Download citation
Download citation
link to html
The β-phase of the industrially important Pigment Red 170 (β-P.R. 170) has a structure with severe layer stacking disorder. The single-crystal X-ray diffraction pattern consists of a difficult-to-disentangle mix of Bragg diffraction superimposed on rods of diffuse scattering which impede the estimation of accurate Bragg intensities. Two average monoclinic structure models with the same unit-cell dimensions, but different extents of disorder in the layers and different space groups seem plausible, one with the non-conventional space group setting B21/g (No. 14, Z′ = 2) and one in P21/a (No. 14, Z′ = 4). Disordered molecules related by a translation of 0.158b are present in all layers of the B21/g model and in every second layer of the P21/a model. Layer-to-layer contacts are practically the same in both models. According to order–disorder theory, both models are valid superposition structures. Structure-factor calculations show that the pattern of strong and weak Bragg reflections is very similar for the two models. R factors indicate that the B21/g model is the most economic representation of the average structure. However, given the limitations in data processing, the P21/a model should not be discarded and further insight sought from a detailed analysis of the experimental diffuse scattering. The difficulties encountered in this analysis raise the question of whether or not the concept of an average structure is applicable in practice to β-P.R. 170.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520614000407/og5065sup1.cif
Contains datablocks model1, model2

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520614000407/og5065model1sup2.hkl
Contains datablock model1

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520614000407/og5065model2sup3.hkl
Contains datablock model2

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2052520614000407/og5065sup4.pdf
Reciprocal lattice layer reconstructions h0l to h20l and subgroup analysis results table

CCDC references: 980511; 980512

Computing details top

For both compounds, data collection: (Agilent Technologies, 2012); cell refinement: (Agilent Technologies, 2012); data reduction: (Agilent Technologies, 2012); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: Mercury (Macrae et al., 2008); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997).

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
[Figure 7]
[Figure 8]
[Figure 9]
[Figure 10]
[Figure 11]
[Figure 12]
(model1) top
Crystal data top
C26H22N4O4F(000) = 3808
Mr = 454.48Dx = 1.436 Mg m3
Monoclinic, B121/g1Synchrotron radiation, λ = 0.70826 Å
Hall symbol: -B 2ydavCell parameters from 46089 reflections
a = 14.4285 (5) Åθ = 1.7–41.1°
b = 24.7715 (5) ŵ = 0.10 mm1
c = 24.9914 (8) ÅT = 100 K
β = 109.738 (3)°Prism, red
V = 8407.5 (4) Å30.30 × 0.15 × 0.15 mm
Z = 16
Data collection top
KM6 SNBL, Onyx CCD
diffractometer
27617 independent reflections
Radiation source: synchrotron19694 reflections with I > 2σ(I)
Synchrotron monochromatorRint = 0.070
Detector resolution: 8.2896 pixels mm-1θmax = 41.1°, θmin = 1.7°
ω scansh = 2626
Absorption correction: multi-scan
(Agilent Technologies, 2012)
k = 4545
Tmin = 0.586, Tmax = 1.000l = 4645
201947 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.118Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.361H-atom parameters constrained
S = 1.40 w = 1/[σ2(Fo2) + (0.2P)2]
where P = (Fo2 + 2Fc2)/3
27617 reflections(Δ/σ)max = 0.001
822 parametersΔρmax = 1.77 e Å3
528 restraintsΔρmin = 0.67 e Å3
Crystal data top
C26H22N4O4V = 8407.5 (4) Å3
Mr = 454.48Z = 16
Monoclinic, B121/g1Synchrotron radiation, λ = 0.70826 Å
a = 14.4285 (5) ŵ = 0.10 mm1
b = 24.7715 (5) ÅT = 100 K
c = 24.9914 (8) Å0.30 × 0.15 × 0.15 mm
β = 109.738 (3)°
Data collection top
KM6 SNBL, Onyx CCD
diffractometer
27617 independent reflections
Absorption correction: multi-scan
(Agilent Technologies, 2012)
19694 reflections with I > 2σ(I)
Tmin = 0.586, Tmax = 1.000Rint = 0.070
201947 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.118528 restraints
wR(F2) = 0.361H-atom parameters constrained
S = 1.40Δρmax = 1.77 e Å3
27617 reflectionsΔρmin = 0.67 e Å3
822 parameters
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)
O10.11582 (8)0.49155 (3)0.27824 (4)0.02246 (17)0.9294 (7)
O20.17158 (8)0.59255 (3)0.15622 (4)0.02539 (19)0.9294 (7)
O30.11403 (10)0.40400 (4)0.18551 (5)0.0262 (3)0.9294 (7)
O40.10757 (9)0.29727 (3)0.55124 (4)0.0282 (2)0.9294 (7)
N10.10072 (9)0.48441 (4)0.37588 (4)0.02113 (18)0.9294 (7)
H10.09980.46860.34420.025*0.9294 (7)
N20.09895 (8)0.53705 (4)0.37837 (4)0.01933 (16)0.9294 (7)
N30.14222 (9)0.50603 (4)0.17980 (4)0.02058 (17)0.9294 (7)
H30.13040.48740.20680.025*0.9294 (7)
N40.14062 (10)0.36600 (4)0.61481 (4)0.0257 (2)0.9294 (7)
H4A0.14600.34390.64320.031*0.9294 (7)
H4B0.14890.40090.62100.031*0.9294 (7)
C10.10559 (12)0.44150 (4)0.51930 (5)0.0262 (2)0.9294 (7)
H1A0.10390.45670.55390.031*0.9294 (7)
C20.11342 (10)0.38551 (4)0.51463 (4)0.02077 (19)0.9294 (7)
C30.11587 (14)0.36399 (5)0.46347 (5)0.0316 (3)0.9294 (7)
H3A0.12040.32600.45980.038*0.9294 (7)
C40.11185 (14)0.39708 (4)0.41791 (5)0.0321 (3)0.9294 (7)
H40.11440.38190.38350.039*0.9294 (7)
C50.10406 (10)0.45278 (4)0.42304 (4)0.02017 (19)0.9294 (7)
C60.10028 (12)0.47530 (4)0.47363 (5)0.0264 (2)0.9294 (7)
H60.09420.51320.47690.032*0.9294 (7)
C70.10673 (9)0.56633 (4)0.33503 (4)0.01828 (17)0.9294 (7)
C80.12007 (9)0.54229 (4)0.28461 (4)0.01914 (18)0.9294 (7)
C90.13811 (9)0.57892 (4)0.24300 (4)0.01954 (18)0.9294 (7)
C100.14000 (10)0.63330 (4)0.25235 (4)0.02060 (19)0.9294 (7)
H100.15220.65640.22510.025*0.9294 (7)
C110.12479 (10)0.65776 (4)0.30067 (4)0.02035 (19)0.9294 (7)
C120.12790 (12)0.71459 (4)0.30705 (5)0.0263 (2)0.9294 (7)
H120.14100.73680.27950.032*0.9294 (7)
C130.11183 (13)0.73774 (5)0.35360 (5)0.0305 (3)0.9294 (7)
H130.11460.77580.35820.037*0.9294 (7)
C140.09138 (12)0.70472 (5)0.39415 (5)0.0274 (3)0.9294 (7)
H140.07900.72080.42560.033*0.9294 (7)
C150.08903 (10)0.64896 (4)0.38876 (4)0.0221 (2)0.9294 (7)
H150.07560.62710.41650.026*0.9294 (7)
C160.10657 (9)0.62468 (4)0.34209 (4)0.01915 (18)0.9294 (7)
C170.15309 (10)0.56005 (4)0.18901 (4)0.02015 (18)0.9294 (7)
C180.14720 (10)0.47570 (4)0.13345 (4)0.02036 (18)0.9294 (7)
C190.13287 (11)0.41936 (5)0.13732 (5)0.0221 (2)0.9294 (7)
C200.13798 (11)0.38462 (5)0.09463 (5)0.0268 (2)0.9294 (7)
H200.12830.34690.09740.032*0.9294 (7)
C210.15757 (12)0.40582 (5)0.04756 (5)0.0281 (2)0.9294 (7)
H210.16210.38230.01850.034*0.9294 (7)
C220.17037 (11)0.46098 (5)0.04304 (5)0.0265 (2)0.9294 (7)
H220.18270.47490.01070.032*0.9294 (7)
C230.16518 (10)0.49631 (5)0.08588 (4)0.0229 (2)0.9294 (7)
H230.17380.53400.08250.027*0.9294 (7)
C240.11146 (12)0.34751 (5)0.19756 (6)0.0276 (2)0.9294 (7)
H24A0.17040.32910.19450.033*0.9294 (7)
H24B0.05190.33050.17050.033*0.9294 (7)
C250.10970 (13)0.34372 (6)0.25816 (7)0.0328 (3)0.9294 (7)
H25A0.16890.36090.28430.049*0.9294 (7)
H25B0.10800.30570.26860.049*0.9294 (7)
H25C0.05110.36220.26050.049*0.9294 (7)
C260.11973 (10)0.34641 (4)0.56172 (4)0.0224 (2)0.9294 (7)
O310.12200 (9)0.08797 (3)0.03222 (4)0.0263 (2)0.9294 (7)
O320.10074 (9)0.01239 (4)0.09935 (4)0.02591 (19)0.9294 (7)
O330.13359 (10)0.17743 (4)0.06228 (5)0.0337 (2)0.9294 (7)
O340.13583 (9)0.28008 (3)0.30438 (4)0.0270 (2)0.9294 (7)
N310.12898 (9)0.09367 (4)0.13200 (4)0.02307 (19)0.9294 (7)
H310.12250.10960.10200.028*0.9294 (7)
N320.14103 (8)0.04124 (3)0.13162 (4)0.01995 (17)0.9294 (7)
N330.11487 (9)0.07458 (4)0.07108 (4)0.02246 (19)0.9294 (7)
H330.12310.09320.04300.027*0.9294 (7)
N340.11473 (10)0.21133 (4)0.36734 (4)0.0257 (2)0.9294 (7)
H34A0.11590.23340.39470.031*0.9294 (7)
H34B0.10700.17640.37380.031*0.9294 (7)
C310.14165 (10)0.13636 (4)0.27176 (4)0.0221 (2)0.9294 (7)
H31A0.15250.12150.30420.027*0.9294 (7)
C320.12356 (10)0.19183 (4)0.26982 (4)0.0213 (2)0.9294 (7)
C330.10580 (12)0.21296 (4)0.22218 (5)0.0270 (3)0.9294 (7)
H33A0.09320.25050.22060.032*0.9294 (7)
C340.10634 (12)0.17990 (4)0.17726 (5)0.0270 (3)0.9294 (7)
H340.09330.19460.14540.032*0.9294 (7)
C350.12623 (10)0.12479 (4)0.17923 (4)0.0213 (2)0.9294 (7)
C360.14387 (11)0.10269 (4)0.22657 (5)0.0226 (2)0.9294 (7)
H360.15720.06520.22790.027*0.9294 (7)
C370.14067 (9)0.01275 (4)0.08623 (4)0.01892 (18)0.9294 (7)
C380.12803 (10)0.03721 (4)0.03578 (4)0.02007 (19)0.9294 (7)
C390.12196 (9)0.00099 (4)0.00931 (4)0.01969 (18)0.9294 (7)
C400.12418 (10)0.05363 (4)0.00160 (4)0.02030 (19)0.9294 (7)
H400.11590.07650.03020.024*0.9294 (7)
C410.13821 (9)0.07842 (4)0.04684 (4)0.01892 (18)0.9294 (7)
C420.14206 (11)0.13539 (4)0.05098 (5)0.0230 (2)0.9294 (7)
H420.13130.15760.02260.028*0.9294 (7)
C430.16163 (11)0.15860 (4)0.09651 (5)0.0251 (2)0.9294 (7)
H430.16440.19680.09940.030*0.9294 (7)
C440.17744 (11)0.12563 (4)0.13841 (5)0.0233 (2)0.9294 (7)
H440.19230.14180.16900.028*0.9294 (7)
C450.17162 (10)0.06986 (4)0.13578 (4)0.02059 (19)0.9294 (7)
H450.18170.04810.16460.025*0.9294 (7)
C460.15069 (9)0.04550 (4)0.09020 (4)0.01832 (17)0.9294 (7)
C470.11139 (17)0.02012 (4)0.06425 (6)0.0204 (2)0.9294 (7)
C480.10718 (10)0.10544 (5)0.11658 (5)0.0234 (2)0.9294 (7)
C490.11626 (12)0.16181 (5)0.11105 (6)0.0286 (2)0.9294 (7)
C500.10845 (13)0.19687 (6)0.15278 (7)0.0362 (3)0.9294 (7)
H500.11530.23470.14910.043*0.9294 (7)
