0.1140 (2)0.1957 (3)0.0611 (16)
C150.4857 (4)0.1736 (2)0.2099 (3)0.0611 (16)
C160.4109 (4)0.2046 (2)0.2285 (3)0.0561 (14)
C170.4032 (4)0.2727 (2)0.2375 (3)0.0568 (14)
C180.3143 (3)0.2774 (2)0.2668 (3)0.0579 (15)
H180.32420.27070.30680.069*
C190.2649 (4)0.2242 (2)0.2443 (3)0.0557 (14)
H190.23920.23490.20790.067*
C200.2254 (4)0.1897 (3)0.3388 (3)0.0585 (14)
H20A0.19330.15890.35850.088*
H20B0.21520.22790.35660.088*
H20C0.28760.18060.33960.088*
N210.1913 (3)0.13215 (18)0.2515 (2)0.0562 (11)
N220.2406 (3)0.02732 (18)0.2109 (2)0.0542 (12)
N230.4089 (3)0.07833 (19)0.1989 (3)0.0590 (12)
N240.3344 (3)0.18031 (19)0.2355 (2)0.0561 (12)
C250.0682 (5)0.2588 (3)0.3156 (4)0.0729 (19)
H25A0.09710.29650.30820.109*
H25B0.08380.24520.35250.109*
H25C0.00510.26410.31330.109*
C260.0798 (4)0.2387 (3)0.2163 (3)0.0652 (16)
H26A0.11620.27430.21150.078*
H26B0.09880.20940.18870.078*
C270.0129 (5)0.2549 (3)0.2043 (5)0.086 (3)
O280.0724 (5)0.2184 (4)0.2053 (7)0.192 (7)
N290.0314 (5)0.3097 (3)0.1920 (4)0.095 (2)
H29A0.08530.31990.18470.114*
H29B0.01010.33640.19110.114*
C300.0242 (5)0.1319 (3)0.3353 (4)0.0745 (19)
H30A0.07790.11800.35360.089*
H30B0.00310.16660.35610.089*
C310.0430 (4)0.0839 (3)0.3396 (4)0.0700 (18)
H31A0.09280.09450.31590.084*
H31B0.01770.04700.32510.084*
C320.0758 (4)0.0725 (3)0.3954 (3)0.0650 (16)
O330.0791 (3)0.1147 (2)0.4321 (3)0.0742 (13)
N340.1014 (4)0.0199 (2)0.4080 (3)0.0750 (16)
H34A0.12100.01240.44120.090*
H34B0.09920.00850.38340.090*
C350.0048 (4)0.0491 (3)0.2056 (3)0.0675 (17)
H35A0.00890.02670.17130.101*
H35B0.03370.08730.20120.101*
H35C0.03300.02690.23510.101*
C360.0585 (5)0.0776 (3)0.1890 (4)0.081 (2)
H36A0.04490.07230.22790.121*
H36B0.07000.11940.18180.121*
H36C0.00910.06450.16670.121*
C370.1443 (5)0.0300 (4)0.1111 (4)0.079 (2)
H37A0.19540.00420.10550.094*
H37B0.15930.06850.09440.094*
C380.0796 (9)0.0070 (16)0.0795 (6)0.222 (12)
O390.0160 (5)0.0346 (5)0.0562 (4)0.135 (3)
N400.0863 (17)0.0582 (8)0.0739 (7)0.217 (11)
H40A0.04700.07770.05490.260*
H40B0.12940.07720.08960.260*
C410.2158 (4)0.1053 (2)0.2481 (3)0.0636 (15)
H41A0.18350.07980.27400.076*
H41B0.18100.14140.24230.076*
C420.3017 (4)0.1224 (3)0.2742 (4)0.0735 (19)
H42A0.33720.14410.24690.088*
H42B0.33370.08620.28440.088*
C430.2903 (6)0.1603 (5)0.3243 (5)0.094 (3)
O440.2331 (5)0.2024 (5)0.3230 (5)0.156 (5)
N450.3481 (7)0.1548 (4)0.3617 (4)0.110 (3)
H45A0.35070.18060.38860.133*
H45B0.38520.12530.36040.133*
C460.4986 (5)0.0323 (3)0.0911 (4)0.079 (2)
H46A0.45910.00190.07710.119*
H46B0.55340.03090.07070.119*
H46C0.47180.07120.08640.119*
C470.5659 (4)0.0360 (2)0.1594 (4)0.075 (2)
H47A0.53040.06870.14550.113*
H47B0.57890.04260.19820.113*
H47C0.62030.03390.13860.113*
C480.6196 (4)0.0670 (3)0.2265 (4)0.075 (2)
H48A0.59650.03330.24790.090*
H48B0.61840.10220.25060.090*
C490.7140 (5)0.0539 (3)0.2108 (5)0.094 (3)
H49A0.71520.02700.17880.113*
H49B0.74350.03400.24180.113*
C500.7623 (6)0.1113 (4)0.1967 (8)0.113 (4)
O510.7711 (6)0.1499 (3)0.2351 (5)0.131 (3)
N520.7891 (7)0.1191 (4)0.1489 (5)0.119 (3)
H52A0.81540.15220.14010.143*
H52B0.78160.09150.12400.143*
C530.5710 (4)0.2056 (3)0.2023 (4)0.0699 (19)
H53A0.60090.20860.23770.105*
H53B0.56000.24530.18790.105*
H53C0.60750.18370.17640.105*
C540.4012 (4)0.3009 (3)0.1798 (3)0.0650 (17)
H54A0.34420.29400.16300.097*
H54B0.44650.28310.15700.097*
H54C0.41150.34340.18290.097*
C550.4745 (4)0.3029 (2)0.2729 (3)0.0574 (14)
H55A0.52920.30410.25150.069*
H55B0.45670.34410.28010.069*
C560.4925 (4)0.2721 (2)0.3282 (3)0.0642 (17)
H56A0.43720.26720.34840.077*
H56B0.51720.23250.32130.077*
C570.5550 (4)0.3075 (2)0.3624 (3)0.0660 (17)
O580.6283 (3)0.3197 (2)0.3449 (3)0.0769 (14)
N590.5257 (4)0.3286 (2)0.4108 (3)0.0718 (16)
H590.47210.32040.42080.086*
C600.2713 (4)0.3384 (2)0.2601 (3)0.0615 (16)
H60A0.31330.36600.24310.074*
H60B0.22060.33500.23530.074*
C610.2414 (4)0.3635 (2)0.3158 (3)0.0612 (16)
O620.2715 (3)0.34728 (18)0.3591 (2)0.0619 (11)
N630.1829 (4)0.4086 (2)0.3097 (3)0.0727 (16)
H63A0.16450.42820.33860.087*
H63B0.16370.41800.27680.087*
CP10.5791 (6)0.3642 (3)0.4468 (4)0.077 (2)
HP1A0.54040.38630.47190.092*
HP1B0.61070.39340.42420.092*
CP20.6455 (5)0.3301 (3)0.4814 (4)0.0710 (18)
HP20.68190.30510.45660.085*
CP30.7040 (7)0.3705 (3)0.5140 (4)0.085 (2)
HP3A0.66890.40090.53200.128*
HP3B0.74600.38930.48930.128*
HP3C0.73520.34750.54180.128*
P10.60672 (13)0.22373 (7)0.52041 (10)0.0716 (5)
OP40.6947 (4)0.2065 (2)0.5346 (3)0.0773 (14)
OP50.5361 (4)0.2006 (2)0.5566 (3)0.0901 (17)
OP20.5879 (3)0.20618 (15)0.4576 (2)0.0627 (11)
OP30.5967 (4)0.29279 (18)0.5171 (2)0.0704 (12)
CR10.4966 (4)0.0696 (2)0.4046 (3)0.0608 (16)
HR10.50480.03520.42980.073*
CR20.4847 (4)0.1260 (2)0.4380 (3)0.0627 (16)
HR20.45680.11770.47420.075*
CR30.5783 (4)0.1448 (2)0.4447 (3)0.0619 (16)
HR30.60670.12040.47380.074*
CR40.6171 (4)0.1303 (2)0.3900 (3)0.0639 (16)
HR40.60580.16320.36360.077*
CR50.7137 (4)0.1171 (3)0.3922 (4)0.083 (2)
HR5A0.74570.15350.40200.099*
HR5B0.72490.08750.42120.099*
OR60.5714 (3)0.07777 (18)0.3727 (2)0.0663 (12)
OR70.4362 (3)0.16687 (16)0.4071 (2)0.0659 (12)
HR70.41530.19620.42460.099*
OR80.7454 (4)0.0950 (3)0.3401 (3)0.0984 (19)
HR80.75230.10970.30940.148*
NB10.4236 (3)0.0586 (2)0.3684 (3)0.0609 (13)
CB20.4104 (4)0.0858 (2)0.3199 (3)0.0629 (16)
HB20.45210.11040.30250.075*
NB30.3297 (3)0.07388 (18)0.2987 (3)0.0587 (12)
CB40.2079 (4)0.0147 (2)0.3418 (3)0.0605 (14)
HB40.16670.02240.31380.073*
CB50.1861 (4)0.0219 (2)0.3869 (3)0.0616 (15)
CB60.2442 (4)0.0301 (2)0.4305 (3)0.0653 (16)
CB70.3264 (4)0.0040 (2)0.4288 (3)0.0614 (15)
HB70.36670.00930.45790.074*
CB80.3475 (4)0.0296 (2)0.3833 (3)0.0612 (15)
CB90.2893 (4)0.0388 (2)0.3394 (3)0.0591 (14)
CB100.0984 (5)0.0512 (3)0.3892 (4)0.0743 (18)
H10A0.06950.04720.35360.111*
H10B0.06300.03230.41770.111*
H10C0.10570.09310.39800.111*
CB110.2213 (6)0.0686 (4)0.4787 (4)0.079 (2)
H11A0.21570.10960.46650.119*
H11B0.16610.05540.49460.119*
H11C0.26720.06580.50650.119*
Cl10.10747 (14)0.41923 (8)0.18799 (11)0.0868 (6)
Cl20.7208 (3)0.03744 (15)0.0252 (3)0.181 (2)
Li10.7361 (8)0.1345 (5)0.5690 (6)0.075 (3)
Li20.1961 (2)0.23267 (12)0.23852 (15)0.126 (8)
OW10.2184 (2)0.25436 (12)0.31769 (15)0.161 (4)
H1W10.18280.24710.34800.242*
H1W20.26870.27380.32930.242*
OW20.8701 (2)0.23998 (12)0.53811 (15)0.0850 (16)
H2W10.87510.24510.50020.127*
H2W20.81140.23620.54730.127*
OW30.3922 (2)0.26573 (12)0.57769 (15)0.116 (3)
H3W10.44960.25240.57490.174*
H3W20.39120.30670.57380.174*
OW40.8278 (2)0.09434 (12)0.53061 (15)0.0928 (18)
H4W10.82030.05390.52450.139*
H4W20.86420.10980.50350.139*
OW50.6508 (2)0.06867 (12)0.56974 (15)0.141 (4)
H5W10.59360.06100.55880.212*
H5W20.68850.04420.55010.212*
OW60.3103 (2)0.47370 (12)0.16651 (15)0.175 (5)
H6W10.30150.51420.16150.263*
H6W20.25680.45560.17320.263*
OW70.2014 (16)0.2705 (10)0.4101 (8)0.145 (6)*0.50
OW8A0.5223 (10)0.0766 (6)0.3888 (5)0.111 (4)*0.60
OW8B0.5129 (17)0.0612 (11)0.3174 (9)0.126 (7)*0.40
OW90.315 (2)0.2603 (14)0.0180 (11)0.186 (10)*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co0.0350 (3)0.0278 (3)0.1032 (6)0.0020 (3)0.0036 (4)0.0003 (3)
NX0.042 (2)0.034 (2)0.102 (4)0.0056 (18)0.007 (2)0.006 (2)
O1X10.089 (6)0.038 (3)0.086 (5)0.011 (4)0.014 (4)0.004 (3)
O2X10.055 (4)0.056 (4)0.095 (5)0.012 (3)0.002 (4)0.016 (3)
O1X20.037 (6)0.090 (9)0.166 (14)0.029 (6)0.003 (7)0.040 (10)
O2X20.022 (5)0.097 (10)0.142 (12)0.007 (5)0.002 (6)0.009 (9)
C10.032 (2)0.030 (2)0.107 (4)0.0035 (18)0.002 (3)0.001 (2)
C20.039 (3)0.033 (2)0.115 (5)0.002 (2)0.008 (3)0.006 (3)
C30.038 (3)0.032 (2)0.106 (4)0.0023 (19)0.001 (3)0.002 (3)
C40.040 (3)0.036 (2)0.097 (4)0.001 (2)0.004 (3)0.000 (3)
C50.033 (2)0.041 (2)0.094 (4)0.0020 (19)0.002 (3)0.002 (3)
C60.037 (3)0.041 (3)0.097 (4)0.002 (2)0.004 (3)0.005 (3)
C70.044 (3)0.040 (3)0.108 (5)0.007 (2)0.001 (3)0.007 (3)
C80.037 (3)0.037 (3)0.116 (5)0.006 (2)0.001 (3)0.004 (3)
C90.041 (3)0.033 (2)0.111 (5)0.005 (2)0.008 (3)0.001 (3)
C100.038 (3)0.024 (2)0.131 (6)0.0046 (19)0.004 (3)0.010 (3)
C110.039 (3)0.029 (2)0.106 (5)0.007 (2)0.004 (3)0.002 (2)
C120.040 (3)0.031 (2)0.135 (6)0.000 (2)0.003 (3)0.007 (3)
C130.038 (3)0.027 (2)0.123 (5)0.002 (2)0.008 (3)0.005 (3)
C140.035 (3)0.028 (2)0.120 (5)0.0029 (19)0.000 (3)0.009 (3)
C150.032 (2)0.031 (2)0.120 (5)0.0059 (19)0.002 (3)0.003 (3)
C160.039 (3)0.026 (2)0.103 (4)0.0039 (18)0.001 (3)0.000 (2)
C170.037 (3)0.031 (2)0.103 (5)0.0043 (19)0.002 (3)0.001 (2)
C180.039 (3)0.024 (2)0.111 (5)0.0003 (18)0.005 (3)0.001 (2)
C190.036 (2)0.026 (2)0.105 (4)0.0018 (18)0.007 (3)0.006 (2)
C200.045 (3)0.044 (3)0.087 (4)0.005 (2)0.000 (3)0.001 (3)
N210.041 (2)0.0310 (19)0.097 (3)0.0076 (17)0.005 (2)0.004 (2)
N220.035 (2)0.0264 (18)0.101 (4)0.0006 (16)0.001 (2)0.0037 (19)
N230.038 (2)0.0271 (18)0.112 (4)0.0081 (17)0.001 (2)0.007 (2)
N240.037 (2)0.035 (2)0.096 (4)0.0024 (17)0.000 (2)0.006 (2)
C250.049 (3)0.041 (3)0.130 (6)0.002 (2)0.013 (4)0.010 (3)
C260.045 (3)0.039 (3)0.111 (5)0.007 (2)0.002 (3)0.004 (3)
C270.047 (4)0.046 (3)0.165 (8)0.003 (3)0.001 (4)0.015 (4)
O280.054 (3)0.089 (5)0.433 (19)0.019 (3)0.055 (7)0.119 (8)
N290.055 (3)0.062 (4)0.166 (7)0.019 (3)0.009 (4)0.020 (4)
C300.063 (4)0.053 (3)0.107 (5)0.021 (3)0.008 (4)0.010 (3)
C310.043 (3)0.049 (3)0.117 (6)0.013 (3)0.000 (3)0.001 (3)
C320.038 (3)0.056 (3)0.102 (5)0.000 (2)0.000 (3)0.016 (3)
O330.050 (2)0.046 (2)0.126 (4)0.0091 (18)0.003 (3)0.006 (2)
N340.061 (3)0.044 (3)0.119 (5)0.004 (2)0.008 (3)0.009 (3)
C350.033 (3)0.065 (4)0.104 (5)0.007 (2)0.003 (3)0.008 (3)
C360.048 (3)0.056 (3)0.138 (7)0.020 (3)0.012 (4)0.002 (4)
C370.064 (4)0.066 (4)0.106 (6)0.025 (3)0.001 (4)0.009 (4)
C380.059 (7)0.50 (4)0.105 (9)0.026 (13)0.002 (7)0.012 (15)
O390.060 (4)0.175 (9)0.170 (7)0.026 (5)0.016 (4)0.034 (7)
N400.30 (3)0.167 (14)0.181 (13)0.111 (17)0.011 (14)0.031 (11)
C410.038 (3)0.036 (2)0.117 (5)0.007 (2)0.002 (3)0.004 (3)
C420.040 (3)0.042 (3)0.138 (6)0.001 (2)0.010 (4)0.002 (3)
C430.046 (4)0.103 (6)0.132 (7)0.016 (4)0.009 (5)0.017 (5)
O440.063 (4)0.164 (8)0.241 (11)0.025 (5)0.029 (5)0.119 (8)
N450.121 (7)0.079 (5)0.131 (6)0.047 (5)0.030 (6)0.011 (4)
C460.052 (4)0.057 (4)0.129 (7)0.007 (3)0.011 (4)0.012 (4)
C470.043 (3)0.032 (2)0.150 (7)0.002 (2)0.008 (4)0.014 (3)
C480.041 (3)0.041 (3)0.143 (6)0.001 (2)0.010 (4)0.010 (3)
C490.043 (3)0.037 (3)0.203 (9)0.000 (2)0.006 (5)0.024 (4)
C500.053 (4)0.052 (4)0.233 (14)0.008 (3)0.008 (7)0.006 (6)
O510.091 (5)0.075 (4)0.227 (9)0.031 (4)0.018 (6)0.012 (5)
N520.104 (7)0.081 (5)0.173 (9)0.020 (5)0.030 (7)0.006 (5)
C530.033 (3)0.037 (3)0.140 (6)0.008 (2)0.002 (3)0.006 (3)
C540.042 (3)0.037 (2)0.116 (5)0.003 (2)0.004 (3)0.013 (3)
C550.041 (3)0.026 (2)0.105 (4)0.0004 (18)0.003 (3)0.003 (2)
C560.052 (3)0.025 (2)0.115 (5)0.008 (2)0.018 (3)0.008 (3)
C570.055 (3)0.028 (2)0.115 (5)0.006 (2)0.014 (3)0.006 (3)
O580.054 (3)0.059 (3)0.117 (4)0.011 (2)0.007 (3)0.003 (2)
N590.059 (3)0.034 (2)0.123 (5)0.008 (2)0.006 (3)0.003 (3)
C600.047 (3)0.030 (2)0.107 (5)0.004 (2)0.004 (3)0.002 (2)
C610.041 (3)0.029 (2)0.114 (5)0.005 (2)0.008 (3)0.003 (3)
O620.043 (2)0.0408 (19)0.102 (3)0.0055 (16)0.005 (2)0.0001 (19)
N630.046 (3)0.036 (2)0.136 (5)0.013 (2)0.002 (3)0.002 (3)
CP10.085 (5)0.043 (3)0.102 (5)0.000 (3)0.008 (4)0.002 (3)
CP20.061 (4)0.046 (3)0.106 (5)0.015 (3)0.003 (4)0.002 (3)
CP30.089 (6)0.056 (4)0.111 (6)0.016 (4)0.008 (5)0.001 (4)
P10.0564 (9)0.0368 (7)0.1215 (15)0.0038 (6)0.0085 (10)0.0013 (8)
OP40.061 (3)0.046 (2)0.125 (4)0.007 (2)0.021 (3)0.002 (2)
OP50.063 (3)0.049 (2)0.159 (5)0.007 (2)0.003 (3)0.009 (3)
OP20.051 (2)0.0254 (16)0.111 (3)0.0050 (15)0.021 (2)0.0002 (17)
OP30.070 (3)0.0361 (19)0.105 (3)0.0008 (19)0.003 (3)0.002 (2)
CR10.042 (3)0.028 (2)0.112 (5)0.001 (2)0.021 (3)0.000 (2)
CR20.050 (3)0.025 (2)0.113 (5)0.002 (2)0.017 (3)0.002 (3)
CR30.046 (3)0.026 (2)0.114 (5)0.002 (2)0.020 (3)0.004 (3)
CR40.037 (3)0.038 (3)0.117 (5)0.000 (2)0.012 (3)0.006 (3)
CR50.037 (3)0.061 (4)0.151 (7)0.004 (3)0.010 (4)0.012 (4)
OR60.039 (2)0.0379 (18)0.122 (4)0.0033 (15)0.011 (2)0.009 (2)
OR70.053 (2)0.0281 (16)0.117 (3)0.0069 (16)0.016 (2)0.0044 (18)
OR80.055 (3)0.082 (4)0.159 (6)0.008 (3)0.002 (3)0.013 (4)
NB10.038 (2)0.039 (2)0.105 (4)0.0043 (18)0.015 (3)0.006 (2)
CB20.041 (3)0.029 (2)0.119 (5)0.0004 (19)0.010 (3)0.005 (3)
NB30.039 (2)0.0285 (19)0.109 (4)0.0077 (17)0.001 (2)0.003 (2)
CB40.047 (3)0.026 (2)0.108 (4)0.002 (2)0.006 (3)0.001 (2)
CB50.050 (3)0.033 (2)0.103 (4)0.003 (2)0.003 (3)0.000 (2)
CB60.053 (3)0.034 (2)0.109 (5)0.006 (2)0.002 (3)0.004 (3)
CB70.047 (3)0.033 (2)0.104 (5)0.000 (2)0.008 (3)0.001 (3)
CB80.054 (3)0.028 (2)0.102 (5)0.005 (2)0.010 (3)0.000 (2)
CB90.036 (3)0.029 (2)0.113 (4)0.004 (2)0.006 (3)0.002 (2)
CB100.047 (3)0.063 (4)0.113 (5)0.006 (3)0.001 (4)0.013 (4)
CB110.065 (5)0.069 (4)0.104 (5)0.008 (3)0.003 (4)0.014 (4)
Cl10.0704 (11)0.0564 (9)0.1336 (17)0.0086 (8)0.0075 (11)0.0169 (9)
Cl20.120 (3)0.0781 (17)0.346 (7)0.0040 (17)0.032 (4)0.018 (3)
Li10.052 (6)0.048 (5)0.124 (9)0.003 (4)0.011 (6)0.008 (6)
Li20.074 (9)0.051 (7)0.25 (2)0.012 (6)0.002 (13)0.005 (10)
