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Poly[[bis-[μ2-1,2-bis-(pyridin-4-yl)ethene-κ(2) N:N']bis-(thio-cyanato-κN)cobalt(II)] 1,2-bis-(pyridin-4-yl)ethene monosolvate dihydrate].
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PMID:  24426983     Owner:  NLM     Status:  PubMed-not-MEDLINE    
Abstract/OtherAbstract:
The asymmetric unit of the title compound, {[Co(NCS)2(C12H10N2)2]·C12H10N2·2H2O} n , consists of two independent Co(II) cations, four distinct thio-cyanate anions, six 1,2-bis-(pyridin-4-yl)ethene (4-bpe) mol-ecules and four lattice water mol-ecules. The Co(II) cations are each coordinated by two N-bonded thio-cyanate anions and four 4-bpe ligands within a slightly distorted CoN6 octa-hedron. The two independent Co(II) cations are linked by the 4-bpe ligands into two distinct layers, parallel to the ac and bc planes, that inter-penetrate. From this arrangement, channels are formed in which non-coordinated 4-bpe and lattice water mol-ecules are hydrogen-bonded into chains that elongate in the c-axis direction.
Authors:
Susanne Wöhlert; Inke Jess; Christian Näther
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Publication Detail:
Type:  Journal Article     Date:  2013-08-10
Journal Detail:
Title:  Acta crystallographica. Section E, Structure reports online     Volume:  69     ISSN:  1600-5368     ISO Abbreviation:  Acta Crystallogr Sect E Struct Rep Online     Publication Date:  2013  
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Created Date:  2014-01-15     Completed Date:  2014-01-15     Revised Date:  2014-01-24    
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Nlm Unique ID:  101089178     Medline TA:  Acta Crystallogr Sect E Struct Rep Online     Country:  United States    
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Languages:  eng     Pagination:  m482     Citation Subset:  -    
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Journal ID (nlm-ta): Acta Crystallogr Sect E Struct Rep Online
Journal ID (iso-abbrev): Acta Crystallogr Sect E Struct Rep Online
Journal ID (publisher-id): Acta Cryst. E
ISSN: 1600-5368
Publisher: International Union of Crystallography
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A full version of this article is available from Crystallography Journals Online.© Wöhlert et al. 2013
open-access:
Received Day: 25 Month: 7 Year: 2013
Accepted Day: 29 Month: 7 Year: 2013
collection publication date: Day: 01 Month: 9 Year: 2013
Electronic publication date: Day: 10 Month: 8 Year: 2013
pmc-release publication date: Day: 10 Month: 8 Year: 2013
Volume: 69 Issue: Pt 9
First Page: m482 Last Page: m482
PubMed Id: 24426983
ID: 3884497
Publisher Id: is5295
DOI: 10.1107/S1600536813021107
Coden: ACSEBH
Publisher Item Identifier: S1600536813021107

Poly[[bis­[μ2-1,2-bis­(pyridin-4-yl)ethene-κ2N:N′]bis­(thio­cyanato-κN)cobalt(II)] 1,2-bis­(pyridin-4-yl)ethene monosolvate dihydrate] Alternate Title:[Co(NCS)2(C12H10N2)2]·C12H10N2·2H2O
Susanne Wöhlerta*
Inke Jessa
Christian Näthera
aInstitut für Anorganische Chemie, Christian-Albrechts-Universität Kiel, Max-Eyth-Strasse 2, 24118 Kiel, Germany
Correspondence: Correspondence e-mail: swoehlert@ac.uni-kiel.de

Related literature  

For the background to this work, see: Wöhlert et al. (2011).[Chemical Structure ID: scheme1]


Experimental  
Crystal data  

  • [Co(NCS)2(C12H10N2)2]·C12H10N2·2H2O
  • Mr = 757.78
  • Orthorhombic,
  • a = 22.3698 (11) Å
  • b = 22.4296 (16) Å
  • c = 15.3707 (7) Å
  • V = 7712.2 (8) Å3
  • Z = 8
  • Mo Kα radiation
  • μ = 0.60 mm−1
  • T = 170 K
  • 0.09 × 0.05 × 0.03 mm

Data collection  

  • Stoe IPDS-1 diffractometer
  • Absorption correction: numerical (X-SHAPE and X-RED32; Stoe, 2008) Tmin = 0.849, Tmax = 0.971
  • 34972 measured reflections
  • 9556 independent reflections
  • 7608 reflections with I > 2σ(I)
  • Rint = 0.054
  • θmax = 22.4°

Refinement  

  • R[F2 > 2σ(F2)] = 0.046
  • wR(F2) = 0.108
  • S = 1.04
  • 9556 reflections
  • 919 parameters
  • 1 restraint
  • H-atom parameters constrained
  • Δρmax = 0.23 e Å−3
  • Δρmin = −0.35 e Å−3
  • Absolute structure: Flack (1983), 4369 Friedel pairs
  • Absolute structure parameter: 0.06 (2)

Data collection: X-AREA (Stoe, 2008); cell refinement: X-AREA; data reduction: X-AREA; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2011); software used to prepare material for publication: SHELXTL.


Supplementary Material

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536813021107/is5295sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536813021107/is5295Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report


Notes

fnu1Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: IS5295).

We gratefully acknowledge financial support by the DFG (project No. NA 720/5–1) and the State of Schleswig-Holstein. We thank Professor Dr Wolfgang Bensch for access to his experimental facility.

supplementary crystallographic information
1. Comment

In our ongoing project on the synthesis, structures and properties of coordination polymers based on transition metal(II) thio- and selenocyanates we investigated compounds with 1,2-bis(pyridin-4-yl)ethene (4-bpe) as co-ligand (Wöhlert et al., 2011). In the course of these investigations crystals of the title compound were obtained that were characterized by single-crystal X-ray diffraction.

The asymmetric unit of the title compound consists of two crystallographic independent cobalt(II) cations (Co1 and Co2), four distinct thiocyanato anions, six 4-bpe ligands and four water molecules (Figs. 1–3). Each cobalt cation is coordinated by two N-bonded thiocyanato anions and four 1,2-bis(4-pyridin-4-yl)ethene (4-bpe) ligands within slightly distorted octahedra. The CoN6 distances ranges from 2.067 (4) Å to 2.185 (5) Å with angles around the cobalt(II) cations between 87.46 (16) to 93.77 (18)° and 176.95 (16) to 179.22 (18)°. In the crystal structure the cobalt(II) cations are linked by the 4-bpe ligands into layers. There are two kinds of layers. Those based on Co1 are parallel to the a/c-plane, whereas those based on Co2 parallel to the b/c-plane. These layers interpenetrate to form channels that elongate along the c-axis. Within these channels additional non-coordinating 4-bpe ligands and water molecules are embedded that are hydrogen bonded into chains (Table 1).

2. Experimental

Co(NCS)2 and 1,2-bis(pyridin-4-yl)ethene were obtained from Alfa Aesar and Sigma Aldrich. All chemicals were used without further purification. 0.15 mmol (28 mg) Co(NCS)2 and 0.6 mmol (108 mg) 1,2-bis(pyridin-4-yl)ethene were reacted in 1 ml H2O in a closed test-tube at 120 °C for three days. On cooling red block-shaped single crystals of the title compound were obtained.