C510.09032 (14)0.17570 (7)0.20028 (7)0.0395 (4)0.9294 (7)
H510.08430.19940.22880.047*0.9294 (7)
C520.08114 (13)0.12047 (7)0.20599 (6)0.0339 (3)0.9294 (7)
H520.06920.10670.23850.041*0.9294 (7)
C530.08935 (11)0.08481 (5)0.16425 (5)0.0267 (2)0.9294 (7)
H530.08290.04700.16830.032*0.9294 (7)
C540.12395 (15)0.23344 (6)0.04761 (8)0.0386 (4)0.9294 (7)
H54A0.17800.25440.07470.046*0.9294 (7)
H54B0.06040.24760.04870.046*0.9294 (7)
C550.12848 (16)0.23800 (7)0.01203 (9)0.0458 (4)0.9294 (7)
H55A0.19100.22310.01270.069*0.9294 (7)
H55B0.12360.27600.02340.069*0.9294 (7)
H55C0.07370.21780.03850.069*0.9294 (7)
C560.12479 (10)0.23106 (4)0.31541 (4)0.0222 (2)0.9294 (7)
O31S0.1304 (11)0.0687 (2)0.0275 (4)0.0263 (2)0.0706 (7)
O32S0.0795 (11)0.1704 (3)0.0951 (4)0.02591 (19)0.0706 (7)
O33S0.120 (3)0.0191 (3)0.0604 (7)0.0337 (2)0.0706 (7)
O34S0.1324 (11)0.1255 (2)0.3024 (4)0.0270 (2)0.0706 (7)
N31S0.1478 (13)0.0610 (2)0.1243 (3)0.02307 (19)0.0706 (7)
H31S0.15140.04530.09200.028*0.0706 (7)
N32S0.1468 (11)0.1138 (2)0.1279 (3)0.01995 (17)0.0706 (7)
N33S0.1037 (11)0.0835 (2)0.0698 (4)0.02246 (19)0.0706 (7)
H33S0.11420.06500.04230.027*0.0706 (7)
N34S0.1057 (13)0.0559 (4)0.3645 (3)0.0257 (2)0.0706 (7)
H34C0.09960.07790.39320.031*0.0706 (7)
H34D0.09990.02090.37020.031*0.0706 (7)
C31S0.1440 (13)0.0184 (2)0.2677 (4)0.0221 (2)0.0706 (7)
H31B0.15400.03330.30030.027*0.0706 (7)
C32S0.1298 (12)0.0374 (2)0.2645 (3)0.0213 (2)0.0706 (7)
C33S0.1294 (15)0.0592 (2)0.2130 (4)0.0270 (3)0.0706 (7)
H33B0.12800.09730.20880.032*0.0706 (7)
C34S0.1311 (16)0.0262 (2)0.1676 (4)0.0270 (3)0.0706 (7)
H34S0.12410.04130.13420.032*0.0706 (7)
C35S0.1431 (13)0.0294 (2)0.1718 (3)0.0213 (2)0.0706 (7)
C36S0.1435 (13)0.0523 (2)0.2230 (4)0.0226 (2)0.0706 (7)
H36S0.14340.09040.22730.027*0.0706 (7)
C37S0.1439 (11)0.14326 (18)0.0835 (3)0.01892 (18)0.0706 (7)
C38S0.1270 (12)0.11938 (19)0.0340 (4)0.02007 (19)0.0706 (7)
C39S0.1099 (12)0.1564 (2)0.0076 (4)0.01969 (18)0.0706 (7)
C40S0.1135 (12)0.2109 (2)0.0002 (4)0.02030 (19)0.0706 (7)
H40S0.10520.23410.02820.024*0.0706 (7)
C41S0.1290 (12)0.23503 (18)0.0486 (4)0.01892 (18)0.0706 (7)
C42S0.1342 (14)0.29191 (19)0.0529 (5)0.0230 (2)0.0706 (7)
H42S0.12580.31430.02410.028*0.0706 (7)
C43S0.1515 (14)0.3148 (2)0.0993 (5)0.0251 (2)0.0706 (7)
H43S0.15360.35290.10260.030*0.0706 (7)
C44S0.1658 (14)0.2813 (3)0.1413 (4)0.0233 (2)0.0706 (7)
H44S0.17730.29720.17310.028*0.0706 (7)
C45S0.1633 (12)0.2256 (2)0.1371 (4)0.02059 (19)0.0706 (7)
H45S0.17310.20350.16590.025*0.0706 (7)
C46S0.1462 (11)0.20159 (18)0.0901 (4)0.01832 (17)0.0706 (7)
C47S0.0928 (12)0.1376 (2)0.0610 (4)0.0204 (2)0.0706 (7)
C48S0.1004 (13)0.0529 (2)0.1163 (4)0.0234 (2)0.0706 (7)
C49S0.1118 (16)0.0035 (2)0.1114 (5)0.0286 (2)0.0706 (7)
C50S0.1088 (17)0.0383 (3)0.1544 (5)0.0362 (3)0.0706 (7)
H50S0.11610.07610.15090.043*0.0706 (7)
C51S0.0949 (18)0.0170 (4)0.2031 (5)0.0395 (4)0.0706 (7)
H51S0.09430.04040.23310.047*0.0706 (7)
C52S0.0821 (16)0.0381 (4)0.2078 (5)0.0339 (3)0.0706 (7)
H52S0.06900.05190.24000.041*0.0706 (7)
C53S0.0883 (14)0.0737 (3)0.1655 (4)0.0267 (2)0.0706 (7)
H53S0.08420.11160.17020.032*0.0706 (7)
C54S0.1273 (19)0.0755 (4)0.0498 (7)0.0386 (4)0.0706 (7)
H54C0.18840.09080.07720.046*0.0706 (7)
H54D0.07020.09520.05370.046*0.0706 (7)
C55S0.129 (2)0.0802 (7)0.0107 (7)0.0458 (4)0.0706 (7)
H55D0.07090.10070.03390.069*0.0706 (7)
H55E0.12710.04410.02690.069*0.0706 (7)
H55F0.18870.09900.01030.069*0.0706 (7)
C56S0.1238 (13)0.0761 (3)0.3118 (3)0.0222 (2)0.0706 (7)
O1S0.1165 (10)0.3341 (2)0.2797 (4)0.02246 (17)0.0706 (7)
O2S0.1375 (12)0.4343 (3)0.1473 (4)0.02539 (19)0.0706 (7)
O3S0.1029 (10)0.2446 (3)0.1855 (4)0.0262 (3)0.0706 (7)
O4S0.1027 (12)0.1427 (3)0.5529 (4)0.0282 (2)0.0706 (7)
N1S0.1100 (11)0.3287 (2)0.3795 (3)0.02113 (18)0.0706 (7)
H1S0.11700.31260.34980.025*0.0706 (7)
N2S0.0978 (10)0.3810 (2)0.3787 (3)0.01933 (16)0.0706 (7)
N3S0.1235 (11)0.3473 (2)0.1763 (4)0.02058 (17)0.0706 (7)
H3S0.10920.32940.20290.025*0.0706 (7)
N4S0.1235 (14)0.2115 (4)0.6156 (3)0.0257 (2)0.0706 (7)
H4S10.12350.18940.64320.031*0.0706 (7)
H4S20.13040.24650.62210.031*0.0706 (7)
C1S0.0970 (15)0.2865 (3)0.5197 (4)0.0262 (2)0.0706 (7)
H1S10.08630.30160.55210.031*0.0706 (7)
C2S0.1147 (12)0.2310 (3)0.5180 (4)0.02077 (19)0.0706 (7)
C3S0.1282 (18)0.2096 (3)0.4693 (5)0.0316 (3)0.0706 (7)
H3S10.13660.17180.46680.038*0.0706 (7)
C4S0.1294 (18)0.2425 (3)0.4246 (5)0.0321 (3)0.0706 (7)
H4S0.14190.22750.39270.039*0.0706 (7)
C5S0.1123 (12)0.2978 (2)0.4270 (4)0.02017 (19)0.0706 (7)
C6S0.0950 (15)0.3200 (3)0.4743 (4)0.0264 (2)0.0706 (7)
H6S0.08200.35750.47550.032*0.0706 (7)
C7S0.1021 (11)0.40972 (18)0.3342 (3)0.01828 (17)0.0706 (7)
C8S0.1132 (12)0.38497 (19)0.2834 (3)0.01914 (18)0.0706 (7)
C9S0.1190 (12)0.4211 (2)0.2381 (3)0.01954 (18)0.0706 (7)
C10S0.1177 (12)0.4758 (2)0.2457 (4)0.02060 (19)0.0706 (7)
H10S0.12410.49850.21650.025*0.0706 (7)
C11S0.1074 (13)0.50076 (18)0.2951 (4)0.02035 (19)0.0706 (7)
C12S0.1063 (15)0.55775 (19)0.2997 (5)0.0263 (2)0.0706 (7)
H12S0.12150.57970.27260.032*0.0706 (7)
C13S0.0830 (17)0.5813 (2)0.3438 (6)0.0305 (3)0.0706 (7)
H13S0.07520.61930.34480.037*0.0706 (7)
C14S0.0710 (16)0.5487 (3)0.3872 (5)0.0274 (3)0.0706 (7)
H14S0.05850.56510.41840.033*0.0706 (7)
C15S0.0770 (14)0.4929 (3)0.3849 (4)0.0221 (2)0.0706 (7)
H15S0.06770.47140.41410.026*0.0706 (7)
C16S0.0970 (11)0.46812 (18)0.3391 (4)0.01915 (18)0.0706 (7)
C17S0.1330 (19)0.4017 (2)0.1841 (5)0.02015 (18)0.0706 (7)
C18S0.1335 (12)0.3159 (2)0.1319 (4)0.02036 (18)0.0706 (7)
C19S0.1203 (12)0.2597 (2)0.1367 (4)0.0221 (2)0.0706 (7)
C20S0.1272 (14)0.2243 (3)0.0949 (5)0.0268 (2)0.0706 (7)
H20S0.12090.18650.09900.032*0.0706 (7)
C21S0.1437 (18)0.2453 (4)0.0467 (5)0.0281 (2)0.0706 (7)
H21S0.14190.22200.01620.034*0.0706 (7)
C22S0.1625 (14)0.2999 (4)0.0435 (4)0.0265 (2)0.0706 (7)
H22S0.18110.31300.01280.032*0.0706 (7)
C23S0.1543 (13)0.3360 (3)0.0849 (4)0.0229 (2)0.0706 (7)
H23S0.16280.37370.08110.027*0.0706 (7)
C24S0.1136 (18)0.1888 (3)0.2013 (6)0.0276 (2)0.0706 (7)
H24C0.17530.17410.19810.033*0.0706 (7)
H24D0.05760.16760.17630.033*0.0706 (7)
C25S0.1162 (17)0.1859 (6)0.2626 (5)0.0328 (3)0.0706 (7)
H25D0.17660.20310.28750.049*0.0706 (7)
H25E0.11500.14800.27370.049*0.0706 (7)
H25F0.05880.20470.26610.049*0.0706 (7)
C26S0.1128 (12)0.1919 (3)0.5636 (3)0.0224 (2)0.0706 (7)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O10.0429 (5)0.0092 (3)0.0182 (3)0.0007 (3)0.0141 (3)0.0006 (2)
O20.0489 (6)0.0129 (3)0.0184 (3)0.0012 (3)0.0167 (3)0.0014 (2)
O30.0476 (8)0.0107 (3)0.0248 (4)0.0001 (3)0.0180 (4)0.0007 (3)
O40.0573 (7)0.0103 (3)0.0220 (3)0.0004 (3)0.0200 (4)0.0019 (2)
N10.0403 (6)0.0094 (3)0.0165 (3)0.0018 (3)0.0133 (3)0.0009 (2)
N20.0335 (5)0.0096 (3)0.0165 (3)0.0010 (3)0.0105 (3)0.0019 (2)
N30.0382 (5)0.0098 (3)0.0166 (3)0.0008 (3)0.0130 (3)0.0001 (2)
N40.0507 (7)0.0125 (4)0.0167 (3)0.0009 (4)0.0149 (4)0.0014 (3)
C10.0538 (8)0.0109 (4)0.0187 (4)0.0020 (4)0.0183 (5)0.0018 (3)
C20.0386 (6)0.0098 (3)0.0173 (4)0.0009 (3)0.0138 (4)0.0020 (3)
C30.0712 (10)0.0101 (4)0.0205 (4)0.0018 (5)0.0246 (6)0.0016 (3)
C40.0733 (10)0.0103 (4)0.0201 (4)0.0016 (5)0.0253 (6)0.0010 (3)
C50.0365 (6)0.0097 (3)0.0166 (3)0.0006 (3)0.0120 (4)0.0020 (3)
C60.0553 (8)0.0096 (4)0.0191 (4)0.0016 (4)0.0189 (5)0.0015 (3)
C70.0314 (5)0.0096 (3)0.0150 (3)0.0005 (3)0.0094 (3)0.0014 (3)
C80.0325 (5)0.0106 (3)0.0156 (3)0.0000 (3)0.0098 (3)0.0009 (3)
C90.0357 (5)0.0097 (3)0.0153 (3)0.0007 (3)0.0114 (3)0.0008 (3)
C100.0376 (6)0.0100 (3)0.0162 (3)0.0000 (3)0.0117 (4)0.0013 (3)
C110.0375 (6)0.0098 (3)0.0157 (3)0.0014 (3)0.0117 (4)0.0014 (3)
C120.0527 (8)0.0094 (4)0.0219 (4)0.0018 (4)0.0190 (5)0.0021 (3)
C130.0612 (9)0.0111 (4)0.0250 (5)0.0022 (5)0.0222 (6)0.0002 (3)
C140.0540 (8)0.0125 (4)0.0203 (4)0.0024 (4)0.0184 (5)0.0006 (3)
C150.0388 (6)0.0121 (4)0.0179 (4)0.0020 (4)0.0131 (4)0.0009 (3)
C160.0330 (5)0.0100 (3)0.0157 (3)0.0013 (3)0.0097 (3)0.0013 (3)
C170.0356 (5)0.0106 (3)0.0162 (3)0.0009 (3)0.0113 (4)0.0004 (3)
C180.0335 (5)0.0125 (4)0.0162 (3)0.0018 (3)0.0099 (3)0.0008 (3)
C190.0351 (6)0.0132 (4)0.0185 (4)0.0009 (4)0.0099 (4)0.0020 (3)
C200.0392 (7)0.0167 (4)0.0240 (5)0.0001 (4)0.0102 (4)0.0064 (4)
C210.0408 (7)0.0234 (5)0.0205 (4)0.0022 (5)0.0109 (4)0.0068 (4)
C220.0390 (6)0.0248 (5)0.0177 (4)0.0021 (4)0.0122 (4)0.0021 (4)
C230.0363 (6)0.0172 (4)0.0173 (4)0.0020 (4)0.0118 (4)0.0002 (3)
C240.0394 (7)0.0112 (4)0.0314 (5)0.0012 (4)0.0109 (5)0.0019 (4)
C250.0454 (8)0.0217 (6)0.0326 (6)0.0024 (5)0.0149 (6)0.0078 (5)
C260.0411 (6)0.0118 (4)0.0178 (4)0.0001 (4)0.0145 (4)0.0019 (3)
O310.0533 (6)0.0089 (3)0.0213 (3)0.0014 (3)0.0185 (4)0.0004 (2)
O320.0499 (6)0.0149 (3)0.0182 (3)0.0019 (3)0.0185 (4)0.0026 (2)
O330.0564 (7)0.0118 (3)0.0359 (5)0.0023 (4)0.0193 (5)0.0006 (3)
O340.0533 (6)0.0100 (3)0.0202 (3)0.0010 (3)0.0158 (4)0.0013 (2)
N310.0459 (6)0.0096 (3)0.0179 (3)0.0014 (3)0.0162 (4)0.0026 (2)
N320.0355 (5)0.0094 (3)0.0171 (3)0.0002 (3)0.0117 (3)0.0022 (2)
N330.0411 (6)0.0110 (3)0.0178 (3)0.0019 (3)0.0132 (4)0.0006 (3)
N340.0526 (7)0.0113 (3)0.0153 (3)0.0004 (4)0.0143 (4)0.0015 (3)
C310.0411 (6)0.0108 (4)0.0173 (4)0.0013 (4)0.0136 (4)0.0016 (3)
C320.0405 (6)0.0095 (3)0.0163 (3)0.0010 (3)0.0125 (4)0.0022 (3)
C330.0553 (8)0.0104 (4)0.0211 (4)0.0027 (4)0.0202 (5)0.0019 (3)
C340.0556 (8)0.0105 (4)0.0205 (4)0.0027 (4)0.0202 (5)0.0018 (3)
C350.0397 (6)0.0095 (3)0.0174 (4)0.0008 (3)0.0131 (4)0.0024 (3)