OW10.181 (10)0.079 (4)0.223 (10)0.054 (6)0.015 (9)0.028 (6)
OW20.055 (3)0.051 (2)0.149 (5)0.012 (2)0.001 (3)0.006 (3)
OW30.073 (4)0.056 (3)0.219 (8)0.016 (3)0.035 (5)0.033 (4)
OW40.099 (4)0.057 (3)0.123 (4)0.020 (3)0.017 (4)0.009 (3)
OW50.129 (7)0.166 (8)0.129 (6)0.079 (7)0.038 (5)0.034 (6)
OW60.185 (12)0.112 (6)0.229 (11)0.058 (8)0.034 (10)0.050 (7)
Geometric parameters (Å, º) top
Co—N211.873 (5)C46—H46C0.9800
Co—N241.894 (5)C47—H47A0.9800
Co—N221.920 (4)C47—H47B0.9800
Co—N231.919 (5)C47—H47C0.9800
Co—NX1.942 (6)C48—C491.531 (10)
Co—NB31.992 (6)C48—H48A0.9900
NX—O2X11.220 (9)C48—H48B0.9900
NX—O1X11.217 (9)C49—C501.538 (12)
NX—O2X21.230 (13)C49—H49A0.9900
NX—O1X21.324 (15)C49—H49B0.9900
O1X1—O2X21.068 (17)C50—N521.248 (18)
O2X1—O1X21.363 (16)C50—O511.290 (17)
O2X1—O2X21.730 (15)N52—H52A0.8800
C1—N211.525 (7)N52—H52B0.8800
C1—C201.532 (10)C53—H53A0.9800
C1—C191.559 (8)C53—H53B0.9800
C1—C21.569 (7)C53—H53C0.9800
C2—C251.524 (10)C54—H54A0.9800
C2—C261.533 (11)C54—H54B0.9800
C2—C31.590 (7)C54—H54C0.9800
C3—C41.517 (8)C55—C561.543 (10)
C3—C301.515 (12)C55—H55A0.9900
C3—H31.0000C55—H55B0.9900
C4—N211.319 (7)C56—C571.505 (9)
C4—C51.431 (8)C56—H56A0.9900
C5—C61.382 (8)C56—H56B0.9900
C5—C351.508 (8)C57—O581.239 (9)
C6—N221.393 (7)C57—N591.350 (11)
C6—C71.543 (8)N59—CP11.448 (10)
C7—C361.530 (9)N59—H590.8800
C7—C371.562 (13)C60—C611.542 (10)
C7—C81.558 (9)C60—H60A0.9900
C8—C91.508 (7)C60—H60B0.9900
C8—C411.537 (11)C61—O621.210 (9)
C8—H81.0000C61—N631.371 (7)
C9—N221.342 (7)O62—Li1i1.881 (16)
C9—C101.376 (9)N63—H63A0.8800
C10—C111.400 (7)N63—H63B0.8800
C10—H100.9500CP1—CP21.533 (11)
C11—N231.347 (7)CP1—HP1A0.9900
C11—C121.510 (9)CP1—HP1B0.9900
C12—C471.512 (8)CP2—OP31.426 (9)
C12—C461.554 (14)CP2—CP31.512 (11)
C12—C131.568 (8)CP2—HP21.0000
C13—C141.506 (8)CP3—HP3A0.9800
C13—C481.525 (12)CP3—HP3B0.9800
C13—H131.0000CP3—HP3C0.9800
C14—N231.396 (7)P1—OP41.451 (6)
C14—C151.395 (7)P1—OP51.495 (7)
C15—C161.424 (8)P1—OP31.576 (4)
C15—C531.511 (7)P1—OP21.608 (6)
C16—N241.311 (7)P1—Li13.076 (12)
C16—C171.563 (7)OP4—Li11.943 (12)
C17—C541.545 (10)OP2—CR31.434 (6)
C17—C181.548 (8)CR1—OR61.401 (9)
C17—C551.554 (8)CR1—NB11.449 (8)
C18—C191.529 (7)CR1—CR21.526 (8)
C18—C601.542 (7)CR1—HR11.0000
C18—H181.0000CR2—OR71.409 (7)
C19—N241.476 (7)CR2—CR31.511 (8)
C19—H191.0000CR2—HR21.0000
C20—H20A0.9800CR3—CR41.497 (12)
C20—H20B0.9800CR3—HR31.0000
C20—H20C0.9800CR4—OR61.447 (7)
C25—H25A0.9800CR4—CR51.516 (8)
C25—H25B0.9800CR4—HR41.0000
C25—H25C0.9800CR5—OR81.452 (12)
C26—C271.500 (9)CR5—HR5A0.9900
C26—H26A0.9900CR5—HR5B0.9900
C26—H26B0.9900OR7—HR70.8535
C27—O281.235 (10)OR8—HR80.8252
C27—N291.309 (10)NB1—CB21.348 (9)
N29—H29A0.8800NB1—CB81.391 (8)
N29—H29B0.8800CB2—NB31.372 (8)
C30—C311.505 (8)CB2—HB20.9500
C30—H30A0.9900NB3—CB91.416 (8)
C30—H30B0.9900CB4—CB91.367 (8)
C31—C321.474 (12)CB4—CB51.418 (10)
C31—H31A0.9900CB4—HB40.9500
C31—H31B0.9900CB5—CB61.401 (10)
C32—N341.293 (10)CB5—CB101.504 (9)
C32—O331.310 (9)CB6—CB71.397 (9)
N34—H34A0.8800CB6—CB111.507 (11)
N34—H34B0.8800CB7—CB81.385 (10)
C35—H35A0.9800CB7—HB70.9500
C35—H35B0.9800CB8—CB91.411 (9)
C35—H35C0.9800CB10—H10A0.9800
C36—H36A0.9800CB10—H10B0.9800
C36—H36B0.9800CB10—H10C0.9800
C36—H36C0.9800CB11—H11A0.9800
C37—C381.36 (2)CB11—H11B0.9800
C37—H37A0.9900CB11—H11C0.9800
C37—H37B0.9900Li1—O62ii1.881 (16)
C38—O391.29 (2)Li1—OW41.922 (14)
C38—N401.49 (4)Li1—OW51.987 (12)
N40—H40A0.8800Li1—H5W22.2225
N40—H40B0.8800OW1—H1W10.9351
C41—C421.517 (9)OW1—H1W20.9338
C41—H41A0.9900OW2—H2W10.9354
C41—H41B0.9900OW2—H2W20.9353
C42—C431.504 (13)OW3—H3W10.9357
C42—H42A0.9900OW3—H3W20.9351
C42—H42B0.9900OW4—H4W10.9354
C43—N451.279 (13)OW4—H4W20.9351
C43—O441.297 (13)OW5—H5W10.9356
N45—H45A0.8800OW5—H5W20.9353
N45—H45B0.8800OW6—H6W10.9356
C46—H46A0.9800OW6—H6W20.9342
C46—H46B0.9800OW8A—OW8B1.78 (3)
N21—Co—N2482.7 (2)H42A—C42—H42B107.8
N21—Co—N2290.05 (19)N45—C43—O44124.1 (10)
N24—Co—N22171.6 (2)N45—C43—C42116.2 (9)
N21—Co—N23173.96 (19)O44—C43—C42118.6 (9)
N24—Co—N2391.4 (2)C43—N45—H45A119.9
N22—Co—N2395.92 (19)C43—N45—H45B120.1
N21—Co—NX92.0 (2)H45A—N45—H45B120.0
N24—Co—NX88.0 (2)C12—C46—H46A109.5
N22—Co—NX88.1 (2)C12—C46—H46B109.5
N23—Co—NX89.1 (2)H46A—C46—H46B109.5
N21—Co—NB391.0 (2)C12—C46—H46C109.5
N24—Co—NB394.9 (2)H46A—C46—H46C109.5
N22—Co—NB389.4 (2)H46B—C46—H46C109.5
N23—Co—NB388.2 (2)C12—C47—H47A109.4
NX—Co—NB3176.1 (2)C12—C47—H47B109.5
O2X1—NX—O1X1122.4 (8)H47A—C47—H47B109.5
O2X1—NX—O2X289.9 (10)C12—C47—H47C109.5
O1X1—NX—O2X251.8 (9)H47A—C47—H47C109.5
O2X1—NX—O1X264.7 (10)H47B—C47—H47C109.5
O1X1—NX—O1X290.3 (9)C13—C48—C49114.2 (8)
O2X2—NX—O1X2113.0 (11)C13—C48—H48A108.7
O2X1—NX—Co115.4 (5)C49—C48—H48A108.7
O1X1—NX—Co121.7 (6)C13—C48—H48B108.7
O2X2—NX—Co125.6 (9)C49—C48—H48B108.7
O1X2—NX—Co121.3 (8)H48A—C48—H48B107.6
O2X2—O1X1—NX64.7 (8)C48—C49—C50110.5 (6)
NX—O2X1—O1X261.4 (9)C48—C49—H49A109.6
NX—O2X1—O2X245.3 (7)C50—C49—H49A109.6
O1X2—O2X1—O2X286.2 (9)C48—C49—H49B109.5
NX—O1X2—O2X154.0 (6)C50—C49—H49B109.5
O1X1—O2X2—NX63.5 (8)H49A—C49—H49B108.1
O1X1—O2X2—O2X196.6 (9)N52—C50—O51123.2 (9)
NX—O2X2—O2X144.9 (6)N52—C50—C49119.3 (12)
N21—C1—C20113.2 (5)O51—C50—C49117.5 (13)
N21—C1—C19101.0 (5)C50—N52—H52A120.0
C20—C1—C19108.5 (5)C50—N52—H52B120.0
N21—C1—C2101.8 (4)H52A—N52—H52B120.0
C20—C1—C2113.3 (6)C15—C53—H53A109.5
C19—C1—C2118.4 (5)C15—C53—H53B109.4
C25—C2—C26107.9 (5)H53A—C53—H53B109.5
C25—C2—C1115.0 (6)C15—C53—H53C109.5
C26—C2—C1111.2 (5)H53A—C53—H53C109.5
C25—C2—C3113.9 (6)H53B—C53—H53C109.5
C26—C2—C3107.8 (6)C17—C54—H54A109.5
C1—C2—C3100.8 (4)C17—C54—H54B109.5
C4—C3—C30113.8 (5)H54A—C54—H54B109.5
C4—C3—C2100.7 (4)C17—C54—H54C109.4
C30—C3—C2116.1 (6)H54A—C54—H54C109.5
C4—C3—H3108.6H54B—C54—H54C109.5
C30—C3—H3108.6C56—C55—C17114.3 (4)
C2—C3—H3108.6C56—C55—H55A108.7
N21—C4—C5122.5 (6)C17—C55—H55A108.7
N21—C4—C3111.5 (5)C56—C55—H55B108.7
C5—C4—C3125.9 (5)C17—C55—H55B108.7
C6—C5—C4122.2 (5)H55A—C55—H55B107.6
C6—C5—C35120.4 (6)C57—C56—C55111.1 (5)
C4—C5—C35117.4 (5)C57—C56—H56A109.4
C5—C6—N22123.2 (5)C55—C56—H56A109.4
C5—C6—C7128.6 (5)C57—C56—H56B109.4
N22—C6—C7108.2 (5)C55—C56—H56B109.4
C36—C7—C37111.2 (6)H56A—C56—H56B108.0
C36—C7—C6117.6 (6)O58—C57—N59121.7 (6)
C37—C7—C6108.3 (6)O58—C57—C56120.6 (8)
C36—C7—C8111.3 (5)N59—C57—C56117.4 (6)
C37—C7—C8108.6 (6)C57—N59—CP1122.5 (7)
C6—C7—C898.8 (5)C57—N59—H59118.8
C9—C8—C41112.0 (6)CP1—N59—H59118.7
C9—C8—C7100.9 (5)C61—C60—C18111.4 (6)
C41—C8—C7114.1 (5)C61—C60—H60A109.3
C9—C8—H8109.9C18—C60—H60A109.3
C41—C8—H8109.8C61—C60—H60B109.3
C7—C8—H8109.9C18—C60—H60B109.3
N22—C9—C10127.1 (5)H60A—C60—H60B108.0
N22—C9—C8109.0 (5)O62—C61—N63124.9 (7)
C10—C9—C8123.9 (5)O62—C61—C60122.9 (5)
C9—C10—C11125.4 (5)N63—C61—C60112.0 (7)
C9—C10—H10117.3C61—O62—Li1i129.5 (6)
C11—C10—H10117.3C61—N63—H63A120.0
N23—C11—C10123.4 (5)C61—N63—H63B120.0
N23—C11—C12112.9 (5)H63A—N63—H63B120.0
C10—C11—C12123.4 (5)N59—CP1—CP2115.5 (5)
C11—C12—C47115.4 (6)N59—CP1—HP1A108.4
C11—C12—C46106.4 (6)CP2—CP1—HP1A108.4
C47—C12—C46109.2 (7)N59—CP1—HP1B108.4
C11—C12—C1399.7 (5)CP2—CP1—HP1B108.4
C47—C12—C13116.9 (6)HP1A—CP1—HP1B107.5
C46—C12—C13108.4 (6)OP3—CP2—CP3110.6 (7)
C14—C13—C48109.7 (6)OP3—CP2—CP1106.5 (6)
C14—C13—C12102.9 (5)CP3—CP2—CP1112.3 (6)
C48—C13—C12114.9 (5)OP3—CP2—HP2109.1
C14—C13—H13109.7CP3—CP2—HP2109.1
C48—C13—H13109.7CP1—CP2—HP2109.1
C12—C13—H13109.7CP2—CP3—HP3A109.5
N23—C14—C15125.1 (5)CP2—CP3—HP3B109.5
N23—C14—C13110.0 (4)HP3A—CP3—HP3B109.5
C15—C14—C13124.7 (5)CP2—CP3—HP3C109.5
C14—C15—C16122.0 (5)HP3A—CP3—HP3C109.5
C14—C15—C53117.7 (5)HP3B—CP3—HP3C109.5
C16—C15—C53120.3 (5)OP4—P1—OP5116.2 (4)
N24—C16—C15124.0 (4)OP4—P1—OP3111.8 (3)
N24—C16—C17109.2 (5)OP5—P1—OP3108.0 (3)
C15—C16—C17126.4 (5)OP4—P1—OP2109.2 (3)
C54—C17—C18111.9 (5)OP5—P1—OP2110.2 (3)
C54—C17—C16106.4 (5)OP3—P1—OP2100.3 (3)
C18—C17—C16101.5 (4)OP4—P1—Li129.2 (3)
C54—C17—C55109.7 (5)OP5—P1—Li190.7 (4)
C18—C17—C55109.7 (5)OP3—P1—Li1137.5 (3)
C16—C17—C55117.4 (5)OP2—P1—Li1108.7 (3)
C19—C18—C60117.3 (5)P1—OP4—Li1129.4 (5)
C19—C18—C17102.6 (5)CR3—OP2—P1117.9 (4)
C60—C18—C17113.1 (5)CP2—OP3—P1124.7 (5)
C19—C18—H18107.8OR6—CR1—NB1108.8 (6)
C60—C18—H18107.8OR6—CR1—CR2106.4 (5)
C17—C18—H18107.8NB1—CR1—CR2112.1 (5)
N24—C19—C18102.9 (4)OR6—CR1—HR1109.8
N24—C19—C1105.9 (4)NB1—CR1—HR1109.9
C18—C19—C1121.0 (6)CR2—CR1—HR1109.8
N24—C19—H19108.8OR7—CR2—CR3112.2 (5)
C18—C19—H19108.8OR7—CR2—CR1109.3 (6)
C1—C19—H19108.8CR3—CR2—CR1100.5 (5)
C1—C20—H20A109.5OR7—CR2—HR2111.5
C1—C20—H20B109.5CR3—CR2—HR2111.5
H20A—C20—H20B109.5CR1—CR2—HR2111.5
C1—C20—H20C109.5OP2—CR3—CR4111.6 (5)
H20A—C20—H20C109.5OP2—CR3—CR2113.3 (5)
H20B—C20—H20C109.5CR4—CR3—CR2102.7 (6)
C4—N21—C1111.4 (5)OP2—CR3—HR3109.7
C4—N21—Co131.0 (4)CR4—CR3—HR3109.7
C1—N21—Co117.5 (3)CR2—CR3—HR3109.7
C9—N22—C6110.6 (5)OR6—CR4—CR3104.2 (5)
C9—N22—Co122.3 (4)OR6—CR4—CR5108.9 (5)
C6—N22—Co125.9 (4)CR3—CR4—CR5113.7 (7)
C11—N23—C14108.8 (5)OR6—CR4—HR4109.9
C11—N23—Co124.8 (4)CR3—CR4—HR4109.9
C14—N23—Co126.4 (4)CR5—CR4—HR4109.9
C16—N24—C19112.7 (4)OR8—CR5—CR4111.5 (7)
C16—N24—Co131.0 (4)OR8—CR5—HR5A109.3
C19—N24—Co115.3 (3)CR4—CR5—HR5A109.3
C2—C25—H25A109.5OR8—CR5—HR5B109.3
C2—C25—H25B109.5CR4—CR5—HR5B109.3
H25A—C25—H25B109.5HR5A—CR5—HR5B108.0
C2—C25—H25C109.5CR1—OR6—CR4110.3 (5)
H25A—C25—H25C109.5CR2—OR7—HR7116.4
H25B—C25—H25C109.5CR5—OR8—HR8134.2
C27—C26—C2115.9 (6)CB2—NB1—CB8108.5 (5)
C27—C26—H26A108.3CB2—NB1—CR1124.9 (5)
C2—C26—H26A108.3CB8—NB1—CR1125.0 (6)
C27—C26—H26B108.3NB1—CB2—NB3112.2 (6)
C2—C26—H26B108.3NB1—CB2—HB2123.9
H26A—C26—H26B107.4NB3—CB2—HB2123.9
O28—C27—N29118.7 (7)CB2—NB3—CB9104.1 (6)
O28—C27—C26122.4 (6)CB2—NB3—Co121.1 (5)
N29—C27—C26118.9 (7)CB9—NB3—Co134.7 (4)
C27—N29—H29A120.0CB9—CB4—CB5119.0 (6)
C27—N29—H29B120.0CB9—CB4—HB4120.5
H29A—N29—H29B120.0CB5—CB4—HB4120.5
C31—C30—C3116.4 (7)CB6—CB5—CB4121.0 (6)
C31—C30—H30A108.2CB6—CB5—CB10119.0 (6)
C3—C30—H30A108.2CB4—CB5—CB10120.0 (6)
C31—C30—H30B108.2CB7—CB6—CB5119.9 (6)
C3—C30—H30B108.2CB7—CB6—CB11118.7 (7)
H30A—C30—H30B107.3CB5—CB6—CB11121.3 (6)
C32—C31—C30115.3 (7)CB8—CB7—CB6118.0 (6)
C32—C31—H31A108.5CB8—CB7—HB7121.0
C30—C31—H31A108.5CB6—CB7—HB7121.0
C32—C31—H31B108.4NB1—CB8—CB7131.8 (6)
C30—C31—H31B108.4NB1—CB8—CB9105.5 (6)
H31A—C31—H31B107.5CB7—CB8—CB9122.7 (6)
N34—C32—O33120.0 (7)CB4—CB9—CB8119.3 (6)
N34—C32—C31119.1 (6)CB4—CB9—NB3131.1 (6)
O33—C32—C31120.9 (6)CB8—CB9—NB3109.6 (5)
C32—N34—H34A120.0CB5—CB10—H10A109.5
C32—N34—H34B120.0CB5—CB10—H10B109.4
H34A—N34—H34B120.0H10A—CB10—H10B109.5
C5—C35—H35A109.5CB5—CB10—H10C109.5
C5—C35—H35B109.4H10A—CB10—H10C109.5
H35A—C35—H35B109.5H10B—CB10—H10C109.5
C5—C35—H35C109.5CB6—CB11—H11A109.5
H35A—C35—H35C109.5CB6—CB11—H11B109.5
H35B—C35—H35C109.5H11A—CB11—H11B109.5
C7—C36—H36A109.5CB6—CB11—H11C109.4
C7—C36—H36B109.5H11A—CB11—H11C109.5
H36A—C36—H36B109.5H11B—CB11—H11C109.5
C7—C36—H36C109.4O62ii—Li1—OW4110.2 (6)
H36A—C36—H36C109.5O62ii—Li1—OP4108.2 (6)
H36B—C36—H36C109.5OW4—Li1—OP4115.4 (8)
C38—C37—C7125.5 (9)O62ii—Li1—OW5110.3 (7)
C38—C37—H37A106.8OW4—Li1—OW597.7 (6)
C7—C37—H37A106.0OP4—Li1—OW5114.7 (6)
C38—C37—H37B105.0O62ii—Li1—P1113.7 (5)
C7—C37—H37B106.0OW4—Li1—P1126.8 (7)
H37A—C37—H37B106.3OP4—Li1—P121.4 (2)
O39—C38—N40119.6 (19)OW5—Li1—P194.0 (4)
O39—C38—C37128 (3)O62ii—Li1—H5W2119.4
N40—C38—C37112 (2)OW4—Li1—H5W272.8
C38—N40—H40A119.8OP4—Li1—H5W2125.2
C38—N40—H40B120.2OW5—Li1—H5W224.9
H40A—N40—H40B120.0P1—Li1—H5W2108.2
C42—C41—C8114.8 (5)H1W1—OW1—H1W2109.2
C42—C41—H41A108.6H2W1—OW2—H2W2109.1
C8—C41—H41A108.6H3W1—OW3—H3W2109.2
C42—C41—H41B108.6Li1—OW4—H4W1116.8
C8—C41—H41B108.6Li1—OW4—H4W2127.3
H41A—C41—H41B107.6H4W1—OW4—H4W2109.2
C43—C42—C41112.7 (6)Li1—OW5—H5W1139.3
C43—C42—H42A109.0Li1—OW5—H5W291.8
C41—C42—H42A109.1H5W1—OW5—H5W2109.1
C43—C42—H42B109.1H6W1—OW6—H6W2109.2
C41—C42—H42B109.0
Symmetry codes: (i) x1/2, y+1/2, z+1; (ii) x+1/2, y+1/2, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N29—H29A···O44iii0.882.343.138 (11)151
N29—H29B···Cl10.882.403.277 (8)172
N34—H34B···Cl1iv0.882.393.271 (7)174
N40—H40B···O2X20.881.752.61 (3)165
N40—H40B···O2X10.882.553.35 (3)152
N45—H45B···OW8A0.882.483.282 (19)152
N52—H52A···OW7v0.882.152.89 (2)141
N52—H52B···Cl20.882.863.692 (14)158
N59—H59···OW2i0.882.313.114 (7)152
N63—H63A···OW5i0.882.253.025 (9)148
N63—H63B···Cl10.882.333.195 (8)167
OR7—HR7···OW2i0.851.842.698 (5)180
OR8—HR8···O510.832.052.872 (13)177
OW1—H1W1···OW3i0.942.173.100 (6)175
OW1—H1W2···O58vi0.931.932.863 (7)173
OW2—H2W1···OW3ii0.941.932.847 (7)165
OW2—H2W2···OP40.941.942.805 (6)153
OW3—H3W1···OP50.941.832.711 (7)156
OW3—H3W2···O33ii0.941.842.758 (5)165
OW4—H4W1···Cl2vii0.942.173.083 (4)166
OW4—H4W2···O33viii0.941.952.835 (7)157
OW5—H5W1···O39ix0.941.792.700 (8)163
OW5—H5W2···Cl2vii0.942.403.297 (5)162
OW6—H6W1···OR8v0.941.972.886 (7)165
OW6—H6W1···OR6v0.942.573.131 (5)119
OW6—H6W2···Cl10.932.473.396 (4)173
Symmetry codes: (i) x1/2, y+1/2, z+1; (ii) x+1/2, y+1/2, z+1; (iii) x, y+1/2, z+1/2; (iv) x, y1/2, z+1/2; (v) x+1, y+1/2, z+1/2; (vi) x1, y, z; (vii) x+3/2, y, z+1/2; (viii) x+1, y, z; (ix) x+1/2, y, z+1/2.