3. Refinement

All H atoms were positions with idealized geometry and were refined isotropic with Uiso(H) = 1.2 Ueq(C) using a riding model with C—H = 0.95 Å. The O—H hydrogen atoms were located in a difference map, their bond lengths were set to ideal values of 0.84 Å and finally they were refined with Uiso(H) = 1.5 Ueq(O) using a riding model. The absolute structure was determined on the basis of 4369 Friedel pairs. Because of the large unit-cell parameters and the relatively large width of the reflection profiles diffraction data were measured to theta of only 22.4°

Figures
Crystal data
Data collection
Refinement
Special details
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2)
Atomic displacement parameters (Å2)
Geometric parameters (Å, º)

Symmetry codes: (i) x+1/2, −y+1/2, z+1/2; (ii) x−1/2, −y+1/2, z+1/2; (iii) −x+3/2, y−1/2, z−1/2; (iv) −x+3/2, y−1/2, z+1/2; (v) x+1/2, −y+1/2, z−1/2; (vi) x−1/2, −y+1/2, z−1/2; (vii) −x+3/2, y+1/2, z+1/2; (viii) −x+3/2, y+1/2, z−1/2.

Hydrogen-bond geometry (Å, º)

Symmetry codes: (ix) −x+2, −y+1, z−1; (x) x, y, z+1; (xi) −x+1, −y+1, z.


References
Brandenburg, K. (2011). DIAMOND Crystal Impact GbR, Bonn, Germany.
Flack, H. D. (1983). Acta Cryst. A39, 876–881.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122.
Stoe (2008). X-AREA, X-RED32 and X-SHAPE Stoe & Cie, Darmstadt, Germany.
Wöhlert, S., Boeckmann, J., Wriedt, M. & Näther, C. (2011). Angew. Chem. Int. Ed.50, 6920–6923.

Figures

[Figure ID: Fap1]
Fig. 1. 

Environment of Co1 with labeling and displacement ellipsoids drawn at the 50% probability level. [Symmetry codes: (i) x - 1/2, -y + 1/2, z + 1/2; (ii) x + 1/2, - y + 1/2, z + 1/2.]



[Figure ID: Fap2]
Fig. 2. 

Environment of Co2 with labeling and displacement ellipsoids drawn at the 50% probability level. [Symmetry codes: (iii) -x - 3/2, y - 1/2, z - 1/2; (iv) -x + 3/2, y - 1/2, z + 1/2.]



[Figure ID: Fap3]
Fig. 3. 

View of the non-coordinated 1,2-bis(pyridin-4-yl)ethene ligands and the water molecules with labeling and displacement ellipsoids drawn at the 50% probability level.



[Figure ID: Fap4]
Fig. 4. 

Crystal structure of the title compound with view along the c-axis (orange = cobalt, blue = nitrogen, yellow = sulfur, grey = carbon, white = hydrogen).



Tables
[TableWrap ID: d1e210]
[Co(NCS)2(C12H10N2)2]·C12H10N2·2H2O F(000) = 3144
Mr = 757.78 Dx = 1.305 Mg m3
Orthorhombic, Pnn2 Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2 -2n Cell parameters from 34972 reflections
a = 22.3698 (11) Å θ = 1.6–22.4°
b = 22.4296 (16) Å µ = 0.60 mm1
c = 15.3707 (7) Å T = 170 K
V = 7712.2 (8) Å3 Block, red
Z = 8 0.09 × 0.05 × 0.03 mm

[TableWrap ID: d1e350]
Stoe IPDS-1 diffractometer 9556 independent reflections
Radiation source: fine-focus sealed tube 7608 reflections with I > 2σ(I)
Graphite monochromator Rint = 0.054
φ scan θmax = 22.4°, θmin = 1.6°
Absorption correction: numerical (X-SHAPE and X-RED32; Stoe, 2008) h = −23→24
Tmin = 0.849, Tmax = 0.971 k = −24→24
34972 measured reflections l = −15→16

[TableWrap ID: d1e467]
Refinement on F2 Secondary atom site location: difference Fourier map
Least-squares matrix: full Hydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.046 H-atom parameters constrained
wR(F2) = 0.108 w = 1/[σ2(Fo2) + (0.0477P)2 + 5.5114P] where P = (Fo2 + 2Fc2)/3
S = 1.04 (Δ/σ)max = 0.001
9556 reflections Δρmax = 0.23 e Å3
919 parameters Δρmin = −0.35 e Å3
1 restraint Absolute structure: Flack (1983), 4369 Friedel pairs
Primary atom site location: structure-invariant direct methods Absolute structure parameter: 0.06 (2)

[TableWrap ID: d1e630]
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.