C360.0435 (6)0.0097 (3)0.0182 (4)0.0014 (4)0.0151 (4)0.0017 (3)
C370.0337 (5)0.0098 (3)0.0152 (3)0.0003 (3)0.0109 (3)0.0013 (3)
C380.0358 (6)0.0100 (3)0.0160 (3)0.0010 (3)0.0108 (4)0.0008 (3)
C390.0363 (6)0.0100 (3)0.0158 (3)0.0009 (3)0.0129 (4)0.0010 (3)
C400.0366 (6)0.0103 (3)0.0168 (3)0.0005 (3)0.0128 (4)0.0022 (3)
C410.0334 (5)0.0097 (3)0.0155 (3)0.0003 (3)0.0108 (3)0.0014 (3)
C420.0428 (6)0.0095 (3)0.0202 (4)0.0001 (4)0.0151 (4)0.0012 (3)
C430.0477 (7)0.0109 (4)0.0206 (4)0.0001 (4)0.0166 (4)0.0009 (3)
C440.0423 (6)0.0124 (4)0.0185 (4)0.0002 (4)0.0145 (4)0.0010 (3)
C450.0369 (6)0.0116 (4)0.0159 (3)0.0009 (3)0.0123 (4)0.0002 (3)
C460.0315 (5)0.0093 (3)0.0156 (3)0.0003 (3)0.0099 (3)0.0006 (3)
C470.0371 (7)0.0103 (3)0.0160 (4)0.0015 (3)0.0118 (4)0.0003 (3)
C480.0364 (6)0.0157 (4)0.0183 (4)0.0035 (4)0.0096 (4)0.0036 (3)
C490.0409 (7)0.0162 (5)0.0273 (5)0.0028 (4)0.0097 (5)0.0056 (4)
C500.0460 (8)0.0220 (6)0.0372 (7)0.0034 (5)0.0094 (6)0.0148 (5)
C510.0478 (10)0.0369 (8)0.0313 (6)0.0069 (7)0.0100 (6)0.0183 (6)
C520.0430 (8)0.0366 (7)0.0230 (5)0.0055 (6)0.0121 (5)0.0099 (5)
C530.0385 (6)0.0251 (5)0.0180 (4)0.0033 (4)0.0116 (4)0.0037 (3)
C540.0447 (9)0.0120 (5)0.0582 (10)0.0018 (5)0.0164 (7)0.0036 (5)
C550.0495 (10)0.0283 (7)0.0641 (12)0.0063 (7)0.0252 (9)0.0219 (7)
C560.0414 (6)0.0115 (4)0.0156 (3)0.0007 (4)0.0121 (4)0.0021 (3)
O31S0.0533 (6)0.0089 (3)0.0213 (3)0.0014 (3)0.0185 (4)0.0004 (2)
O32S0.0499 (6)0.0149 (3)0.0182 (3)0.0019 (3)0.0185 (4)0.0026 (2)
O33S0.0564 (7)0.0118 (3)0.0359 (5)0.0023 (4)0.0193 (5)0.0006 (3)
O34S0.0533 (6)0.0100 (3)0.0202 (3)0.0010 (3)0.0158 (4)0.0013 (2)
N31S0.0459 (6)0.0096 (3)0.0179 (3)0.0014 (3)0.0162 (4)0.0026 (2)
N32S0.0355 (5)0.0094 (3)0.0171 (3)0.0002 (3)0.0117 (3)0.0022 (2)
N33S0.0411 (6)0.0110 (3)0.0178 (3)0.0019 (3)0.0132 (4)0.0006 (3)
N34S0.0526 (7)0.0113 (3)0.0153 (3)0.0004 (4)0.0143 (4)0.0015 (3)
C31S0.0411 (6)0.0108 (4)0.0173 (4)0.0013 (4)0.0136 (4)0.0016 (3)
C32S0.0405 (6)0.0095 (3)0.0163 (3)0.0010 (3)0.0125 (4)0.0022 (3)
C33S0.0553 (8)0.0104 (4)0.0211 (4)0.0027 (4)0.0202 (5)0.0019 (3)
C34S0.0556 (8)0.0105 (4)0.0205 (4)0.0027 (4)0.0202 (5)0.0018 (3)
C35S0.0397 (6)0.0095 (3)0.0174 (4)0.0008 (3)0.0131 (4)0.0024 (3)
C36S0.0435 (6)0.0097 (3)0.0182 (4)0.0014 (4)0.0151 (4)0.0017 (3)
C37S0.0337 (5)0.0098 (3)0.0152 (3)0.0003 (3)0.0109 (3)0.0013 (3)
C38S0.0358 (6)0.0100 (3)0.0160 (3)0.0010 (3)0.0108 (4)0.0008 (3)
C39S0.0363 (6)0.0100 (3)0.0158 (3)0.0009 (3)0.0129 (4)0.0010 (3)
C40S0.0366 (6)0.0103 (3)0.0168 (3)0.0005 (3)0.0128 (4)0.0022 (3)
C41S0.0334 (5)0.0097 (3)0.0155 (3)0.0003 (3)0.0108 (3)0.0014 (3)
C42S0.0428 (6)0.0095 (3)0.0202 (4)0.0001 (4)0.0151 (4)0.0012 (3)
C43S0.0477 (7)0.0109 (4)0.0206 (4)0.0001 (4)0.0166 (4)0.0009 (3)
C44S0.0423 (6)0.0124 (4)0.0185 (4)0.0002 (4)0.0145 (4)0.0010 (3)
C45S0.0369 (6)0.0116 (4)0.0159 (3)0.0009 (3)0.0123 (4)0.0002 (3)
C46S0.0315 (5)0.0093 (3)0.0156 (3)0.0003 (3)0.0099 (3)0.0006 (3)
C47S0.0371 (7)0.0103 (3)0.0160 (4)0.0015 (3)0.0118 (4)0.0003 (3)
C48S0.0364 (6)0.0157 (4)0.0183 (4)0.0035 (4)0.0096 (4)0.0036 (3)
C49S0.0409 (7)0.0162 (5)0.0273 (5)0.0028 (4)0.0097 (5)0.0056 (4)
C50S0.0460 (8)0.0220 (6)0.0372 (7)0.0034 (5)0.0094 (6)0.0148 (5)
C51S0.0478 (10)0.0369 (8)0.0313 (6)0.0069 (7)0.0100 (6)0.0183 (6)
C52S0.0430 (8)0.0366 (7)0.0230 (5)0.0055 (6)0.0121 (5)0.0099 (5)
C53S0.0385 (6)0.0251 (5)0.0180 (4)0.0033 (4)0.0116 (4)0.0037 (3)
C54S0.0447 (9)0.0120 (5)0.0582 (10)0.0018 (5)0.0164 (7)0.0036 (5)
C55S0.0495 (10)0.0283 (7)0.0641 (12)0.0063 (7)0.0252 (9)0.0219 (7)
C56S0.0414 (6)0.0115 (4)0.0156 (3)0.0007 (4)0.0121 (4)0.0021 (3)
O1S0.0429 (5)0.0092 (3)0.0182 (3)0.0007 (3)0.0141 (3)0.0006 (2)
O2S0.0489 (6)0.0129 (3)0.0184 (3)0.0012 (3)0.0167 (3)0.0014 (2)
O3S0.0476 (8)0.0107 (3)0.0248 (4)0.0001 (3)0.0180 (4)0.0007 (3)
O4S0.0573 (7)0.0103 (3)0.0220 (3)0.0004 (3)0.0200 (4)0.0019 (2)
N1S0.0403 (6)0.0094 (3)0.0165 (3)0.0018 (3)0.0133 (3)0.0009 (2)
N2S0.0335 (5)0.0096 (3)0.0165 (3)0.0010 (3)0.0105 (3)0.0019 (2)
N3S0.0382 (5)0.0098 (3)0.0166 (3)0.0008 (3)0.0130 (3)0.0001 (2)
N4S0.0507 (7)0.0125 (4)0.0167 (3)0.0009 (4)0.0149 (4)0.0014 (3)
C1S0.0538 (8)0.0109 (4)0.0187 (4)0.0020 (4)0.0183 (5)0.0018 (3)
C2S0.0386 (6)0.0098 (3)0.0173 (4)0.0009 (3)0.0138 (4)0.0020 (3)
C3S0.0712 (10)0.0101 (4)0.0205 (4)0.0018 (5)0.0246 (6)0.0016 (3)
C4S0.0733 (10)0.0103 (4)0.0201 (4)0.0016 (5)0.0253 (6)0.0010 (3)
C5S0.0365 (6)0.0097 (3)0.0166 (3)0.0006 (3)0.0120 (4)0.0020 (3)
C6S0.0553 (8)0.0096 (4)0.0191 (4)0.0016 (4)0.0189 (5)0.0015 (3)
C7S0.0314 (5)0.0096 (3)0.0150 (3)0.0005 (3)0.0094 (3)0.0014 (3)
C8S0.0325 (5)0.0106 (3)0.0156 (3)0.0000 (3)0.0098 (3)0.0009 (3)
C9S0.0357 (5)0.0097 (3)0.0153 (3)0.0007 (3)0.0114 (3)0.0008 (3)
C10S0.0376 (6)0.0100 (3)0.0162 (3)0.0000 (3)0.0117 (4)0.0013 (3)
C11S0.0375 (6)0.0098 (3)0.0157 (3)0.0014 (3)0.0117 (4)0.0014 (3)
C12S0.0527 (8)0.0094 (4)0.0219 (4)0.0018 (4)0.0190 (5)0.0021 (3)
C13S0.0612 (9)0.0111 (4)0.0250 (5)0.0022 (5)0.0222 (6)0.0002 (3)
C14S0.0540 (8)0.0125 (4)0.0203 (4)0.0024 (4)0.0184 (5)0.0006 (3)
C15S0.0388 (6)0.0121 (4)0.0179 (4)0.0020 (4)0.0131 (4)0.0009 (3)
C16S0.0330 (5)0.0100 (3)0.0157 (3)0.0013 (3)0.0097 (3)0.0013 (3)
C17S0.0356 (5)0.0106 (3)0.0162 (3)0.0009 (3)0.0113 (4)0.0004 (3)
C18S0.0335 (5)0.0125 (4)0.0162 (3)0.0018 (3)0.0099 (3)0.0008 (3)
C19S0.0351 (6)0.0132 (4)0.0185 (4)0.0009 (4)0.0099 (4)0.0020 (3)
C20S0.0392 (7)0.0167 (4)0.0240 (5)0.0001 (4)0.0102 (4)0.0064 (4)
C21S0.0408 (7)0.0234 (5)0.0205 (4)0.0022 (5)0.0109 (4)0.0068 (4)
C22S0.0390 (6)0.0248 (5)0.0177 (4)0.0021 (4)0.0122 (4)0.0021 (4)
C23S0.0363 (6)0.0172 (4)0.0173 (4)0.0020 (4)0.0118 (4)0.0002 (3)
C24S0.0394 (7)0.0112 (4)0.0314 (5)0.0012 (4)0.0109 (5)0.0019 (4)
C25S0.0454 (8)0.0217 (6)0.0326 (6)0.0024 (5)0.0149 (6)0.0078 (5)
C26S0.0411 (6)0.0118 (4)0.0178 (4)0.0001 (4)0.0145 (4)0.0019 (3)
Geometric parameters (Å, º) top
O1—C81.2658 (12)O31S—C38S1.265 (3)
O2—C171.2403 (13)O32S—C47S1.238 (4)
O3—C191.3748 (14)O33S—C49S1.376 (4)
O3—C241.4344 (14)O33S—C54S1.431 (4)
O4—C261.2451 (13)O34S—C56S1.244 (4)
N1—N21.3062 (12)N31S—N32S1.311 (4)
N1—C51.4026 (12)N31S—C35S1.405 (3)
N1—H10.8800N31S—H31S0.8800
N2—C71.3393 (12)N32S—C37S1.341 (3)
N3—C171.3579 (13)N33S—C47S1.360 (4)
N3—C181.4027 (12)N33S—C48S1.402 (3)
N3—H30.8800N33S—H33S0.8800
N4—C261.3478 (14)N34S—C56S1.349 (4)
N4—H4A0.8800N34S—H34C0.8800
N4—H4B0.8800N34S—H34D0.8800
C1—C61.3965 (14)C31S—C36S1.397 (4)
C1—C21.3997 (14)C31S—C32S1.405 (4)
C1—H1A0.9500C31S—H31B0.9500
C2—C31.3965 (14)C32S—C33S1.398 (4)
C2—C261.5030 (13)C32S—C56S1.503 (3)
C3—C41.3882 (15)C33S—C34S1.391 (4)
C3—H3A0.9500C33S—H33B0.9500
C4—C51.3938 (14)C34S—C35S1.396 (4)
C4—H40.9500C34S—H34S0.9500
C5—C61.3998 (14)C35S—C36S1.402 (4)
C6—H60.9500C36S—H36S0.9500
C7—C161.4564 (13)C37S—C46S1.456 (3)
C7—C81.4640 (13)C37S—C38S1.464 (3)
C8—C91.4681 (13)C38S—C39S1.468 (3)
C9—C101.3659 (13)C39S—C40S1.366 (3)
C9—C171.5109 (13)C39S—C47S1.510 (3)
C10—C111.4326 (13)C40S—C41S1.434 (3)
C10—H100.9500C40S—H40S0.9500
C11—C161.4127 (13)C41S—C46S1.414 (3)
C11—C121.4160 (14)C41S—C42S1.417 (3)
C12—C131.3848 (15)C42S—C43S1.385 (4)
C12—H120.9500C42S—H42S0.9500
C13—C141.4089 (16)C43S—C44S1.408 (4)
C13—H130.9500C43S—H43S0.9500
C14—C151.3870 (15)C44S—C45S1.387 (4)
C14—H140.9500C44S—H44S0.9500
C15—C161.4089 (13)C45S—C46S1.410 (3)
C15—H150.9500C45S—H45S0.9500
C18—C231.3962 (14)C48S—C53S1.397 (4)
C18—C191.4191 (15)C48S—C49S1.418 (3)
C19—C201.3919 (15)C49S—C50S1.391 (4)
C20—C211.4015 (18)C50S—C51S1.402 (4)
C20—H200.9500C50S—H50S0.9500
C21—C221.3885 (19)C51S—C52S1.387 (4)
C21—H210.9500C51S—H51S0.9500
C22—C231.4043 (15)C52S—C53S1.403 (4)
C22—H220.9500C52S—H52S0.9500
C23—H230.9500C53S—H53S0.9500
C24—C251.526 (2)C54S—C55S1.524 (5)
C24—H24A0.9900C54S—H54C0.9900
C24—H24B0.9900C54S—H54D0.9900
C25—H25A0.9800C55S—H55D0.9800
C25—H25B0.9800C55S—H55E0.9800
C25—H25C0.9800C55S—H55F0.9800
O31—C381.2656 (12)O1S—C8S1.265 (3)
O32—C471.2380 (13)O2S—C17S1.241 (4)
O33—C491.3795 (17)O3S—C19S1.378 (3)
O33—C541.4299 (16)O3S—C24S1.433 (4)
O34—C561.2436 (13)O4S—C26S1.245 (4)
N31—N321.3098 (12)N1S—N2S1.306 (4)
N31—C351.3990 (12)N1S—C5S1.402 (3)
N31—H310.8800N1S—H1S0.8800
N32—C371.3374 (12)N2S—C7S1.340 (3)
N33—C471.3585 (14)N3S—C17S1.361 (4)
N33—C481.4053 (13)N3S—C18S1.403 (3)
N33—H330.8800N3S—H3S0.8800
N34—C561.3478 (13)N4S—C26S1.348 (4)
N34—H34A0.8800N4S—H4S10.8800
N34—H34B0.8800N4S—H4S20.8800
C31—C361.3955 (14)C1S—C6S1.397 (4)
C31—C321.4027 (14)C1S—C2S1.403 (4)
C31—H31A0.9500C1S—H1S10.9500
C32—C331.4011 (14)C2S—C3S1.399 (4)
C32—C561.5021 (13)C2S—C26S1.503 (3)
C33—C341.3875 (14)C3S—C4S1.388 (4)
C33—H33A0.9500C3S—H3S10.9500
C34—C351.3993 (14)C4S—C5S1.398 (4)
C34—H340.9500C4S—H4S0.9500
C35—C361.4026 (14)C5S—C6S1.401 (4)
C36—H360.9500C6S—H6S0.9500
C37—C461.4570 (13)C7S—C16S1.456 (3)
C37—C381.4647 (13)C7S—C8S1.465 (3)
C38—C391.4661 (13)C8S—C9S1.467 (3)
C39—C401.3686 (13)C9S—C10S1.368 (3)
C39—C471.5081 (14)C9S—C17S1.511 (3)
C40—C411.4314 (13)C10S—C11S1.432 (3)
C40—H400.9500C10S—H10S0.9500
C41—C461.4156 (13)C11S—C16S1.414 (3)
C41—C421.4175 (14)C11S—C12S1.417 (3)
C42—C431.3864 (15)C12S—C13S1.385 (4)
C42—H420.9500C12S—H12S0.9500
C43—C441.4059 (15)C13S—C14S1.409 (4)
C43—H430.9500C13S—H13S0.9500
C44—C451.3872 (14)C14S—C15S1.387 (4)
C44—H440.9500C14S—H14S0.9500
C45—C461.4088 (14)C15S—C16S1.410 (3)
C45—H450.9500C15S—H15S0.9500
C48—C531.3978 (16)C18S—C23S1.398 (4)
C48—C491.4137 (16)C18S—C19S1.415 (3)