(NO2CblNaCl) top
Crystal data top
(C62H88CoN14O16P)·(NaCl)·6.7(H2O)Dx = 1.183 Mg m3
Mr = 1554.51Synchrotron radiation, λ = 0.80000 Å
Orthorhombic, p212121Cell parameters from three frames with I>20sigma(I) reflections
a = 15.912 (5) Åθ = not available–not available°
b = 22.180 (8) ŵ = 0.32 mm1
c = 24.725 (4) ÅT = 100 K
V = 8726 (4) Å3Prism, red
Z = 40.3 × 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, ItalyRint = 0.025
Si111 monochromatorθmax = 29.8°, θmin = 2.1°
60 frames rotaton 3=B0 phi scansh = 1818
16313 measured reflectionsk = 2727
15335 independent reflectionsl = 2727
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.121H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.336Calculated w = 1/[σ2(Fo2) + (0.2P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.53(Δ/σ)max = 1.368
15335 reflectionsΔρmax = 0.94 e Å3
918 parametersΔρmin = 0.91 e Å3
6 restraintsAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methodsAbsolute 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
xyzUiso*/UeqOcc. (<1)
Co0.27258 (4)0.10565 (3)0.23083 (3)0.0592 (2)
NX0.2512 (3)0.1230 (2)0.1563 (2)0.0699 (12)
O1X0.2054 (4)0.1635 (3)0.1404 (3)0.1080 (19)
O2X0.2849 (5)0.0903 (3)0.1190 (2)0.1022 (17)
C10.1535 (4)0.1894 (3)0.2784 (3)0.0723 (15)
C20.0590 (5)0.2047 (4)0.2646 (3)0.091 (2)
C30.0196 (4)0.1410 (4)0.2635 (3)0.0872 (19)
H30.02690.14090.23620.105*
C40.0924 (4)0.1041 (4)0.2410 (3)0.0778 (16)
C50.0812 (4)0.0464 (4)0.2152 (3)0.087 (2)
C60.1481 (5)0.0100 (3)0.2071 (3)0.0808 (18)
C70.1501 (7)0.0545 (4)0.1806 (6)0.124 (4)
C80.2335 (5)0.0787 (3)0.2049 (4)0.0880 (19)
H80.26100.10640.17830.106*
C90.2834 (4)0.0201 (3)0.2084 (3)0.0742 (15)
C100.3704 (5)0.0166 (3)0.2002 (3)0.0759 (15)
H100.39960.05340.19460.091*
C110.4172 (4)0.0359 (3)0.1996 (3)0.0744 (15)
C120.5051 (5)0.0417 (4)0.1789 (4)0.092 (2)
C130.5358 (4)0.0998 (4)0.2062 (3)0.0850 (18)
H130.57250.12280.18060.102*
C140.4525 (4)0.1325 (3)0.2132 (3)0.0717 (14)
C150.4448 (4)0.1932 (3)0.2241 (3)0.0676 (13)
C160.3653 (4)0.2207 (3)0.2381 (3)0.0656 (13)
C170.3465 (5)0.2880 (3)0.2454 (3)0.0750 (16)
C180.2582 (5)0.2838 (3)0.2752 (3)0.0795 (17)
H180.26720.27600.31460.095*
C190.2207 (4)0.2278 (3)0.2486 (3)0.0694 (14)
H190.19910.23870.21190.083*
C200.1740 (5)0.1845 (4)0.3383 (3)0.0830 (18)
H20A0.15990.14400.35120.125*
H20B0.14120.21440.35850.125*
H20C0.23410.19200.34390.125*
N210.1639 (3)0.1291 (3)0.2501 (2)0.0687 (12)
N220.2329 (3)0.0264 (2)0.2163 (2)0.0690 (11)
N230.3871 (3)0.0903 (2)0.2140 (2)0.0648 (11)
N240.2963 (3)0.1872 (2)0.24249 (19)0.0620 (10)
C250.0178 (6)0.2489 (5)0.3079 (4)0.112 (3)
H25A0.04340.24920.30330.168*
H25B0.03970.28980.30260.168*
H25C0.03160.23510.34450.168*
C260.0497 (5)0.2323 (5)0.2072 (3)0.091 (2)
H26A0.08020.27120.20640.110*
H26B0.07760.20510.18100.110*
C270.0393 (6)0.2433 (5)0.1880 (4)0.102 (3)
O280.0978 (7)0.2099 (7)0.1928 (9)0.279 (12)
N290.0584 (6)0.2985 (5)0.1767 (5)0.133 (4)
H29A0.11140.30910.17310.160*
H29B0.01840.32560.17260.160*
C300.0133 (4)0.1105 (6)0.3166 (4)0.108 (3)
H30A0.02340.12140.34740.130*
H30B0.01270.06610.31260.130*
C310.1063 (5)0.1330 (9)0.3277 (5)0.160 (7)
H31A0.14420.12210.29750.192*
H31B0.10800.17720.33310.192*
C320.1322 (6)0.0968 (9)0.3838 (6)0.139 (5)
O330.1261 (8)0.1304 (8)0.4256 (7)0.204 (6)
N340.1619 (12)0.0450 (7)0.3828 (9)0.197 (8)
H34A0.18110.02850.41270.236*
H34B0.16370.02490.35220.236*
C350.0097 (6)0.0329 (6)0.1986 (5)0.124 (4)
H35A0.01040.01640.16180.186*
H35B0.04260.07020.19960.186*
H35C0.03410.00350.22360.186*
C360.0747 (7)0.0971 (5)0.1994 (9)0.164 (7)
H36A0.07520.10070.23890.246*
H36B0.08160.13710.18320.246*
H36C0.02120.07960.18770.246*
C370.1573 (15)0.0482 (6)0.1219 (8)0.210 (11)
H3AI0.21600.03460.11620.252*0.70
H3BI0.15550.09020.10840.252*0.70
C38I0.1088 (11)0.0140 (7)0.0818 (6)0.108 (4)*0.70
O39I0.0449 (8)0.0442 (5)0.0598 (5)0.120 (3)*0.70
N40I0.1208 (9)0.0443 (6)0.0693 (5)0.111 (3)*0.70
H4AI0.08650.06250.04660.133*0.70
H4BI0.16290.06430.08370.133*0.70
C38J0.1307 (10)0.1110 (7)0.1052 (6)0.052 (3)*0.30
O39J0.0600 (13)0.1382 (8)0.0977 (7)0.087 (4)*0.30
N40J0.2027 (11)0.1345 (7)0.0935 (6)0.064 (3)*0.30
H4AJ0.20530.17100.07970.076*0.30
H4BJ0.24920.11400.09940.076*0.30
C410.2273 (5)0.1099 (3)0.2599 (4)0.091 (2)
H41A0.19580.08350.28500.110*
H41B0.19500.14780.25570.110*
C420.3116 (5)0.1242 (3)0.2842 (4)0.091 (2)
H42A0.34320.08630.28950.110*
H42B0.34370.14970.25870.110*
C430.3044 (7)0.1578 (5)0.3398 (5)0.111 (3)
O440.2436 (6)0.1910 (5)0.3489 (4)0.158 (4)
N450.3656 (7)0.1520 (6)0.3715 (5)0.142 (4)
H45A0.36670.17220.40220.170*
H45B0.40730.12770.36310.170*
C460.5016 (6)0.0474 (4)0.1181 (4)0.097 (2)
H46A0.47160.01280.10290.146*
H46B0.55890.04860.10350.146*
H46C0.47210.08470.10830.146*
C470.5582 (6)0.0154 (4)0.1908 (7)0.133 (4)
H47A0.55460.02520.22940.200*
H47B0.61690.00790.18100.200*
H47C0.53650.04930.16950.200*
C480.5788 (5)0.0949 (5)0.2612 (4)0.105 (3)
H48A0.54160.06940.28370.126*
H48B0.57670.13580.27720.126*
C490.6763 (9)0.0697 (10)0.2720 (9)0.242 (15)
H49A0.69600.07900.30910.291*
H49B0.68110.02580.26540.291*
C500.7228 (12)0.1062 (9)0.2297 (8)0.76 (8)
O510.7513 (9)0.0742 (6)0.1924 (6)0.189 (5)
N520.7286 (6)0.1626 (7)0.2384 (8)0.198 (8)
H52A0.75670.18570.21570.238*
H52B0.70460.17860.26710.238*
C530.5216 (5)0.2339 (4)0.2188 (4)0.091 (2)
H53A0.53820.23650.18070.136*
H53B0.56810.21700.24000.136*
H53C0.50790.27420.23230.136*
C540.3430 (8)0.3163 (4)0.1884 (3)0.104 (3)
H54A0.35410.35970.19100.156*
H54B0.28720.30980.17270.156*
H54C0.38560.29740.16520.156*
C550.4115 (5)0.3231 (3)0.2795 (3)0.0785 (17)
H55A0.46430.32600.25850.094*
H55B0.39020.36470.28470.094*
C560.4319 (5)0.2973 (3)0.3341 (3)0.0849 (19)
H56A0.44160.25340.33080.102*
H56B0.38400.30380.35890.102*
C570.5114 (7)0.3280 (4)0.3572 (4)0.097 (3)
O580.5787 (4)0.3285 (3)0.3354 (3)0.0942 (15)
N590.4974 (5)0.3569 (4)0.4053 (3)0.099 (2)
H590.44650.35760.41910.118*
C600.2011 (6)0.3388 (3)0.2680 (5)0.102 (3)
H60A0.20610.35380.23040.122*
H60B0.14200.32670.27400.122*
C610.2243 (5)0.3896 (4)0.3075 (4)0.099 (2)
O620.2501 (7)0.3792 (4)0.3508 (4)0.154 (4)
N630.2119 (4)0.4435 (4)0.2885 (5)0.113 (3)
H63A0.22300.47520.30860.135*
H63B0.19240.44820.25550.135*
CP10.5665 (6)0.3870 (4)0.4342 (4)0.103 (3)
HP1A0.54420.42300.45300.124*
HP1B0.60870.40090.40760.124*
CP20.6090 (6)0.3465 (5)0.4750 (4)0.102 (3)
HP20.63520.31100.45670.122*
CP30.6734 (6)0.3809 (5)0.5067 (4)0.101 (2)
HP3A0.64510.40860.53160.151*
HP3B0.70900.40400.48180.151*
HP3C0.70830.35270.52730.151*
P10.53119 (17)0.25936 (14)0.52831 (11)0.1064 (8)
OP20.5082 (4)0.2321 (3)0.4688 (3)0.0990 (17)
OP30.5423 (4)0.3266 (3)0.5130 (2)0.0983 (17)
OP40.6079 (5)0.2324 (4)0.5477 (3)0.122 (2)
OP50.4577 (6)0.2563 (5)0.5659 (4)0.142 (3)
CR10.4420 (4)0.0852 (3)0.4205 (3)0.0754 (15)
HR10.44850.05220.44770.091*
CR20.4179 (4)0.1442 (3)0.4479 (3)0.0728 (15)
HR20.38300.13690.48090.087*
CR30.5074 (5)0.1680 (4)0.4631 (3)0.089 (2)
HR30.52940.14780.49630.106*
CR40.5584 (4)0.1519 (4)0.4146 (4)0.090 (2)
HR40.55590.18490.38710.108*
CR50.6510 (7)0.1347 (9)0.4267 (7)0.163 (7)
HR5A0.67680.12040.39260.196*
HR5B0.68120.17190.43750.196*
OR60.5200 (3)0.0960 (3)0.3927 (2)0.0878 (14)
OR70.3776 (3)0.1827 (2)0.4121 (2)0.0741 (10)
HR70.34340.20450.42900.111*
OR80.6641 (6)0.0955 (6)0.4623 (4)0.162 (4)
HR80.70400.10670.48150.244*
NB10.3804 (3)0.0687 (2)0.3791 (2)0.0672 (11)
CB20.3715 (3)0.0959 (3)0.3310 (2)0.0645 (12)
HB20.41170.12260.31580.077*
NB30.2992 (3)0.0806 (2)0.3072 (2)0.0623 (10)
CB40.1791 (4)0.0157 (3)0.3426 (3)0.0699 (14)
HB40.14320.02100.31220.084*
CB50.1539 (4)0.0192 (3)0.3866 (3)0.0762 (15)
CB60.2076 (5)0.0272 (4)0.4323 (3)0.0862 (19)
CB70.2862 (4)0.0001 (3)0.4323 (3)0.0792 (16)
HB70.32380.00610.46170.095*
CB80.3087 (4)0.0354 (3)0.3896 (3)0.0653 (13)
CB90.2588 (4)0.0428 (2)0.3441 (3)0.0634 (12)
CB100.0666 (6)0.0495 (5)0.3869 (5)0.111 (3)
H10A0.02290.01850.38980.167*
H10B0.06260.07700.41780.167*
H10C0.05880.07220.35320.167*
CB110.1798 (8)0.0667 (6)0.4793 (4)0.120 (4)
H11A0.22730.07310.50380.180*
H11B0.16030.10560.46540.180*
H11C0.13390.04680.49880.180*
Na10.6985 (6)0.1374 (6)0.5513 (4)0.211 (4)
Cl10.3367 (6)0.3775 (6)0.4478 (4)0.471 (13)
OW10.6945 (6)0.2446 (6)0.3344 (4)0.241 (8)
H1W10.73820.24750.35960.361*
H1W20.65680.27640.33990.361*
OW20.8075 (2)0.28885 (18)0.43132 (17)0.251 (13)0.70
OW30.2196 (2)0.26276 (18)0.02918 (17)0.1123 (19)
H3W10.18730.29450.04280.169*
H3W20.27140.26200.04700.169*
OW40.5151 (2)0.05564 (18)0.36289 (17)0.275 (11)
H4W10.56930.06570.35140.412*
H4W20.51400.01510.37330.412*
OW50.1363 (2)0.04266 (18)0.30950 (17)0.288 (12)
H5W10.13540.08110.32500.432*
H5W20.19100.02730.31130.432*
OW60.1218 (2)0.34751 (18)0.12075 (17)0.113 (2)
H6W10.17010.32900.10080.170*
H6W20.09660.36860.09450.170*
OW70.7681 (2)0.03715 (18)0.09898 (17)0.223 (7)
H7W10.75900.05560.13250.335*
H7W20.80930.05860.08010.335*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co0.0390 (4)0.0672 (4)0.0713 (4)0.0040 (3)0.0074 (3)0.0064 (3)
NX0.061 (3)0.078 (3)0.070 (3)0.005 (2)0.008 (2)0.013 (2)
O1X0.095 (4)0.127 (4)0.102 (4)0.030 (4)0.015 (3)0.002 (3)
O2X0.112 (5)0.117 (4)0.078 (3)0.014 (3)0.002 (3)0.024 (3)
C10.048 (3)0.098 (4)0.071 (3)0.016 (3)0.011 (2)0.014 (3)
C20.051 (4)0.133 (6)0.089 (5)0.027 (4)0.015 (3)0.003 (4)
C30.049 (3)0.124 (6)0.089 (5)0.016 (3)0.015 (3)0.006 (4)
C40.045 (3)0.104 (4)0.084 (4)0.009 (3)0.014 (3)0.002 (3)
C50.049 (3)0.106 (5)0.105 (5)0.019 (3)0.024 (3)0.004 (4)
C60.062 (4)0.074 (3)0.106 (5)0.021 (3)0.030 (3)0.001 (3)
C70.101 (7)0.080 (4)0.192 (11)0.021 (4)0.081 (7)0.016 (5)
C80.073 (4)0.066 (3)0.125 (6)0.013 (3)0.013 (4)0.012 (3)
C90.062 (4)0.075 (3)0.085 (4)0.011 (3)0.011 (3)0.006 (3)
C100.067 (4)0.064 (3)0.096 (4)0.002 (3)0.002 (3)0.005 (3)
C110.055 (3)0.070 (3)0.098 (4)0.000 (3)0.003 (3)0.003 (3)
C120.059 (4)0.091 (4)0.125 (6)0.009 (3)0.016 (4)0.013 (4)
C130.050 (3)0.097 (4)0.108 (5)0.011 (3)0.022 (3)0.016 (4)
C140.046 (3)0.078 (3)0.091 (4)0.009 (2)0.006 (3)0.001 (3)
C150.061 (3)0.066 (3)0.076 (3)0.009 (2)0.004 (3)0.007 (2)
C160.055 (3)0.067 (3)0.075 (3)0.003 (2)0.012 (2)0.003 (2)
C170.072 (4)0.071 (3)0.082 (4)0.005 (3)0.028 (3)0.007 (3)
C180.077 (4)0.080 (3)0.082 (4)0.021 (3)0.030 (3)0.013 (3)
C190.056 (3)0.080 (3)0.072 (3)0.018 (3)0.018 (2)0.012 (2)
C200.060 (4)0.103 (5)0.087 (4)0.025 (3)0.007 (3)0.008 (3)
N210.040 (2)0.089 (3)0.077 (3)0.000 (2)0.012 (2)0.000 (2)
N220.047 (2)0.070 (2)0.089 (3)0.010 (2)0.015 (2)0.000 (2)
N230.045 (2)0.065 (2)0.085 (3)0.0035 (18)0.005 (2)0.0038 (19)
N240.045 (2)0.074 (2)0.067 (3)0.0053 (18)0.0143 (17)0.0056 (18)
C250.081 (6)0.146 (8)0.108 (6)0.055 (6)0.004 (4)0.014 (5)
C260.056 (4)0.127 (6)0.091 (5)0.033 (4)0.018 (3)0.002 (4)
C270.062 (5)0.128 (6)0.117 (6)0.027 (5)0.029 (4)0.012 (5)
O280.093 (6)0.227 (12)0.52 (3)0.036 (7)0.151 (12)0.187 (16)
N290.102 (6)0.131 (6)0.168 (8)0.056 (5)0.051 (6)0.016 (6)
C300.035 (3)0.186 (10)0.105 (5)0.011 (4)0.003 (3)0.015 (6)
C310.041 (4)0.31 (2)0.130 (8)0.016 (7)0.000 (4)0.062 (10)
C320.055 (5)0.215 (15)0.146 (10)0.030 (7)0.023 (5)0.001 (10)
O330.113 (8)0.284 (18)0.215 (13)0.008 (10)0.053 (8)0.029 (13)
N340.190 (16)0.160 (11)0.241 (19)0.049 (12)0.072 (14)0.021 (11)
C350.061 (5)0.150 (8)0.161 (9)0.033 (5)0.053 (6)0.003 (7)
C360.087 (6)0.102 (6)0.30 (2)0.035 (5)0.084 (10)0.033 (9)
C370.29 (2)0.113 (8)0.222 (17)0.013 (11)0.177 (18)0.048 (9)
C410.067 (4)0.067 (3)0.140 (6)0.019 (3)0.004 (4)0.002 (3)
C420.071 (4)0.072 (3)0.131 (6)0.009 (3)0.017 (4)0.005 (3)
C430.086 (6)0.111 (6)0.137 (8)0.005 (5)0.032 (6)0.005 (5)
O440.119 (7)0.189 (8)0.167 (8)0.047 (6)0.046 (6)0.070 (7)
N450.114 (7)0.158 (8)0.154 (9)0.004 (7)0.036 (7)0.034 (7)
C460.090 (5)0.110 (5)0.093 (5)0.006 (4)0.022 (4)0.001 (4)
C470.057 (4)0.095 (5)0.248 (14)0.018 (4)0.036 (6)0.012 (7)
C480.051 (4)0.133 (7)0.132 (7)0.007 (4)0.009 (4)0.002 (5)
C490.084 (8)0.34 (3)0.31 (3)0.080 (13)0.076 (12)0.20 (2)
C500.81 (10)0.81 (10)0.65 (8)0.69 (10)0.67 (9)0.46 (8)
O510.151 (10)0.191 (10)0.224 (15)0.022 (8)0.028 (10)0.020 (9)
N520.052 (5)0.213 (14)0.33 (2)0.011 (6)0.035 (9)0.034 (14)
C530.066 (4)0.089 (4)0.118 (6)0.028 (3)0.002 (4)0.007 (4)
C540.141 (8)0.087 (4)0.084 (5)0.002 (5)0.042 (5)0.012 (3)
C550.090 (5)0.064 (3)0.081 (4)0.007 (3)0.025 (3)0.003 (2)
C560.082 (5)0.082 (4)0.091 (4)0.013 (3)0.033 (4)0.004 (3)
C570.104 (7)0.093 (4)0.095 (5)0.021 (4)0.050 (5)0.009 (4)
O580.077 (4)0.103 (3)0.103 (4)0.019 (3)0.015 (3)0.007 (3)
N590.089 (5)0.114 (5)0.094 (4)0.030 (4)0.034 (4)0.014 (3)
C600.089 (5)0.081 (4)0.136 (7)0.028 (4)0.030 (5)0.024 (4)
C610.068 (4)0.097 (5)0.133 (7)0.024 (4)0.011 (4)0.031 (4)
O620.161 (8)0.160 (6)0.140 (6)0.055 (6)0.058 (6)0.064 (5)
N630.060 (4)0.107 (5)0.172 (8)0.000 (3)0.018 (4)0.031 (5)
CP10.087 (5)0.117 (6)0.104 (5)0.034 (5)0.030 (4)0.013 (4)
CP20.079 (5)0.114 (6)0.113 (6)0.013 (4)0.029 (5)0.026 (5)
CP30.092 (5)0.122 (6)0.089 (5)0.029 (5)0.029 (4)0.014 (4)
P10.0881 (15)0.1315 (18)0.0995 (15)0.0314 (14)0.0227 (11)0.0147 (12)
OP20.077 (3)0.109 (4)0.112 (4)0.026 (3)0.028 (3)0.011 (3)
OP30.080 (4)0.123 (4)0.093 (4)0.030 (3)0.012 (3)0.024 (3)
OP40.092 (4)0.135 (5)0.138 (6)0.014 (4)0.046 (4)0.007 (4)
OP50.117 (6)0.159 (7)0.149 (7)0.046 (5)0.027 (5)0.009 (5)
CR10.057 (3)0.085 (4)0.085 (4)0.004 (3)0.011 (3)0.002 (3)
CR20.041 (3)0.090 (4)0.087 (4)0.009 (3)0.013 (3)0.005 (3)
CR30.063 (4)0.101 (5)0.102 (5)0.010 (3)0.036 (4)0.013 (4)
CR40.033 (3)0.116 (5)0.121 (6)0.009 (3)0.015 (3)0.014 (4)
CR50.055 (5)0.258 (19)0.177 (13)0.014 (8)0.047 (7)0.078 (13)
OR60.041 (2)0.114 (4)0.108 (3)0.004 (2)0.012 (2)0.020 (3)
OR70.050 (2)0.084 (2)0.088 (3)0.0046 (19)0.0101 (19)0.0032 (19)