[TableWrap ID: d1e729]
x y z Uiso*/Ueq
Co1 0.74806 (2) 0.26235 (3) 1.03062 (6) 0.02261 (17)
Co2 0.75553 (3) −0.23789 (2) 1.04067 (5) 0.02213 (17)
N1 0.74285 (18) 0.1698 (2) 1.0203 (3) 0.0334 (12)
C1 0.7421 (2) 0.1186 (3) 1.0282 (4) 0.0347 (13)
S1 0.74027 (11) 0.04599 (6) 1.03888 (18) 0.0737 (6)
N2 0.75022 (18) 0.35535 (18) 1.0409 (4) 0.0316 (9)
C2 0.7492 (2) 0.40689 (19) 1.0366 (4) 0.0254 (10)
S2 0.74847 (9) 0.47821 (6) 1.02980 (16) 0.0560 (4)
N3 0.66189 (19) −0.24203 (17) 1.0426 (4) 0.0324 (10)
C3 0.6104 (2) −0.2494 (2) 1.0418 (4) 0.0284 (12)
S3 0.53951 (6) −0.26009 (11) 1.03899 (18) 0.0754 (6)
N4 0.84792 (18) −0.23491 (18) 1.0373 (4) 0.0335 (10)
C4 0.8991 (2) −0.2401 (2) 1.0385 (4) 0.0296 (12)
S4 0.97128 (6) −0.24874 (8) 1.03817 (17) 0.0605 (5)
N10 0.8173 (2) 0.2646 (2) 0.9323 (3) 0.0276 (12)
C10 0.8632 (2) 0.3026 (3) 0.9388 (4) 0.0322 (14)
H10 0.8602 0.3346 0.9789 0.039*
C11 0.9143 (2) 0.2974 (3) 0.8904 (4) 0.0330 (15)
H11 0.9462 0.3248 0.8986 0.040*
C12 0.9197 (3) 0.2517 (3) 0.8285 (4) 0.0294 (14)
C13 0.8705 (3) 0.2140 (3) 0.8203 (4) 0.0377 (15)
H13 0.8714 0.1826 0.7789 0.045*
C14 0.8213 (2) 0.2215 (3) 0.8708 (4) 0.0331 (14)
H14 0.7882 0.1955 0.8627 0.040*
C15 0.9730 (3) 0.2412 (3) 0.7771 (5) 0.0416 (17)
H15 0.9699 0.2145 0.7294 0.050*
C16 1.0256 (2) 0.2660 (3) 0.7918 (5) 0.0353 (14)
H16 1.0292 0.2924 0.8399 0.042*
C17 1.0791 (2) 0.2553 (3) 0.7377 (4) 0.0288 (13)
C18 1.1289 (2) 0.2931 (3) 0.7447 (4) 0.0336 (14)
H18 1.1290 0.3243 0.7865 0.040*
C19 1.1784 (3) 0.2850 (3) 0.6902 (4) 0.0342 (15)
H19 1.2111 0.3119 0.6940 0.041*
C20 1.1344 (2) 0.2022 (2) 0.6300 (4) 0.0311 (14)
H20 1.1369 0.1695 0.5910 0.037*
C21 1.0843 (2) 0.2080 (2) 0.6797 (4) 0.0288 (14)
H21 1.0529 0.1797 0.6747 0.035*
N11 1.1806 (2) 0.2407 (2) 0.6334 (3) 0.0256 (11)
N30 0.6761 (2) 0.2686 (2) 0.9370 (3) 0.0265 (12)
C30 0.6315 (2) 0.2294 (2) 0.9442 (4) 0.0307 (14)
H30 0.6354 0.1977 0.9849 0.037*
C31 0.5796 (2) 0.2328 (3) 0.8950 (4) 0.0295 (14)
H31 0.5484 0.2046 0.9031 0.035*
C32 0.5738 (2) 0.2772 (3) 0.8344 (4) 0.0279 (13)
C33 0.6202 (2) 0.3179 (3) 0.8254 (4) 0.0327 (14)
H33 0.6178 0.3492 0.7840 0.039*
C34 0.6705 (2) 0.3119 (3) 0.8781 (4) 0.0283 (14)
H34 0.7021 0.3398 0.8718 0.034*
C35 0.5200 (2) 0.2831 (2) 0.7799 (4) 0.0321 (13)
H35 0.5212 0.3104 0.7327 0.038*
C36 0.4699 (2) 0.2524 (3) 0.7928 (5) 0.0334 (15)
H36 0.4682 0.2278 0.8431 0.040*
C37 0.4169 (3) 0.2531 (2) 0.7362 (4) 0.0306 (15)
C38 0.3736 (2) 0.2096 (2) 0.7459 (4) 0.0324 (13)
H38 0.3770 0.1809 0.7910 0.039*
C39 0.3252 (2) 0.2082 (3) 0.6894 (4) 0.0304 (14)
H39 0.2961 0.1778 0.6967 0.037*
C40 0.3598 (2) 0.2911 (2) 0.6183 (4) 0.0314 (14)
H40 0.3549 0.3203 0.5740 0.038*
C41 0.4089 (2) 0.2953 (2) 0.6713 (4) 0.0297 (14)
H41 0.4370 0.3266 0.6637 0.036*
N31 0.3177 (2) 0.2478 (2) 0.6253 (3) 0.0276 (12)
N50 0.7533 (2) −0.1692 (2) 1.1388 (3) 0.0286 (12)
C50 0.7075 (3) −0.1619 (2) 1.1948 (4) 0.0321 (15)
H50 0.6790 −0.1931 1.1996 0.039*
C51 0.6994 (3) −0.1122 (2) 1.2451 (4) 0.0330 (14)
H51 0.6659 −0.1094 1.2828 0.040*
C52 0.7406 (3) −0.0659 (2) 1.2405 (4) 0.0303 (15)
C53 0.7884 (3) −0.0727 (2) 1.1856 (4) 0.0358 (15)
H53 0.8180 −0.0424 1.1816 0.043*
C54 0.7935 (3) −0.1243 (2) 1.1358 (4) 0.0310 (14)
H54 0.8268 −0.1281 1.0979 0.037*
C55 0.7300 (3) −0.0120 (2) 1.2907 (5) 0.0346 (15)
H55 0.6979 −0.0124 1.3312 0.042*
C56 0.7619 (3) 0.0377 (2) 1.2841 (5) 0.0319 (13)
H56 0.7928 0.0384 1.2418 0.038*
C57 0.7533 (3) 0.0918 (3) 1.3371 (4) 0.0278 (14)
C58 0.7057 (2) 0.0992 (2) 1.3930 (4) 0.0279 (13)
H58 0.6755 0.0696 1.3965 0.033*
C59 0.7020 (3) 0.1506 (2) 1.4447 (4) 0.0313 (14)
H59 0.6692 0.1548 1.4834 0.038*
C60 0.7886 (3) 0.1875 (2) 1.3839 (4) 0.0309 (14)