C49—C501.3909 (17)C19S—C20S1.393 (4)
C50—C511.401 (2)C20S—C21S1.403 (4)
C50—H500.9500C20S—H20S0.9500
C51—C521.387 (2)C21S—C22S1.388 (4)
C51—H510.9500C21S—H21S0.9500
C52—C531.4020 (16)C22S—C23S1.403 (4)
C52—H520.9500C22S—H22S0.9500
C53—H530.9500C23S—H23S0.9500
C54—C551.518 (3)C24S—C25S1.522 (5)
C54—H54A0.9900C24S—H24C0.9900
C54—H54B0.9900C24S—H24D0.9900
C55—H55A0.9800C25S—H25D0.9800
C55—H55B0.9800C25S—H25E0.9800
C55—H55C0.9800C25S—H25F0.9800
C19—O3—C24118.72 (10)C47S—N33S—H33S115.4
N2—N1—C5120.89 (9)C48S—N33S—H33S115.4
N2—N1—H1119.6C56S—N34S—H34C120.0
C5—N1—H1119.6C56S—N34S—H34D120.0
N1—N2—C7119.58 (9)H34C—N34S—H34D120.0
C17—N3—C18129.24 (9)C36S—C31S—C32S120.3 (3)
C17—N3—H3115.4C36S—C31S—H31B119.8
C18—N3—H3115.4C32S—C31S—H31B119.8
C26—N4—H4A120.0C33S—C32S—C31S118.6 (3)
C26—N4—H4B120.0C33S—C32S—C56S117.5 (3)
H4A—N4—H4B120.0C31S—C32S—C56S123.6 (3)
C6—C1—C2120.63 (9)C34S—C33S—C32S121.2 (3)
C6—C1—H1A119.7C34S—C33S—H33B119.4
C2—C1—H1A119.7C32S—C33S—H33B119.4
C3—C2—C1118.84 (9)C33S—C34S—C35S119.2 (3)
C3—C2—C26117.21 (9)C33S—C34S—H34S120.4
C1—C2—C26123.95 (9)C35S—C34S—H34S120.4
C4—C3—C2121.23 (10)C34S—C35S—C36S120.4 (3)
C4—C3—H3A119.4C34S—C35S—N31S117.3 (3)
C2—C3—H3A119.4C36S—C35S—N31S122.2 (3)
C3—C4—C5119.44 (10)C31S—C36S—C35S119.3 (3)
C3—C4—H4120.3C31S—C36S—H36S120.3
C5—C4—H4120.3C35S—C36S—H36S120.3
C4—C5—C6120.43 (9)N32S—C37S—C46S115.9 (3)
C4—C5—N1117.18 (9)N32S—C37S—C38S122.7 (3)
C6—C5—N1122.39 (9)C46S—C37S—C38S120.9 (2)
C1—C6—C5119.42 (9)O31S—C38S—C37S120.0 (3)
C1—C6—H6120.3O31S—C38S—C39S122.5 (3)
C5—C6—H6120.3C37S—C38S—C39S117.5 (2)
N2—C7—C16115.81 (8)C40S—C39S—C38S119.6 (3)
N2—C7—C8123.17 (9)C40S—C39S—C47S117.1 (3)
C16—C7—C8120.94 (8)C38S—C39S—C47S123.3 (3)
O1—C8—C7119.82 (8)C39S—C40S—C41S123.8 (3)
O1—C8—C9122.50 (9)C39S—C40S—H40S118.1
C7—C8—C9117.67 (8)C41S—C40S—H40S118.1
C10—C9—C8119.12 (9)C46S—C41S—C42S120.0 (3)
C10—C9—C17117.21 (8)C46S—C41S—C40S119.4 (3)
C8—C9—C17123.67 (8)C42S—C41S—C40S120.5 (3)
C9—C10—C11124.15 (9)C43S—C42S—C41S120.0 (3)
C9—C10—H10117.9C43S—C42S—H42S120.0
C11—C10—H10117.9C41S—C42S—H42S120.0
C16—C11—C12120.05 (9)C42S—C43S—C44S119.8 (3)
C16—C11—C10119.46 (9)C42S—C43S—H43S120.1
C12—C11—C10120.49 (9)C44S—C43S—H43S120.1
C13—C12—C11119.90 (10)C45S—C44S—C43S121.0 (3)
C13—C12—H12120.0C45S—C44S—H44S119.5
C11—C12—H12120.0C43S—C44S—H44S119.5
C12—C13—C14119.92 (10)C44S—C45S—C46S120.0 (3)
C12—C13—H13120.0C44S—C45S—H45S120.0
C14—C13—H13120.0C46S—C45S—H45S120.0
C15—C14—C13120.83 (10)C45S—C46S—C41S119.2 (3)
C15—C14—H14119.6C45S—C46S—C37S122.0 (3)
C13—C14—H14119.6C41S—C46S—C37S118.8 (2)
C14—C15—C16120.01 (9)O32S—C47S—N33S124.8 (4)
C14—C15—H15120.0O32S—C47S—C39S121.1 (3)
C16—C15—H15120.0N33S—C47S—C39S113.8 (3)
C15—C16—C11119.26 (9)C53S—C48S—N33S125.4 (3)
C15—C16—C7122.15 (9)C53S—C48S—C49S119.6 (3)
C11—C16—C7118.59 (8)N33S—C48S—C49S115.0 (3)
O2—C17—N3124.47 (9)O33S—C49S—C50S125.3 (3)
O2—C17—C9121.12 (9)O33S—C49S—C48S114.0 (3)
N3—C17—C9114.40 (8)C50S—C49S—C48S120.6 (3)
C23—C18—N3125.69 (10)C49S—C50S—C51S119.2 (3)
C23—C18—C19119.39 (9)C49S—C50S—H50S120.4
N3—C18—C19114.91 (9)C51S—C50S—H50S120.4
O3—C19—C20125.29 (11)C52S—C51S—C50S120.4 (3)
O3—C19—C18114.10 (9)C52S—C51S—H51S119.8
C20—C19—C18120.61 (10)C50S—C51S—H51S119.8
C19—C20—C21119.31 (11)C51S—C52S—C53S120.7 (3)
C19—C20—H20120.3C51S—C52S—H52S119.6
C21—C20—H20120.3C53S—C52S—H52S119.6
C22—C21—C20120.47 (10)C48S—C53S—C52S119.3 (3)
C22—C21—H21119.8C48S—C53S—H53S120.4
C20—C21—H21119.8C52S—C53S—H53S120.4
C21—C22—C23120.56 (11)O33S—C54S—C55S106.5 (4)
C21—C22—H22119.7O33S—C54S—H54C110.4
C23—C22—H22119.7C55S—C54S—H54C110.4
C18—C23—C22119.64 (11)O33S—C54S—H54D110.4
C18—C23—H23120.2C55S—C54S—H54D110.4
C22—C23—H23120.2H54C—C54S—H54D108.6
O3—C24—C25106.18 (11)C54S—C55S—H55D109.5
O3—C24—H24A110.5C54S—C55S—H55E109.5
C25—C24—H24A110.5H55D—C55S—H55E109.5
O3—C24—H24B110.5C54S—C55S—H55F109.5
C25—C24—H24B110.5H55D—C55S—H55F109.5
H24A—C24—H24B108.7H55E—C55S—H55F109.5
O4—C26—N4121.86 (9)O34S—C56S—N34S121.6 (4)
O4—C26—C2119.89 (9)O34S—C56S—C32S120.1 (3)
N4—C26—C2118.23 (9)N34S—C56S—C32S118.3 (4)
C49—O33—C54117.88 (11)C19S—O3S—C24S118.1 (4)
N32—N31—C35121.23 (9)N2S—N1S—C5S121.3 (4)
N32—N31—H31119.4N2S—N1S—H1S119.3
C35—N31—H31119.4C5S—N1S—H1S119.3
N31—N32—C37119.41 (9)N1S—N2S—C7S119.7 (4)
C47—N33—C48129.20 (9)C17S—N3S—C18S129.0 (4)
C47—N33—H33115.4C17S—N3S—H3S115.5
C48—N33—H33115.4C18S—N3S—H3S115.5
C56—N34—H34A120.0C26S—N4S—H4S1120.0
C56—N34—H34B120.0C26S—N4S—H4S2120.0
H34A—N34—H34B120.0H4S1—N4S—H4S2120.0
C36—C31—C32120.74 (9)C6S—C1S—C2S120.7 (3)
C36—C31—H31A119.6C6S—C1S—H1S1119.7
C32—C31—H31A119.6C2S—C1S—H1S1119.7
C33—C32—C31119.00 (9)C3S—C2S—C1S118.6 (3)
C33—C32—C56117.08 (9)C3S—C2S—C26S117.3 (3)
C31—C32—C56123.89 (9)C1S—C2S—C26S124.0 (3)
C34—C33—C32120.95 (10)C4S—C3S—C2S121.5 (3)
C34—C33—H33A119.5C4S—C3S—H3S1119.3
C32—C33—H33A119.5C2S—C3S—H3S1119.3
C33—C34—C35119.52 (10)C3S—C4S—C5S119.4 (3)
C33—C34—H34120.2C3S—C4S—H4S120.3
C35—C34—H34120.2C5S—C4S—H4S120.3
N31—C35—C34117.11 (9)C4S—C5S—C6S120.3 (3)
N31—C35—C36122.34 (9)C4S—C5S—N1S117.0 (3)
C34—C35—C36120.54 (9)C6S—C5S—N1S122.7 (3)
C31—C36—C35119.23 (9)C1S—C6S—C5S119.6 (3)
C31—C36—H36120.4C1S—C6S—H6S120.2
C35—C36—H36120.4C5S—C6S—H6S120.2
N32—C37—C46115.85 (8)N2S—C7S—C16S116.0 (3)
N32—C37—C38123.30 (9)N2S—C7S—C8S123.1 (3)
C46—C37—C38120.82 (8)C16S—C7S—C8S120.9 (2)
O31—C38—C37120.20 (9)O1S—C8S—C7S119.9 (3)
O31—C38—C39122.04 (9)O1S—C8S—C9S122.5 (3)
C37—C38—C39117.76 (8)C7S—C8S—C9S117.6 (2)
C40—C39—C38119.10 (8)C10S—C9S—C8S119.3 (3)
C40—C39—C47116.96 (8)C10S—C9S—C17S116.8 (3)
C38—C39—C47123.93 (9)C8S—C9S—C17S123.8 (3)
C39—C40—C41124.06 (9)C9S—C10S—C11S123.9 (3)
C39—C40—H40118.0C9S—C10S—H10S118.1
C41—C40—H40118.0C11S—C10S—H10S118.1
C46—C41—C42119.96 (9)C16S—C11S—C12S119.9 (3)
C46—C41—C40119.42 (9)C16S—C11S—C10S119.5 (3)
C42—C41—C40120.60 (9)C12S—C11S—C10S120.6 (3)
C43—C42—C41119.77 (9)C13S—C12S—C11S119.8 (3)
C43—C42—H42120.1C13S—C12S—H12S120.1
C41—C42—H42120.1C11S—C12S—H12S120.1
C42—C43—C44119.99 (10)C12S—C13S—C14S119.7 (3)
C42—C43—H43120.0C12S—C13S—H13S120.1
C44—C43—H43120.0C14S—C13S—H13S120.1
C45—C44—C43121.04 (9)C15S—C14S—C13S121.0 (3)
C45—C44—H44119.5C15S—C14S—H14S119.5
C43—C44—H44119.5C13S—C14S—H14S119.5
C44—C45—C46119.85 (9)C14S—C15S—C16S120.0 (3)
C44—C45—H45120.1C14S—C15S—H15S120.0
C46—C45—H45120.1C16S—C15S—H15S120.0
C45—C46—C41119.32 (9)C15S—C16S—C11S119.1 (3)
C45—C46—C37122.18 (8)C15S—C16S—C7S122.1 (3)
C41—C46—C37118.50 (8)C11S—C16S—C7S118.7 (2)
O32—C47—N33124.41 (10)O2S—C17S—N3S124.5 (4)
O32—C47—C39121.03 (10)O2S—C17S—C9S120.8 (4)
N33—C47—C39114.56 (9)N3S—C17S—C9S113.9 (4)
C53—C48—N33125.34 (10)C23S—C18S—N3S125.1 (3)
C53—C48—C49119.63 (10)C23S—C18S—C19S119.7 (3)
N33—C48—C49115.02 (10)N3S—C18S—C19S115.2 (3)
O33—C49—C50124.90 (12)O3S—C19S—C20S125.0 (3)
O33—C49—C48114.45 (10)O3S—C19S—C18S114.4 (3)
C50—C49—C48120.65 (13)C20S—C19S—C18S120.6 (3)
C49—C50—C51119.16 (14)C19S—C20S—C21S119.1 (3)
C49—C50—H50120.4C19S—C20S—H20S120.5
C51—C50—H50120.4C21S—C20S—H20S120.5
C52—C51—C50120.54 (12)C22S—C21S—C20S120.3 (3)
C52—C51—H51119.7C22S—C21S—H21S119.8
C50—C51—H51119.7C20S—C21S—H21S119.8
C51—C52—C53120.68 (13)C21S—C22S—C23S120.7 (3)
C51—C52—H52119.7C21S—C22S—H22S119.7
C53—C52—H52119.7C23S—C22S—H22S119.7
C48—C53—C52119.33 (13)C18S—C23S—C22S119.3 (3)
C48—C53—H53120.3C18S—C23S—H23S120.4
C52—C53—H53120.3C22S—C23S—H23S120.4
O33—C54—C55106.93 (13)O3S—C24S—C25S106.7 (4)
O33—C54—H54A110.3O3S—C24S—H24C110.4
C55—C54—H54A110.3C25S—C24S—H24C110.4
O33—C54—H54B110.3O3S—C24S—H24D110.4
C55—C54—H54B110.3C25S—C24S—H24D110.4
H54A—C54—H54B108.6H24C—C24S—H24D108.6
O34—C56—N34122.12 (9)C24S—C25S—H25D109.5
O34—C56—C32119.80 (9)C24S—C25S—H25E109.5
N34—C56—C32118.08 (9)H25D—C25S—H25E109.5
C49S—O33S—C54S118.6 (5)C24S—C25S—H25F109.5
N32S—N31S—C35S120.1 (4)H25D—C25S—H25F109.5
N32S—N31S—H31S120.0H25E—C25S—H25F109.5
C35S—N31S—H31S120.0O4S—C26S—N4S121.9 (4)
N31S—N32S—C37S119.3 (4)O4S—C26S—C2S119.9 (4)
C47S—N33S—C48S129.2 (4)N4S—C26S—C2S118.3 (4)
(model2) top
Crystal data top
C26H22N4O4F(000) = 3808
Mr = 454.48Dx = 1.435 Mg m3
Monoclinic, P21/aSynchrotron radiation, λ = 0.70826 Å
Hall symbol: -P 2yabCell parameters from 49256 reflections
a = 14.4270 (4) Åθ = 1.5–41.1°
b = 24.7749 (3) ŵ = 0.10 mm1
c = 25.0108 (6) ÅT = 100 K
β = 109.786 (2)°Prism, red
V = 8411.8 (3) Å30.30 × 0.15 × 0.15 mm
Z = 16
Data collection top
KM6 SNBL, Onyx CCD
diffractometer
55249 independent reflections
Radiation source: synchrotron28314 reflections with I > 2σ(I)
Synchrotron monochromatorRint = 0.085
Detector resolution: 8.2896 pixels mm-1θmax = 41.1°, θmin = 1.7°
ω scansh = 2626
Absorption correction: multi-scan
(Agilent Technologies, 2012)
k = 4545
Tmin = 0.641, Tmax = 1.000l = 4645
405722 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.186Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.589H-atom parameters constrained
S = 2.03 w = 1/[σ2(Fo2) + (0.2P)2]
where P = (Fo2 + 2Fc2)/3
55249 reflections(Δ/σ)max = 0.006
1435 parametersΔρmax = 1.20 e Å3
1320 restraintsΔρmin = 1.90 e Å3
Crystal data top
C26H22N4O4V = 8411.8 (3) Å3
Mr = 454.48Z = 16
Monoclinic, P21/aSynchrotron radiation, λ = 0.70826 Å
a = 14.4270 (4) ŵ = 0.10 mm1
b = 24.7749 (3) ÅT = 100 K
c = 25.0108 (6) Å0.30 × 0.15 × 0.15 mm
β = 109.786 (2)°
Data collection top
KM6 SNBL, Onyx CCD
diffractometer
55249 independent reflections
Absorption correction: multi-scan
(Agilent Technologies, 2012)
28314 reflections with I > 2σ(I)