OR80.108 (6)0.222 (11)0.157 (8)0.062 (7)0.062 (6)0.037 (7)
NB10.042 (2)0.076 (3)0.083 (3)0.000 (2)0.004 (2)0.006 (2)
CB20.039 (2)0.078 (3)0.077 (3)0.002 (2)0.013 (2)0.001 (2)
NB30.037 (2)0.071 (2)0.078 (3)0.0045 (18)0.0032 (19)0.008 (2)
CB40.043 (3)0.085 (3)0.081 (4)0.009 (3)0.006 (2)0.008 (3)
CB50.057 (3)0.091 (4)0.081 (4)0.018 (3)0.003 (3)0.002 (3)
CB60.074 (4)0.091 (4)0.094 (5)0.013 (3)0.004 (3)0.016 (3)
CB70.059 (4)0.087 (4)0.092 (4)0.006 (3)0.011 (3)0.008 (3)
CB80.048 (3)0.069 (3)0.080 (3)0.004 (2)0.006 (2)0.001 (2)
CB90.046 (3)0.066 (3)0.079 (3)0.001 (2)0.007 (2)0.001 (2)
CB100.071 (5)0.141 (7)0.121 (7)0.049 (5)0.000 (4)0.013 (5)
CB110.123 (8)0.135 (8)0.103 (6)0.043 (7)0.011 (5)0.034 (5)
Na10.168 (7)0.293 (11)0.173 (7)0.027 (7)0.016 (5)0.030 (7)
Cl10.188 (7)0.97 (4)0.260 (11)0.043 (16)0.021 (7)0.149 (19)
OW10.218 (15)0.31 (2)0.189 (13)0.112 (15)0.037 (12)0.036 (13)
OW20.138 (12)0.48 (4)0.139 (12)0.143 (19)0.030 (9)0.091 (17)
OW30.095 (4)0.149 (5)0.094 (4)0.022 (4)0.000 (3)0.003 (3)
OW40.119 (8)0.168 (9)0.54 (3)0.001 (7)0.064 (13)0.129 (15)
OW50.39 (3)0.193 (13)0.29 (2)0.108 (17)0.07 (2)0.060 (13)
OW60.085 (4)0.137 (5)0.118 (4)0.002 (3)0.041 (3)0.055 (4)
OW70.139 (8)0.153 (8)0.38 (2)0.032 (7)0.059 (11)0.104 (11)
Geometric parameters (Å, º) top
Co—N211.868 (5)C47—H47A0.9800
Co—N241.870 (5)C47—H47B0.9800
Co—N231.900 (5)C47—H47C0.9800
Co—N221.902 (5)C48—C491.67 (2)
Co—NX1.912 (5)C48—H48A0.9900
Co—NB32.014 (5)C48—H48B0.9900
NX—O1X1.221 (8)C49—C501.515 (19)
NX—O2X1.292 (8)C49—H49A0.9900
C1—C201.522 (10)C49—H49B0.9900
C1—N211.518 (9)C50—O511.249 (17)
C1—C191.552 (11)C50—N521.274 (17)
C1—C21.577 (8)O51—H7W11.5416
C2—C31.546 (13)N52—H52A0.8800
C2—C261.554 (12)N52—H52B0.8800
C2—C251.594 (12)C53—H53A0.9801
C3—C41.522 (10)C53—H53B0.9801
C3—C301.569 (13)C53—H53C0.9801
C3—H31.0000C54—H54A0.9800
C4—N211.285 (8)C54—H54B0.9800
C4—C51.443 (12)C54—H54C0.9800
C5—C61.351 (12)C55—C561.500 (10)
C5—C351.533 (9)C55—H55A0.9900
C6—N221.415 (8)C55—H55B0.9900
C6—C71.573 (11)C56—C571.547 (10)
C7—C371.46 (3)C56—H56A0.9900
C7—C81.553 (12)C56—H56B0.9900
C7—C361.596 (17)C57—O581.199 (13)
C8—C91.526 (9)C57—N591.370 (13)
C8—C411.529 (13)N59—CP11.470 (9)
C8—H81.0000N59—H590.8800
C9—N221.321 (9)C60—C611.538 (11)
C9—C101.401 (10)C60—H60A0.9900
C10—C111.383 (9)C60—H60B0.9900
C10—H100.9500C61—O621.169 (13)
C11—N231.345 (8)C61—N631.299 (13)
C11—C121.494 (10)O62—Na1ii2.581 (15)
C12—C461.511 (14)N63—H63A0.8800
C12—C131.535 (11)N63—H63B0.8800
C12—C471.550 (12)CP1—CP21.511 (14)
C13—C141.521 (10)CP1—HP1A0.9900
C13—C481.527 (13)CP1—HP1B0.9900
C13—H131.0000CP2—CP31.499 (10)
C14—C151.377 (9)CP2—OP31.484 (13)
C14—N231.401 (8)CP2—HP21.0000
C15—C161.448 (9)CP3—HP3A0.9800
C15—C531.524 (9)CP3—HP3B0.9800
C16—N241.330 (8)CP3—HP3C0.9800
C16—C171.532 (8)P1—OP41.441 (8)
C17—C551.546 (8)P1—OP51.495 (9)
C17—C541.544 (10)P1—OP31.550 (7)
C17—C181.589 (12)P1—OP21.632 (6)
C18—C191.527 (9)OP2—CR31.429 (11)
C18—C601.532 (9)OP4—Na12.554 (15)
C18—H181.0000CR1—OR61.437 (9)
C19—N241.511 (7)CR1—NB11.463 (8)
C19—H191.0000CR1—CR21.523 (10)
C20—H20A0.9800CR1—HR11.0000
C20—H20B0.9800CR2—OR71.386 (9)
C20—H20C0.9800CR2—CR31.565 (8)
C25—H25A0.9800CR2—HR21.0000
C25—H25B0.9800CR3—CR41.491 (13)
C25—H25C0.9800CR3—HR31.0000
C26—C271.513 (10)CR4—OR61.484 (10)
C26—H26A0.9900CR4—CR51.551 (12)
C26—H26B0.9900CR4—HR41.0000
C27—O281.195 (15)CR5—OR81.26 (2)
C27—N291.293 (14)CR5—HR5A0.9900
N29—H29A0.8800CR5—HR5B0.9900
N29—H29B0.8800OR7—HR70.8400
C30—C311.585 (12)OR8—Na12.450 (13)
C30—H30A0.9900OR8—HR80.8298
C30—H30B0.9900NB1—CB21.341 (8)
C31—C321.66 (2)NB1—CB81.383 (8)
C31—H31A0.9900CB2—NB31.336 (7)
C31—H31B0.9900CB2—HB20.9500
C32—N341.24 (2)NB3—CB91.395 (8)
C32—O331.28 (2)CB4—CB91.404 (8)
N34—H34A0.8800CB4—CB51.394 (10)
N34—H34B0.8800CB4—HB40.9500
C35—H35A0.9800CB5—CB61.429 (11)
C35—H35B0.9800CB5—CB101.543 (9)
C35—H35C0.9800CB6—CB71.388 (10)
C36—H36A0.9800CB6—CB111.519 (11)
C36—H36B0.9800CB7—CB81.365 (10)
C36—H36C0.9800CB7—HB70.9500
C37—C38I1.47 (2)CB8—CB91.388 (8)
C37—C38J1.514 (19)CB10—H10A0.9801
C37—H3AI0.9900CB10—H10B0.9801
C37—H3BI0.9900CB10—H10C0.9801
C38I—N40I1.342 (19)CB11—H11A0.9800
C38I—O39I1.33 (2)CB11—H11B0.9800
N40I—H4AI0.8800CB11—H11C0.9800
N40I—H4BI0.8800Na1—Cl1iii2.224 (14)
C38J—N40J1.29 (2)Na1—O62iii2.581 (15)
C38J—O39J1.29 (3)Na1—OW3iv2.628 (12)
N40J—OW2i1.814 (16)Na1—HR81.8577
N40J—H4AJ0.8800Cl1—Na1ii2.224 (14)
N40J—H4BJ0.8800OW1—H1W10.9356
C41—C421.504 (12)OW1—H1W20.9357
C41—H41A0.9900OW2—N40Jiv1.814 (16)
C41—H41B0.9900OW3—Na1i2.628 (12)
C42—C431.567 (16)OW3—H3W10.9350
C42—H42A0.9900OW3—H3W20.9354
C42—H42B0.9900OW4—H4W10.9360
C43—O441.236 (14)OW4—H4W20.9357
C43—N451.258 (14)OW5—H5W10.9352
N45—H45A0.8800OW5—H5W20.9356
N45—H45B0.8800OW6—H6W11.0021
C46—H46A0.9800OW6—H6W20.8957
C46—H46B0.9800OW7—H7W10.9356
C46—H46C0.9800OW7—H7W20.9353
N21—Co—N2483.0 (2)C43—C42—H42B109.0
N21—Co—N23173.7 (2)H42A—C42—H42B107.8
N24—Co—N2390.8 (2)O44—C43—N45123.5 (12)
N21—Co—N2289.9 (2)O44—C43—C42120.1 (9)
N24—Co—N22171.9 (2)N45—C43—C42116.2 (10)
N23—Co—N2296.4 (2)C43—N45—H45A120.0
N21—Co—NX91.4 (2)C43—N45—H45B120.0
N24—Co—NX89.4 (2)H45A—N45—H45B120.0
N23—Co—NX89.8 (2)C12—C46—H46A109.4
N22—Co—NX86.9 (2)C12—C46—H46B109.5
N21—Co—NB391.9 (2)H46A—C46—H46B109.5
N24—Co—NB394.6 (2)C12—C46—H46C109.6
N23—Co—NB387.4 (2)H46A—C46—H46C109.5
N22—Co—NB389.6 (2)H46B—C46—H46C109.5
NX—Co—NB3175.2 (2)C12—C47—H47A109.4
O1X—NX—O2X115.5 (6)C12—C47—H47B109.5
O1X—NX—Co124.4 (5)H47A—C47—H47B109.5
O2X—NX—Co120.1 (5)C12—C47—H47C109.5
C20—C1—N21111.2 (6)H47A—C47—H47C109.5
C20—C1—C19110.7 (6)H47B—C47—H47C109.5
N21—C1—C19100.9 (5)C13—C48—C49125.6 (10)
C20—C1—C2115.4 (6)C13—C48—H48A105.9
N21—C1—C2101.2 (5)C49—C48—H48A105.8
C19—C1—C2115.9 (6)C13—C48—H48B106.0
C3—C2—C26107.7 (7)C49—C48—H48B105.9
C3—C2—C1101.2 (6)H48A—C48—H48B106.3
C26—C2—C1111.9 (7)C50—C49—C4899.5 (18)
C3—C2—C25114.1 (8)C50—C49—H49A111.8
C26—C2—C25109.3 (7)C48—C49—H49A111.9
C1—C2—C25112.4 (6)C50—C49—H49B112.1
C4—C3—C2100.9 (6)C48—C49—H49B111.8
C4—C3—C30109.1 (7)H49A—C49—H49B109.5
C2—C3—C30120.9 (7)O51—C50—N52131 (2)
C4—C3—H3108.5O51—C50—C49112.7 (17)
C2—C3—H3108.4N52—C50—C49116.4 (18)
C30—C3—H3108.4C50—O51—H7W1153.0
N21—C4—C5124.6 (7)C50—N52—H52A120.0
N21—C4—C3112.3 (6)C50—N52—H52B120.0
C5—C4—C3123.0 (6)H52A—N52—H52B120.0
C6—C5—C4120.0 (6)C15—C53—H53A109.3
C6—C5—C35126.0 (8)C15—C53—H53B109.5
C4—C5—C35114.0 (8)H53A—C53—H53B109.5
C5—C6—N22125.0 (6)C15—C53—H53C109.6
C5—C6—C7128.3 (6)H53A—C53—H53C109.5
N22—C6—C7106.4 (7)H53B—C53—H53C109.5
C37—C7—C8110.4 (13)C17—C54—H54A109.5
C37—C7—C6109.2 (9)C17—C54—H54B109.5
C8—C7—C699.8 (5)H54A—C54—H54B109.5
C37—C7—C36113.9 (11)C17—C54—H54C109.5
C8—C7—C36108.9 (8)H54A—C54—H54C109.5
C6—C7—C36113.7 (12)H54B—C54—H54C109.5
C9—C8—C41111.6 (6)C56—C55—C17116.4 (6)
C9—C8—C799.9 (6)C56—C55—H55A108.1
C41—C8—C7116.4 (9)C17—C55—H55A108.2
C9—C8—H8109.5C56—C55—H55B108.3
C41—C8—H8109.5C17—C55—H55B108.3
C7—C8—H8109.5H55A—C55—H55B107.4
N22—C9—C10125.4 (6)C55—C56—C57110.0 (7)
N22—C9—C8110.9 (6)C55—C56—H56A109.8
C10—C9—C8123.5 (7)C57—C56—H56A109.7
C9—C10—C11125.5 (6)C55—C56—H56B109.6
C9—C10—H10117.3C57—C56—H56B109.6
C11—C10—H10117.3H56A—C56—H56B108.2
N23—C11—C10124.0 (6)O58—C57—N59122.1 (7)
N23—C11—C12110.3 (6)O58—C57—C56124.6 (9)
C10—C11—C12125.4 (6)N59—C57—C56113.2 (10)
C11—C12—C46108.3 (8)C57—N59—CP1120.8 (9)
C11—C12—C13102.7 (6)C57—N59—H59119.6
C46—C12—C13112.2 (8)CP1—N59—H59119.6
C11—C12—C47112.0 (7)C61—C60—C18111.6 (7)
C46—C12—C47106.1 (9)C61—C60—H60A109.3
C13—C12—C47115.5 (8)C18—C60—H60A109.3
C14—C13—C48108.8 (6)C61—C60—H60B109.3
C14—C13—C12100.0 (5)C18—C60—H60B109.4
C48—C13—C12118.3 (8)H60A—C60—H60B108.0
C14—C13—H13109.7O62—C61—N63124.6 (9)
C48—C13—H13109.8O62—C61—C60121.4 (9)
C12—C13—H13109.8N63—C61—C60114.0 (9)
C15—C14—N23125.8 (6)C61—O62—Na1ii140.8 (9)
C15—C14—C13124.5 (6)C61—N63—H63A120.0
N23—C14—C13109.3 (5)C61—N63—H63B120.0
C14—C15—C16122.5 (5)H63A—N63—H63B120.0
C14—C15—C53119.4 (6)N59—CP1—CP2112.9 (8)
C16—C15—C53118.1 (5)N59—CP1—HP1A109.0
N24—C16—C15120.3 (5)CP2—CP1—HP1A109.0
N24—C16—C17112.0 (5)N59—CP1—HP1B109.0
C15—C16—C17127.5 (5)CP2—CP1—HP1B109.0
C16—C17—C55115.1 (5)HP1A—CP1—HP1B107.8
C16—C17—C54107.3 (6)CP3—CP2—OP3108.0 (8)
C55—C17—C54108.5 (6)CP3—CP2—CP1110.6 (8)
C16—C17—C1899.8 (5)OP3—CP2—CP1106.2 (8)
C55—C17—C18111.5 (6)CP3—CP2—HP2110.6
C54—C17—C18114.5 (7)OP3—CP2—HP2110.6
C19—C18—C60111.5 (5)CP1—CP2—HP2110.7
C19—C18—C17101.2 (5)CP2—CP3—HP3A109.5
C60—C18—C17115.1 (7)CP2—CP3—HP3B109.3
C19—C18—H18109.6HP3A—CP3—HP3B109.5
C60—C18—H18109.6CP2—CP3—HP3C109.6
C17—C18—H18109.6HP3A—CP3—HP3C109.5
N24—C19—C18102.5 (5)HP3B—CP3—HP3C109.5
N24—C19—C1105.7 (5)OP4—P1—OP5115.9 (6)
C18—C19—C1120.8 (6)OP4—P1—OP3112.6 (4)
N24—C19—H19109.2OP5—P1—OP3106.6 (5)
C18—C19—H19109.1OP4—P1—OP2109.6 (4)
C1—C19—H19109.1OP5—P1—OP2111.6 (5)
C1—C20—H20A109.5OP3—P1—OP299.3 (3)
C1—C20—H20B109.5CR3—OP2—P1117.4 (5)
H20A—C20—H20B109.5CP2—OP3—P1121.4 (6)
C1—C20—H20C109.5P1—OP4—Na1146.3 (5)
H20A—C20—H20C109.5OR6—CR1—NB1106.7 (6)
H20B—C20—H20C109.5OR6—CR1—CR2106.7 (5)
C4—N21—C1111.3 (6)NB1—CR1—CR2110.9 (5)
C4—N21—Co131.0 (5)OR6—CR1—HR1110.8
C1—N21—Co117.6 (4)NB1—CR1—HR1110.8
C9—N22—C6110.8 (5)CR2—CR1—HR1110.8
C9—N22—Co123.2 (4)OR7—CR2—CR1111.2 (6)
C6—N22—Co125.7 (5)OR7—CR2—CR3111.5 (6)
C11—N23—C14109.3 (5)CR1—CR2—CR399.6 (5)
C11—N23—Co124.1 (4)OR7—CR2—HR2111.4
C14—N23—Co126.6 (4)CR1—CR2—HR2111.3
C16—N24—C19109.4 (5)CR3—CR2—HR2111.3
C16—N24—Co134.0 (4)OP2—CR3—CR4108.3 (8)
C19—N24—Co115.5 (4)OP2—CR3—CR2111.5 (6)
C2—C25—H25A109.5CR4—CR3—CR2102.8 (6)
C2—C25—H25B109.5OP2—CR3—HR3111.3
H25A—C25—H25B109.5CR4—CR3—HR3111.3
C2—C25—H25C109.4CR2—CR3—HR3111.3
H25A—C25—H25C109.5CR3—CR4—OR6105.6 (6)
H25B—C25—H25C109.5CR3—CR4—CR5114.9 (9)
C27—C26—C2116.1 (8)OR6—CR4—CR5104.9 (9)
C27—C26—H26A108.2CR3—CR4—HR4110.5
C2—C26—H26A108.3OR6—CR4—HR4110.4
C27—C26—H26B108.3CR5—CR4—HR4110.4
C2—C26—H26B108.3OR8—CR5—CR4117.5 (15)
H26A—C26—H26B107.4OR8—CR5—HR5A107.9
O28—C27—N29115.2 (10)CR4—CR5—HR5A107.9
O28—C27—C26126.7 (9)OR8—CR5—HR5B107.9
N29—C27—C26116.1 (10)CR4—CR5—HR5B107.9
C27—N29—H29A120.1HR5A—CR5—HR5B107.2
C27—N29—H29B119.9CR1—OR6—CR4108.7 (6)
H29A—N29—H29B120.0CR2—OR7—HR7109.7
C3—C30—C31108.7 (8)CR5—OR8—Na1113.9 (10)
C3—C30—H30A110.0CR5—OR8—HR8108.6
C31—C30—H30A110.2Na1—OR8—HR837.2
C3—C30—H30B109.8CB2—NB1—CB8108.6 (5)
C31—C30—H30B109.9CB2—NB1—CR1125.2 (5)
H30A—C30—H30B108.3CB8—NB1—CR1123.8 (5)
C30—C31—C32103.0 (9)NB3—CB2—NB1111.6 (6)
C30—C31—H31A111.4NB3—CB2—HB2124.1
C32—C31—H31A111.4NB1—CB2—HB2124.3
C30—C31—H31B111.1CB2—NB3—CB9105.1 (5)
C32—C31—H31B110.8CB2—NB3—Co121.7 (4)
H31A—C31—H31B109.1CB9—NB3—Co133.0 (4)
N34—C32—O33125.8 (17)CB9—CB4—CB5118.5 (6)
N34—C32—C31121.7 (18)CB9—CB4—HB4120.7
O33—C32—C31112.1 (17)CB5—CB4—HB4120.8
C32—N34—H34A120.1CB4—CB5—CB6121.0 (6)
C32—N34—H34B119.9CB4—CB5—CB10120.3 (7)
H34A—N34—H34B120.0CB6—CB5—CB10118.7 (7)
C5—C35—H35A109.4CB7—CB6—CB5119.0 (6)
C5—C35—H35B109.5CB7—CB6—CB11120.8 (8)
H35A—C35—H35B109.5CB5—CB6—CB11120.1 (7)
C5—C35—H35C109.5CB8—CB7—CB6119.1 (6)
H35A—C35—H35C109.5CB8—CB7—HB7120.4
H35B—C35—H35C109.5CB6—CB7—HB7120.5
C7—C36—H36A109.6CB7—CB8—NB1132.0 (6)
C7—C36—H36B109.4CB7—CB8—CB9123.1 (6)
H36A—C36—H36B109.5NB1—CB8—CB9104.9 (5)
C7—C36—H36C109.4CB4—CB9—CB8119.2 (5)
H36A—C36—H36C109.5CB4—CB9—NB3131.0 (5)
H36B—C36—H36C109.5CB8—CB9—NB3109.7 (5)
C38I—C37—C38J98.3 (10)CB5—CB10—H10A109.4
C38I—C37—C7132.7 (19)CB5—CB10—H10B109.6
C38J—C37—C799.3 (14)H10A—CB10—H10B109.5
C38I—C37—H3AI103.9CB5—CB10—H10C109.5
C38J—C37—H3AI120.7H10A—CB10—H10C109.5
C7—C37—H3AI104.0H10B—CB10—H10C109.5
C38I—C37—H3BI104.2CB6—CB11—H11A109.5
C38J—C37—H3BI15.2CB6—CB11—H11B109.5
C7—C37—H3BI104.1H11A—CB11—H11B109.5
H3AI—C37—H3BI105.5CB6—CB11—H11C109.4
N40I—C38I—O39I119.8 (15)H11A—CB11—H11C109.5
N40I—C38I—C37125.4 (15)H11B—CB11—H11C109.5
O39I—C38I—C37114.6 (13)Cl1iii—Na1—OR8100.0 (5)
C38I—N40I—H4AI119.9Cl1iii—Na1—OP4132.9 (7)
C38I—N40I—H4BI120.1OR8—Na1—OP498.9 (5)
H4AI—N40I—H4BI120.0Cl1iii—Na1—O62iii69.8 (4)
N40J—C38J—O39J123.6 (15)OR8—Na1—O62iii149.2 (7)
N40J—C38J—C37100.6 (16)OP4—Na1—O62iii109.2 (4)
O39J—C38J—C37135.5 (17)Cl1iii—Na1—OW3iv68.7 (5)
C38J—N40J—OW2i112.0 (13)OR8—Na1—OW3iv104.1 (5)
C38J—N40J—H4AJ120.0OP4—Na1—OW3iv65.0 (4)
OW2i—N40J—H4AJ8.3O62iii—Na1—OW3iv99.0 (4)
C38J—N40J—H4BJ120.0Cl1iii—Na1—HR884.7
OW2i—N40J—H4BJ127.9OR8—Na1—HR815.7
H4AJ—N40J—H4BJ120.0OP4—Na1—HR8107.2
C42—C41—C8113.2 (7)O62iii—Na1—HR8143.5
C42—C41—H41A109.0OW3iv—Na1—HR895.3
C8—C41—H41A108.9H1W1—OW1—H1W2109.2
C42—C41—H41B109.0Na1i—OW3—H3W164.0
C8—C41—H41B109.0Na1i—OW3—H3W258.7
H41A—C41—H41B107.8H3W1—OW3—H3W2109.2
C41—C42—C43112.7 (8)H4W1—OW4—H4W2109.2
C41—C42—H42A109.1H5W1—OW5—H5W2109.1
C43—C42—H42A109.0H6W1—OW6—H6W2101.6
C41—C42—H42B109.1H7W1—OW7—H7W2109.2
Symmetry codes: (i) x+1, y1/2, z+1/2; (ii) x1/2, 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···AD—HH···AD···AD—H···A
N29—H29A···O44v0.882.173.023 (13)162
N29—H29B···OW60.882.623.364 (14)143
N34—H34B···OW50.881.882.689 (18)151
N40I—H4BI···O2X0.882.203.061 (16)164
N45—H45B···OW40.882.343.205 (13)166
N52—H52A···O28vi0.882.453.161 (19)139
N52—H52B···OW10.882.223.04 (2)154
N59—H59···Cl10.881.942.802 (13)168
N63—H63A···O51iv0.882.232.996 (16)145
N63—H63B···OW5v0.881.852.722 (11)172
OR7—HR7···OW3vii0.841.932.766 (6)171
OW1—H1W1···OW20.942.283.152 (11)155
OW1—H1W2···O580.941.702.619 (13)166
OW3—H3W1···Cl1viii0.941.892.757 (14)153
OW3—H3W2···OP4i0.941.922.786 (9)152
OW5—H5W1···OW6ix0.942.092.994 (5)163
OW7—H7W1···O510.941.542.466 (16)169
Symmetry codes: (i) x+1, y1/2, 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, z1/2; (ix) x, y1/2, z+1/2.