H60 0.8178 0.2182 1.3799 0.037*
C61 0.7942 (3) 0.1382 (2) 1.3309 (4) 0.0295 (13)
H61 0.8260 0.1360 1.2901 0.035*
N51 0.7432 (2) 0.1940 (2) 1.4414 (3) 0.0253 (11)
N70 0.7484 (2) −0.1683 (2) 0.9427 (3) 0.0250 (11)
C70 0.7095 (3) −0.1230 (2) 0.9541 (4) 0.0311 (14)
H70 0.6815 −0.1258 1.0003 0.037*
C71 0.7083 (2) −0.0737 (2) 0.9029 (4) 0.0267 (13)
H71 0.6808 −0.0424 0.9146 0.032*
C72 0.7477 (3) −0.0694 (3) 0.8331 (4) 0.0336 (16)
C73 0.7863 (3) −0.1166 (3) 0.8190 (4) 0.0339 (15)
H73 0.8129 −0.1162 0.7709 0.041*
C74 0.7859 (3) −0.1653 (2) 0.8765 (4) 0.0334 (15)
H74 0.8133 −0.1970 0.8675 0.040*
C75 0.7502 (3) −0.0165 (2) 0.7759 (5) 0.0321 (16)
H75 0.7690 −0.0208 0.7209 0.039*
C76 0.7277 (3) 0.0368 (2) 0.7965 (5) 0.0361 (15)
H76 0.7067 0.0405 0.8500 0.043*
C77 0.7334 (3) 0.0901 (3) 0.7416 (4) 0.0278 (14)
C78 0.6960 (3) 0.1386 (2) 0.7543 (4) 0.0341 (15)
H78 0.6670 0.1383 0.7995 0.041*
C79 0.7017 (3) 0.1882 (3) 0.6995 (4) 0.0348 (15)
H79 0.6755 0.2211 0.7078 0.042*
C80 0.7796 (2) 0.1444 (2) 0.6259 (4) 0.0294 (14)
H80 0.8092 0.1464 0.5817 0.035*
C81 0.7763 (3) 0.0937 (2) 0.6770 (4) 0.0314 (14)
H81 0.8033 0.0617 0.6678 0.038*
N71 0.7421 (2) 0.19110 (19) 0.6365 (3) 0.0274 (12)
N90 0.9622 (4) 0.5853 (3) 0.6652 (5) 0.078 (2)
C90 0.9232 (5) 0.5839 (4) 0.5997 (7) 0.083 (3)
H90 0.8816 0.5849 0.6124 0.100*
C91 0.9417 (4) 0.5811 (3) 0.5125 (6) 0.071 (2)
H91 0.9131 0.5788 0.4669 0.085*
C92 1.0029 (4) 0.5817 (3) 0.4937 (6) 0.070 (3)
C93 1.0415 (5) 0.5825 (4) 0.5614 (6) 0.093 (3)
H93 1.0834 0.5823 0.5517 0.112*
C94 1.0188 (5) 0.5837 (5) 0.6452 (7) 0.102 (3)
H94 1.0467 0.5834 0.6918 0.123*
C95 1.0271 (4) 0.5785 (4) 0.4014 (7) 0.078 (3)
H95 1.0690 0.5727 0.3957 0.094*
C96 0.9982 (4) 0.5825 (3) 0.3325 (6) 0.064 (2)
H96 0.9564 0.5890 0.3369 0.077*
C97 1.0247 (3) 0.5778 (3) 0.2423 (5) 0.0526 (18)
C98 0.9905 (4) 0.5977 (4) 0.1744 (6) 0.078 (2)
H98 0.9521 0.6145 0.1842 0.093*
C99 1.0135 (4) 0.5925 (4) 0.0903 (6) 0.083 (3)
H99 0.9891 0.6054 0.0434 0.100*
C100 1.0998 (4) 0.5517 (4) 0.1381 (7) 0.069 (2)
H100 1.1382 0.5353 0.1265 0.083*
C101 1.0804 (4) 0.5545 (3) 0.2233 (6) 0.066 (2)
H101 1.1054 0.5405 0.2689 0.079*
N91 1.0670 (3) 0.5709 (3) 0.0715 (5) 0.0666 (18)
N110 0.5768 (3) 0.4377 (3) 0.4991 (5) 0.0718 (19)
C110 0.5986 (4) 0.4907 (5) 0.4782 (7) 0.092 (3)
H110 0.6131 0.5151 0.5241 0.111*
C111 0.6016 (4) 0.5132 (4) 0.3949 (6) 0.082 (3)
H111 0.6183 0.5515 0.3848 0.098*
C112 0.5807 (3) 0.4802 (4) 0.3272 (5) 0.059 (2)
C113 0.5584 (4) 0.4241 (4) 0.3453 (6) 0.071 (2)
H113 0.5443 0.3993 0.2996 0.085*
C114 0.5566 (4) 0.4041 (4) 0.4320 (6) 0.073 (2)
H114 0.5406 0.3657 0.4439 0.087*
C115 0.5834 (3) 0.5061 (4) 0.2376 (7) 0.072 (2)
H115 0.5910 0.5476 0.2331 0.087*
C116 0.5764 (4) 0.4776 (4) 0.1677 (7) 0.076 (3)
H116 0.5684 0.4362 0.1733 0.091*
C117 0.5792 (3) 0.5015 (4) 0.0763 (6) 0.068 (2)
C118 0.5797 (3) 0.5619 (4) 0.0584 (5) 0.068 (2)
H118 0.5797 0.5903 0.1042 0.081*
C119 0.5803 (4) 0.5808 (4) −0.0309 (6) 0.072 (2)
H119 0.5798 0.6223 −0.0432 0.087*
C120 0.5804 (4) 0.4843 (5) −0.0766 (6) 0.079 (3)
H120 0.5807 0.4562 −0.1228 0.095*
C121 0.5790 (4) 0.4635 (4) 0.0068 (7) 0.084 (3)
H121 0.5778 0.4217 0.0168 0.101*
N111 0.5815 (3) 0.5428 (3) −0.0968 (5) 0.0731 (19)
O1 1.0450 (3) 0.4249 (2) −0.1485 (4) 0.0807 (17)
H1O1 1.0516 0.4188 −0.2015 0.121*
H2O1 1.0506 0.4605 −0.1335 0.121*
O2 0.5698 (2) 0.5514 (2) 0.7185 (4) 0.0801 (17)
H1O2 0.5740 0.5533 0.7727 0.120*
H2O2 0.5815 0.5165 0.7081 0.120*
O3 1.0756 (3) 0.5449 (3) −0.1151 (4) 0.0800 (18)
H1O3 1.1130 0.5481 −0.1165 0.120*
H2O3 1.0621 0.5513 −0.0650 0.120*
O4 0.5535 (3) 0.4292 (2) 0.6832 (4) 0.0746 (17)
H1O4 0.5630 0.4170 0.6335 0.112*
H2O4 0.5165 0.4271 0.6743 0.112*