Tmin = 0.641, Tmax = 1.000Rint = 0.085
405722 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.1861320 restraints
wR(F2) = 0.589H-atom parameters constrained
S = 2.03Δρmax = 1.20 e Å3
55249 reflectionsΔρmin = 1.90 e Å3
1435 parameters
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)
O5010.00047 (13)0.20184 (5)0.34454 (6)0.0288 (3)
O5020.03993 (14)0.30260 (5)0.47087 (5)0.0339 (4)
O5030.00806 (13)0.11380 (5)0.43768 (6)0.0321 (3)
O5040.01668 (13)0.00840 (5)0.07280 (6)0.0308 (3)
N5010.01260 (16)0.19517 (5)0.24595 (7)0.0310 (4)
H5010.00860.17930.27660.037*
N5020.01921 (12)0.24785 (5)0.24483 (6)0.0223 (3)
N5030.01549 (13)0.21588 (5)0.44545 (5)0.0230 (3)
H5030.00430.19730.41820.028*
N5040.01234 (15)0.07725 (6)0.00945 (6)0.0297 (4)
H50A0.01440.05530.01860.036*
H50B0.02100.11210.00310.036*
C5010.01923 (16)0.15245 (6)0.10485 (7)0.0260 (4)
H50C0.02620.16750.07150.031*
C5020.00656 (17)0.09663 (6)0.10835 (7)0.0276 (4)
C5030.0033 (3)0.07517 (7)0.15779 (9)0.0518 (8)
H50D0.01110.03730.16060.062*
C5040.0018 (3)0.10834 (7)0.20289 (10)0.0547 (9)
H5040.00990.09340.23600.066*
C5050.01181 (18)0.16368 (6)0.19922 (7)0.0291 (4)
C5060.02168 (17)0.18619 (6)0.15008 (7)0.0269 (4)
H5060.03000.22400.14750.032*
C5070.01467 (13)0.27680 (5)0.28911 (6)0.0195 (3)
C5080.00095 (14)0.25265 (6)0.33938 (6)0.0200 (3)
C5090.01096 (14)0.28915 (5)0.38278 (6)0.0212 (3)
C5100.01100 (16)0.34369 (6)0.37408 (6)0.0250 (4)
H5100.02180.36670.40170.030*
C5110.00431 (16)0.36820 (6)0.32581 (6)0.0239 (3)
C5120.00450 (19)0.42497 (6)0.32043 (7)0.0315 (5)
H5120.00850.44720.34800.038*
C5130.0237 (2)0.44814 (7)0.27485 (8)0.0371 (5)
H5130.02400.48630.27120.044*
C5140.04280 (19)0.41506 (6)0.23381 (7)0.0328 (5)
H5140.05740.43120.20310.039*
C5150.04053 (16)0.35935 (6)0.23767 (6)0.0241 (3)
H5150.05270.33750.20950.029*
C5160.02011 (14)0.33500 (5)0.28359 (6)0.0206 (3)
C5170.02403 (15)0.27016 (6)0.43712 (6)0.0230 (3)
C5180.02198 (14)0.18517 (6)0.49119 (6)0.0227 (3)
C5190.00953 (16)0.12868 (6)0.48656 (7)0.0272 (4)
C5200.01625 (18)0.09369 (8)0.52840 (8)0.0323 (4)
H5200.00840.05590.52490.039*
C5210.03463 (17)0.11452 (8)0.57590 (8)0.0338 (5)
H5210.03930.09070.60470.041*
C5220.04614 (17)0.16983 (8)0.58127 (8)0.0320 (4)
H5220.05850.18360.61370.038*
C5230.03957 (15)0.20548 (7)0.53895 (7)0.0260 (3)
H5230.04710.24320.54280.031*
C5240.0051 (2)0.05737 (7)0.42420 (10)0.0361 (5)
H52A0.05640.04080.42580.043*
H52B0.06200.03840.45140.043*
C5250.0092 (2)0.05394 (9)0.36408 (10)0.0411 (5)
H52C0.04820.07240.33760.062*
H52D0.00860.01600.35300.062*
H52E0.06960.07120.36300.062*
C5260.00408 (16)0.05755 (6)0.06200 (7)0.0262 (4)
O8010.00656 (12)0.29823 (5)0.84542 (5)0.0262 (3)
O8020.03166 (15)0.19751 (5)0.97227 (6)0.0360 (4)
O8030.01218 (13)0.38714 (5)0.93935 (6)0.0310 (3)
O8040.01295 (13)0.49126 (5)0.57190 (6)0.0293 (3)
N8010.01584 (16)0.30483 (5)0.74619 (6)0.0301 (4)
H8010.01350.32090.77710.036*
N8020.02292 (12)0.25215 (5)0.74519 (6)0.0216 (3)
N8030.01068 (13)0.28445 (5)0.94622 (6)0.0224 (3)
H8030.00040.30320.91910.027*
N8040.01510 (14)0.42253 (6)0.50835 (6)0.0275 (3)
H80A0.01730.44460.48040.033*
H80B0.02340.38760.50190.033*
C8010.01688 (15)0.34720 (6)0.60391 (6)0.0233 (3)
H80C0.02310.33220.57040.028*
C8020.00342 (16)0.40291 (6)0.60721 (6)0.0244 (4)
C8030.0066 (2)0.42436 (7)0.65670 (8)0.0443 (7)
H80D0.01560.46210.65930.053*
C8040.0036 (3)0.39125 (7)0.70207 (9)0.0493 (8)
H8040.01210.40620.73510.059*
C8050.01191 (17)0.33599 (6)0.69878 (7)0.0267 (4)
C8060.02118 (16)0.31355 (6)0.64951 (7)0.0251 (4)
H8060.03030.27580.64710.030*
C8070.01921 (13)0.22333 (5)0.78959 (6)0.0193 (3)
C8080.00606 (14)0.24756 (6)0.84000 (6)0.0200 (3)
C8090.00466 (15)0.21115 (6)0.88376 (6)0.0214 (3)
C8100.00415 (17)0.15664 (6)0.87545 (7)0.0262 (4)
H8100.01350.13370.90360.031*
C8110.00971 (16)0.13206 (6)0.82677 (7)0.0244 (3)
C8120.0099 (2)0.07521 (6)0.82161 (8)0.0351 (5)
H8120.00170.05310.84970.042*
C8130.0271 (2)0.05190 (7)0.77539 (9)0.0407 (6)
H8130.02730.01370.77180.049*
C8140.0442 (2)0.08489 (7)0.73369 (8)0.0348 (5)
H8140.05700.06870.70250.042*
C8150.04241 (16)0.14058 (6)0.73758 (7)0.0249 (3)
H8150.05340.16230.70900.030*
C8160.02417 (14)0.16507 (5)0.78410 (6)0.0212 (3)
C8170.01813 (16)0.23027 (6)0.93794 (7)0.0241 (3)
C8180.01809 (14)0.31490 (6)0.99199 (6)0.0223 (3)
C8190.00598 (16)0.37135 (6)0.98783 (7)0.0254 (3)
C8200.01353 (18)0.40595 (8)1.02979 (8)0.0316 (4)
H8200.00610.44381.02650.038*
C8210.03219 (17)0.38465 (8)1.07689 (8)0.0332 (4)
H8210.03720.40821.10580.040*
C8220.04355 (17)0.32919 (8)1.08187 (7)0.0312 (4)
H8220.05620.31511.11410.037*
C8230.03637 (15)0.29399 (7)1.03931 (7)0.0258 (3)
H8230.04390.25621.04270.031*
C8240.0095 (2)0.44362 (7)0.92655 (10)0.0367 (5)
H82A0.06710.46220.95360.044*
H82B0.05130.46020.92920.044*
C8250.0115 (2)0.44837 (9)0.86610 (11)0.0406 (5)
H82C0.01180.48660.85600.061*
H82D0.04690.43080.83970.061*
H82E0.07090.43080.86380.061*
C8260.00085 (15)0.44209 (6)0.56093 (6)0.0233 (3)
O6010.2425 (2)0.78076 (7)0.09671 (9)0.0288 (4)0.6478 (7)
O6020.30014 (18)0.88204 (8)0.21789 (8)0.0279 (4)0.6478 (7)
O6030.2450 (3)0.69362 (9)0.18827 (14)0.0416 (8)0.6478 (7)
O6040.2349 (2)0.58631 (7)0.17641 (9)0.0369 (5)0.6478 (7)
N6010.2255 (2)0.77357 (8)0.00048 (9)0.0231 (4)0.6478 (7)
H6010.22430.75780.03130.028*0.6478 (7)
N6020.2242 (2)0.82623 (8)0.00306 (9)0.0258 (4)0.6478 (7)
N6030.2716 (2)0.79541 (8)0.19431 (9)0.0269 (4)0.6478 (7)
H6030.26150.77650.16700.032*0.6478 (7)
N6040.2670 (2)0.65520 (10)0.23954 (9)0.0330 (5)0.6478 (7)
H60A0.27440.63300.26810.040*0.6478 (7)
H60B0.27400.69020.24560.040*0.6478 (7)
C6010.2318 (3)0.73059 (9)0.14385 (10)0.0354 (7)0.6478 (7)
H60C0.23100.74580.17860.042*0.6478 (7)
C6020.2388 (2)0.67457 (8)0.13918 (8)0.0248 (5)0.6478 (7)
C6030.2391 (3)0.65302 (9)0.08779 (9)0.0294 (5)0.6478 (7)
H60D0.24210.61500.08380.035*0.6478 (7)
C6040.2352 (3)0.68625 (8)0.04218 (10)0.0297 (6)0.6478 (7)
H6040.23690.67100.00770.036*0.6478 (7)
C6050.2288 (2)0.74197 (8)0.04748 (9)0.0238 (4)0.6478 (7)
C6060.2258 (3)0.76439 (9)0.09820 (10)0.0342 (6)0.6478 (7)
H6060.21970.80230.10150.041*0.6478 (7)
C6070.2328 (3)0.85570 (8)0.03999 (10)0.0259 (5)0.6478 (7)
C6080.2451 (3)0.83183 (8)0.09087 (10)0.0263 (5)0.6478 (7)
C6090.2666 (2)0.86831 (8)0.13131 (10)0.0250 (4)0.6478 (7)
C6100.2669 (2)0.92280 (8)0.12230 (9)0.0225 (4)0.6478 (7)
H6100.27810.94590.14980.027*0.6478 (7)
C6110.2516 (2)0.94723 (8)0.07423 (10)0.0233 (4)0.6478 (7)
C6120.2527 (3)1.00402 (9)0.06829 (11)0.0288 (5)0.6478 (7)
H6120.26351.02640.09650.035*0.6478 (7)
C6130.2378 (3)1.02704 (9)0.02137 (12)0.0329 (6)0.6478 (7)
H6130.24141.06510.01650.039*0.6478 (7)
C6140.2174 (3)0.99387 (9)0.01918 (11)0.0313 (6)0.6478 (7)
H6140.20421.00990.05040.038*0.6478 (7)
C6150.2163 (3)0.93820 (9)0.01407 (10)0.0279 (5)0.6478 (7)
H6150.20370.91630.04210.033*0.6478 (7)
C6160.2338 (2)0.91395 (8)0.03271 (10)0.0249 (5)0.6478 (7)
C6170.2817 (2)0.84953 (8)0.18506 (9)0.0233 (5)0.6478 (7)
C6180.2751 (3)0.76540 (8)0.24123 (10)0.0292 (5)0.6478 (7)
C6190.2626 (3)0.70880 (9)0.23691 (12)0.0311 (6)0.6478 (7)
C6200.2656 (3)0.67448 (11)0.28012 (13)0.0389 (7)0.6478 (7)
H6200.25570.63680.27750.047*0.6478 (7)
C6210.2834 (3)0.69564 (12)0.32755 (13)0.0388 (7)0.6478 (7)
H6210.28770.67210.35660.047*0.6478 (7)
C6220.2948 (3)0.75102 (12)0.33253 (12)0.0347 (6)0.6478 (7)
H6220.30510.76510.36540.042*0.6478 (7)
C6230.2913 (3)0.78620 (10)0.28916 (11)0.0314 (6)0.6478 (7)
H6230.29980.82390.29250.038*0.6478 (7)
C6240.2403 (3)0.63711 (11)0.17674 (14)0.0387 (7)0.6478 (7)
H62A0.29800.61800.18050.046*0.6478 (7)
H62B0.17960.62090.20360.046*0.6478 (7)
C6250.2401 (4)0.63319 (15)0.11573 (16)0.0459 (8)0.6478 (7)
H62C0.30240.64720.08950.069*0.6478 (7)
H62D0.23240.59540.10650.069*0.6478 (7)
H62E0.18530.65450.11210.069*0.6478 (7)
C6260.2451 (3)0.63556 (9)0.18623 (9)0.0295 (5)0.6478 (7)
O7010.2522 (2)0.87757 (7)0.59248 (9)0.0345 (5)0.6478 (7)
O7020.2674 (2)0.77753 (8)0.72618 (8)0.0277 (4)0.6478 (7)
O7030.2386 (3)0.96780 (8)0.68722 (10)0.0449 (6)0.6478 (7)
O7040.2383 (2)1.06914 (8)0.32022 (9)0.0357 (5)0.6478 (7)
N7010.2464 (2)0.88284 (8)0.49277 (9)0.0266 (4)0.6478 (7)
H7010.25280.89880.52270.032*0.6478 (7)
N7020.2340 (2)0.83039 (8)0.49328 (9)0.0285 (5)0.6478 (7)
N7030.2557 (2)0.86454 (8)0.69678 (10)0.0312 (5)0.6478 (7)
H7030.25130.88310.66770.037*0.6478 (7)
N7040.2554 (3)1.00042 (10)0.25782 (10)0.0320 (5)0.6478 (7)
H70A0.25371.02260.23070.038*0.6478 (7)
H70B0.26210.96550.25130.038*0.6478 (7)
C7010.2322 (3)0.92545 (9)0.35340 (11)0.0324 (6)0.6478 (7)
H70C0.22100.91050.32120.039*0.6478 (7)
C7020.2508 (3)0.98096 (8)0.35484 (9)0.0271 (5)0.6478 (7)
C7030.2676 (3)1.00218 (9)0.40256 (10)0.0290 (5)0.6478 (7)
H70D0.27941.03980.40420.035*0.6478 (7)
C7040.2674 (3)0.96907 (9)0.44780 (10)0.0294 (5)0.6478 (7)
H7040.27930.98400.47990.035*0.6478 (7)
C7050.2495 (2)0.91387 (8)0.44540 (10)0.0254 (5)0.6478 (7)
C7060.2300 (3)0.89205 (9)0.39863 (11)0.0324 (6)0.6478 (7)
H7060.21540.85470.39780.039*0.6478 (7)
C7070.2325 (3)0.80198 (8)0.53916 (10)0.0288 (5)0.6478 (7)
C7080.2432 (3)0.82660 (8)0.59013 (10)0.0292 (5)0.6478 (7)
C7090.2484 (3)0.79063 (8)0.63556 (9)0.0272 (5)0.6478 (7)
C7100.2459 (2)0.73604 (8)0.62779 (9)0.0237 (4)0.6478 (7)
H7100.25370.71320.65650.028*0.6478 (7)
C7110.2323 (2)0.71111 (8)0.57954 (9)0.0215 (4)0.6478 (7)
C7120.2283 (2)0.65430 (8)0.57557 (10)0.0251 (5)0.6478 (7)
H7120.23830.63220.60420.030*0.6478 (7)