(SCNCbl) top
Crystal data top
(C63H88CoN14O14PS)·1.7(C3H6O)·9(H2O)Dx = 1.230 Mg m3
Mr = 1648.31Synchrotron radiation, λ = 0.71000 Å
Orthorhombic, p212121Cell parameters from three frames with I>20sigma(I) reflections
a = 15.683 (15) Åθ = not available–not available°
b = 22.61 (2) ŵ = 0.31 mm1
c = 25.10 (3) ÅT = 100 K
V = 8902 (16) Å3Prism, red
Z = 40.3 × 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, ItalyRint = 0.038
Si111 monochromatorθmax = 27.1°, θmin = 4.5°
60 frames rotaton 3=B0 phi scansh = 2020
20288 measured reflectionsk = 2828
19451 independent reflectionsl = 3232
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.071H 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 reflectionsΔρmax = 0.94 e Å3
1008 parametersΔρmin = 1.13 e Å3
0 restraintsAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methodsAbsolute 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
xyzUiso*/UeqOcc. (<1)
Co0.26739 (3)0.090744 (19)0.243889 (18)0.02362 (12)
C10.1508 (2)0.17828 (16)0.28595 (14)0.0268 (7)
C20.0535 (2)0.19227 (17)0.27524 (16)0.0318 (7)
C30.0129 (2)0.12915 (17)0.27871 (16)0.0318 (7)
H30.03510.12690.25380.038*
C40.0848 (2)0.09137 (16)0.25796 (14)0.0286 (6)
C50.0720 (2)0.03319 (17)0.23508 (16)0.0313 (7)
C60.1400 (2)0.00396 (16)0.22670 (15)0.0281 (7)
C70.1361 (2)0.06780 (17)0.20533 (15)0.0303 (7)
C80.2250 (2)0.09121 (16)0.22260 (15)0.0303 (7)
H80.24790.11770.19530.036*
C90.2762 (2)0.03459 (16)0.22429 (15)0.0299 (7)
C100.3629 (2)0.03187 (16)0.21462 (16)0.0315 (7)
H100.39110.06750.20880.038*
C110.4117 (2)0.01941 (17)0.21280 (16)0.0308 (7)
C120.5030 (2)0.02136 (17)0.19242 (19)0.0379 (9)
C130.5341 (2)0.07988 (17)0.21746 (18)0.0353 (8)
H130.57160.10060.19240.042*
C140.4506 (2)0.11421 (16)0.22389 (15)0.0287 (7)
C150.4450 (2)0.17419 (16)0.23108 (15)0.0300 (7)
C160.3654 (2)0.20198 (14)0.24311 (14)0.0267 (6)
C170.3477 (2)0.26961 (15)0.24491 (15)0.0288 (7)
C180.2581 (2)0.27011 (15)0.27228 (15)0.0296 (7)
H180.26710.26700.31080.036*
C190.2193 (2)0.21168 (15)0.25317 (15)0.0285 (7)
H190.19750.21740.21690.034*
C200.1750 (2)0.17967 (16)0.34532 (15)0.0277 (7)
H20A0.16120.21770.35990.042*
H20B0.23500.17250.34910.042*
H20C0.14370.14960.36400.042*
N210.15770 (18)0.11664 (13)0.26442 (12)0.0252 (6)
N220.22482 (19)0.01192 (13)0.23378 (12)0.0277 (6)
N230.3838 (2)0.07375 (13)0.22544 (13)0.0282 (6)
N240.29467 (18)0.17218 (12)0.25047 (12)0.0252 (5)
C250.0138 (3)0.23632 (19)0.3142 (2)0.0403 (9)
H25A0.03500.27530.30680.060*
H25B0.02840.22540.35000.060*
H25C0.04710.23600.31020.060*
C260.0425 (3)0.2144 (2)0.21683 (19)0.0406 (9)
H26A0.07430.25100.21270.049*
H26B0.06750.18550.19300.049*
C270.0501 (3)0.2255 (4)0.1995 (2)0.0688 (18)
O280.1056 (4)0.1963 (6)0.2096 (5)0.276 (10)
N290.0651 (4)0.2724 (3)0.1726 (3)0.0813 (19)
H29A0.11640.28060.16290.098*
H29B0.02390.29570.16420.098*
C300.0158 (2)0.10452 (19)0.33371 (18)0.0373 (8)
H30A0.00360.06250.33470.045*
H30B0.01810.12330.36120.045*
C310.1096 (3)0.1135 (3)0.3469 (2)0.0494 (11)
H31A0.12140.15540.35070.059*
H31B0.14460.09830.31820.059*
C320.1318 (3)0.0819 (2)0.3982 (2)0.0478 (11)
O330.1186 (3)0.11080 (19)0.44262 (18)0.0619 (10)
N340.1610 (3)0.03027 (19)0.39886 (19)0.0518 (11)
H34A0.17280.01350.42870.062*
H34B0.16940.01170.36940.062*
C350.0189 (3)0.0162 (2)0.2212 (2)0.0411 (9)
H35A0.05150.05130.21420.062*
H35B0.04380.00490.25060.062*
H35C0.01890.00860.19020.062*
C360.0625 (2)0.10638 (18)0.22614 (17)0.0342 (8)
H36A0.07530.14730.21970.051*
H36B0.01080.09590.20800.051*
H36C0.05560.10000.26370.051*
C370.1325 (3)0.06145 (19)0.14311 (16)0.0359 (8)
H37A0.07970.04220.13300.043*
H37B0.17940.03680.13120.043*
C380.1379 (3)0.12106 (18)0.11623 (15)0.0333 (8)
O390.2076 (2)0.14369 (17)0.10811 (16)0.0515 (9)
N400.0647 (2)0.14674 (16)0.10260 (15)0.0374 (7)
H40A0.06500.18080.08740.045*
H40B0.01710.12930.10900.045*
C410.2246 (3)0.12235 (18)0.27703 (17)0.0368 (8)
H41A0.19860.09630.30310.044*
H41B0.18970.15770.27460.044*
C420.3134 (3)0.1398 (2)0.2967 (2)0.0519 (12)
H42A0.34240.16200.26900.062*
H42B0.34630.10430.30360.062*
C430.3098 (5)0.1765 (4)0.3466 (3)0.083 (2)
O440.2477 (4)0.2090 (4)0.3580 (3)0.143 (4)
N450.3799 (4)0.1740 (3)0.3772 (3)0.100 (3)
H45A0.38310.19510.40560.120*
H45B0.42150.15120.36840.120*
C460.5533 (3)0.03387 (19)0.2057 (3)0.0494 (12)
H46A0.60900.03120.19010.074*
H46B0.52420.06790.19180.074*
H46C0.55850.03750.24370.074*
C470.4982 (3)0.0287 (2)0.1315 (2)0.0518 (12)
H47A0.46570.06350.12300.078*
H47B0.47110.00530.11610.078*
H47C0.55480.03260.11730.078*
C480.5763 (3)0.07695 (18)0.2725 (2)0.0405 (9)
H48A0.54250.05080.29470.049*
H48B0.57350.11610.28820.049*
C490.6697 (3)0.0559 (2)0.2749 (3)0.0507 (12)
H49A0.69210.06360.31030.061*
H49B0.67130.01350.26920.061*
C500.7256 (3)0.0855 (2)0.2346 (3)0.0520 (12)
O510.7572 (3)0.05523 (19)0.1990 (2)0.0715 (13)
N520.7385 (3)0.1432 (2)0.2411 (2)0.0598 (12)
H52A0.77110.16210.21940.072*
H52B0.71420.16170.26690.072*
C530.5254 (3)0.21127 (18)0.2242 (2)0.0395 (9)
H53A0.54280.22670.25820.059*
H53B0.51400.24350.20030.059*
H53C0.57020.18710.20980.059*
C540.3427 (3)0.2907 (2)0.18647 (17)0.0411 (9)
H54A0.29320.27400.16980.062*
H54B0.39300.27820.16770.062*
H54C0.33900.33310.18560.062*
C550.4127 (2)0.30845 (16)0.27521 (16)0.0305 (7)
H55A0.46470.31020.25440.037*
H55B0.39000.34830.27740.037*
C560.4351 (2)0.28796 (16)0.33133 (15)0.0295 (7)
H56A0.44360.24550.33130.035*
H56B0.38820.29680.35520.035*
C570.5163 (2)0.31849 (16)0.35164 (17)0.0319 (7)
O580.58451 (19)0.31348 (15)0.32672 (14)0.0437 (7)
N590.5089 (2)0.35032 (14)0.39549 (14)0.0322 (6)
H590.45890.35430.40920.039*
C600.2018 (3)0.32442 (17)0.26207 (18)0.0374 (8)
H60A0.20530.33470.22460.045*
H60B0.14300.31410.26970.045*
C610.2257 (2)0.37841 (17)0.29494 (18)0.0347 (8)
O620.2522 (2)0.37225 (15)0.34135 (13)0.0430 (7)
N630.2132 (2)0.43006 (15)0.2715 (2)0.0460 (9)
H63A0.22350.46230.28850.055*
H63B0.19480.43140.23930.055*
NB10.3792 (2)0.06501 (13)0.39057 (13)0.0282 (6)
CB20.3684 (2)0.08812 (15)0.34154 (14)0.0252 (6)
H2B0.40690.11390.32550.030*
NB30.29665 (18)0.06986 (12)0.31888 (12)0.0249 (6)
CB40.1761 (2)0.00662 (17)0.35765 (16)0.0300 (7)
H4B0.14020.00880.32820.036*
CB50.1517 (3)0.02474 (19)0.40242 (18)0.0358 (8)
CB60.2052 (3)0.0283 (2)0.44749 (18)0.0396 (9)
CB70.2840 (3)0.00009 (17)0.44739 (17)0.0340 (8)
H7B0.32020.00240.47660.041*
CB80.3068 (2)0.03161 (14)0.40228 (15)0.0270 (7)
CB90.2552 (2)0.03499 (15)0.35706 (14)0.0271 (7)
CB100.0657 (3)0.0551 (3)0.4025 (2)0.0543 (13)
H10A0.02910.03630.42820.081*
H10B0.07280.09600.41170.081*
H10C0.04050.05210.36780.081*
CB110.1768 (4)0.0619 (3)0.4962 (2)0.0688 (18)
H11A0.16190.10160.48630.103*
H11B0.12810.04270.51160.103*
H11C0.22230.06280.52180.103*
CR10.4409 (2)0.08595 (16)0.42922 (15)0.0286 (7)
H1R0.44780.05670.45770.034*
CR20.4170 (2)0.14598 (15)0.45311 (14)0.0260 (6)
H2R0.38050.14170.48460.031*
CR30.5059 (2)0.16825 (15)0.46778 (16)0.0291 (7)
H3R0.52200.15250.50270.035*
CR40.5643 (3)0.14267 (19)0.4255 (2)0.0393 (9)
H4R0.57640.17270.39840.047*
CR50.6482 (3)0.1181 (2)0.4482 (2)0.0496 (11)
H5R10.68190.10150.41950.060*
H5R20.68060.15020.46400.060*
OR60.51878 (16)0.09371 (13)0.40185 (12)0.0364 (6)
OR70.37831 (17)0.18087 (11)0.41363 (11)0.0301 (5)
H7R0.34630.20500.42770.045*
OR80.6334 (3)0.07359 (17)0.48747 (17)0.0580 (9)
H8R0.67720.05430.49200.087*
P10.52870 (7)0.26466 (4)0.52363 (4)0.0321 (2)
OP20.51029 (18)0.23154 (11)0.46889 (11)0.0325 (6)
OP30.54431 (18)0.32961 (11)0.50279 (11)0.0322 (5)
OP40.4516 (2)0.26684 (14)0.55741 (16)0.0517 (9)
OP50.6054 (2)0.23862 (13)0.54913 (14)0.0431 (7)
CPR10.5804 (3)0.37927 (17)0.42215 (18)0.0346 (8)
H1P10.56190.41750.43530.041*
H1P20.62560.38600.39650.041*
CPR20.6154 (2)0.34342 (16)0.46811 (17)0.0327 (8)
H2PR0.64160.30690.45490.039*
CPR30.6793 (3)0.3785 (2)0.50059 (19)0.0426 (9)
H3P10.72590.39030.47820.064*
H3P20.70050.35430.52910.064*
H3P30.65210.41290.51500.064*
C1AX0.1884 (6)0.1055 (4)0.1351 (4)0.050 (2)*0.55
S1AX0.1212 (3)0.10247 (17)0.08382 (15)0.0797 (8)*0.55
N1AX0.2338 (6)0.1077 (4)0.1711 (4)0.040 (2)*0.55
S2AX0.2350 (2)0.10239 (13)0.15723 (14)0.0384 (7)*0.45
N2AX0.3709 (8)0.1631 (6)0.1057 (5)0.067 (3)*0.45
C2AX0.3141 (8)0.1387 (6)0.1282 (5)0.056 (3)*0.45
O1AC0.4818 (5)0.4124 (4)0.1504 (3)0.119 (2)*
C1AC0.4401 (7)0.4307 (4)0.1115 (4)0.093 (2)*
C2AC0.3518 (9)0.4495 (7)0.1178 (6)0.140 (4)*
H2A10.33280.44060.15320.210*
H2A20.31660.42900.09250.210*
H2A30.34770.49130.11170.210*
C3AC0.4726 (8)0.4340 (5)0.0597 (5)0.108 (3)*
H3A10.53170.44480.06100.161*
H3A20.44150.46330.03990.161*
H3A30.46680.39620.04260.161*
OW10.1891 (4)0.2872 (2)0.6677 (2)0.0749 (13)
H1W10.23120.25800.66830.112*
H1W20.13550.26920.66500.112*
OW20.2835 (3)0.25573 (18)0.57493 (18)0.0600 (10)
H2W10.29300.22060.59370.090*
H2W20.33580.27110.56370.090*
OW30.2780 (3)0.26358 (17)0.46453 (15)0.0509 (9)
H3W10.22220.26190.45150.076*
H3W20.27800.25290.50050.076*
OW40.3431 (3)0.37704 (19)0.44183 (19)0.0557 (10)
H4W10.32250.33950.45050.084*
H4W20.31380.39120.41200.084*
OW50.6174 (4)0.1281 (3)0.5884 (2)0.0519 (17)
H5W10.56580.14840.58440.078*
H5W20.66120.15020.57280.078*
OW6A0.1342 (4)0.0628 (3)0.3286 (3)0.0891 (17)
H6W10.17680.05920.35450.134*
H6W20.13000.10240.31820.134*
OW80.0919 (8)0.1674 (3)0.3771 (5)0.166 (5)
H8W10.11570.20170.39170.249*
H8W20.05540.15010.40210.249*
OW90.2851 (14)0.4947 (9)0.4043 (8)0.144 (6)*0.50
OW110.2204 (13)0.1876 (9)0.0851 (8)0.141 (6)*0.50
OW120.7577 (7)0.0160 (5)0.4893 (4)0.081 (3)*0.50
OW170.8244 (13)0.0891 (9)0.1170 (8)0.142 (6)*0.50
O2AC0.482 (2)0.2867 (17)0.0556 (15)0.133 (11)*0.25
C4AC0.4554 (18)0.2401 (12)0.0363 (11)0.070 (6)*0.25
C5AC0.428 (2)0.1964 (13)0.0773 (12)0.070 (6)*0.25
C6AC0.431 (4)0.234 (2)0.023 (2)0.134 (16)*0.25
O3AC0.0564 (11)0.0114 (7)0.0462 (7)0.105 (4)*0.45
C7AC0.0094 (15)0.0511 (10)0.0645 (9)0.095 (5)*0.45
C8AC0.0889 (15)0.0368 (10)0.0829 (9)0.092 (5)*0.45
C9AC0.025 (3)0.1075 (17)0.0710 (16)0.151 (11)*0.45
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co0.0196 (2)0.0231 (2)0.0282 (2)0.00061 (16)0.00081 (16)0.00437 (16)
C10.0239 (15)0.0271 (15)0.0293 (17)0.0030 (12)0.0048 (13)0.0044 (13)
C20.0247 (16)0.0327 (17)0.0378 (18)0.0035 (13)0.0036 (14)0.0014 (15)
C30.0221 (16)0.0359 (18)0.0375 (18)0.0021 (13)0.0021 (14)0.0058 (15)
C40.0219 (14)0.0331 (16)0.0308 (16)0.0007 (13)0.0029 (12)0.0025 (15)
C50.0222 (15)0.0338 (17)0.0378 (19)0.0043 (13)0.0021 (14)0.0065 (15)
C60.0218 (15)0.0319 (17)0.0306 (16)0.0063 (13)0.0024 (13)0.0049 (14)
C70.0281 (17)0.0314 (17)0.0314 (17)0.0051 (14)0.0011 (14)0.0054 (14)
C80.0241 (15)0.0291 (16)0.0376 (17)0.0055 (14)0.0016 (14)0.0067 (14)
C90.0260 (16)0.0277 (15)0.0360 (17)0.0043 (13)0.0015 (14)0.0079 (13)
C100.0263 (17)0.0239 (15)0.044 (2)0.0006 (13)0.0024 (15)0.0088 (14)
C110.0262 (16)0.0290 (17)0.0372 (19)0.0015 (13)0.0031 (14)0.0069 (14)
C120.0264 (17)0.0297 (17)0.057 (3)0.0018 (14)0.0100 (17)0.0130 (17)
C130.0223 (16)0.0295 (17)0.054 (2)0.0014 (13)0.0060 (16)0.0067 (16)
C140.0217 (15)0.0292 (16)0.0352 (17)0.0021 (13)0.0061 (13)0.0059 (14)
C150.0294 (17)0.0271 (16)0.0334 (18)0.0025 (13)0.0035 (14)0.0028 (13)
C160.0295 (16)0.0216 (14)0.0291 (15)0.0008 (12)0.0003 (14)0.0006 (12)
C170.0308 (16)0.0227 (14)0.0328 (17)0.0004 (12)0.0008 (14)0.0014 (13)
C180.0280 (16)0.0246 (15)0.0363 (17)0.0018 (13)0.0056 (14)0.0001 (13)
C190.0280 (16)0.0255 (14)0.0319 (16)0.0050 (12)0.0030 (14)0.0010 (13)
C200.0238 (15)0.0279 (16)0.0314 (17)0.0026 (12)0.0028 (13)0.0039 (13)
N210.0216 (13)0.0276 (13)0.0265 (13)0.0012 (10)0.0033 (11)0.0032 (11)
N220.0196 (13)0.0303 (14)0.0333 (15)0.0024 (11)0.0027 (12)0.0064 (11)
N230.0249 (14)0.0251 (13)0.0347 (15)0.0020 (11)0.0028 (12)0.0067 (11)
N240.0236 (13)0.0249 (12)0.0272 (14)0.0029 (10)0.0020 (11)0.0004 (11)
C250.0279 (18)0.038 (2)0.055 (2)0.0114 (16)0.0006 (17)0.0070 (18)
C260.0256 (18)0.050 (2)0.046 (2)0.0027 (16)0.0104 (17)0.0057 (18)
C270.028 (2)0.126 (6)0.053 (3)0.002 (3)0.015 (2)0.029 (3)
O280.054 (3)0.405 (17)0.369 (15)0.099 (6)0.115 (6)0.327 (15)
N290.064 (3)0.063 (3)0.117 (5)0.031 (3)0.050 (3)0.018 (3)
C300.0234 (16)0.044 (2)0.044 (2)0.0004 (15)0.0050 (15)0.0007 (16)
C310.030 (2)0.067 (3)0.052 (3)0.002 (2)0.0013 (19)0.005 (2)
C320.0294 (19)0.056 (3)0.058 (3)0.0109 (19)0.0084 (18)0.010 (2)
O330.065 (2)0.057 (2)0.064 (2)0.0157 (19)0.001 (2)0.0050 (18)
N340.052 (2)0.047 (2)0.057 (2)0.0215 (18)0.0206 (19)0.0243 (19)
C350.0258 (18)0.046 (2)0.052 (2)0.0006 (15)0.0066 (17)0.0153 (19)
C360.0265 (16)0.0391 (19)0.0371 (18)0.0088 (14)0.0006 (15)0.0057 (15)
C370.036 (2)0.0381 (19)0.0332 (19)0.0079 (16)0.0006 (16)0.0089 (15)
C380.0314 (18)0.0397 (19)0.0287 (17)0.0053 (15)0.0011 (14)0.0092 (15)
O390.0325 (15)0.063 (2)0.059 (2)0.0004 (14)0.0043 (14)0.0314 (17)
N400.0334 (16)0.0357 (16)0.0430 (18)0.0024 (13)0.0024 (14)0.0108 (14)
C410.036 (2)0.0328 (18)0.041 (2)0.0061 (16)0.0042 (17)0.0018 (15)
C420.040 (2)0.050 (3)0.065 (3)0.011 (2)0.016 (2)0.006 (2)
C430.069 (4)0.092 (5)0.087 (5)0.037 (4)0.047 (4)0.038 (4)
O440.091 (4)0.173 (7)0.164 (6)0.084 (4)0.076 (4)0.123 (6)
N450.080 (4)0.098 (5)0.122 (6)0.037 (4)0.062 (4)0.048 (4)
C460.0278 (19)0.0304 (19)0.090 (4)0.0016 (16)0.004 (2)0.016 (2)
C470.048 (2)0.051 (2)0.057 (3)0.009 (2)0.018 (2)0.019 (2)
C480.0250 (17)0.0337 (18)0.063 (3)0.0007 (14)0.0032 (17)0.0080 (17)
C490.029 (2)0.037 (2)0.086 (4)0.0008 (16)0.007 (2)0.003 (2)
C500.0221 (17)0.046 (2)0.088 (4)0.0002 (17)0.000 (2)0.010 (2)
O510.046 (2)0.054 (2)0.115 (4)0.0022 (17)0.018 (2)0.014 (2)
N520.0352 (19)0.050 (2)0.094 (4)0.0105 (17)0.003 (2)0.003 (2)
C530.0321 (19)0.0314 (18)0.055 (2)0.0043 (15)0.0126 (18)0.0071 (17)
C540.052 (2)0.036 (2)0.035 (2)0.0061 (18)0.0058 (18)0.0046 (16)
C550.0280 (16)0.0245 (15)0.0391 (19)0.0024 (13)0.0033 (14)0.0004 (14)
C560.0274 (16)0.0269 (16)0.0342 (17)0.0045 (13)0.0040 (14)0.0018 (13)
C570.0272 (17)0.0255 (16)0.043 (2)0.0029 (13)0.0045 (15)0.0014 (14)
O580.0287 (14)0.0474 (17)0.0549 (18)0.0067 (12)0.0063 (13)0.0122 (14)
N590.0266 (15)0.0309 (14)0.0390 (17)0.0039 (12)0.0049 (13)0.0005 (13)
C600.0371 (19)0.0281 (16)0.047 (2)0.0049 (14)0.0085 (17)0.0027 (16)
C610.0195 (15)0.0305 (17)0.054 (2)0.0028 (13)0.0030 (16)0.0014 (16)
O620.0368 (16)0.0472 (16)0.0450 (16)0.0046 (12)0.0020 (12)0.0080 (13)
N630.0359 (18)0.0255 (15)0.077 (3)0.0056 (13)0.0073 (18)0.0012 (16)
NB10.0255 (14)0.0215 (12)0.0377 (16)0.0029 (11)0.0049 (12)0.0003 (11)
CB20.0218 (14)0.0210 (14)0.0328 (16)0.0004 (12)0.0029 (12)0.0027 (13)
NB30.0191 (12)0.0227 (12)0.0329 (15)0.0004 (10)0.0035 (11)0.0027 (11)
CB40.0216 (15)0.0340 (17)0.0342 (18)0.0039 (13)0.0019 (13)0.0028 (14)
CB50.0272 (17)0.0380 (19)0.042 (2)0.0065 (15)0.0006 (16)0.0018 (16)
CB60.036 (2)0.041 (2)0.042 (2)0.0061 (17)0.0017 (17)0.0090 (17)
CB70.0301 (18)0.0316 (17)0.040 (2)0.0025 (14)0.0091 (15)0.0024 (15)
CB80.0260 (16)0.0193 (14)0.0357 (18)0.0004 (12)0.0042 (14)0.0044 (13)