[TableWrap ID: d1e2905]
U11 U22 U33 U12 U13 U23
Co1 0.0163 (3) 0.0301 (3) 0.0215 (4) 0.0034 (3) −0.0018 (4) 0.0021 (4)
Co2 0.0295 (3) 0.0160 (3) 0.0209 (4) −0.0024 (3) −0.0006 (4) 0.0022 (4)
N1 0.026 (2) 0.039 (3) 0.035 (3) 0.007 (2) −0.003 (2) 0.000 (2)
C1 0.027 (3) 0.058 (4) 0.019 (3) 0.007 (3) −0.002 (3) 0.002 (3)
S1 0.1349 (17) 0.0268 (8) 0.0595 (11) −0.0010 (10) −0.0109 (15) 0.0057 (11)
N2 0.0234 (19) 0.041 (3) 0.031 (3) 0.008 (2) −0.001 (3) −0.002 (3)
C2 0.032 (2) 0.020 (3) 0.024 (3) 0.010 (2) −0.002 (3) −0.002 (3)
S2 0.0806 (10) 0.0353 (8) 0.0520 (11) 0.0042 (8) −0.0020 (11) 0.0065 (10)
N3 0.047 (3) 0.022 (2) 0.028 (3) −0.0009 (19) −0.004 (3) −0.001 (2)
C3 0.028 (3) 0.035 (3) 0.022 (3) 0.005 (2) 0.004 (3) −0.002 (3)
S3 0.0335 (8) 0.1385 (17) 0.0543 (13) −0.0099 (10) −0.0016 (12) −0.0021 (14)
N4 0.032 (2) 0.031 (2) 0.038 (3) −0.0063 (19) −0.007 (3) 0.001 (2)
C4 0.044 (3) 0.024 (3) 0.021 (3) −0.002 (2) −0.005 (4) −0.004 (3)
S4 0.0302 (7) 0.0890 (13) 0.0623 (12) 0.0098 (7) −0.0049 (12) −0.0077 (12)
N10 0.017 (3) 0.037 (3) 0.029 (3) 0.000 (2) −0.002 (2) −0.001 (2)
C10 0.027 (3) 0.038 (3) 0.032 (4) 0.002 (3) −0.002 (3) 0.001 (3)
C11 0.018 (3) 0.042 (4) 0.039 (4) −0.004 (3) 0.007 (3) 0.000 (3)
C12 0.024 (4) 0.050 (4) 0.014 (3) −0.001 (3) 0.000 (3) 0.002 (3)
C13 0.032 (3) 0.051 (4) 0.030 (4) −0.001 (3) 0.006 (3) −0.008 (3)
C14 0.026 (3) 0.045 (4) 0.029 (4) −0.008 (3) −0.001 (3) 0.000 (3)
C15 0.047 (4) 0.051 (4) 0.027 (4) 0.002 (3) 0.003 (4) −0.007 (3)
C16 0.032 (3) 0.050 (4) 0.024 (3) 0.010 (3) 0.004 (3) 0.004 (3)
C17 0.024 (3) 0.035 (3) 0.027 (4) 0.006 (3) 0.003 (3) 0.005 (3)
C18 0.030 (3) 0.047 (4) 0.024 (3) 0.004 (3) 0.003 (3) −0.007 (3)
C19 0.031 (3) 0.043 (4) 0.029 (4) −0.006 (3) −0.006 (3) −0.004 (3)
C20 0.025 (3) 0.035 (3) 0.034 (4) −0.005 (3) 0.003 (3) −0.004 (3)
C21 0.022 (3) 0.024 (3) 0.041 (4) −0.002 (2) 0.008 (3) −0.003 (3)
N11 0.021 (3) 0.033 (3) 0.022 (3) −0.003 (2) 0.004 (2) −0.002 (2)
N30 0.016 (3) 0.040 (3) 0.024 (3) 0.000 (2) −0.003 (2) 0.002 (2)
C30 0.033 (3) 0.029 (3) 0.030 (4) 0.005 (3) 0.002 (3) 0.009 (3)
C31 0.012 (3) 0.044 (4) 0.032 (4) 0.003 (2) −0.007 (2) 0.002 (3)
C32 0.020 (3) 0.039 (3) 0.025 (3) −0.001 (3) −0.008 (3) −0.004 (3)
C33 0.031 (3) 0.044 (4) 0.023 (3) −0.002 (3) −0.011 (3) 0.008 (3)
C34 0.012 (3) 0.041 (3) 0.031 (4) −0.002 (2) 0.000 (2) 0.005 (3)
C35 0.023 (3) 0.044 (3) 0.029 (3) 0.000 (2) −0.010 (3) −0.002 (3)
C36 0.022 (3) 0.043 (4) 0.035 (4) 0.006 (2) −0.009 (3) 0.001 (3)
C37 0.025 (4) 0.031 (3) 0.036 (4) 0.004 (3) −0.005 (3) −0.001 (3)
C38 0.032 (3) 0.044 (4) 0.021 (3) 0.002 (3) −0.002 (3) 0.005 (3)
C39 0.025 (3) 0.031 (3) 0.036 (4) −0.004 (2) 0.003 (3) 0.003 (3)
C40 0.039 (3) 0.027 (3) 0.028 (4) −0.002 (3) −0.007 (3) 0.006 (3)
C41 0.017 (3) 0.034 (3) 0.039 (4) −0.009 (2) −0.011 (3) 0.001 (3)
N31 0.028 (3) 0.026 (3) 0.028 (3) −0.004 (2) 0.002 (2) 0.001 (2)
N50 0.039 (3) 0.023 (3) 0.024 (3) −0.006 (2) −0.001 (2) 0.003 (2)
C50 0.041 (4) 0.026 (3) 0.029 (4) −0.009 (3) 0.005 (3) 0.005 (3)
C51 0.044 (3) 0.027 (3) 0.028 (3) −0.012 (3) 0.010 (3) −0.005 (3)
C52 0.053 (4) 0.014 (3) 0.024 (3) 0.001 (3) −0.001 (3) −0.008 (3)
C53 0.051 (4) 0.016 (3) 0.041 (4) −0.006 (3) 0.001 (3) −0.001 (3)
C54 0.036 (3) 0.022 (3) 0.035 (4) −0.005 (2) 0.001 (3) 0.002 (3)
C55 0.041 (4) 0.034 (4) 0.029 (3) −0.001 (3) −0.003 (4) −0.012 (3)
C56 0.042 (3) 0.028 (3) 0.026 (3) −0.003 (3) 0.008 (3) −0.007 (3)