C7130.2098 (3)0.63075 (9)0.52974 (11)0.0258 (5)0.6478 (7)
H7130.20760.59260.52690.031*0.6478 (7)
C7140.1942 (3)0.66366 (9)0.48758 (11)0.0270 (5)0.6478 (7)
H7140.17930.64740.45710.032*0.6478 (7)
C7150.2005 (3)0.71936 (9)0.48999 (11)0.0267 (5)0.6478 (7)
H7150.19090.74100.46090.032*0.6478 (7)
C7160.2210 (2)0.74390 (8)0.53562 (9)0.0249 (5)0.6478 (7)
C7170.2545 (3)0.80984 (9)0.69131 (11)0.0257 (6)0.6478 (7)
C7180.2629 (3)0.89557 (9)0.74215 (10)0.0327 (6)0.6478 (7)
C7190.2554 (3)0.95207 (9)0.73610 (12)0.0382 (7)0.6478 (7)
C7200.2641 (3)0.98719 (11)0.77761 (14)0.0459 (8)0.6478 (7)
H7200.25801.02510.77380.055*0.6478 (7)
C7210.2821 (4)0.96594 (13)0.82511 (14)0.0500 (10)0.6478 (7)
H7210.28850.98970.85350.060*0.6478 (7)
C7220.2906 (3)0.91070 (12)0.83116 (12)0.0396 (7)0.6478 (7)
H7220.30260.89690.86370.048*0.6478 (7)
C7230.2816 (3)0.87497 (11)0.78966 (11)0.0345 (6)0.6478 (7)
H7230.28810.83720.79370.041*0.6478 (7)
C7240.2521 (3)1.02379 (12)0.67149 (15)0.0420 (8)0.6478 (7)
H72A0.19861.04580.69770.050*0.6478 (7)
H72B0.31591.03700.67310.050*0.6478 (7)
C7250.2501 (4)1.02772 (17)0.61112 (17)0.0511 (9)0.6478 (7)
H72C0.19351.00750.60840.077*0.6478 (7)
H72D0.24451.06570.60160.077*0.6478 (7)
H72E0.31101.01250.58460.077*0.6478 (7)
C7260.2478 (3)1.02002 (9)0.30961 (10)0.0297 (5)0.6478 (7)
O6S10.2609 (4)0.62219 (11)0.09002 (15)0.0288 (4)0.3522 (7)
O6S20.2713 (4)0.72237 (14)0.22530 (16)0.0279 (4)0.3522 (7)
O6S30.2464 (4)0.53166 (13)0.18550 (17)0.0416 (8)0.3522 (7)
O6S40.2441 (4)0.43026 (12)0.18128 (17)0.0369 (5)0.3522 (7)
N6S10.2527 (4)0.61665 (11)0.00870 (13)0.0231 (4)0.3522 (7)
H6S10.25940.60070.02120.028*0.3522 (7)
N6S20.2401 (4)0.66907 (11)0.00810 (13)0.0258 (4)0.3522 (7)
N6S30.2629 (4)0.63526 (12)0.19519 (16)0.0269 (4)0.3522 (7)
H6S30.25830.61670.16620.032*0.3522 (7)
N6S40.2575 (5)0.49919 (17)0.24290 (16)0.0330 (5)0.3522 (7)
H6S20.25350.47720.26960.040*0.3522 (7)
H6S40.26410.53410.24940.040*0.3522 (7)
C6S10.2368 (6)0.57368 (13)0.14767 (18)0.0354 (7)0.3522 (7)
H6S50.22430.58850.17960.042*0.3522 (7)
C6S20.2571 (4)0.51837 (12)0.14661 (14)0.0248 (5)0.3522 (7)
C6S30.2745 (5)0.49726 (13)0.09912 (16)0.0294 (5)0.3522 (7)
H6S60.28630.45970.09750.035*0.3522 (7)
C6S40.2749 (5)0.53036 (12)0.05407 (16)0.0297 (6)0.3522 (7)
H6S70.28820.51560.02240.036*0.3522 (7)
C6S50.2557 (4)0.58543 (12)0.05598 (15)0.0238 (4)0.3522 (7)
C6S60.2348 (5)0.60703 (13)0.10241 (17)0.0342 (6)0.3522 (7)
H6S80.21920.64420.10300.041*0.3522 (7)
C6S70.2386 (4)0.69764 (10)0.03762 (14)0.0259 (5)0.3522 (7)
C6S80.2499 (5)0.67299 (11)0.08849 (15)0.0263 (5)0.3522 (7)
C6S90.2543 (4)0.70897 (11)0.13406 (14)0.0250 (4)0.3522 (7)
C10S0.2500 (4)0.76365 (11)0.12702 (15)0.0225 (4)0.3522 (7)
H10S0.25580.78640.15630.027*0.3522 (7)
C11S0.2373 (4)0.78858 (11)0.07833 (16)0.0233 (4)0.3522 (7)
C12S0.2315 (5)0.84539 (12)0.07489 (19)0.0288 (5)0.3522 (7)
H12S0.24170.86750.10350.035*0.3522 (7)
C13S0.2108 (6)0.86888 (14)0.0298 (2)0.0329 (6)0.3522 (7)
H13S0.20770.90710.02720.039*0.3522 (7)
C14S0.1945 (5)0.83587 (14)0.0122 (2)0.0313 (6)0.3522 (7)
H14S0.17840.85200.04230.038*0.3522 (7)
C15S0.2017 (5)0.78018 (14)0.0100 (2)0.0279 (5)0.3522 (7)
H15S0.19100.75850.03860.033*0.3522 (7)
C16S0.2250 (4)0.75562 (10)0.03489 (15)0.0249 (5)0.3522 (7)
C17S0.2625 (8)0.68985 (13)0.1894 (2)0.0233 (5)0.3522 (7)
C18S0.2694 (5)0.60415 (12)0.24061 (17)0.0292 (5)0.3522 (7)
C19S0.2637 (5)0.54768 (12)0.23418 (18)0.0311 (6)0.3522 (7)
C20S0.2717 (6)0.51269 (15)0.2760 (2)0.0389 (7)0.3522 (7)
H20S0.26400.47490.27260.047*0.3522 (7)
C21S0.2911 (6)0.53386 (18)0.3230 (2)0.0388 (7)0.3522 (7)
H21S0.30190.51010.35010.047*0.3522 (7)
C22S0.2949 (5)0.58941 (17)0.33031 (19)0.0347 (6)0.3522 (7)
H22S0.30270.60330.36390.042*0.3522 (7)
C23S0.2873 (5)0.62500 (15)0.28831 (18)0.0314 (6)0.3522 (7)
H23S0.29420.66280.29220.038*0.3522 (7)
C24S0.2591 (7)0.47550 (17)0.1705 (2)0.0387 (7)0.3522 (7)
H24A0.32260.46220.17240.046*0.3522 (7)
H24B0.20510.45390.19690.046*0.3522 (7)
C25S0.2573 (7)0.4711 (3)0.1099 (2)0.0459 (8)0.3522 (7)
H25A0.32260.47990.08290.069*0.3522 (7)
H25B0.23960.43420.10300.069*0.3522 (7)
H25C0.20860.49640.10500.069*0.3522 (7)
C26S0.2535 (5)0.47933 (13)0.19174 (15)0.0295 (5)0.3522 (7)
O7S10.2360 (4)0.71829 (11)0.59810 (17)0.0345 (5)0.3522 (7)
O7S20.3002 (3)0.61743 (13)0.71766 (14)0.0277 (4)0.3522 (7)
O7S30.2370 (7)0.80541 (16)0.6903 (2)0.0449 (6)0.3522 (7)
O7S40.2302 (4)0.91341 (12)0.32484 (16)0.0357 (5)0.3522 (7)
N7S10.2184 (5)0.72588 (12)0.50113 (16)0.0266 (4)0.3522 (7)
H7S10.21590.74170.53310.032*0.3522 (7)
N7S20.2180 (4)0.67305 (12)0.49830 (16)0.0285 (5)0.3522 (7)
N7S30.2688 (4)0.70378 (12)0.69445 (15)0.0312 (5)0.3522 (7)
H7S30.25760.72260.66740.037*0.3522 (7)
N7S40.2644 (4)0.84494 (16)0.26122 (13)0.0320 (5)0.3522 (7)
H7S20.27290.86740.23270.038*0.3522 (7)
H7S40.27140.81000.25490.038*0.3522 (7)
C7S10.2270 (6)0.76890 (12)0.35704 (17)0.0324 (6)0.3522 (7)
H7S50.22660.75370.32230.039*0.3522 (7)
C7S20.2340 (5)0.82500 (12)0.36181 (14)0.0271 (5)0.3522 (7)
C7S30.2355 (5)0.84632 (13)0.41316 (15)0.0290 (5)0.3522 (7)
H7S60.23980.88430.41700.035*0.3522 (7)
C7S40.2311 (5)0.81309 (12)0.45887 (15)0.0294 (5)0.3522 (7)
H7S70.23350.82820.49330.035*0.3522 (7)
C7S50.2229 (4)0.75738 (12)0.45375 (14)0.0254 (5)0.3522 (7)
C7S60.2208 (5)0.73509 (13)0.40278 (16)0.0324 (6)0.3522 (7)
H7S80.21530.69710.39930.039*0.3522 (7)
C7S70.2283 (5)0.64348 (11)0.54082 (17)0.0288 (5)0.3522 (7)
C7S80.2384 (5)0.66721 (12)0.59236 (17)0.0292 (5)0.3522 (7)
C7S90.2658 (5)0.63099 (11)0.63105 (16)0.0272 (5)0.3522 (7)
CS100.2676 (4)0.57653 (11)0.62173 (15)0.0237 (4)0.3522 (7)
HS100.27910.55340.64920.028*0.3522 (7)
CS110.2532 (4)0.55217 (11)0.57333 (14)0.0215 (4)0.3522 (7)
CS120.2581 (4)0.49544 (12)0.56640 (17)0.0251 (5)0.3522 (7)
HS120.27120.47330.59400.030*0.3522 (7)
CS130.2439 (4)0.47218 (13)0.51927 (17)0.0258 (5)0.3522 (7)
HS130.24940.43420.51390.031*0.3522 (7)
CS140.2213 (5)0.50513 (14)0.47936 (17)0.0270 (5)0.3522 (7)
HS140.20850.48890.44810.032*0.3522 (7)
CS150.2174 (4)0.56081 (13)0.48511 (16)0.0267 (5)0.3522 (7)
HS150.20430.58260.45720.032*0.3522 (7)
CS160.2330 (4)0.58526 (10)0.53236 (15)0.0249 (5)0.3522 (7)
CS170.2803 (4)0.64966 (12)0.68501 (15)0.0257 (6)0.3522 (7)
CS180.2723 (5)0.73366 (13)0.74138 (17)0.0327 (6)0.3522 (7)
CS190.2535 (7)0.78982 (14)0.7391 (2)0.0382 (7)0.3522 (7)
CS200.2587 (6)0.82411 (16)0.7819 (2)0.0459 (8)0.3522 (7)
HS200.24760.86170.77990.055*0.3522 (7)
CS210.2804 (7)0.80272 (19)0.8280 (2)0.0500 (10)0.3522 (7)
HS210.28450.82610.85730.060*0.3522 (7)
CS220.2960 (5)0.74763 (19)0.83165 (19)0.0396 (7)0.3522 (7)
HS220.30940.73360.86360.048*0.3522 (7)
CS230.2923 (5)0.71264 (16)0.78818 (18)0.0345 (6)0.3522 (7)
HS230.30310.67500.79060.041*0.3522 (7)
CS240.2303 (6)0.86172 (18)0.6793 (3)0.0420 (8)0.3522 (7)
HS2A0.16940.87730.70650.050*0.3522 (7)
HS2B0.28770.88140.68290.050*0.3522 (7)
CS250.2288 (7)0.8660 (3)0.6187 (3)0.0511 (9)0.3522 (7)
HS2C0.17150.84650.61580.077*0.3522 (7)
HS2D0.22460.90410.60900.077*0.3522 (7)
HS2E0.28920.85020.59220.077*0.3522 (7)
CS260.2405 (5)0.86414 (13)0.31490 (14)0.0297 (5)0.3522 (7)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O5010.0598 (10)0.0074 (4)0.0253 (6)0.0003 (5)0.0224 (6)0.0007 (4)
O5020.0755 (12)0.0127 (5)0.0190 (5)0.0015 (6)0.0235 (6)0.0009 (4)
O5030.0608 (10)0.0112 (5)0.0273 (6)0.0024 (6)0.0186 (6)0.0015 (4)
O5040.0631 (10)0.0103 (5)0.0214 (5)0.0018 (5)0.0174 (6)0.0044 (4)
N5010.0674 (12)0.0099 (5)0.0252 (7)0.0029 (6)0.0280 (7)0.0029 (5)
N5020.0405 (8)0.0085 (5)0.0214 (6)0.0012 (5)0.0151 (6)0.0027 (4)
N5030.0448 (9)0.0093 (5)0.0151 (5)0.0022 (5)0.0105 (5)0.0022 (4)
N5040.0586 (11)0.0123 (6)0.0175 (5)0.0003 (6)0.0120 (6)0.0019 (4)
C5010.0489 (11)0.0117 (6)0.0208 (6)0.0025 (6)0.0163 (7)0.0033 (5)
C5020.0544 (12)0.0101 (6)0.0232 (7)0.0060 (7)0.0197 (7)0.0054 (5)
C5030.125 (3)0.0093 (7)0.0408 (11)0.0123 (10)0.0536 (15)0.0062 (7)
C5040.134 (3)0.0108 (7)0.0420 (11)0.0142 (11)0.0602 (16)0.0072 (7)
C5050.0598 (13)0.0093 (6)0.0262 (7)0.0047 (7)0.0250 (8)0.0044 (5)
C5060.0545 (12)0.0100 (6)0.0212 (6)0.0033 (6)0.0194 (7)0.0033 (5)
C5070.0343 (8)0.0098 (5)0.0154 (5)0.0014 (5)0.0100 (5)0.0019 (4)
C5080.0360 (9)0.0105 (6)0.0133 (5)0.0010 (5)0.0083 (5)0.0003 (4)
C5090.0416 (10)0.0091 (5)0.0130 (5)0.0003 (6)0.0095 (5)0.0007 (4)
C5100.0539 (12)0.0089 (6)0.0158 (6)0.0001 (6)0.0166 (6)0.0008 (4)
C5110.0495 (11)0.0095 (6)0.0148 (5)0.0004 (6)0.0136 (6)0.0001 (4)
C5120.0696 (15)0.0080 (6)0.0235 (7)0.0003 (7)0.0243 (8)0.0007 (5)
C5130.0854 (18)0.0099 (6)0.0250 (8)0.0007 (8)0.0305 (10)0.0023 (5)
C5140.0738 (15)0.0108 (6)0.0203 (7)0.0008 (8)0.0244 (8)0.0024 (5)
C5150.0484 (11)0.0119 (6)0.0152 (5)0.0010 (6)0.0153 (6)0.0015 (4)
C5160.0374 (9)0.0098 (6)0.0157 (5)0.0000 (5)0.0104 (6)0.0002 (4)
C5170.0446 (10)0.0101 (6)0.0156 (5)0.0049 (6)0.0119 (6)0.0008 (4)
C5180.0355 (9)0.0150 (6)0.0168 (6)0.0032 (6)0.0078 (6)0.0040 (5)
C5190.0434 (11)0.0139 (7)0.0222 (7)0.0019 (6)0.0085 (7)0.0068 (5)
C5200.0464 (12)0.0200 (8)0.0286 (8)0.0038 (8)0.0102 (8)0.0100 (6)
C5210.0424 (12)0.0309 (10)0.0272 (8)0.0047 (8)0.0105 (8)0.0152 (7)
C5220.0464 (12)0.0290 (9)0.0233 (7)0.0037 (8)0.0153 (8)0.0072 (7)
C5230.0386 (10)0.0220 (8)0.0182 (6)0.0018 (7)0.0107 (6)0.0042 (5)
C5240.0523 (14)0.0123 (7)0.0462 (12)0.0022 (8)0.0198 (10)0.0006 (7)
C5250.0583 (16)0.0222 (10)0.0435 (12)0.0011 (9)0.0181 (11)0.0073 (8)
C5260.0470 (11)0.0128 (6)0.0209 (6)0.0026 (6)0.0142 (7)0.0042 (5)