CB90.0243 (16)0.0249 (15)0.0321 (16)0.0001 (12)0.0037 (13)0.0044 (12)
CB100.035 (2)0.079 (3)0.049 (3)0.024 (2)0.003 (2)0.016 (2)
CB110.055 (3)0.099 (5)0.052 (3)0.030 (3)0.009 (2)0.032 (3)
CR10.0235 (15)0.0253 (15)0.0370 (17)0.0023 (13)0.0083 (13)0.0012 (14)
CR20.0211 (14)0.0263 (15)0.0305 (17)0.0011 (12)0.0038 (13)0.0026 (13)
CR30.0241 (15)0.0234 (15)0.0398 (19)0.0033 (12)0.0100 (14)0.0016 (13)
CR40.0268 (18)0.0359 (19)0.055 (2)0.0054 (15)0.0007 (17)0.0120 (18)
CR50.034 (2)0.051 (3)0.063 (3)0.0032 (19)0.014 (2)0.011 (2)
OR60.0213 (11)0.0397 (14)0.0481 (15)0.0009 (11)0.0047 (11)0.0172 (13)
OR70.0287 (12)0.0251 (11)0.0365 (13)0.0031 (10)0.0066 (10)0.0016 (10)
OR80.062 (2)0.0466 (18)0.065 (2)0.0115 (16)0.0195 (19)0.0022 (16)
P10.0345 (5)0.0239 (4)0.0379 (5)0.0021 (3)0.0016 (4)0.0022 (4)
OP20.0357 (14)0.0233 (11)0.0385 (14)0.0041 (10)0.0099 (11)0.0007 (10)
OP30.0341 (13)0.0237 (11)0.0389 (14)0.0021 (10)0.0013 (11)0.0008 (10)
OP40.058 (2)0.0340 (15)0.063 (2)0.0029 (14)0.0233 (17)0.0087 (14)
OP50.0469 (17)0.0304 (13)0.0520 (17)0.0051 (12)0.0185 (14)0.0005 (13)
CPR10.0307 (18)0.0274 (16)0.046 (2)0.0096 (14)0.0050 (16)0.0007 (15)
CPR20.0279 (17)0.0267 (16)0.044 (2)0.0036 (13)0.0028 (16)0.0004 (14)
CPR30.041 (2)0.042 (2)0.046 (2)0.0119 (17)0.0083 (18)0.0025 (18)
OW10.074 (3)0.072 (3)0.079 (3)0.001 (2)0.007 (3)0.009 (3)
OW20.060 (2)0.049 (2)0.072 (2)0.0047 (17)0.0105 (19)0.0070 (17)
OW30.061 (2)0.0445 (19)0.0473 (18)0.0127 (18)0.0029 (17)0.0025 (15)
OW40.046 (2)0.058 (2)0.062 (3)0.0057 (18)0.0044 (19)0.000 (2)
OW50.035 (3)0.057 (4)0.064 (4)0.000 (3)0.003 (3)0.014 (3)
OW6A0.083 (3)0.088 (3)0.096 (4)0.007 (3)0.028 (3)0.045 (3)
OW80.168 (9)0.087 (5)0.243 (12)0.032 (5)0.109 (9)0.048 (6)
Geometric parameters (Å, º) top
Co—N211.889 (3)N52—H52B0.8600
Co—N241.898 (3)C53—H53A0.9600
Co—N221.920 (3)C53—H53B0.9600
Co—N231.922 (4)C53—H53C0.9600
Co—N1AX1.941 (10)C54—H54A0.9600
Co—NB31.994 (4)C54—H54B0.9600
Co—S2AX2.250 (4)C54—H54C0.9600
C1—N211.499 (5)C55—C561.524 (6)
C1—C201.538 (5)C55—H55A0.9700
C1—C191.550 (5)C55—H55B0.9700
C1—C21.582 (5)C56—C571.535 (5)
C2—C251.528 (6)C56—H56A0.9700
C2—C261.559 (6)C56—H56B0.9700
C2—C31.565 (5)C57—O581.245 (5)
C3—C41.508 (5)C57—N591.320 (5)
C3—C301.555 (6)N59—CPR11.461 (5)
C3—H30.9800N59—H590.8600
C4—N211.288 (5)C60—C611.520 (6)
C4—C51.449 (5)C60—H60A0.9700
C5—C61.373 (5)C60—H60B0.9700
C5—C351.517 (5)C61—O621.244 (6)
C6—N221.389 (4)C61—N631.322 (6)
C6—C71.541 (5)N63—H63A0.8600
C7—C361.538 (5)N63—H63B0.8600
C7—C81.552 (5)NB1—CB21.348 (5)
C7—C371.570 (6)NB1—CB81.394 (5)
C8—C91.512 (5)NB1—CR11.449 (4)
C8—C411.537 (6)CB2—NB31.327 (4)
C8—H80.9800CB2—H2B0.9300
C9—N221.346 (5)NB3—CB91.401 (5)
C9—C101.383 (5)CB4—CB51.383 (6)
C10—C111.389 (5)CB4—CB91.397 (5)
C10—H100.9300CB4—H4B0.9300
C11—N231.342 (5)CB5—CB61.411 (6)
C11—C121.521 (5)CB5—CB101.513 (6)
C12—C461.514 (6)CB6—CB71.390 (6)
C12—C471.541 (8)CB6—CB111.507 (7)
C12—C131.544 (5)CB7—CB81.387 (6)
C13—C141.530 (5)CB7—H7B0.9300
C13—C481.534 (7)CB8—CB91.396 (5)
C13—H130.9800CB10—H10A0.9600
C14—C151.371 (5)CB10—H10B0.9600
C14—N231.392 (5)CB10—H10C0.9600
C15—C161.430 (5)CB11—H11A0.9600
C15—C531.524 (5)CB11—H11B0.9600
C16—N241.311 (5)CB11—H11C0.9600
C16—C171.555 (5)CR1—OR61.413 (5)
C17—C541.544 (6)CR1—CR21.530 (5)
C17—C551.546 (5)CR1—H1R0.9800
C17—C181.564 (5)CR2—OR71.404 (4)
C18—C191.532 (5)CR2—CR31.527 (5)
C18—C601.534 (5)CR2—H2R0.9800
C18—H180.9800CR3—OP21.433 (4)
C19—N241.483 (4)CR3—CR41.516 (6)
C19—H190.9800CR3—H3R0.9800
C20—H20A0.9600CR4—OR61.445 (5)
C20—H20B0.9600CR4—CR51.539 (6)
C20—H20C0.9600CR4—H4R0.9800
C25—H25A0.9600CR5—OR81.427 (7)
C25—H25B0.9600CR5—H5R10.9700
C25—H25C0.9600CR5—H5R20.9700
C26—C271.537 (6)OR7—H7R0.8200
C26—H26A0.9700OR8—H8R0.8200
C26—H26B0.9700P1—OP41.477 (4)
C27—O281.121 (9)P1—OP51.484 (3)
C27—N291.280 (9)P1—OP31.578 (3)
N29—H29A0.8600P1—OP21.591 (3)
N29—H29B0.8600OP3—CPR21.449 (5)
C30—C311.522 (6)OP5—H5W12.3094
C30—H30A0.9700CPR1—CPR21.513 (6)
C30—H30B0.9700CPR1—H1P10.9700
C31—C321.514 (8)CPR1—H1P20.9700
C31—H31A0.9700CPR2—CPR31.516 (5)
C31—H31B0.9700CPR2—H2PR0.9800
C32—N341.254 (7)CPR3—H3P10.9600
C32—O331.308 (7)CPR3—H3P20.9600
N34—H34A0.8600CPR3—H3P30.9600
N34—H34B0.8600C1AX—S2AX0.921 (10)
C35—H35A0.9600C1AX—N1AX1.150 (14)
C35—H35B0.9600C1AX—S1AX1.666 (11)
C35—H35C0.9600S1AX—C9AC1.54 (4)
C36—H36A0.9600S1AX—C7AC2.16 (2)
C36—H36B0.9600N1AX—C2AX1.799 (16)
C36—H36C0.9600S2AX—C2AX1.657 (14)
C37—C381.510 (6)N2AX—C2AX1.190 (18)
C37—H37A0.9700N2AX—C5AC1.37 (3)
C37—H37B0.9700O1AC—C1AC1.246 (12)
C38—O391.225 (5)C1AC—C3AC1.398 (15)
C38—N401.331 (5)C1AC—C2AC1.459 (17)
N40—H40A0.8600C2AC—H2A10.9602
N40—H40B0.8600C2AC—H2A20.9602
C41—C421.528 (7)C2AC—H2A30.9602
C41—H41A0.9700C3AC—H3A10.9600
C41—H41B0.9700C3AC—H3A20.9600
C42—C431.504 (9)C3AC—H3A30.9600
C42—H42A0.9700OW1—H1W10.9352
C42—H42B0.9700OW1—H1W20.9352
C43—O441.253 (8)OW2—H2W10.9352
C43—N451.343 (8)OW2—H2W20.9352
N45—H45A0.8600OW3—H3W10.9352
N45—H45B0.8600OW3—H3W20.9352
C46—H46A0.9600OW4—H4W10.9352
C46—H46B0.9600OW4—H4W20.9352
C46—H46C0.9600OW5—H5W10.9352
C47—H47A0.9600OW5—H5W20.9352
C47—H47B0.9600OW6A—H6W10.9352
C47—H47C0.9600OW6A—H6W20.9352
C48—C491.541 (6)OW8—H8W10.9352
C48—H48A0.9700OW8—H8W20.9352
C48—H48B0.9700O2AC—C4AC1.23 (4)
C49—C501.496 (8)C4AC—C6AC1.55 (6)
C49—H49A0.9700C4AC—C5AC1.49 (4)
C49—H49B0.9700O3AC—C7AC1.25 (3)
C50—O511.229 (7)C7AC—C9AC1.31 (4)
C50—N521.332 (7)C7AC—C8AC1.64 (3)
N52—H52A0.8600
N21—Co—N2483.15 (13)H47A—C47—H47B109.5
N21—Co—N2290.41 (14)C12—C47—H47C109.4
N24—Co—N22172.15 (13)H47A—C47—H47C109.5
N21—Co—N23173.05 (13)H47B—C47—H47C109.5
N24—Co—N2390.05 (13)C13—C48—C49117.4 (4)
N22—Co—N2396.48 (13)C13—C48—H48A108.0
N21—Co—N1AX87.0 (3)C49—C48—H48A107.8
N24—Co—N1AX87.2 (3)C13—C48—H48B108.1
N22—Co—N1AX87.9 (3)C49—C48—H48B108.0
N23—Co—N1AX94.0 (3)H48A—C48—H48B107.2
N21—Co—NB391.46 (13)C50—C49—C48113.1 (4)
N24—Co—NB395.49 (13)C50—C49—H49A108.9
N22—Co—NB389.14 (13)C48—C49—H49A109.1
N23—Co—NB387.80 (14)C50—C49—H49B108.9
N1AX—Co—NB3176.7 (3)C48—C49—H49B109.0
N21—Co—S2AX91.25 (13)H49A—C49—H49B107.7
N24—Co—S2AX91.24 (12)O51—C50—N52124.9 (5)
N22—Co—S2AX84.39 (12)O51—C50—C49118.6 (5)
N23—Co—S2AX90.28 (14)N52—C50—C49116.4 (5)
N1AX—Co—S2AX5.5 (3)C50—N52—H52A120.1
NB3—Co—S2AX173.01 (11)C50—N52—H52B119.9
N21—C1—C20110.5 (3)H52A—N52—H52B120.0
N21—C1—C19102.2 (3)C15—C53—H53A109.5
C20—C1—C19109.5 (3)C15—C53—H53B109.4
N21—C1—C2101.2 (3)H53A—C53—H53B109.5
C20—C1—C2113.5 (3)C15—C53—H53C109.5
C19—C1—C2118.8 (3)H53A—C53—H53C109.5
C25—C2—C26110.3 (3)H53B—C53—H53C109.5
C25—C2—C3113.1 (3)C17—C54—H54A109.5
C26—C2—C3107.5 (3)C17—C54—H54B109.5
C25—C2—C1114.5 (3)H54A—C54—H54B109.5
C26—C2—C1109.3 (3)C17—C54—H54C109.5
C3—C2—C1101.6 (3)H54A—C54—H54C109.5
C4—C3—C30108.7 (3)H54B—C54—H54C109.5
C4—C3—C2101.1 (3)C56—C55—C17115.8 (3)
C30—C3—C2119.6 (3)C56—C55—H55A108.4
C4—C3—H3109.0C17—C55—H55A108.3
C30—C3—H3108.9C56—C55—H55B108.3
C2—C3—H3109.0C17—C55—H55B108.3
N21—C4—C5125.1 (3)H55A—C55—H55B107.4
N21—C4—C3111.7 (3)C55—C56—C57111.2 (3)
C5—C4—C3123.2 (3)C55—C56—H56A109.4
C6—C5—C4120.6 (3)C57—C56—H56A109.4
C6—C5—C35122.6 (3)C55—C56—H56B109.4
C4—C5—C35116.8 (3)C57—C56—H56B109.4
C5—C6—N22124.4 (3)H56A—C56—H56B108.0
C5—C6—C7126.6 (3)O58—C57—N59123.0 (4)
N22—C6—C7108.9 (3)O58—C57—C56120.3 (4)
C36—C7—C6116.2 (3)N59—C57—C56116.7 (3)
C36—C7—C8112.7 (3)C57—N59—CPR1124.0 (3)
C6—C7—C8100.8 (3)C57—N59—H59118.1
C36—C7—C37111.3 (3)CPR1—N59—H59117.9
C6—C7—C37105.2 (3)C61—C60—C18114.2 (3)
C8—C7—C37110.0 (3)C61—C60—H60A108.8
C9—C8—C41111.4 (3)C18—C60—H60A108.8
C9—C8—C7101.3 (3)C61—C60—H60B108.7
C41—C8—C7113.7 (3)C18—C60—H60B108.6
C9—C8—H8110.0H60A—C60—H60B107.6
C41—C8—H8110.0O62—C61—N63124.4 (4)
C7—C8—H8110.1O62—C61—C60120.0 (4)
N22—C9—C10125.8 (3)N63—C61—C60115.5 (4)
N22—C9—C8110.4 (3)C61—N63—H63A120.1
C10—C9—C8123.7 (3)C61—N63—H63B119.9
C9—C10—C11125.7 (3)H63A—N63—H63B120.0
C9—C10—H10117.2CB2—NB1—CB8107.5 (3)
C11—C10—H10117.1CB2—NB1—CR1124.6 (3)
N23—C11—C10125.2 (3)CB8—NB1—CR1125.4 (3)
N23—C11—C12111.1 (3)NB3—CB2—NB1112.2 (3)
C10—C11—C12123.6 (3)NB3—CB2—H2B124.0
C46—C12—C11113.1 (4)NB1—CB2—H2B123.9
C46—C12—C47109.4 (4)CB2—NB3—CB9106.0 (3)
C11—C12—C47107.0 (4)CB2—NB3—Co121.8 (3)
C46—C12—C13116.9 (4)CB9—NB3—Co132.2 (2)
C11—C12—C13100.7 (3)CB5—CB4—CB9119.3 (4)
C47—C12—C13109.1 (4)CB5—CB4—H4B120.3
C14—C13—C48107.2 (3)CB9—CB4—H4B120.3
C14—C13—C12102.0 (3)CB4—CB5—CB6121.1 (4)
C48—C13—C12117.8 (4)CB4—CB5—CB10118.7 (4)
C14—C13—H13109.7CB6—CB5—CB10120.2 (4)
C48—C13—H13109.8CB7—CB6—CB5120.1 (4)
C12—C13—H13109.8CB7—CB6—CB11119.7 (4)
C15—C14—N23126.7 (3)CB5—CB6—CB11120.2 (4)
C15—C14—C13124.8 (3)CB8—CB7—CB6117.9 (4)
N23—C14—C13108.3 (3)CB8—CB7—H7B121.1
C14—C15—C16121.2 (3)CB6—CB7—H7B121.0
C14—C15—C53118.4 (3)CB7—CB8—CB9122.8 (3)
C16—C15—C53120.3 (3)CB7—CB8—NB1131.5 (3)
N24—C16—C15122.9 (3)CB9—CB8—NB1105.7 (3)
N24—C16—C17110.5 (3)CB8—CB9—CB4118.8 (3)
C15—C16—C17126.5 (3)CB8—CB9—NB3108.5 (3)
C54—C17—C55109.0 (3)CB4—CB9—NB3132.7 (3)
C54—C17—C16106.6 (3)CB5—CB10—H10A109.5
C55—C17—C16117.1 (3)CB5—CB10—H10B109.4
C54—C17—C18111.7 (3)H10A—CB10—H10B109.5
C55—C17—C18111.8 (3)CB5—CB10—H10C109.5
C16—C17—C18100.4 (3)H10A—CB10—H10C109.5
C19—C18—C60114.2 (3)H10B—CB10—H10C109.5
C19—C18—C17102.3 (3)CB6—CB11—H11A109.6
C60—C18—C17116.7 (3)CB6—CB11—H11B109.3
C19—C18—H18107.7H11A—CB11—H11B109.5
C60—C18—H18107.7CB6—CB11—H11C109.5
C17—C18—H18107.7H11A—CB11—H11C109.5
N24—C19—C18102.5 (3)H11B—CB11—H11C109.5
N24—C19—C1106.5 (3)OR6—CR1—NB1107.0 (3)
C18—C19—C1122.0 (3)OR6—CR1—CR2107.0 (3)
N24—C19—H19108.4NB1—CR1—CR2112.9 (3)
C18—C19—H19108.4OR6—CR1—H1R109.9
C1—C19—H19108.3NB1—CR1—H1R110.0
C1—C20—H20A109.4CR2—CR1—H1R110.0
C1—C20—H20B109.5OR7—CR2—CR3112.3 (3)
H20A—C20—H20B109.5OR7—CR2—CR1109.1 (3)
C1—C20—H20C109.5CR3—CR2—CR199.4 (3)
H20A—C20—H20C109.5OR7—CR2—H2R111.8
H20B—C20—H20C109.5CR3—CR2—H2R111.8
C4—N21—C1113.2 (3)CR1—CR2—H2R111.8
C4—N21—Co129.5 (3)OP2—CR3—CR4111.4 (3)
C1—N21—Co116.9 (2)OP2—CR3—CR2112.2 (3)
C9—N22—C6110.4 (3)CR4—CR3—CR2104.9 (3)
C9—N22—Co122.7 (2)OP2—CR3—H3R109.4
C6—N22—Co126.1 (2)CR4—CR3—H3R109.4
C11—N23—C14110.5 (3)CR2—CR3—H3R109.4
C11—N23—Co123.3 (3)OR6—CR4—CR3106.4 (3)
C14—N23—Co126.2 (2)OR6—CR4—CR5107.3 (4)
C16—N24—C19111.8 (3)CR3—CR4—CR5113.3 (4)
C16—N24—Co132.6 (2)OR6—CR4—H4R109.9
C19—N24—Co114.1 (2)CR3—CR4—H4R109.9
C2—C25—H25A109.5CR5—CR4—H4R110.0
C2—C25—H25B109.5OR8—CR5—CR4111.8 (4)
H25A—C25—H25B109.5OR8—CR5—H5R1109.3
C2—C25—H25C109.4CR4—CR5—H5R1109.2
H25A—C25—H25C109.5OR8—CR5—H5R2109.3
H25B—C25—H25C109.5CR4—CR5—H5R2109.2
C27—C26—C2115.0 (4)H5R1—CR5—H5R2107.9
C27—C26—H26A108.5CR1—OR6—CR4108.8 (3)
C2—C26—H26A108.5CR2—OR7—H7R109.5
C27—C26—H26B108.4CR5—OR8—H8R109.4
C2—C26—H26B108.6OP4—P1—OP5115.4 (2)
H26A—C26—H26B107.5OP4—P1—OP3106.63 (17)
O28—C27—N29117.6 (6)OP5—P1—OP3112.73 (17)
O28—C27—C26125.1 (6)OP4—P1—OP2111.3 (2)
N29—C27—C26117.3 (5)OP5—P1—OP2109.43 (18)
C27—N29—H29A120.0OP3—P1—OP2100.37 (16)
C27—N29—H29B120.0CR3—OP2—P1119.7 (2)
H29A—N29—H29B120.0CPR2—OP3—P1121.3 (2)
C31—C30—C3115.2 (4)P1—OP5—H5W1107.3
C31—C30—H30A108.5N59—CPR1—CPR2112.8 (3)
C3—C30—H30A108.6N59—CPR1—H1P1109.1
C31—C30—H30B108.3CPR2—CPR1—H1P1109.0
C3—C30—H30B108.5N59—CPR1—H1P2109.0
H30A—C30—H30B107.5CPR2—CPR1—H1P2109.0
C32—C31—C30110.1 (4)H1P1—CPR1—H1P2107.8
C32—C31—H31A109.8OP3—CPR2—CPR3107.4 (4)
C30—C31—H31A109.7OP3—CPR2—CPR1107.1 (3)
C32—C31—H31B109.7CPR3—CPR2—CPR1111.7 (3)
C30—C31—H31B109.5OP3—CPR2—H2PR110.1
H31A—C31—H31B108.2CPR3—CPR2—H2PR110.2
N34—C32—O33120.8 (5)CPR1—CPR2—H2PR110.2
N34—C32—C31122.3 (5)CPR2—CPR3—H3P1109.5
O33—C32—C31116.9 (4)CPR2—CPR3—H3P2109.5
C32—N34—H34A120.0H3P1—CPR3—H3P2109.5
C32—N34—H34B120.0CPR2—CPR3—H3P3109.4
H34A—N34—H34B120.0H3P1—CPR3—H3P3109.5
C5—C35—H35A109.5H3P2—CPR3—H3P3109.5
C5—C35—H35B109.4S2AX—C1AX—N1AX16.0 (6)
H35A—C35—H35B109.5S2AX—C1AX—S1AX164.9 (10)
C5—C35—H35C109.5N1AX—C1AX—S1AX179.0 (10)
H35A—C35—H35C109.5C9AC—S1AX—C1AX140.8 (15)
H35B—C35—H35C109.5C9AC—S1AX—C7AC37.0 (15)
C7—C36—H36A109.4C1AX—S1AX—C7AC135.2 (7)
C7—C36—H36B109.5C1AX—N1AX—C2AX89.0 (9)
H36A—C36—H36B109.5C1AX—N1AX—Co153.9 (8)
C7—C36—H36C109.5C2AX—N1AX—Co116.7 (7)
H36A—C36—H36C109.5C1AX—S2AX—C2AX107.0 (8)
H36B—C36—H36C109.5C1AX—S2AX—Co140.5 (7)
C38—C37—C7111.2 (3)C2AX—S2AX—Co108.3 (5)
C38—C37—H37A109.5C2AX—N2AX—C5AC172.4 (18)
C7—C37—H37A109.4N2AX—C2AX—S2AX177.2 (13)
C38—C37—H37B109.4N2AX—C2AX—N1AX171.4 (13)
C7—C37—H37B109.4S2AX—C2AX—N1AX11.3 (3)
H37A—C37—H37B108.0O1AC—C1AC—C3AC123.8 (10)
O39—C38—N40123.1 (4)O1AC—C1AC—C2AC120.7 (11)
O39—C38—C37119.8 (4)C3AC—C1AC—C2AC115.5 (11)
N40—C38—C37117.1 (4)C1AC—C2AC—H2A1110.1
C38—N40—H40A119.9C1AC—C2AC—H2A2109.4
C38—N40—H40B120.1H2A1—C2AC—H2A2109.5
H40A—N40—H40B120.0C1AC—C2AC—H2A3109.0
C42—C41—C8113.7 (4)H2A1—C2AC—H2A3109.4
C42—C41—H41A108.8H2A2—C2AC—H2A3109.5
C8—C41—H41A108.8C1AC—C3AC—H3A1109.9
C42—C41—H41B108.9C1AC—C3AC—H3A2109.3
C8—C41—H41B108.8H3A1—C3AC—H3A2109.5
H41A—C41—H41B107.7C1AC—C3AC—H3A3109.3
C43—C42—C41112.1 (5)H3A1—C3AC—H3A3109.5
C43—C42—H42A109.4H3A2—C3AC—H3A3109.5
C41—C42—H42A109.1H1W1—OW1—H1W2109.1
C43—C42—H42B109.1H2W1—OW2—H2W2109.1
C41—C42—H42B109.2H3W1—OW3—H3W2109.1
H42A—C42—H42B107.9H4W1—OW4—H4W2109.1
O44—C43—N45122.0 (6)H5W1—OW5—H5W2109.1
O44—C43—C42122.9 (5)H6W1—OW6A—H6W2109.1
N45—C43—C42115.0 (6)H8W1—OW8—H8W2109.1
C43—N45—H45A119.9O2AC—C4AC—C6AC123 (3)
C43—N45—H45B120.1O2AC—C4AC—C5AC113 (3)
H45A—N45—H45B120.0C6AC—C4AC—C5AC123 (3)
C12—C46—H46A109.5N2AX—C5AC—C4AC155 (3)
C12—C46—H46B109.5O3AC—C7AC—C9AC129 (3)
H46A—C46—H46B109.5O3AC—C7AC—C8AC121.1 (19)
C12—C46—H46C109.4C9AC—C7AC—C8AC110 (2)
H46A—C46—H46C109.5O3AC—C7AC—S1AX89.4 (14)
H46B—C46—H46C109.5C9AC—C7AC—S1AX45.0 (19)
C12—C47—H47A109.5C8AC—C7AC—S1AX143.7 (16)
C12—C47—H47B109.5C7AC—C9AC—S1AX98 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N29—H29A···O44i0.862.142.995 (8)173
N29—H29B···OW8i0.862.253.078 (15)160
N34—H34A···OW12ii0.861.992.807 (12)159
N34—H34B···OW6A0.862.052.777 (7)142
N40—H40A···OP4iii0.862.102.954 (5)171
N40—H40B···OW5iii0.862.172.908 (7)144
N45—H45A···O2ACiv0.862.372.89 (4)119
N45—H45B···O1ACiv0.862.143.000 (11)174
N52—H52A···O28v0.862.102.836 (8)144
N52—H52B···OW1vi0.862.052.885 (8)165
N59—H59···OW40.862.062.911 (6)172
N63—H63A···O51vii0.862.152.962 (6)158
N63—H63B···OW6Ai0.861.962.807 (8)170
OR7—H7R···OW30.821.942.758 (5)176
OR8—H8R···OW120.822.032.811 (12)159
OW1—H1W2···O58viii0.942.042.809 (7)138
OW2—H2W1···O39ix0.941.782.670 (6)159
OW2—H2W2···OP40.941.832.685 (6)152
OW3—H3W1···OP5viii0.941.832.729 (6)160
OW3—H3W2···OW20.941.872.778 (7)163
OW4—H4W1···OW30.941.892.820 (6)177
OW4—H4W2···O620.942.062.900 (6)148
OW5—H5W1···N40ix0.942.102.908 (7)144
OW6A—H6W2···OW80.942.172.741 (11)119
Symmetry codes: (i) x, y+1/2, z+1/2; (ii) x1, y, z; (iii) x+1/2, y, z1/2; (iv) x+1, y1/2, 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) x1/2, y+1/2, z+1; (ix) x+1/2, y, z+1/2.