C57 0.038 (4) 0.028 (3) 0.018 (3) 0.003 (3) 0.001 (3) −0.002 (2)
C58 0.038 (3) 0.019 (3) 0.027 (4) 0.000 (2) −0.001 (3) −0.006 (2)
C59 0.038 (3) 0.034 (4) 0.022 (4) 0.008 (3) 0.000 (3) −0.001 (3)
C60 0.039 (3) 0.020 (3) 0.033 (4) −0.008 (2) 0.003 (3) 0.007 (3)
C61 0.046 (3) 0.028 (3) 0.015 (3) 0.000 (3) 0.003 (3) −0.005 (3)
N51 0.036 (3) 0.021 (3) 0.019 (3) −0.006 (2) −0.001 (2) 0.0029 (19)
N70 0.033 (3) 0.020 (3) 0.023 (3) −0.004 (2) 0.002 (2) 0.0025 (19)
C70 0.037 (3) 0.032 (4) 0.024 (4) −0.003 (3) 0.003 (3) −0.003 (3)
C71 0.035 (3) 0.014 (3) 0.031 (4) 0.004 (2) −0.002 (3) 0.007 (2)
C72 0.044 (4) 0.033 (4) 0.023 (3) −0.003 (3) −0.005 (3) 0.008 (3)
C73 0.044 (3) 0.034 (3) 0.024 (4) −0.007 (3) 0.008 (3) 0.006 (2)
C74 0.053 (4) 0.014 (3) 0.033 (4) −0.001 (3) 0.002 (3) 0.003 (3)
C75 0.044 (3) 0.030 (3) 0.022 (4) −0.005 (3) 0.000 (3) 0.010 (3)
C76 0.049 (4) 0.023 (3) 0.036 (4) −0.005 (3) −0.005 (3) 0.011 (3)
C77 0.034 (3) 0.029 (4) 0.020 (3) −0.005 (3) 0.000 (3) 0.004 (3)
C78 0.047 (4) 0.027 (3) 0.028 (4) −0.004 (3) 0.011 (3) 0.005 (3)
C79 0.038 (3) 0.038 (4) 0.029 (4) 0.008 (3) −0.004 (3) 0.003 (3)
C80 0.031 (3) 0.027 (3) 0.030 (4) 0.006 (2) 0.009 (3) 0.005 (3)
C81 0.038 (3) 0.024 (3) 0.032 (4) 0.005 (2) −0.003 (3) 0.005 (3)
N71 0.037 (3) 0.018 (3) 0.027 (3) 0.000 (2) −0.002 (2) 0.007 (2)
N90 0.087 (5) 0.086 (5) 0.060 (5) 0.020 (4) 0.014 (5) 0.016 (4)
C90 0.097 (7) 0.086 (6) 0.067 (7) 0.042 (5) 0.010 (6) 0.009 (5)
C91 0.095 (6) 0.056 (5) 0.062 (6) 0.022 (4) −0.002 (5) 0.003 (4)
C92 0.103 (7) 0.040 (4) 0.068 (6) −0.011 (4) 0.038 (5) 0.012 (4)
C93 0.091 (7) 0.135 (9) 0.054 (7) −0.007 (6) 0.011 (6) 0.003 (5)
C94 0.109 (9) 0.122 (9) 0.075 (8) −0.005 (7) 0.007 (7) −0.002 (6)
C95 0.082 (7) 0.058 (5) 0.095 (8) 0.001 (5) −0.004 (6) 0.011 (5)
C96 0.072 (5) 0.049 (5) 0.072 (6) 0.003 (4) −0.015 (5) 0.001 (4)
C97 0.064 (5) 0.042 (4) 0.052 (5) −0.008 (3) 0.013 (4) −0.002 (3)
C98 0.083 (6) 0.088 (6) 0.062 (7) 0.021 (5) 0.011 (5) 0.004 (5)
C99 0.088 (7) 0.104 (7) 0.057 (7) 0.026 (5) −0.004 (5) 0.021 (5)
C100 0.059 (5) 0.064 (5) 0.085 (7) −0.015 (4) −0.002 (5) −0.012 (5)
C101 0.078 (6) 0.066 (5) 0.055 (6) −0.002 (4) −0.016 (5) −0.004 (4)
N91 0.066 (4) 0.073 (4) 0.060 (5) −0.007 (3) 0.015 (4) −0.006 (3)
N110 0.078 (5) 0.080 (5) 0.058 (5) 0.008 (4) 0.005 (4) 0.011 (4)
C110 0.092 (7) 0.111 (8) 0.074 (8) −0.010 (6) −0.017 (6) 0.004 (6)
C111 0.098 (7) 0.097 (7) 0.050 (6) −0.013 (5) 0.005 (5) 0.017 (5)
C112 0.043 (4) 0.094 (6) 0.041 (5) 0.008 (4) 0.011 (4) 0.011 (5)
C113 0.076 (6) 0.083 (6) 0.055 (6) 0.009 (5) −0.004 (5) −0.004 (5)
C114 0.080 (6) 0.063 (5) 0.076 (7) 0.010 (4) 0.013 (5) 0.012 (5)
C115 0.043 (4) 0.094 (6) 0.080 (7) −0.006 (4) 0.000 (5) −0.011 (6)
C116 0.063 (6) 0.077 (6) 0.088 (8) 0.005 (5) −0.011 (5) 0.007 (6)
C117 0.042 (4) 0.100 (7) 0.061 (6) −0.009 (4) −0.007 (4) 0.032 (5)
C118 0.053 (4) 0.103 (7) 0.047 (6) −0.029 (4) −0.002 (4) 0.001 (4)
C119 0.071 (6) 0.084 (6) 0.063 (7) −0.027 (4) −0.003 (5) 0.006 (5)
C120 0.083 (6) 0.099 (8) 0.055 (6) −0.003 (5) −0.016 (5) 0.002 (5)
C121 0.087 (6) 0.089 (7) 0.077 (8) 0.015 (5) 0.000 (5) 0.006 (6)
N111 0.078 (5) 0.082 (5) 0.059 (5) −0.024 (4) −0.007 (4) 0.018 (4)
O1 0.119 (5) 0.065 (3) 0.059 (4) 0.021 (3) −0.018 (3) −0.010 (3)
O2 0.096 (4) 0.087 (4) 0.057 (4) −0.026 (3) −0.008 (3) 0.004 (3)
O3 0.078 (4) 0.102 (5) 0.060 (4) −0.025 (3) 0.012 (3) −0.009 (3)
O4 0.085 (4) 0.081 (4) 0.058 (4) 0.027 (3) 0.005 (3) 0.006 (3)