O8010.0571 (9)0.0082 (4)0.0200 (5)0.0001 (5)0.0218 (5)0.0007 (4)
O8020.0813 (12)0.0124 (5)0.0278 (6)0.0001 (6)0.0362 (7)0.0031 (4)
O8030.0553 (10)0.0106 (5)0.0329 (7)0.0015 (5)0.0226 (7)0.0027 (4)
O8040.0622 (10)0.0098 (5)0.0225 (5)0.0004 (5)0.0230 (6)0.0022 (4)
N8010.0698 (12)0.0092 (5)0.0205 (6)0.0023 (6)0.0271 (7)0.0039 (4)
N8020.0411 (8)0.0085 (5)0.0201 (5)0.0010 (5)0.0168 (5)0.0025 (4)
N8030.0437 (9)0.0091 (5)0.0196 (5)0.0020 (5)0.0175 (6)0.0018 (4)
N8040.0583 (11)0.0127 (6)0.0168 (5)0.0009 (6)0.0197 (6)0.0024 (4)
C8010.0471 (10)0.0104 (6)0.0175 (6)0.0013 (6)0.0176 (6)0.0017 (5)
C8020.0508 (11)0.0100 (6)0.0191 (6)0.0041 (6)0.0207 (7)0.0048 (5)
C8030.111 (2)0.0095 (6)0.0300 (9)0.0098 (9)0.0462 (12)0.0055 (6)
C8040.126 (3)0.0093 (7)0.0322 (9)0.0119 (10)0.0520 (13)0.0069 (6)
C8050.0585 (12)0.0094 (6)0.0193 (6)0.0035 (6)0.0225 (7)0.0039 (5)
C8060.0522 (11)0.0102 (6)0.0194 (6)0.0038 (6)0.0208 (7)0.0034 (5)
C8070.0354 (9)0.0099 (5)0.0162 (5)0.0022 (5)0.0135 (5)0.0038 (4)
C8080.0365 (9)0.0112 (6)0.0154 (5)0.0009 (5)0.0128 (6)0.0023 (4)
C8090.0423 (10)0.0092 (5)0.0184 (6)0.0002 (6)0.0177 (6)0.0021 (4)
C8100.0545 (12)0.0092 (6)0.0236 (7)0.0011 (6)0.0245 (7)0.0036 (5)
C8110.0495 (11)0.0093 (6)0.0212 (6)0.0011 (6)0.0207 (7)0.0033 (5)
C8120.0757 (16)0.0094 (6)0.0326 (9)0.0008 (8)0.0347 (10)0.0019 (6)
C8130.0907 (19)0.0105 (7)0.0372 (10)0.0000 (9)0.0431 (12)0.0001 (6)
C8140.0768 (16)0.0113 (6)0.0294 (8)0.0027 (8)0.0351 (10)0.0016 (6)
C8150.0494 (11)0.0118 (6)0.0207 (6)0.0006 (6)0.0212 (7)0.0003 (5)
C8160.0384 (9)0.0096 (6)0.0206 (6)0.0001 (5)0.0164 (6)0.0014 (4)
C8170.0469 (11)0.0097 (6)0.0210 (6)0.0045 (6)0.0184 (7)0.0028 (5)
C8180.0369 (9)0.0137 (6)0.0188 (6)0.0031 (6)0.0128 (6)0.0003 (5)
C8190.0386 (10)0.0140 (7)0.0240 (7)0.0014 (6)0.0110 (7)0.0034 (5)
C8200.0434 (11)0.0193 (8)0.0311 (9)0.0030 (7)0.0114 (8)0.0079 (6)
C8210.0402 (11)0.0324 (10)0.0245 (8)0.0041 (8)0.0077 (7)0.0138 (7)
C8220.0472 (12)0.0289 (9)0.0197 (7)0.0042 (8)0.0140 (7)0.0041 (6)
C8230.0416 (10)0.0206 (7)0.0178 (6)0.0018 (7)0.0135 (6)0.0005 (5)
C8240.0532 (14)0.0111 (7)0.0494 (12)0.0010 (8)0.0219 (10)0.0029 (7)
C8250.0545 (15)0.0212 (9)0.0515 (13)0.0003 (9)0.0249 (11)0.0140 (9)
C8260.0452 (10)0.0115 (6)0.0192 (6)0.0018 (6)0.0190 (7)0.0042 (5)
O6010.0536 (13)0.0126 (7)0.0240 (8)0.0021 (7)0.0180 (8)0.0011 (6)
O6020.0463 (11)0.0164 (8)0.0265 (8)0.0006 (7)0.0194 (8)0.0034 (6)
O6030.076 (2)0.0175 (9)0.0433 (12)0.0042 (10)0.0355 (13)0.0023 (8)
O6040.0740 (16)0.0121 (7)0.0298 (9)0.0043 (9)0.0242 (10)0.0011 (6)
N6010.0393 (12)0.0120 (7)0.0190 (8)0.0043 (7)0.0112 (7)0.0014 (6)
N6020.0453 (14)0.0141 (8)0.0174 (7)0.0035 (8)0.0101 (8)0.0008 (6)
N6030.0428 (13)0.0160 (8)0.0284 (9)0.0011 (8)0.0205 (9)0.0005 (7)
N6040.0634 (17)0.0166 (9)0.0227 (9)0.0006 (10)0.0192 (10)0.0004 (7)
C6010.075 (2)0.0112 (9)0.0230 (10)0.0024 (11)0.0213 (12)0.0002 (7)
C6020.0466 (14)0.0118 (8)0.0171 (8)0.0045 (9)0.0123 (9)0.0010 (6)
C6030.0608 (18)0.0108 (8)0.0198 (9)0.0030 (9)0.0177 (10)0.0006 (7)
C6040.0617 (18)0.0117 (9)0.0192 (9)0.0026 (10)0.0183 (10)0.0020 (7)
C6050.0398 (13)0.0102 (8)0.0210 (9)0.0049 (8)0.0098 (8)0.0013 (6)
C6060.070 (2)0.0127 (9)0.0235 (10)0.0028 (11)0.0203 (12)0.0017 (7)
C6070.0420 (15)0.0122 (9)0.0246 (10)0.0046 (9)0.0128 (9)0.0011 (7)
C6080.0438 (15)0.0119 (9)0.0284 (11)0.0021 (9)0.0191 (10)0.0012 (8)
C6090.0397 (14)0.0132 (9)0.0273 (10)0.0014 (8)0.0179 (9)0.0011 (7)
C6100.0330 (12)0.0140 (9)0.0227 (9)0.0013 (8)0.0124 (8)0.0019 (7)
C6110.0342 (12)0.0124 (9)0.0252 (10)0.0006 (8)0.0125 (9)0.0005 (7)
C6120.0520 (16)0.0118 (9)0.0281 (11)0.0048 (9)0.0209 (11)0.0018 (8)
C6130.0549 (18)0.0130 (10)0.0341 (13)0.0043 (10)0.0197 (12)0.0007 (9)
C6140.0556 (18)0.0158 (10)0.0240 (10)0.0071 (10)0.0154 (11)0.0039 (8)
C6150.0459 (15)0.0154 (10)0.0243 (10)0.0046 (9)0.0143 (10)0.0014 (8)
C6160.0441 (14)0.0115 (8)0.0213 (9)0.0025 (8)0.0141 (9)0.0016 (7)
C6170.0400 (14)0.0116 (8)0.0216 (9)0.0023 (8)0.0150 (9)0.0015 (7)
C6180.0513 (17)0.0153 (10)0.0266 (10)0.0006 (10)0.0204 (11)0.0014 (8)
C6190.0521 (18)0.0180 (11)0.0281 (12)0.0003 (11)0.0202 (12)0.0031 (9)
C6200.062 (2)0.0217 (12)0.0379 (14)0.0063 (13)0.0228 (14)0.0109 (10)
C6210.064 (2)0.0275 (14)0.0291 (12)0.0042 (14)0.0218 (13)0.0033 (10)
C6220.0518 (18)0.0300 (14)0.0271 (11)0.0016 (12)0.0198 (11)0.0030 (10)
C6230.0501 (17)0.0212 (11)0.0297 (11)0.0044 (11)0.0225 (11)0.0008 (9)
C6240.062 (2)0.0166 (11)0.0389 (15)0.0074 (12)0.0190 (14)0.0025 (10)
C6250.068 (2)0.0248 (14)0.0530 (19)0.0045 (15)0.0315 (18)0.0109 (13)
C6260.0567 (17)0.0139 (9)0.0206 (9)0.0031 (10)0.0164 (10)0.0017 (7)
O7010.0688 (16)0.0123 (7)0.0252 (8)0.0016 (8)0.0196 (9)0.0023 (6)
O7020.0470 (12)0.0165 (8)0.0210 (7)0.0020 (8)0.0134 (8)0.0038 (6)
O7030.080 (2)0.0139 (9)0.0468 (13)0.0019 (10)0.0299 (13)0.0039 (8)
O7040.0701 (15)0.0136 (8)0.0284 (8)0.0049 (8)0.0233 (9)0.0013 (6)
N7010.0485 (14)0.0108 (8)0.0221 (8)0.0027 (8)0.0141 (8)0.0004 (6)
N7020.0499 (14)0.0154 (9)0.0211 (8)0.0027 (9)0.0131 (9)0.0025 (7)
N7030.0538 (16)0.0171 (9)0.0235 (9)0.0014 (9)0.0143 (9)0.0014 (7)
N7040.0611 (17)0.0149 (9)0.0247 (10)0.0012 (10)0.0208 (10)0.0001 (8)
C7010.065 (2)0.0114 (9)0.0271 (10)0.0019 (10)0.0242 (12)0.0017 (8)
C7020.0499 (16)0.0110 (8)0.0231 (9)0.0038 (9)0.0161 (10)0.0002 (7)
C7030.0563 (17)0.0107 (9)0.0236 (10)0.0022 (9)0.0181 (10)0.0001 (7)
C7040.0588 (17)0.0116 (9)0.0213 (9)0.0010 (9)0.0181 (10)0.0004 (7)
C7050.0436 (14)0.0115 (8)0.0219 (9)0.0035 (8)0.0121 (9)0.0017 (7)
C7060.0625 (19)0.0123 (9)0.0280 (11)0.0021 (10)0.0227 (12)0.0015 (8)
C7070.0517 (17)0.0123 (9)0.0238 (10)0.0036 (10)0.0149 (10)0.0027 (7)
C7080.0520 (17)0.0125 (9)0.0255 (10)0.0011 (10)0.0165 (11)0.0023 (8)
C7090.0495 (15)0.0129 (9)0.0219 (9)0.0018 (9)0.0155 (10)0.0019 (7)
C7100.0371 (13)0.0140 (9)0.0193 (8)0.0006 (8)0.0084 (8)0.0013 (7)
C7110.0314 (12)0.0137 (9)0.0192 (8)0.0007 (8)0.0083 (8)0.0022 (7)
C7120.0440 (14)0.0117 (8)0.0204 (9)0.0016 (8)0.0117 (9)0.0015 (7)
C7130.0440 (15)0.0117 (9)0.0225 (9)0.0002 (9)0.0125 (9)0.0017 (7)
C7140.0464 (16)0.0169 (10)0.0203 (9)0.0018 (9)0.0146 (9)0.0015 (7)
C7150.0465 (16)0.0138 (9)0.0208 (9)0.0005 (9)0.0126 (9)0.0014 (7)
C7160.0438 (14)0.0116 (8)0.0199 (8)0.0003 (8)0.0116 (9)0.0002 (7)
C7170.0456 (17)0.0164 (10)0.0142 (8)0.0055 (10)0.0088 (9)0.0020 (7)
C7180.0565 (18)0.0170 (10)0.0231 (10)0.0006 (11)0.0116 (11)0.0039 (8)
C7190.065 (2)0.0189 (12)0.0310 (13)0.0008 (13)0.0159 (13)0.0061 (9)
C7200.071 (2)0.0213 (13)0.0436 (16)0.0010 (14)0.0170 (16)0.0149 (12)
C7210.082 (3)0.0287 (16)0.0362 (15)0.0114 (17)0.0157 (17)0.0074 (12)
C7220.0509 (19)0.0382 (16)0.0267 (12)0.0054 (14)0.0091 (12)0.0092 (11)
C7230.0548 (18)0.0272 (13)0.0224 (10)0.0060 (12)0.0145 (11)0.0047 (9)
C7240.0463 (19)0.0167 (12)0.056 (2)0.0031 (12)0.0087 (15)0.0030 (12)
C7250.057 (2)0.0358 (18)0.066 (2)0.0053 (16)0.0278 (19)0.0198 (17)
C7260.0576 (17)0.0119 (9)0.0229 (9)0.0034 (10)0.0182 (10)0.0016 (7)
O6S10.0536 (13)0.0126 (7)0.0240 (8)0.0021 (7)0.0180 (8)0.0011 (6)
O6S20.0463 (11)0.0164 (8)0.0265 (8)0.0006 (7)0.0194 (8)0.0034 (6)
O6S30.076 (2)0.0175 (9)0.0433 (12)0.0042 (10)0.0355 (13)0.0023 (8)
O6S40.0740 (16)0.0121 (7)0.0298 (9)0.0043 (9)0.0242 (10)0.0011 (6)
N6S10.0393 (12)0.0120 (7)0.0190 (8)0.0043 (7)0.0112 (7)0.0014 (6)
N6S20.0453 (14)0.0141 (8)0.0174 (7)0.0035 (8)0.0101 (8)0.0008 (6)
N6S30.0428 (13)0.0160 (8)0.0284 (9)0.0011 (8)0.0205 (9)0.0005 (7)
N6S40.0634 (17)0.0166 (9)0.0227 (9)0.0006 (10)0.0192 (10)0.0004 (7)
C6S10.075 (2)0.0112 (9)0.0230 (10)0.0024 (11)0.0213 (12)0.0002 (7)
C6S20.0466 (14)0.0118 (8)0.0171 (8)0.0045 (9)0.0123 (9)0.0010 (6)
C6S30.0608 (18)0.0108 (8)0.0198 (9)0.0030 (9)0.0177 (10)0.0006 (7)
C6S40.0617 (18)0.0117 (9)0.0192 (9)0.0026 (10)0.0183 (10)0.0020 (7)
C6S50.0398 (13)0.0102 (8)0.0210 (9)0.0049 (8)0.0098 (8)0.0013 (6)
C6S60.070 (2)0.0127 (9)0.0235 (10)0.0028 (11)0.0203 (12)0.0017 (7)
C6S70.0420 (15)0.0122 (9)0.0246 (10)0.0046 (9)0.0128 (9)0.0011 (7)
C6S80.0438 (15)0.0119 (9)0.0284 (11)0.0021 (9)0.0191 (10)0.0012 (8)
C6S90.0397 (14)0.0132 (9)0.0273 (10)0.0014 (8)0.0179 (9)0.0011 (7)
C10S0.0330 (12)0.0140 (9)0.0227 (9)0.0013 (8)0.0124 (8)0.0019 (7)
C11S0.0342 (12)0.0124 (9)0.0252 (10)0.0006 (8)0.0125 (9)0.0005 (7)
C12S0.0520 (16)0.0118 (9)0.0281 (11)0.0048 (9)0.0209 (11)0.0018 (8)
C13S0.0549 (18)0.0130 (10)0.0341 (13)0.0043 (10)0.0197 (12)0.0007 (9)
C14S0.0556 (18)0.0158 (10)0.0240 (10)0.0071 (10)0.0154 (11)0.0039 (8)
C15S0.0459 (15)0.0154 (10)0.0243 (10)0.0046 (9)0.0143 (10)0.0014 (8)
C16S0.0441 (14)0.0115 (8)0.0213 (9)0.0025 (8)0.0141 (9)0.0016 (7)
C17S0.0400 (14)0.0116 (8)0.0216 (9)0.0023 (8)0.0150 (9)0.0015 (7)
C18S0.0513 (17)0.0153 (10)0.0266 (10)0.0006 (10)0.0204 (11)0.0014 (8)
C19S0.0521 (18)0.0180 (11)0.0281 (12)0.0003 (11)0.0202 (12)0.0031 (9)
C20S0.062 (2)0.0217 (12)0.0379 (14)0.0063 (13)0.0228 (14)0.0109 (10)
C21S0.064 (2)0.0275 (14)0.0291 (12)0.0042 (14)0.0218 (13)0.0033 (10)
C22S0.0518 (18)0.0300 (14)0.0271 (11)0.0016 (12)0.0198 (11)0.0030 (10)
C23S0.0501 (17)0.0212 (11)0.0297 (11)0.0044 (11)0.0225 (11)0.0008 (9)
C24S0.062 (2)0.0166 (11)0.0389 (15)0.0074 (12)0.0190 (14)0.0025 (10)
C25S0.068 (2)0.0248 (14)0.0530 (19)0.0045 (15)0.0315 (18)0.0109 (13)
C26S0.0567 (17)0.0139 (9)0.0206 (9)0.0031 (10)0.0164 (10)0.0017 (7)
O7S10.0688 (16)0.0123 (7)0.0252 (8)0.0016 (8)0.0196 (9)0.0023 (6)
O7S20.0470 (12)0.0165 (8)0.0210 (7)0.0020 (8)0.0134 (8)0.0038 (6)