(SeCNCbl) top
Crystal data top
(C63H88CoN14O14PSe)·(C3H6O)·11(H2O)Dx = 1.266 Mg m3
Mr = 1690.59Synchrotron radiation, λ = 0.71000 Å
Orthorhombic, p212121Cell parameters from three frames with I>20sigma(I) reflections
a = 15.660 (15) Åθ = not available–not available°
b = 22.70 (3) ŵ = 0.70 mm1
c = 24.96 (3) ÅT = 100 K
V = 8872 (17) Å3Prism, red
Z = 40.4 × 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, ItalyRint = 0.040
Si111 monochromatorθmax = 26.0°, θmin = 4.5°
60 frames rotaton 3=B0 phi scansh = 1919
17155 measured reflectionsk = 2828
16620 independent reflectionsl = 3030
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.088H 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 reflectionsΔρmax = 0.87 e Å3
1026 parametersΔρmin = 2.12 e Å3
0 restraintsAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methodsAbsolute 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
xyzUiso*/UeqOcc. (<1)
Co10.26992 (4)0.09176 (3)0.24147 (3)0.02367 (17)
C10.1525 (3)0.1791 (2)0.2841 (2)0.0267 (10)
C20.0558 (3)0.1934 (3)0.2729 (2)0.0319 (11)
C30.0149 (3)0.1309 (3)0.2767 (2)0.0319 (11)
H30.03450.12870.25140.038*
C40.0856 (3)0.0926 (3)0.2560 (2)0.0305 (10)
C50.0738 (3)0.0344 (3)0.2332 (2)0.0308 (11)
C60.1412 (4)0.0026 (3)0.2253 (2)0.0313 (11)
C70.1369 (4)0.0669 (3)0.2050 (2)0.0315 (11)
C80.2271 (4)0.0899 (2)0.2221 (2)0.0328 (11)
H80.25020.11710.19410.039*
C90.2785 (3)0.0340 (2)0.2232 (2)0.0283 (10)
C100.3659 (4)0.0314 (2)0.2129 (2)0.0322 (11)
H100.39470.06760.20690.039*
C110.4147 (4)0.0204 (2)0.2109 (2)0.0309 (11)
C120.5053 (4)0.0218 (3)0.1904 (3)0.0374 (13)
C130.5371 (4)0.0806 (3)0.2144 (3)0.0364 (13)
H130.57470.10140.18810.044*
C140.4533 (3)0.1143 (2)0.2212 (2)0.0281 (10)
C150.4483 (3)0.1743 (2)0.2279 (2)0.0289 (11)
C160.3676 (3)0.2024 (2)0.2408 (2)0.0261 (10)
C170.3507 (3)0.2695 (2)0.2433 (2)0.0290 (10)
C180.2615 (4)0.2703 (2)0.2702 (2)0.0296 (10)
H180.27040.26670.30980.035*
C190.2216 (3)0.2126 (2)0.2507 (2)0.0285 (10)
H190.19940.21870.21350.034*
C200.1764 (4)0.1807 (2)0.3433 (2)0.0293 (11)
H20A0.16280.21960.35810.044*
H20B0.23770.17310.34720.044*
H20C0.14410.15050.36260.044*
N210.1601 (3)0.11779 (18)0.26199 (17)0.0244 (8)
N220.2274 (3)0.0134 (2)0.23180 (16)0.0278 (9)
N230.3859 (3)0.07476 (19)0.22308 (18)0.0268 (9)
N240.2979 (3)0.1728 (2)0.24804 (17)0.0267 (9)
C250.0145 (4)0.2377 (3)0.3112 (3)0.0423 (14)
H25A0.04610.24190.30230.064*
H25B0.04290.27600.30760.064*
H25C0.02030.22360.34810.064*
C260.0458 (4)0.2149 (3)0.2130 (3)0.0389 (13)
H26A0.07570.25310.20910.047*
H26B0.07450.18620.18920.047*
C270.0465 (4)0.2225 (4)0.1941 (3)0.0552 (19)
O280.0972 (5)0.1852 (7)0.1937 (7)0.226 (10)
N290.0654 (5)0.2737 (3)0.1736 (4)0.074 (2)
H29A0.11630.27980.15970.089*
H29B0.02730.30220.17370.089*
C300.0131 (3)0.1066 (3)0.3320 (3)0.0388 (14)
H30A0.00120.06420.33370.047*
H30B0.02040.12690.36020.047*
C310.1070 (4)0.1139 (4)0.3445 (3)0.0525 (18)
H31A0.14170.09710.31510.063*
H31B0.12100.15630.34760.063*
C320.1279 (4)0.0823 (3)0.3974 (3)0.0480 (16)
O330.1131 (4)0.1110 (3)0.4420 (3)0.0654 (15)
N340.1580 (4)0.0308 (3)0.3986 (3)0.0537 (16)
H34A0.16930.01390.42950.064*
H34B0.16780.01180.36850.064*
C350.0173 (4)0.0172 (3)0.2197 (3)0.0396 (13)
H35A0.05400.05220.22140.059*
H35B0.03750.01220.24550.059*
H35C0.01930.00060.18350.059*
C360.0641 (4)0.1049 (3)0.2274 (2)0.0349 (12)
H36A0.07970.14660.22470.052*
H36B0.01190.09770.20680.052*
H36C0.05430.09480.26510.052*
C370.1326 (4)0.0627 (3)0.1426 (2)0.0378 (13)
H37A0.07910.04240.13200.045*
H37B0.18120.03880.12940.045*
C380.1354 (4)0.1228 (3)0.1167 (2)0.0366 (13)
O390.2036 (3)0.1468 (3)0.1088 (2)0.0594 (15)
N400.0620 (4)0.1470 (2)0.1025 (2)0.0404 (11)
H40A0.06130.18170.08680.049*
H40B0.01370.12830.10880.049*
C410.2282 (4)0.1204 (2)0.2769 (3)0.0372 (12)
H41A0.20230.09340.30350.045*
H41B0.19160.15590.27490.045*
C420.3145 (5)0.1385 (3)0.2968 (3)0.0489 (16)
H42A0.34380.16090.26820.059*
H42B0.34860.10260.30390.059*
C430.3128 (6)0.1748 (4)0.3462 (4)0.071 (3)
O440.2504 (5)0.2073 (4)0.3564 (3)0.107 (3)
N450.3831 (5)0.1750 (4)0.3756 (4)0.084 (3)
H45A0.38710.19860.40340.101*
H45B0.42580.15160.36720.101*
C460.5563 (4)0.0334 (3)0.2036 (3)0.0461 (16)
H46A0.60840.03420.18180.069*
H46B0.52180.06830.19570.069*
H46C0.57160.03310.24170.069*
C470.4993 (5)0.0294 (3)0.1284 (3)0.0493 (17)
H47A0.46900.06610.12010.074*
H47B0.46810.00400.11300.074*
H47C0.55690.03090.11310.074*
C480.5803 (4)0.0784 (3)0.2692 (3)0.0379 (13)
H48A0.54600.05230.29260.045*
H48B0.57810.11840.28490.045*
C490.6744 (4)0.0569 (3)0.2713 (3)0.0435 (15)
H49A0.69860.06670.30680.052*
H49B0.67530.01350.26750.052*
C500.7297 (4)0.0835 (3)0.2287 (3)0.0522 (17)
O510.7588 (3)0.0537 (3)0.1916 (3)0.0635 (15)
N520.7433 (4)0.1419 (3)0.2337 (3)0.0566 (16)
H52A0.77430.16070.20980.068*
H52B0.72120.16120.26100.068*
C530.5278 (4)0.2113 (3)0.2215 (3)0.0354 (12)
H53A0.54530.22660.25660.053*
H53B0.51580.24430.19730.053*
H53C0.57380.18710.20660.053*
C540.3467 (5)0.2909 (3)0.1837 (2)0.0407 (14)
H54A0.32990.33250.18280.061*
H54B0.30480.26740.16400.061*
H54C0.40300.28640.16710.061*
C550.4160 (3)0.3076 (2)0.2736 (2)0.0285 (10)
H55A0.46880.30980.25180.034*
H55B0.39290.34810.27640.034*
C560.4403 (4)0.2866 (2)0.3300 (2)0.0312 (11)
H56A0.39280.29510.35500.037*
H56B0.44940.24340.32950.037*
C570.5208 (4)0.3168 (3)0.3497 (2)0.0333 (12)
O580.5888 (3)0.3111 (2)0.3254 (2)0.0468 (11)
N590.5136 (3)0.3491 (2)0.3944 (2)0.0312 (10)
H590.46260.35320.40870.037*
C600.2055 (4)0.3254 (2)0.2604 (3)0.0364 (12)
H60A0.21070.33710.22230.044*
H60B0.14500.31490.26700.044*
C610.2281 (4)0.3772 (2)0.2948 (2)0.0343 (11)
O620.2561 (3)0.3707 (2)0.34094 (17)0.0403 (10)
N630.2104 (3)0.4300 (2)0.2731 (3)0.0438 (13)
H63A0.21850.46230.29190.053*
H63B0.19070.43220.24010.053*
NB10.3827 (3)0.0650 (2)0.39084 (18)0.0276 (9)
CB20.3716 (3)0.0889 (2)0.3412 (2)0.0243 (9)
H2B0.41090.11530.32500.029*
NB30.2991 (3)0.07104 (18)0.31804 (17)0.0235 (8)
CB40.1801 (3)0.0081 (2)0.3576 (2)0.0283 (10)
H4B0.14320.01080.32740.034*
CB50.1553 (4)0.0243 (3)0.4026 (2)0.0343 (12)
CB60.2107 (4)0.0289 (3)0.4477 (2)0.0388 (13)
CB70.2879 (4)0.0006 (2)0.4479 (2)0.0323 (12)
H7B0.32490.00310.47800.039*
CB80.3109 (3)0.0323 (2)0.4026 (2)0.0258 (10)
CB90.2576 (3)0.0357 (2)0.3571 (2)0.0242 (10)
CB100.0695 (4)0.0558 (4)0.4040 (3)0.0506 (18)
H10A0.02580.02910.41800.076*
H10B0.07360.09060.42710.076*
H10C0.05390.06810.36760.076*
CB110.1834 (6)0.0641 (5)0.4965 (3)0.069 (3)
H11A0.20880.10350.49490.103*
H11B0.12100.06750.49700.103*
H11C0.20270.04400.52910.103*
CR10.4447 (3)0.0863 (2)0.4292 (2)0.0274 (10)
H1R0.45210.05670.45860.033*
CR20.4213 (3)0.1463 (2)0.4533 (2)0.0274 (10)
H2R0.38460.14200.48580.033*
CR30.5105 (3)0.1683 (2)0.4674 (2)0.0289 (11)
H3R0.52750.15230.50320.035*
CR40.5687 (4)0.1435 (3)0.4247 (3)0.0432 (14)
H4R0.58100.17410.39690.052*
CR50.6532 (4)0.1185 (4)0.4476 (3)0.0504 (17)
H5R10.68770.10230.41790.060*
H5R20.68610.15090.46420.060*
OR60.5242 (2)0.0940 (2)0.40112 (17)0.0357 (9)
OR70.3813 (2)0.18059 (17)0.41336 (16)0.0305 (8)
H7R0.35630.20930.42770.046*
OR80.6398 (4)0.0736 (3)0.4864 (2)0.0610 (14)
H8R0.60450.08540.50940.092*
P10.53390 (10)0.26468 (6)0.52373 (6)0.0330 (3)
OP20.5148 (3)0.23142 (17)0.46870 (17)0.0333 (9)
OP30.5489 (3)0.32915 (16)0.50310 (16)0.0317 (8)
OP40.4580 (4)0.2673 (2)0.5595 (2)0.0570 (14)
OP50.6103 (3)0.23889 (19)0.5493 (2)0.0450 (11)
CPR10.5851 (4)0.3779 (2)0.4206 (2)0.0321 (11)
H1P10.56650.41710.43360.039*
H1P20.63120.38410.39410.039*
CPR20.6206 (3)0.3427 (3)0.4679 (2)0.0321 (11)
H2PR0.64760.30550.45480.038*
CPR30.6844 (4)0.3782 (3)0.5000 (3)0.0424 (14)
H3P10.73240.38930.47700.064*
H3P20.70540.35440.53000.064*
H3P30.65670.41380.51390.064*
Se1A0.23612 (7)0.10271 (5)0.14885 (4)0.0703 (3)
N1A0.3729 (14)0.1730 (8)0.0980 (6)0.161 (7)
C1A0.3181 (9)0.1438 (7)0.1199 (5)0.102 (4)
O1AC0.4797 (6)0.4138 (5)0.1548 (5)0.121 (3)
C1AC0.4346 (8)0.4330 (5)0.1191 (5)0.083 (3)
C2AC0.3478 (10)0.4505 (6)0.1304 (9)0.121 (6)
H2A10.32670.42880.16160.182*
H2A20.31170.44170.09930.182*
H2A30.34600.49290.13780.182*
C3AC0.4689 (10)0.4361 (7)0.0641 (7)0.111 (4)
H3A10.53140.43810.06550.167*
H3A20.44670.47120.04620.167*
H3A30.45150.40090.04420.167*
OW10.1986 (5)0.2891 (4)0.6708 (3)0.0816 (19)
H1W10.22880.29640.63910.122*
H1W20.16240.25680.66550.122*
OW20.2887 (5)0.2583 (3)0.5779 (3)0.0707 (17)
H2W10.28120.21780.57240.106*
H2W20.34660.26750.57410.106*
OW30.2836 (4)0.2643 (2)0.4648 (2)0.0501 (12)
H3W10.22710.25170.46910.075*
H3W20.29760.29010.49270.075*
OW40.3489 (3)0.3778 (3)0.4419 (2)0.0536 (12)
H4W10.29760.35920.45100.080*
H4W20.35310.38040.40460.080*
OW50.6216 (3)0.1284 (2)0.5876 (2)0.0478 (11)
H5W10.64690.12640.62150.072*
H5W20.60670.09040.57650.072*
OW60.2345 (10)0.0113 (5)0.4932 (7)0.158 (6)
H6W30.19060.00660.51270.237*
H6W40.27790.01630.48720.237*
OW6A0.1293 (5)0.0595 (3)0.3269 (3)0.0788 (19)
H6W10.08150.08320.33300.118*
H6W20.17710.07690.34280.118*
OW80.1007 (9)0.1680 (5)0.3758 (5)0.131 (4)
H8W10.14450.17710.39990.197*
H8W20.05570.15020.39440.197*
OW90.0474 (9)0.0106 (6)0.0463 (5)0.072 (3)*0.50
OW100.2092 (17)0.0842 (11)0.5852 (10)0.135 (7)*0.50
OW130.5876 (11)0.0376 (7)0.5785 (7)0.088 (4)*0.50
OW120.475 (2)0.1100 (14)0.5678 (13)0.161 (10)*0.50
OW110.1133 (18)0.1011 (12)0.0796 (10)0.069 (6)*0.25
OW610.160 (2)0.2457 (17)0.0823 (15)0.102 (10)*0.25
OW910.0063 (12)0.0513 (9)0.0602 (7)0.043 (4)*0.25
OW140.2051 (17)0.5052 (12)0.9071 (10)0.067 (6)*0.25
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0183 (3)0.0204 (3)0.0323 (3)0.0015 (3)0.0011 (2)0.0031 (2)
C10.021 (2)0.024 (3)0.035 (2)0.003 (2)0.0071 (19)0.001 (2)
C20.025 (3)0.031 (3)0.040 (3)0.009 (2)0.009 (2)0.002 (2)
C30.020 (2)0.038 (3)0.038 (3)0.003 (2)0.0043 (19)0.004 (2)
C40.021 (2)0.033 (3)0.037 (2)0.001 (2)0.0036 (19)0.003 (2)
C50.019 (2)0.031 (3)0.042 (3)0.005 (2)0.005 (2)0.005 (2)
C60.024 (2)0.030 (3)0.040 (3)0.008 (2)0.002 (2)0.004 (2)
C70.027 (3)0.031 (3)0.037 (3)0.006 (2)0.000 (2)0.006 (2)
C80.025 (2)0.026 (3)0.047 (3)0.005 (3)0.002 (2)0.008 (2)
C90.026 (3)0.018 (2)0.040 (2)0.003 (2)0.004 (2)0.0074 (19)
C100.026 (3)0.017 (2)0.054 (3)0.003 (2)0.006 (2)0.009 (2)
C110.030 (3)0.018 (2)0.045 (3)0.002 (2)0.001 (2)0.006 (2)
C120.029 (3)0.022 (3)0.061 (4)0.001 (2)0.010 (2)0.010 (2)
C130.021 (2)0.030 (3)0.058 (3)0.001 (2)0.010 (2)0.008 (2)
C140.023 (2)0.022 (2)0.039 (2)0.002 (2)0.0077 (19)0.010 (2)
C150.021 (2)0.024 (2)0.042 (3)0.001 (2)0.0010 (19)0.004 (2)
C160.024 (2)0.022 (2)0.033 (2)0.001 (2)0.0015 (19)0.0038 (19)
C170.029 (2)0.022 (2)0.037 (2)0.003 (2)0.006 (2)0.001 (2)
C180.028 (2)0.018 (2)0.042 (3)0.003 (2)0.005 (2)0.0038 (19)
C190.019 (2)0.028 (2)0.038 (3)0.006 (2)0.0018 (19)0.001 (2)
C200.031 (3)0.028 (3)0.029 (2)0.001 (2)0.0046 (19)0.005 (2)
N210.0201 (19)0.021 (2)0.0324 (19)0.0031 (16)0.0057 (16)0.0029 (17)
N220.0187 (19)0.032 (2)0.033 (2)0.0093 (19)0.0012 (17)0.0021 (17)
N230.024 (2)0.020 (2)0.037 (2)0.0016 (17)0.0032 (17)0.0027 (16)
N240.0172 (18)0.032 (2)0.031 (2)0.0039 (17)0.0010 (15)0.0034 (17)
C250.030 (3)0.043 (3)0.054 (4)0.012 (3)0.001 (2)0.007 (3)
C260.025 (3)0.043 (3)0.049 (3)0.003 (3)0.014 (2)0.011 (3)
C270.025 (3)0.081 (6)0.060 (4)0.004 (3)0.012 (3)0.019 (4)
O280.061 (5)0.285 (16)0.332 (18)0.092 (8)0.114 (8)0.252 (16)
N290.065 (4)0.059 (4)0.099 (6)0.033 (4)0.042 (4)0.021 (4)
C300.020 (2)0.050 (4)0.046 (3)0.004 (2)0.000 (2)0.003 (3)
C310.028 (3)0.076 (5)0.054 (4)0.002 (3)0.000 (3)0.002 (4)
C320.039 (3)0.051 (4)0.054 (4)0.016 (3)0.010 (3)0.010 (3)
O330.065 (3)0.058 (3)0.074 (4)0.017 (3)0.004 (3)0.002 (3)
N340.052 (3)0.041 (3)0.068 (4)0.020 (3)0.028 (3)0.023 (3)
C350.025 (3)0.040 (3)0.055 (3)0.008 (2)0.008 (2)0.007 (3)
C360.026 (2)0.037 (3)0.042 (3)0.007 (2)0.003 (2)0.003 (2)
C370.036 (3)0.039 (3)0.039 (3)0.014 (3)0.002 (2)0.008 (2)
C380.035 (3)0.037 (3)0.038 (3)0.013 (3)0.000 (2)0.007 (2)
O390.033 (2)0.076 (4)0.069 (3)0.003 (2)0.007 (2)0.037 (3)
N400.037 (3)0.035 (3)0.050 (3)0.004 (2)0.005 (2)0.008 (2)
C410.036 (3)0.022 (3)0.053 (3)0.004 (3)0.001 (3)0.001 (2)
C420.037 (3)0.035 (3)0.075 (5)0.010 (3)0.009 (3)0.009 (3)
C430.066 (5)0.069 (6)0.079 (6)0.024 (5)0.034 (5)0.013 (5)
O440.097 (6)0.118 (6)0.105 (5)0.068 (5)0.059 (5)0.075 (5)
N450.063 (5)0.082 (6)0.108 (6)0.023 (4)0.045 (5)0.029 (5)
C460.027 (3)0.031 (3)0.080 (5)0.003 (3)0.001 (3)0.016 (3)
C470.046 (4)0.041 (3)0.061 (4)0.014 (3)0.021 (3)0.020 (3)
C480.025 (3)0.029 (3)0.060 (4)0.002 (2)0.001 (2)0.010 (2)
C490.029 (3)0.029 (3)0.073 (5)0.001 (2)0.004 (3)0.007 (3)
C500.022 (3)0.047 (4)0.087 (5)0.001 (3)0.004 (3)0.009 (3)
O510.044 (3)0.051 (3)0.096 (4)0.005 (3)0.006 (3)0.012 (3)
N520.036 (3)0.044 (3)0.090 (5)0.005 (3)0.004 (3)0.005 (3)
C530.024 (3)0.028 (3)0.054 (3)0.001 (2)0.009 (2)0.002 (2)
C540.050 (4)0.035 (3)0.037 (3)0.005 (3)0.003 (3)0.006 (2)
C550.025 (2)0.019 (2)0.041 (3)0.002 (2)0.0028 (19)0.000 (2)
C560.032 (3)0.024 (2)0.037 (3)0.008 (2)0.005 (2)0.002 (2)
C570.025 (3)0.031 (3)0.044 (3)0.005 (2)0.001 (2)0.001 (2)
O580.028 (2)0.054 (3)0.058 (3)0.009 (2)0.0029 (19)0.011 (2)
N590.021 (2)0.027 (2)0.046 (3)0.0064 (18)0.0019 (18)0.0021 (19)
C600.033 (3)0.026 (3)0.051 (3)0.006 (2)0.009 (2)0.006 (2)
C610.026 (2)0.024 (3)0.053 (3)0.004 (2)0.008 (2)0.000 (2)
O620.030 (2)0.044 (2)0.047 (2)0.0023 (18)0.0055 (17)0.0099 (18)
N630.033 (3)0.019 (2)0.079 (4)0.002 (2)0.009 (2)0.004 (2)
NB10.019 (2)0.025 (2)0.038 (2)0.0016 (18)0.0074 (17)0.0010 (18)
CB20.022 (2)0.017 (2)0.034 (2)0.0041 (19)0.0018 (18)0.0003 (18)
NB30.0198 (19)0.0163 (19)0.034 (2)0.0019 (16)0.0005 (16)0.0028 (16)
CB40.024 (2)0.025 (3)0.036 (2)0.003 (2)0.004 (2)0.001 (2)
CB50.026 (3)0.036 (3)0.040 (3)0.014 (2)0.003 (2)0.005 (2)
CB60.034 (3)0.041 (3)0.042 (3)0.010 (3)0.010 (2)0.009 (3)
CB70.032 (3)0.028 (3)0.036 (3)0.007 (2)0.007 (2)0.008 (2)
CB80.024 (2)0.016 (2)0.037 (2)0.005 (2)0.0026 (19)0.0027 (19)
CB90.020 (2)0.020 (2)0.032 (2)0.0008 (19)0.0012 (18)0.0000 (18)
CB100.031 (3)0.069 (5)0.051 (3)0.028 (3)0.006 (3)0.014 (3)
CB110.056 (5)0.095 (7)0.055 (4)0.040 (5)0.016 (4)0.033 (4)
CR10.021 (2)0.023 (2)0.038 (2)0.004 (2)0.0035 (19)0.001 (2)
CR20.022 (2)0.022 (2)0.038 (2)0.002 (2)0.0055 (19)0.003 (2)
CR30.026 (3)0.019 (2)0.042 (3)0.000 (2)0.005 (2)0.001 (2)
CR40.028 (3)0.037 (3)0.064 (4)0.010 (3)0.005 (3)0.015 (3)
CR50.032 (3)0.057 (4)0.062 (4)0.004 (3)0.010 (3)0.016 (3)