[TableWrap ID: d1e4782]
Co1—N1 2.086 (5) C59—N51 1.341 (7)
Co1—N2 2.093 (4) C59—H59 0.9500
Co1—N31i 2.145 (5) C60—N51 1.354 (7)
Co1—N30 2.163 (5) C60—C61 1.380 (8)
Co1—N10 2.165 (5) C60—H60 0.9500
Co1—N11ii 2.185 (5) C61—H61 0.9500
Co2—N4 2.068 (4) N51—Co2vii 2.159 (5)
Co2—N3 2.097 (4) N70—C74 1.320 (8)
Co2—N50 2.157 (5) N70—C70 1.348 (7)
Co2—N51iii 2.159 (5) C70—C71 1.358 (8)
Co2—N71iv 2.170 (4) C70—H70 0.9500
Co2—N70 2.175 (5) C71—C72 1.393 (8)
N1—C1 1.155 (6) C71—H71 0.9500
C1—S1 1.637 (6) C72—C73 1.384 (8)
N2—C2 1.158 (5) C72—C75 1.476 (9)
C2—S2 1.603 (5) C73—C74 1.404 (8)
N3—C3 1.163 (6) C73—H73 0.9500
C3—S3 1.605 (5) C74—H74 0.9500
N4—C4 1.152 (5) C75—C76 1.336 (8)
C4—S4 1.626 (5) C75—H75 0.9500
N10—C10 1.338 (7) C76—C77 1.468 (8)
N10—C14 1.353 (8) C76—H76 0.9500
C10—C11 1.368 (8) C77—C81 1.384 (8)
C10—H10 0.9500 C77—C78 1.388 (8)
C11—C12 1.404 (9) C78—C79 1.401 (8)
C11—H11 0.9500 C78—H78 0.9500
C12—C13 1.394 (8) C79—N71 1.327 (8)
C12—C15 1.450 (9) C79—H79 0.9500
C13—C14 1.357 (8) C80—N71 1.351 (7)
C13—H13 0.9500 C80—C81 1.383 (8)
C14—H14 0.9500 C80—H80 0.9500
C15—C16 1.322 (8) C81—H81 0.9500
C15—H15 0.9500 N71—Co2viii 2.170 (4)
C16—C17 1.477 (8) N90—C94 1.304 (12)
C16—H16 0.9500 N90—C90 1.332 (12)
C17—C21 1.392 (8) C90—C91 1.405 (12)
C17—C18 1.404 (8) C90—H90 0.9500
C18—C19 1.400 (8) C91—C92 1.399 (11)
C18—H18 0.9500 C91—H91 0.9500
C19—N11 1.324 (7) C92—C93 1.352 (12)
C19—H19 0.9500 C92—C95 1.520 (13)
C20—N11 1.347 (7) C93—C94 1.385 (14)
C20—C21 1.362 (8) C93—H93 0.9500
C20—H20 0.9500 C94—H94 0.9500
C21—H21 0.9500 C95—C96 1.243 (11)
N11—Co1v 2.185 (5) C95—H95 0.9500
N30—C34 1.334 (7) C96—C97 1.511 (11)
N30—C30 1.335 (7) C96—H96 0.9500
C30—C31 1.388 (8) C97—C98 1.370 (11)
C30—H30 0.9500 C97—C101 1.382 (10)
C31—C32 1.370 (8) C98—C99 1.396 (12)
C31—H31 0.9500 C98—H98 0.9500
C32—C33 1.390 (8) C99—N91 1.324 (10)
C32—C35 1.472 (8) C99—H99 0.9500
C33—C34 1.391 (8) C100—N91 1.330 (10)
C33—H33 0.9500 C100—C101 1.382 (12)
C34—H34 0.9500 C100—H100 0.9500
C35—C36 1.330 (8) C101—H101 0.9500
C35—H35 0.9500 N110—C110 1.323 (11)
C36—C37 1.471 (8) N110—C114 1.356 (11)
C36—H36 0.9500 C110—C111 1.378 (13)
C37—C38 1.382 (8) C110—H110 0.9500
C37—C41 1.387 (8) C111—C112 1.361 (12)
C38—C39 1.388 (8) C111—H111 0.9500
C38—H38 0.9500 C112—C113 1.381 (11)
C39—N31 1.336 (7) C112—C115 1.495 (12)
C39—H39 0.9500 C113—C114 1.406 (12)
C40—N31 1.356 (7) C113—H113 0.9500
C40—C41 1.372 (8) C114—H114 0.9500
C40—H40 0.9500 C115—C116 1.260 (11)
C41—H41 0.9500 C115—H115 0.9500
N31—Co1vi 2.145 (5) C116—C117 1.505 (12)
N50—C50 1.348 (7) C116—H116 0.9500
N50—C54 1.351 (7) C117—C121 1.367 (12)
C50—C51 1.367 (8) C117—C118 1.383 (10)
C50—H50 0.9500 C118—C119 1.437 (11)
C51—C52 1.391 (8) C118—H118 0.9500
C51—H51 0.9500 C119—N111 1.323 (11)
C52—C53 1.372 (8) C119—H119 0.9500
C52—C55 1.453 (8) C120—N111 1.349 (11)
C53—C54 1.391 (8) C120—C121 1.365 (13)
C53—H53 0.9500 C120—H120 0.9500
C54—H54 0.9500 C121—H121 0.9500
C55—C56 1.328 (7) O1—H1O1 0.8401
C55—H55 0.9500 O1—H2O1 0.8402
C56—C57 1.475 (8) O2—H1O2 0.8401
C56—H56 0.9500 O2—H2O2 0.8399
C57—C58 1.379 (8) O3—H1O3 0.8400
C57—C61 1.388 (8) O3—H2O3 0.8401
C58—C59 1.402 (8) O4—H1O4 0.8403
C58—H58 0.9500 O4—H2O4 0.8403
N1—Co1—N2 178.12 (15) C55—C56—C57 125.4 (6)
N1—Co1—N31i 89.22 (17) C55—C56—H56 117.3
N2—Co1—N31i 92.16 (19) C57—C56—H56 117.3
N1—Co1—N30 88.41 (18) C58—C57—C61 117.5 (5)
N2—Co1—N30 90.18 (19) C58—C57—C56 123.0 (5)
N31i—Co1—N30 177.31 (18) C61—C57—C56 119.6 (5)
N1—Co1—N10 90.58 (18) C57—C58—C59 119.9 (5)
N2—Co1—N10 90.75 (19) C57—C58—H58 120.1
N31i—Co1—N10 87.49 (16) C59—C58—H58 120.1
N30—Co1—N10 93.80 (18) N51—C59—C58 122.3 (5)
N1—Co1—N11ii 89.15 (18) N51—C59—H59 118.8
N2—Co1—N11ii 89.56 (19) C58—C59—H59 118.8
N31i—Co1—N11ii 90.45 (19) N51—C60—C61 122.6 (5)
N30—Co1—N11ii 88.24 (15) N51—C60—H60 118.7
N10—Co1—N11ii 177.9 (2) C61—C60—H60 118.7
N4—Co2—N3 179.1 (2) C60—C61—C57 120.0 (6)
N4—Co2—N50 91.03 (19) C60—C61—H61 120.0
N3—Co2—N50 89.90 (18) C57—C61—H61 120.0
N4—Co2—N51iii 89.52 (19) C59—N51—C60 117.5 (5)
N3—Co2—N51iii 89.54 (18) C59—N51—Co2vii 119.8 (4)
N50—Co2—N51iii 179.19 (18) C60—N51—Co2vii 121.8 (4)
N4—Co2—N71iv 90.96 (19) C74—N70—C70 118.2 (5)
N3—Co2—N71iv 88.98 (19) C74—N70—Co2 121.5 (4)
N50—Co2—N71iv 92.88 (19) C70—N70—Co2 119.9 (4)
N51iii—Co2—N71iv 87.70 (13) N70—C70—C71 123.5 (5)
N4—Co2—N70 91.86 (19) N70—C70—H70 118.3
N3—Co2—N70 88.19 (18) C71—C70—H70 118.3
N50—Co2—N70 88.26 (13) C70—C71—C72 119.3 (5)
N51iii—Co2—N70 91.14 (18) C70—C71—H71 120.3
N71iv—Co2—N70 176.94 (16) C72—C71—H71 120.3
C1—N1—Co1 169.4 (5) C73—C72—C71 117.5 (5)
N1—C1—S1 179.4 (5) C73—C72—C75 119.9 (6)
C2—N2—Co1 172.0 (5) C71—C72—C75 122.5 (6)
N2—C2—S2 179.3 (6) C72—C73—C74 119.5 (6)
C3—N3—Co2 174.2 (4) C72—C73—H73 120.2
N3—C3—S3 179.0 (7) C74—C73—H73 120.2
C4—N4—Co2 171.9 (4) N70—C74—C73 121.9 (6)