OR60.0172 (17)0.040 (2)0.049 (2)0.0021 (17)0.0043 (15)0.0130 (19)
OR70.0247 (18)0.0235 (18)0.0431 (19)0.0008 (15)0.0104 (15)0.0007 (15)
OR80.057 (3)0.058 (3)0.069 (3)0.009 (3)0.011 (3)0.001 (3)
P10.0337 (7)0.0219 (7)0.0436 (7)0.0007 (6)0.0012 (6)0.0016 (6)
OP20.034 (2)0.0209 (18)0.045 (2)0.0066 (16)0.0155 (16)0.0001 (15)
OP30.0293 (19)0.0202 (17)0.046 (2)0.0008 (16)0.0012 (16)0.0026 (15)
OP40.061 (3)0.037 (2)0.074 (3)0.007 (2)0.034 (3)0.009 (2)
OP50.051 (3)0.026 (2)0.058 (3)0.002 (2)0.025 (2)0.0016 (19)
CPR10.027 (3)0.024 (3)0.045 (3)0.008 (2)0.006 (2)0.002 (2)
CPR20.019 (2)0.030 (3)0.047 (3)0.003 (2)0.003 (2)0.004 (2)
CPR30.032 (3)0.043 (4)0.052 (3)0.011 (3)0.009 (3)0.001 (3)
Se1A0.0724 (6)0.0741 (6)0.0643 (5)0.0007 (5)0.0054 (4)0.0058 (4)
N1A0.236 (19)0.151 (13)0.097 (8)0.076 (14)0.026 (10)0.026 (9)
C1A0.097 (9)0.115 (10)0.092 (8)0.049 (8)0.008 (6)0.025 (7)
O1AC0.074 (5)0.151 (9)0.138 (8)0.026 (6)0.029 (5)0.009 (7)
C1AC0.090 (7)0.065 (6)0.093 (7)0.007 (6)0.010 (6)0.021 (5)
C2AC0.105 (10)0.071 (7)0.188 (17)0.035 (8)0.025 (10)0.017 (9)
C3AC0.105 (10)0.104 (9)0.125 (11)0.017 (8)0.023 (8)0.026 (8)
OW10.063 (4)0.084 (5)0.098 (5)0.005 (4)0.000 (3)0.013 (4)
OW20.084 (5)0.048 (3)0.080 (4)0.008 (3)0.011 (3)0.007 (3)
OW30.065 (3)0.037 (2)0.048 (2)0.011 (2)0.003 (2)0.0042 (19)
OW40.037 (2)0.064 (3)0.060 (3)0.004 (2)0.002 (2)0.003 (3)
OW50.033 (2)0.049 (3)0.062 (3)0.002 (2)0.001 (2)0.010 (2)
OW60.164 (12)0.108 (7)0.202 (13)0.050 (8)0.102 (11)0.067 (8)
OW6A0.079 (4)0.075 (4)0.083 (4)0.007 (4)0.010 (4)0.028 (3)
OW80.147 (10)0.092 (7)0.155 (10)0.024 (7)0.051 (8)0.035 (7)
Geometric parameters (Å, º) top
Co1—N211.889 (5)C50—N521.348 (10)
Co1—N241.898 (5)N52—H52A0.8800
Co1—N231.913 (5)N52—H52B0.8800
Co1—N221.915 (5)C53—H53A0.9800
Co1—NB32.020 (5)C53—H53B0.9800
Co1—Se1A2.384 (3)C53—H53C0.9800
C1—N211.502 (7)C54—H54A0.9800
C1—C201.525 (7)C54—H54B0.9800
C1—C191.563 (7)C54—H54C0.9800
C1—C21.573 (7)C55—C561.535 (8)
C2—C251.530 (8)C55—H55A0.9900
C2—C31.561 (8)C55—H55B0.9900
C2—C261.580 (8)C56—C571.516 (7)
C3—C41.500 (8)C56—H56A0.9900
C3—C301.550 (8)C56—H56B0.9900
C3—H31.0000C57—O581.233 (8)
C4—N211.308 (7)C57—N591.341 (8)
C4—C51.450 (8)N59—CPR11.451 (7)
C5—C61.364 (8)N59—H590.8800
C5—C351.517 (7)C60—C611.497 (8)
C6—N221.407 (7)C60—H60A0.9900
C6—C71.546 (8)C60—H60B0.9900
C7—C361.535 (8)C61—O621.242 (8)
C7—C371.563 (8)C61—N631.343 (8)
C7—C81.566 (8)N63—H63A0.8800
C8—C91.503 (7)N63—H63B0.8800
C8—C411.533 (8)NB1—CB21.363 (7)
C8—H81.0000NB1—CB81.380 (7)
C9—N221.358 (7)NB1—CR11.447 (6)
C9—C101.394 (8)CB2—NB31.337 (6)
C10—C111.404 (8)CB2—H2B0.9500
C10—H100.9500NB3—CB91.420 (6)
C11—N231.350 (7)CB4—CB91.367 (7)
C11—C121.507 (8)CB4—CB51.398 (8)
C12—C461.520 (9)CB4—H4B0.9500
C12—C131.547 (8)CB5—CB61.424 (8)
C12—C471.562 (11)CB5—CB101.523 (8)
C13—C141.527 (7)CB6—CB71.369 (8)
C13—C481.527 (9)CB6—CB111.518 (9)
C13—H131.0000CB7—CB81.402 (7)
C14—C151.375 (8)CB7—H7B0.9500
C14—N231.386 (7)CB8—CB91.411 (7)
C15—C161.452 (7)CB10—H10A0.9800
C15—C531.511 (8)CB10—H10B0.9800
C16—N241.296 (7)CB10—H10C0.9800
C16—C171.547 (7)CB11—H11A0.9802
C17—C551.539 (7)CB11—H11B0.9802
C17—C181.551 (8)CB11—H11C0.9802
C17—C541.565 (8)CR1—OR61.440 (6)
C18—C191.531 (7)CR1—CR21.532 (7)
C18—C601.548 (7)CR1—H1R1.0000
C18—H181.0000CR2—OR71.412 (6)
C19—N241.499 (6)CR2—CR31.525 (7)
C19—H191.0000CR2—H2R1.0000
C20—H20A0.9800CR3—OP21.434 (7)
C20—H20B0.9800CR3—CR41.513 (9)
C20—H20C0.9800CR3—H3R1.0000
C25—H25A0.9800CR4—OR61.449 (7)
C25—H25B0.9800CR4—CR51.549 (10)
C25—H25C0.9800CR4—H4R1.0000
C26—C271.529 (8)CR5—OR81.420 (11)
C26—H26A0.9900CR5—H5R10.9900
C26—H26B0.9900CR5—H5R20.9900
C27—O281.162 (13)OR7—H7R0.8400
C27—N291.305 (11)OR8—H8R0.8436
N29—H29A0.8800P1—OP51.477 (5)
N29—H29B0.8800P1—OP41.488 (5)
C30—C311.512 (8)P1—OP31.569 (4)
C30—H30A0.9900P1—OP21.596 (4)
C30—H30B0.9900OP3—CPR21.458 (7)
C31—C321.539 (11)CPR1—CPR21.530 (8)
C31—H31A0.9900CPR1—H1P10.9900
C31—H31B0.9900CPR1—H1P20.9900
C32—N341.260 (9)CPR2—CPR31.513 (8)
C32—O331.309 (9)CPR2—H2PR1.0000
N34—H34A0.8800CPR3—H3P10.9800
N34—H34B0.8800CPR3—H3P20.9800
C35—H35A0.9800CPR3—H3P30.9800
C35—H35B0.9800Se1A—C1A1.745 (11)
C35—H35C0.9800N1A—C1A1.213 (19)
C36—H36A0.9800O1AC—C1AC1.216 (15)
C36—H36B0.9800C1AC—C2AC1.444 (19)
C36—H36C0.9800C1AC—C3AC1.48 (2)
C37—C381.512 (9)C2AC—H2A10.9800
C37—H37A0.9900C2AC—H2A20.9800
C37—H37B0.9900C2AC—H2A30.9800
C38—O391.216 (8)C3AC—H3A10.9800
C38—N401.321 (8)C3AC—H3A20.9800
N40—H40A0.8800C3AC—H3A30.9800
N40—H40B0.8800OW1—H1W10.9352
C41—C421.497 (9)OW1—H1W20.9352
C41—H41A0.9900OW2—H2W10.9352
C41—H41B0.9900OW2—H2W20.9352
C42—C431.484 (12)OW3—H3W10.9352
C42—H42A0.9900OW3—H3W20.9352
C42—H42B0.9900OW4—H4W10.9352
C43—O441.250 (11)OW4—H4W20.9352
C43—N451.321 (11)OW5—H5W10.9352
N45—H45A0.8800OW5—H5W20.9352
N45—H45B0.8800OW6—H6W30.9352
C46—H46A0.9800OW6—H6W40.9352
C46—H46B0.9800OW6A—H6W10.9352
C46—H46C0.9800OW6A—H6W20.9352
C47—H47A0.9800OW8—H8W10.9352
C47—H47B0.9800OW8—H8W20.9352
C47—H47C0.9800OW9—OW911.18 (2)
C48—C491.551 (8)OW13—OW91i1.57 (3)
C48—H48A0.9900OW12—OW91i1.38 (4)
C48—H48B0.9900OW12—OW11i1.43 (4)
C49—C501.499 (11)OW11—OW12ii1.43 (4)
C49—H49A0.9900OW91—OW12ii1.38 (4)
C49—H49B0.9900OW91—OW13ii1.57 (3)
C50—O511.233 (9)
N21—Co1—N2483.29 (18)C12—C46—H46B109.5
N21—Co1—N23173.00 (19)H46A—C46—H46B109.5
N24—Co1—N2389.84 (19)C12—C46—H46C109.4
N21—Co1—N2290.46 (19)H46A—C46—H46C109.5
N24—Co1—N22172.53 (19)H46B—C46—H46C109.5
N23—Co1—N2296.5 (2)C12—C47—H47A109.5
N21—Co1—NB391.29 (18)C12—C47—H47B109.5
N24—Co1—NB395.25 (18)H47A—C47—H47B109.5
N23—Co1—NB387.98 (19)C12—C47—H47C109.5
N22—Co1—NB388.96 (18)H47A—C47—H47C109.5
N21—Co1—Se1A91.61 (14)H47B—C47—H47C109.5
N24—Co1—Se1A91.94 (13)C13—C48—C49117.5 (5)
N23—Co1—Se1A89.97 (15)C13—C48—H48A107.9
N22—Co1—Se1A84.11 (13)C49—C48—H48A107.9
NB3—Co1—Se1A172.51 (12)C13—C48—H48B107.9
N21—C1—C20111.0 (4)C49—C48—H48B107.9
N21—C1—C19101.6 (4)H48A—C48—H48B107.2
C20—C1—C19109.5 (4)C50—C49—C48113.5 (6)
N21—C1—C2101.7 (4)C50—C49—H49A108.9
C20—C1—C2113.8 (4)C48—C49—H49A108.9
C19—C1—C2118.1 (4)C50—C49—H49B108.8
C25—C2—C3112.8 (5)C48—C49—H49B108.9
C25—C2—C1115.6 (5)H49A—C49—H49B107.7
C3—C2—C1101.3 (4)O51—C50—N52123.4 (8)
C25—C2—C26110.2 (5)O51—C50—C49121.7 (7)
C3—C2—C26107.3 (5)N52—C50—C49114.9 (7)
C1—C2—C26109.1 (5)C50—N52—H52A119.9
C4—C3—C30108.1 (5)C50—N52—H52B120.1
C4—C3—C2101.7 (4)H52A—N52—H52B120.0
C30—C3—C2119.5 (5)C15—C53—H53A109.5
C4—C3—H3109.0C15—C53—H53B109.5
C30—C3—H3109.0H53A—C53—H53B109.5
C2—C3—H3109.0C15—C53—H53C109.5
N21—C4—C5123.9 (5)H53A—C53—H53C109.5
N21—C4—C3111.5 (5)H53B—C53—H53C109.5
C5—C4—C3124.6 (5)C17—C54—H54A109.4
C6—C5—C4121.3 (5)C17—C54—H54B109.5
C6—C5—C35122.5 (5)H54A—C54—H54B109.5
C4—C5—C35116.2 (5)C17—C54—H54C109.5
C5—C6—N22124.5 (5)H54A—C54—H54C109.5
C5—C6—C7126.5 (5)H54B—C54—H54C109.5
N22—C6—C7108.9 (5)C56—C55—C17116.1 (4)
C36—C7—C6116.4 (5)C56—C55—H55A108.2
C36—C7—C37111.5 (4)C17—C55—H55A108.3
C6—C7—C37105.6 (5)C56—C55—H55B108.3
C36—C7—C8112.5 (5)C17—C55—H55B108.3
C6—C7—C8100.7 (4)H55A—C55—H55B107.4
C37—C7—C8109.3 (5)C57—C56—C55111.2 (4)
C9—C8—C41111.0 (5)C57—C56—H56A109.3
C9—C8—C7101.9 (4)C55—C56—H56A109.3
C41—C8—C7113.8 (5)C57—C56—H56B109.5
C9—C8—H8110.0C55—C56—H56B109.4
C41—C8—H8109.9H56A—C56—H56B108.0
C7—C8—H8110.0O58—C57—N59122.6 (5)
N22—C9—C10125.1 (5)O58—C57—C56120.8 (5)
N22—C9—C8110.9 (5)N59—C57—C56116.6 (5)
C10—C9—C8123.9 (5)C57—N59—CPR1123.9 (5)
C9—C10—C11125.2 (5)C57—N59—H59118.0
C9—C10—H10117.4CPR1—N59—H59118.0
C11—C10—H10117.4C61—C60—C18114.2 (5)
N23—C11—C10125.2 (5)C61—C60—H60A108.7
N23—C11—C12111.8 (5)C18—C60—H60A108.7
C10—C11—C12122.9 (5)C61—C60—H60B108.7
C11—C12—C46113.8 (5)C18—C60—H60B108.7
C11—C12—C13101.0 (5)H60A—C60—H60B107.6
C46—C12—C13117.3 (6)O62—C61—N63123.5 (6)
C11—C12—C47106.3 (5)O62—C61—C60121.4 (5)
C46—C12—C47109.7 (5)N63—C61—C60114.9 (6)
C13—C12—C47107.9 (5)C61—N63—H63A120.1
C14—C13—C48107.3 (5)C61—N63—H63B119.9
C14—C13—C12101.4 (5)H63A—N63—H63B120.0
C48—C13—C12117.4 (5)CB2—NB1—CB8107.6 (4)
C14—C13—H13110.1CB2—NB1—CR1123.7 (4)
C48—C13—H13110.1CB8—NB1—CR1125.9 (5)
C12—C13—H13110.1NB3—CB2—NB1112.4 (4)
C15—C14—N23126.4 (5)NB3—CB2—H2B123.8
C15—C14—C13123.9 (5)NB1—CB2—H2B123.8
N23—C14—C13109.6 (4)CB2—NB3—CB9105.2 (4)
C14—C15—C16120.9 (5)CB2—NB3—Co1122.1 (3)
C14—C15—C53119.5 (5)CB9—NB3—Co1132.6 (3)
C16—C15—C53119.7 (5)CB9—CB4—CB5119.6 (5)
N24—C16—C15122.4 (5)CB9—CB4—H4B120.2
N24—C16—C17111.1 (4)CB5—CB4—H4B120.2
C15—C16—C17126.3 (5)CB4—CB5—CB6120.3 (5)
C55—C17—C16117.4 (4)CB4—CB5—CB10120.6 (5)
C55—C17—C18112.3 (4)CB6—CB5—CB10119.1 (5)
C16—C17—C18100.6 (4)CB7—CB6—CB5120.5 (5)
C55—C17—C54108.5 (5)CB7—CB6—CB11119.5 (5)
C16—C17—C54105.9 (4)CB5—CB6—CB11120.0 (6)
C18—C17—C54111.9 (5)CB6—CB7—CB8118.2 (5)
C19—C18—C60114.2 (5)CB6—CB7—H7B120.9
C19—C18—C17102.7 (4)CB8—CB7—H7B120.9
C60—C18—C17116.8 (5)NB1—CB8—CB7131.8 (5)
C19—C18—H18107.5NB1—CB8—CB9106.4 (4)
C60—C18—H18107.6CB7—CB8—CB9121.8 (5)
C17—C18—H18107.5CB4—CB9—CB8119.5 (5)
N24—C19—C18101.8 (4)CB4—CB9—NB3132.2 (5)
N24—C19—C1106.4 (4)CB8—CB9—NB3108.2 (4)
C18—C19—C1121.9 (4)CB5—CB10—H10A109.4
N24—C19—H19108.6CB5—CB10—H10B109.5
C18—C19—H19108.6H10A—CB10—H10B109.5
C1—C19—H19108.7CB5—CB10—H10C109.6
C1—C20—H20A109.5H10A—CB10—H10C109.5
C1—C20—H20B109.4H10B—CB10—H10C109.5
H20A—C20—H20B109.5CB6—CB11—H11A109.4
C1—C20—H20C109.5CB6—CB11—H11B109.5
H20A—C20—H20C109.5H11A—CB11—H11B109.5
H20B—C20—H20C109.5CB6—CB11—H11C109.6
C4—N21—C1112.1 (4)H11A—CB11—H11C109.5
C4—N21—Co1130.1 (4)H11B—CB11—H11C109.5
C1—N21—Co1117.5 (3)OR6—CR1—NB1107.3 (4)
C9—N22—C6110.0 (4)OR6—CR1—CR2106.8 (4)
C9—N22—Co1123.4 (4)NB1—CR1—CR2113.4 (4)
C6—N22—Co1126.1 (4)OR6—CR1—H1R109.7
C11—N23—C14109.3 (4)NB1—CR1—H1R109.8
C11—N23—Co1123.8 (4)CR2—CR1—H1R109.7
C14—N23—Co1126.9 (4)OR7—CR2—CR3112.9 (4)
C16—N24—C19111.4 (4)OR7—CR2—CR1108.7 (4)
C16—N24—Co1133.3 (4)CR3—CR2—CR199.5 (4)
C19—N24—Co1113.9 (3)OR7—CR2—H2R111.7
C2—C25—H25A109.6CR3—CR2—H2R111.7
C2—C25—H25B109.4CR1—CR2—H2R111.8
H25A—C25—H25B109.5OP2—CR3—CR4111.0 (5)
C2—C25—H25C109.4OP2—CR3—CR2112.1 (4)
H25A—C25—H25C109.5CR4—CR3—CR2105.5 (4)
H25B—C25—H25C109.5OP2—CR3—H3R109.4
C27—C26—C2114.9 (5)CR4—CR3—H3R109.4
C27—C26—H26A108.5CR2—CR3—H3R109.4
C2—C26—H26A108.5OR6—CR4—CR3106.6 (5)
C27—C26—H26B108.6OR6—CR4—CR5106.0 (5)
C2—C26—H26B108.6CR3—CR4—CR5113.0 (6)
H26A—C26—H26B107.5OR6—CR4—H4R110.3
O28—C27—N29119.4 (7)CR3—CR4—H4R110.4
O28—C27—C26124.6 (8)CR5—CR4—H4R110.3
N29—C27—C26115.8 (7)OR8—CR5—CR4112.9 (6)
C27—N29—H29A120.2OR8—CR5—H5R1109.0
C27—N29—H29B119.8CR4—CR5—H5R1109.1
H29A—N29—H29B120.0OR8—CR5—H5R2108.9
C31—C30—C3114.8 (5)CR4—CR5—H5R2109.0
C31—C30—H30A108.6H5R1—CR5—H5R2107.8
C3—C30—H30A108.5CR1—OR6—CR4108.2 (4)
C31—C30—H30B108.5CR2—OR7—H7R109.5
C3—C30—H30B108.6CR5—OR8—H8R109.9
H30A—C30—H30B107.5OP5—P1—OP4113.8 (4)
C30—C31—C32109.4 (6)OP5—P1—OP3113.0 (2)
C30—C31—H31A109.7OP4—P1—OP3106.2 (3)
C32—C31—H31A109.8OP5—P1—OP2109.6 (3)
C30—C31—H31B109.8OP4—P1—OP2112.7 (3)
C32—C31—H31B109.8OP3—P1—OP2100.8 (2)
H31A—C31—H31B108.2CR3—OP2—P1120.0 (3)
N34—C32—O33120.5 (7)CPR2—OP3—P1120.7 (3)
N34—C32—C31122.2 (7)N59—CPR1—CPR2113.1 (5)
O33—C32—C31117.3 (7)N59—CPR1—H1P1109.0
C32—N34—H34A119.9CPR2—CPR1—H1P1109.0
C32—N34—H34B120.1N59—CPR1—H1P2108.9
H34A—N34—H34B120.0CPR2—CPR1—H1P2108.9
C5—C35—H35A109.4H1P1—CPR1—H1P2107.7
C5—C35—H35B109.5OP3—CPR2—CPR3107.6 (5)
H35A—C35—H35B109.5OP3—CPR2—CPR1107.2 (4)
C5—C35—H35C109.5CPR3—CPR2—CPR1111.8 (5)
H35A—C35—H35C109.5OP3—CPR2—H2PR110.0
H35B—C35—H35C109.5CPR3—CPR2—H2PR110.1
C7—C36—H36A109.5CPR1—CPR2—H2PR110.1
C7—C36—H36B109.5CPR2—CPR3—H3P1109.5
H36A—C36—H36B109.5CPR2—CPR3—H3P2109.5
C7—C36—H36C109.5H3P1—CPR3—H3P2109.5
H36A—C36—H36C109.5CPR2—CPR3—H3P3109.5
H36B—C36—H36C109.5H3P1—CPR3—H3P3109.5
C38—C37—C7111.7 (5)H3P2—CPR3—H3P3109.5
C38—C37—H37A109.3C1A—Se1A—Co1107.1 (5)
C7—C37—H37A109.2N1A—C1A—Se1A177.3 (16)
C38—C37—H37B109.4O1AC—C1AC—C2AC120.2 (13)
C7—C37—H37B109.3O1AC—C1AC—C3AC119.0 (13)
H37A—C37—H37B107.9C2AC—C1AC—C3AC120.7 (14)
O39—C38—N40122.4 (6)C1AC—C2AC—H2A1109.2
O39—C38—C37120.0 (5)C1AC—C2AC—H2A2109.8
N40—C38—C37117.6 (6)H2A1—C2AC—H2A2109.5
C38—N40—H40A120.1C1AC—C2AC—H2A3109.4
C38—N40—H40B119.9H2A1—C2AC—H2A3109.5
H40A—N40—H40B120.0H2A2—C2AC—H2A3109.5
C42—C41—C8115.5 (6)C1AC—C3AC—H3A1109.5
C42—C41—H41A108.4C1AC—C3AC—H3A2109.4
C8—C41—H41A108.4H3A1—C3AC—H3A2109.5
C42—C41—H41B108.4C1AC—C3AC—H3A3109.5
C8—C41—H41B108.5H3A1—C3AC—H3A3109.5
H41A—C41—H41B107.5H3A2—C3AC—H3A3109.5
C43—C42—C41114.4 (7)H1W1—OW1—H1W2109.1
C43—C42—H42A108.7H2W1—OW2—H2W2109.1
C41—C42—H42A108.6H3W1—OW3—H3W2109.1
C43—C42—H42B108.7H4W1—OW4—H4W2109.1
C41—C42—H42B108.7H5W1—OW5—H5W2109.1
H42A—C42—H42B107.6H6W3—OW6—H6W4109.1
O44—C43—N45122.5 (9)H6W1—OW6A—H6W2109.1
O44—C43—C42120.6 (7)H8W1—OW8—H8W2109.1
N45—C43—C42116.6 (8)OW91i—OW12—OW11i96 (2)
C43—N45—H45A120.0OW9—OW91—OW12ii133 (2)
C43—N45—H45B120.0OW9—OW91—OW13ii116.2 (17)
H45A—N45—H45B120.0OW12ii—OW91—OW13ii110 (2)
C12—C46—H46A109.4
Symmetry codes: (i) x+1/2, y, z+1/2; (ii) x+1/2, y, z1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N29—H29A···O44iii0.882.163.023 (10)167
N29—H29B···OW8iii0.882.453.168 (17)139
N34—H34A···OW60.881.972.815 (13)159
N34—H34B···OW6A0.882.022.758 (9)141
N40—H40A···OP4ii0.882.082.951 (8)170
N40—H40B···OW5ii0.882.182.929 (8)142
N45—H45B···O1ACiv0.882.173.043 (14)174
N52—H52A···O28v0.882.132.864 (11)141
N52—H52B···OW1vi0.882.072.937 (11)167
N59—H59···OW40.882.042.914 (7)170
N63—H63A···O51vii0.882.142.983 (9)159
N63—H63B···OW6Aiii0.881.942.811 (10)170
OR7—H7R···OW30.841.932.756 (7)169
OR8—H8R···OW50.842.202.831 (9)132
OW1—H1W1···OW20.941.992.803 (11)144
OW1—H1W2···O58viii0.941.942.853 (10)165
OW2—H2W1···O39i0.941.872.648 (9)139
OW2—H2W2···OP40.941.782.697 (10)166
OW3—H3W1···OP5viii0.941.902.737 (8)148
OW3—H3W2···OW20.942.252.827 (9)119
OW4—H4W1···OW30.942.192.831 (9)125
OW4—H4W2···O620.942.212.914 (7)132
OW5—H5W1···O62vi0.941.952.760 (7)144
OW5—H5W2···OR80.942.342.831 (9)112
OW6—H6W3···OW14ix0.942.022.56 (3)115
OW6—H6W4···OR8x0.941.832.759 (13)171
OW6A—H6W1···OW80.942.222.786 (15)118
OW8—H8W1···OW61xi0.941.832.41 (4)118
Symmetry codes: (i) x+1/2, y, z+1/2; (ii) x+1/2, y, z1/2; (iii) x, y+1/2, z+1/2; (iv) x+1, y1/2, 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) x1/2, y+1/2, z+1; (ix) x, y1/2, z+3/2; (x) x1, y, z; (xi) x, y1/2, z+1/2.
 

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