N4—C4—S4 178.5 (6) N70—C74—H74 119.1
C10—N10—C14 117.2 (5) C73—C74—H74 119.1
C10—N10—Co1 120.8 (4) C76—C75—C72 124.3 (7)
C14—N10—Co1 121.1 (4) C76—C75—H75 117.8
N10—C10—C11 123.1 (6) C72—C75—H75 117.8
N10—C10—H10 118.5 C75—C76—C77 124.0 (6)
C11—C10—H10 118.5 C75—C76—H76 118.0
C10—C11—C12 120.2 (5) C77—C76—H76 118.0
C10—C11—H11 119.9 C81—C77—C78 118.3 (5)
C12—C11—H11 119.9 C81—C77—C76 121.4 (5)
C13—C12—C11 115.9 (5) C78—C77—C76 120.3 (6)
C13—C12—C15 120.2 (6) C77—C78—C79 118.9 (6)
C11—C12—C15 123.9 (6) C77—C78—H78 120.6
C14—C13—C12 120.9 (6) C79—C78—H78 120.6
C14—C13—H13 119.6 N71—C79—C78 122.7 (5)
C12—C13—H13 119.6 N71—C79—H79 118.7
N10—C14—C13 122.8 (5) C78—C79—H79 118.7
N10—C14—H14 118.6 N71—C80—C81 122.4 (5)
C13—C14—H14 118.6 N71—C80—H80 118.8
C16—C15—C12 124.8 (6) C81—C80—H80 118.8
C16—C15—H15 117.6 C80—C81—C77 119.5 (5)
C12—C15—H15 117.6 C80—C81—H81 120.2
C15—C16—C17 123.9 (6) C77—C81—H81 120.2
C15—C16—H16 118.1 C79—N71—C80 118.2 (5)
C17—C16—H16 118.1 C79—N71—Co2viii 123.2 (4)
C21—C17—C18 116.4 (5) C80—N71—Co2viii 118.2 (4)
C21—C17—C16 123.5 (5) C94—N90—C90 117.2 (9)
C18—C17—C16 120.1 (5) N90—C90—C91 121.9 (9)
C19—C18—C17 120.1 (5) N90—C90—H90 119.0
C19—C18—H18 119.9 C91—C90—H90 119.0
C17—C18—H18 119.9 C92—C91—C90 119.0 (9)
N11—C19—C18 121.6 (5) C92—C91—H91 120.5
N11—C19—H19 119.2 C90—C91—H91 120.5
C18—C19—H19 119.2 C93—C92—C91 117.7 (8)
N11—C20—C21 123.3 (5) C93—C92—C95 119.5 (8)
N11—C20—H20 118.3 C91—C92—C95 122.7 (9)
C21—C20—H20 118.3 C92—C93—C94 118.9 (10)
C20—C21—C17 120.0 (5) C92—C93—H93 120.5
C20—C21—H21 120.0 C94—C93—H93 120.5
C17—C21—H21 120.0 N90—C94—C93 125.1 (11)
C19—N11—C20 118.5 (5) N90—C94—H94 117.4
C19—N11—Co1v 121.8 (4) C93—C94—H94 117.4
C20—N11—Co1v 118.8 (4) C96—C95—C92 127.3 (10)
C34—N30—C30 117.7 (5) C96—C95—H95 116.3
C34—N30—Co1 124.7 (4) C92—C95—H95 116.3
C30—N30—Co1 117.3 (4) C95—C96—C97 124.9 (8)
N30—C30—C31 123.0 (5) C95—C96—H96 117.5
N30—C30—H30 118.5 C97—C96—H96 117.5
C31—C30—H30 118.5 C98—C97—C101 117.8 (8)
C32—C31—C30 119.3 (5) C98—C97—C96 117.2 (7)
C32—C31—H31 120.3 C101—C97—C96 125.0 (7)
C30—C31—H31 120.3 C97—C98—C99 118.2 (8)
C31—C32—C33 118.3 (5) C97—C98—H98 120.9
C31—C32—C35 122.0 (5) C99—C98—H98 120.9
C33—C32—C35 119.7 (5) N91—C99—C98 124.5 (8)
C32—C33—C34 118.9 (5) N91—C99—H99 117.8
C32—C33—H33 120.6 C98—C99—H99 117.8
C34—C33—H33 120.6 N91—C100—C101 122.7 (8)
N30—C34—C33 122.8 (5) N91—C100—H100 118.6
N30—C34—H34 118.6 C101—C100—H100 118.6
C33—C34—H34 118.6 C100—C101—C97 120.1 (8)
C36—C35—C32 123.8 (6) C100—C101—H101 120.0
C36—C35—H35 118.1 C97—C101—H101 120.0
C32—C35—H35 118.1 C99—N91—C100 116.7 (7)
C35—C36—C37 125.8 (6) C110—N110—C114 116.1 (8)
C35—C36—H36 117.1 N110—C110—C111 124.8 (9)
C37—C36—H36 117.1 N110—C110—H110 117.6
C38—C37—C41 117.9 (5) C111—C110—H110 117.6
C38—C37—C36 119.6 (5) C112—C111—C110 119.7 (9)
C41—C37—C36 122.5 (5) C112—C111—H111 120.2
C37—C38—C39 119.6 (5) C110—C111—H111 120.2
C37—C38—H38 120.2 C111—C112—C113 117.7 (8)
C39—C38—H38 120.2 C111—C112—C115 118.6 (8)
N31—C39—C38 123.0 (5) C113—C112—C115 123.7 (8)
N31—C39—H39 118.5 C112—C113—C114 119.5 (8)
C38—C39—H39 118.5 C112—C113—H113 120.2
N31—C40—C41 123.8 (5) C114—C113—H113 120.2
N31—C40—H40 118.1 N110—C114—C113 122.1 (8)
C41—C40—H40 118.1 N110—C114—H114 118.9
C40—C41—C37 119.0 (5) C113—C114—H114 118.9
C40—C41—H41 120.5 C116—C115—C112 125.7 (9)
C37—C41—H41 120.5 C116—C115—H115 117.2
C39—N31—C40 116.6 (5) C112—C115—H115 117.2
C39—N31—Co1vi 121.4 (4) C115—C116—C117 127.6 (10)
C40—N31—Co1vi 121.7 (4) C115—C116—H116 116.2
C50—N50—C54 115.8 (5) C117—C116—H116 116.2
C50—N50—Co2 123.5 (4) C121—C117—C118 117.1 (8)
C54—N50—Co2 119.6 (4) C121—C117—C116 120.5 (8)
N50—C50—C51 124.1 (5) C118—C117—C116 122.4 (9)
N50—C50—H50 117.9 C117—C118—C119 118.7 (8)
C51—C50—H50 117.9 C117—C118—H118 120.7
C50—C51—C52 119.5 (6) C119—C118—H118 120.7
C50—C51—H51 120.3 N111—C119—C118 122.7 (8)
C52—C51—H51 120.3 N111—C119—H119 118.6
C53—C52—C51 117.7 (5) C118—C119—H119 118.6
C53—C52—C55 123.2 (6) N111—C120—C121 123.3 (9)
C51—C52—C55 119.1 (6) N111—C120—H120 118.3
C52—C53—C54 119.6 (5) C121—C120—H120 118.3
C52—C53—H53 120.2 C120—C121—C117 121.4 (9)
C54—C53—H53 120.2 C120—C121—H121 119.3
N50—C54—C53 123.2 (6) C117—C121—H121 119.3
N50—C54—H54 118.4 C119—N111—C120 116.8 (8)
C53—C54—H54 118.4 H1O1—O1—H2O1 113.1
C56—C55—C52 124.7 (6) H1O2—O2—H2O2 101.6
C56—C55—H55 117.6 H1O3—O3—H2O3 111.6
C52—C55—H55 117.6 H1O4—O4—H2O4 94.8

[TableWrap ID: d1e7121]
D—H···A D—H H···A D···A D—H···A
O1—H2O1···O3 0.84 2.00 2.825 (8) 169
O2—H2O2···O4 0.84 2.09 2.818 (8) 144
O3—H2O3···N91 0.84 2.15 2.933 (9) 156
O4—H1O4···N110 0.84 2.14 2.885 (9) 148
O1—H1O1···N90ix 0.84 2.07 2.877 (10) 160
O2—H1O2···N111x 0.84 2.03 2.858 (10) 170
O4—H2O4···O2xi 0.84 2.10 2.844 (8) 147


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