O7S30.080 (2)0.0139 (9)0.0468 (13)0.0019 (10)0.0299 (13)0.0039 (8)
O7S40.0701 (15)0.0136 (8)0.0284 (8)0.0049 (8)0.0233 (9)0.0013 (6)
N7S10.0485 (14)0.0108 (8)0.0221 (8)0.0027 (8)0.0141 (8)0.0004 (6)
N7S20.0499 (14)0.0154 (9)0.0211 (8)0.0027 (9)0.0131 (9)0.0025 (7)
N7S30.0538 (16)0.0171 (9)0.0235 (9)0.0014 (9)0.0143 (9)0.0014 (7)
N7S40.0611 (17)0.0149 (9)0.0247 (10)0.0012 (10)0.0208 (10)0.0001 (8)
C7S10.065 (2)0.0114 (9)0.0271 (10)0.0019 (10)0.0242 (12)0.0017 (8)
C7S20.0499 (16)0.0110 (8)0.0231 (9)0.0038 (9)0.0161 (10)0.0002 (7)
C7S30.0563 (17)0.0107 (9)0.0236 (10)0.0022 (9)0.0181 (10)0.0001 (7)
C7S40.0588 (17)0.0116 (9)0.0213 (9)0.0010 (9)0.0181 (10)0.0004 (7)
C7S50.0436 (14)0.0115 (8)0.0219 (9)0.0035 (8)0.0121 (9)0.0017 (7)
C7S60.0625 (19)0.0123 (9)0.0280 (11)0.0021 (10)0.0227 (12)0.0015 (8)
C7S70.0517 (17)0.0123 (9)0.0238 (10)0.0036 (10)0.0149 (10)0.0027 (7)
C7S80.0520 (17)0.0125 (9)0.0255 (10)0.0011 (10)0.0165 (11)0.0023 (8)
C7S90.0495 (15)0.0129 (9)0.0219 (9)0.0018 (9)0.0155 (10)0.0019 (7)
CS100.0371 (13)0.0140 (9)0.0193 (8)0.0006 (8)0.0084 (8)0.0013 (7)
CS110.0314 (12)0.0137 (9)0.0192 (8)0.0007 (8)0.0083 (8)0.0022 (7)
CS120.0440 (14)0.0117 (8)0.0204 (9)0.0016 (8)0.0117 (9)0.0015 (7)
CS130.0440 (15)0.0117 (9)0.0225 (9)0.0002 (9)0.0125 (9)0.0017 (7)
CS140.0464 (16)0.0169 (10)0.0203 (9)0.0018 (9)0.0146 (9)0.0015 (7)
CS150.0465 (16)0.0138 (9)0.0208 (9)0.0005 (9)0.0126 (9)0.0014 (7)
CS160.0438 (14)0.0116 (8)0.0199 (8)0.0003 (8)0.0116 (9)0.0002 (7)
CS170.0456 (17)0.0164 (10)0.0142 (8)0.0055 (10)0.0088 (9)0.0020 (7)
CS180.0565 (18)0.0170 (10)0.0231 (10)0.0006 (11)0.0116 (11)0.0039 (8)
CS190.065 (2)0.0189 (12)0.0310 (13)0.0008 (13)0.0159 (13)0.0061 (9)
CS200.071 (2)0.0213 (13)0.0436 (16)0.0010 (14)0.0170 (16)0.0149 (12)
CS210.082 (3)0.0287 (16)0.0362 (15)0.0114 (17)0.0157 (17)0.0074 (12)
CS220.0509 (19)0.0382 (16)0.0267 (12)0.0054 (14)0.0091 (12)0.0092 (11)
CS230.0548 (18)0.0272 (13)0.0224 (10)0.0060 (12)0.0145 (11)0.0047 (9)
CS240.0463 (19)0.0167 (12)0.056 (2)0.0031 (12)0.0087 (15)0.0030 (12)
CS250.057 (2)0.0358 (18)0.066 (2)0.0053 (16)0.0278 (19)0.0198 (17)
CS260.0576 (17)0.0119 (9)0.0229 (9)0.0034 (10)0.0182 (10)0.0016 (7)
Geometric parameters (Å, º) top
O501—C5081.2657 (17)O701—C7081.273 (2)
O502—C5171.2419 (19)O702—C7171.243 (3)
O503—C5191.380 (2)O703—C7191.380 (3)
O503—C5241.435 (2)O703—C7241.437 (3)
O504—C5261.2472 (19)O704—C7261.243 (2)
N501—N5021.3095 (18)N701—N7021.311 (2)
N501—C5051.4021 (19)N701—C7051.400 (2)
N501—H5010.8800N701—H7010.8800
N502—C5071.3395 (17)N702—C7071.340 (2)
N503—C5171.3600 (18)N703—C7171.363 (3)
N503—C5181.4032 (18)N703—C7181.403 (2)
N503—H5030.8800N703—H7030.8800
N504—C5261.346 (2)N704—C7261.353 (3)
N504—H50A0.8800N704—H70A0.8800
N504—H50B0.8800N704—H70B0.8800
C501—C5061.397 (2)C701—C7061.393 (3)
C501—C5021.402 (2)C701—C7021.404 (3)
C501—H50C0.9500C701—H70C0.9500
C502—C5031.397 (2)C702—C7031.399 (3)
C502—C5261.5016 (19)C702—C7261.500 (2)
C503—C5041.390 (2)C703—C7041.396 (3)
C503—H50D0.9500C703—H70D0.9500
C504—C5051.392 (2)C704—C7051.397 (3)
C504—H5040.9500C704—H7040.9500
C505—C5061.400 (2)C705—C7061.401 (3)
C506—H5060.9500C706—H7060.9500
C507—C5161.4532 (18)C707—C7161.455 (2)
C507—C5081.4650 (18)C707—C7081.468 (2)
C508—C5091.4669 (18)C708—C7091.466 (2)
C509—C5101.3687 (19)C709—C7101.369 (2)
C509—C5171.5091 (18)C709—C7171.504 (2)
C510—C5111.4336 (19)C710—C7111.427 (2)
C510—H5100.9500C710—H7100.9500
C511—C5121.4130 (19)C711—C7121.414 (3)
C511—C5161.4166 (19)C711—C7161.419 (2)
C512—C5131.385 (2)C712—C7131.390 (3)
C512—H5120.9500C712—H7120.9500
C513—C5141.412 (2)C713—C7141.410 (3)
C513—H5130.9500C713—H7130.9500
C514—C5151.385 (2)C714—C7151.386 (3)
C514—H5140.9500C714—H7140.9500
C515—C5161.4138 (19)C715—C7161.410 (3)
C515—H5150.9500C715—H7150.9500
C518—C5231.396 (2)C718—C7231.401 (3)
C518—C5191.421 (2)C718—C7191.416 (3)
C519—C5201.387 (2)C719—C7201.392 (3)
C520—C5211.400 (3)C720—C7211.401 (4)
C520—H5200.9500C720—H7200.9500
C521—C5221.392 (3)C721—C7221.387 (4)
C521—H5210.9500C721—H7210.9500
C522—C5231.406 (2)C722—C7231.403 (3)
C522—H5220.9500C722—H7220.9500
C523—H5230.9500C723—H7230.9500
C524—C5251.527 (3)C724—C7251.523 (4)
C524—H52A0.9900C724—H72A0.9900
C524—H52B0.9900C724—H72B0.9900
C525—H52C0.9800C725—H72C0.9800
C525—H52D0.9800C725—H72D0.9800
C525—H52E0.9800C725—H72E0.9800
O801—C8081.2626 (17)O6S1—C6S81.271 (3)
O802—C8171.2440 (18)O6S2—C17S1.244 (3)
O803—C8191.381 (2)O6S3—C19S1.381 (3)
O803—C8241.433 (2)O6S3—C24S1.436 (4)
O804—C8261.2478 (18)O6S4—C26S1.241 (3)
N801—N8021.3102 (17)N6S1—N6S21.311 (3)
N801—C8051.3998 (18)N6S1—C6S51.401 (3)
N801—H8010.8800N6S1—H6S10.8800
N802—C8071.3363 (17)N6S2—C6S71.339 (3)
N803—C8171.3570 (18)N6S3—C17S1.360 (3)
N803—C8181.4049 (18)N6S3—C18S1.402 (3)
N803—H8030.8800N6S3—H6S30.8800
N804—C8261.3462 (19)N6S4—C26S1.354 (3)
N804—H80A0.8800N6S4—H6S20.8800
N804—H80B0.8800N6S4—H6S40.8800
C801—C8061.3969 (19)C6S1—C6S61.394 (3)
C801—C8021.4002 (19)C6S1—C6S21.403 (3)
C801—H80C0.9500C6S1—H6S50.9500
C802—C8031.399 (2)C6S2—C6S31.396 (3)
C802—C8261.5015 (18)C6S2—C26S1.501 (3)
C803—C8041.389 (2)C6S3—C6S41.395 (3)
C803—H80D0.9500C6S3—H6S60.9500
C804—C8051.394 (2)C6S4—C6S51.396 (3)
C804—H8040.9500C6S4—H6S70.9500
C805—C8061.399 (2)C6S5—C6S61.402 (3)
C806—H8060.9500C6S6—H6S80.9500
C807—C8161.4540 (18)C6S7—C16S1.454 (3)
C807—C8081.4654 (18)C6S7—C6S81.469 (3)
C808—C8091.4664 (18)C6S8—C6S91.465 (3)
C809—C8101.3667 (19)C6S9—C10S1.370 (3)
C809—C8171.5088 (19)C6S9—C17S1.505 (3)
C810—C8111.4344 (19)C10S—C11S1.431 (3)
C810—H8100.9500C10S—H10S0.9500
C811—C8121.414 (2)C11S—C12S1.414 (3)
C811—C8161.4151 (18)C11S—C16S1.417 (3)
C812—C8131.388 (2)C12S—C13S1.387 (3)
C812—H8120.9500C12S—H12S0.9500
C813—C8141.411 (2)C13S—C14S1.413 (3)
C813—H8130.9500C13S—H13S0.9500
C814—C8151.384 (2)C14S—C15S1.386 (3)
C814—H8140.9500C14S—H14S0.9500
C815—C8161.4134 (19)C15S—C16S1.413 (3)
C815—H8150.9500C15S—H15S0.9500
C818—C8231.396 (2)C18S—C23S1.402 (3)
C818—C8191.417 (2)C18S—C19S1.414 (3)
C819—C8201.388 (2)C19S—C20S1.393 (3)
C820—C8211.398 (3)C20S—C21S1.400 (4)
C820—H8200.9500C20S—H20S0.9500
C821—C8221.394 (3)C21S—C22S1.392 (4)
C821—H8210.9500C21S—H21S0.9500
C822—C8231.407 (2)C22S—C23S1.404 (3)
C822—H8220.9500C22S—H22S0.9500
C823—H8230.9500C23S—H23S0.9500
C824—C8251.527 (3)C24S—C25S1.527 (4)
C824—H82A0.9900C24S—H24A0.9900
C824—H82B0.9900C24S—H24B0.9900
C825—H82C0.9800C25S—H25A0.9800
C825—H82D0.9800C25S—H25B0.9800
C825—H82E0.9800C25S—H25C0.9800
O601—C6081.273 (2)O7S1—C7S81.273 (3)
O602—C6171.242 (2)O7S2—CS171.243 (3)
O603—C6191.377 (3)O7S3—CS191.377 (3)
O603—C6241.436 (3)O7S3—CS241.432 (4)
O604—C6261.244 (3)O7S4—CS261.245 (3)
N601—N6021.307 (2)N7S1—N7S21.311 (3)
N601—C6051.400 (2)N7S1—C7S51.402 (3)
N601—H6010.8800N7S1—H7S10.8800
N602—C6071.341 (2)N7S2—C7S71.340 (3)
N603—C6171.360 (2)N7S3—CS171.362 (3)
N603—C6181.404 (2)N7S3—CS181.403 (3)
N603—H6030.8800N7S3—H7S30.8800
N604—C6261.352 (3)N7S4—CS261.354 (3)
N604—H60A0.8800N7S4—H7S20.8800
N604—H60B0.8800N7S4—H7S40.8800
C601—C6061.395 (3)C7S1—C7S61.396 (3)
C601—C6021.399 (3)C7S1—C7S21.401 (3)
C601—H60C0.9500C7S1—H7S50.9500
C602—C6031.393 (3)C7S2—C7S31.396 (3)
C602—C6261.501 (2)C7S2—CS261.500 (3)
C603—C6041.392 (3)C7S3—C7S41.392 (3)
C603—H60D0.9500C7S3—H7S60.9500
C604—C6051.393 (3)C7S4—C7S51.395 (3)
C604—H6040.9500C7S4—H7S70.9500
C605—C6061.399 (3)C7S5—C7S61.399 (3)
C606—H6060.9500C7S6—H7S80.9500
C607—C6161.454 (2)C7S7—CS161.456 (3)
C607—C6081.468 (3)C7S7—C7S81.468 (3)
C608—C6091.466 (2)C7S8—C7S91.469 (3)
C609—C6101.369 (2)C7S9—CS101.368 (3)
C609—C6171.506 (2)C7S9—CS171.506 (3)
C610—C6111.429 (2)CS10—CS111.429 (3)
C610—H6100.9500CS10—HS100.9500
C611—C6121.414 (3)CS11—CS121.415 (3)
C611—C6161.415 (2)CS11—CS161.417 (3)
C612—C6131.385 (3)CS12—CS131.388 (3)
C612—H6120.9500CS12—HS120.9500
C613—C6141.412 (3)CS13—CS141.411 (3)
C613—H6130.9500CS13—HS130.9500
C614—C6151.385 (3)CS14—CS151.386 (3)
C614—H6140.9500CS14—HS140.9500
C615—C6161.412 (3)CS15—CS161.412 (3)
C615—H6150.9500CS15—HS150.9500
C618—C6231.395 (3)CS18—CS231.397 (3)
C618—C6191.423 (3)CS18—CS191.423 (3)
C619—C6201.387 (3)CS19—CS201.388 (3)
C620—C6211.397 (3)CS20—CS211.398 (4)
C620—H6200.9500CS20—HS200.9500
C621—C6221.393 (3)CS21—CS221.391 (4)
C621—H6210.9500CS21—HS210.9500
C622—C6231.406 (3)CS22—CS231.406 (3)
C622—H6220.9500CS22—HS220.9500
C623—H6230.9500CS23—HS230.9500
C624—C6251.530 (4)CS24—CS251.527 (5)
C624—H62A0.9900CS24—HS2A0.9900
C624—H62B0.9900CS24—HS2B0.9900
C625—H62C0.9800CS25—HS2C0.9800
C625—H62D0.9800CS25—HS2D0.9800
C625—H62E0.9800CS25—HS2E0.9800
C519—O503—C524117.93 (14)O604—C626—N604121.4 (2)
N502—N501—C505121.13 (13)O604—C626—C602120.33 (19)
N502—N501—H501119.4N604—C626—C602118.22 (19)
C505—N501—H501119.4C719—O703—C724117.8 (2)
N501—N502—C507119.45 (13)N702—N701—C705121.21 (19)
C517—N503—C518129.30 (13)N702—N701—H701119.4
C517—N503—H503115.3C705—N701—H701119.4
C518—N503—H503115.3N701—N702—C707119.48 (19)
C526—N504—H50A120.0C717—N703—C718129.3 (2)
C526—N504—H50B120.0C717—N703—H703115.4
H50A—N504—H50B120.0C718—N703—H703115.4
C506—C501—C502120.52 (14)C726—N704—H70A120.0
C506—C501—H50C119.7C726—N704—H70B120.0
C502—C501—H50C119.7H70A—N704—H70B120.0
C503—C502—C501119.04 (13)C706—C701—C702120.9 (2)
C503—C502—C526117.07 (14)C706—C701—H70C119.6
C501—C502—C526123.88 (14)C702—C701—H70C119.6
C504—C503—C502121.00 (15)C703—C702—C701118.67 (17)
C504—C503—H50D119.5C703—C702—C726117.29 (18)
C502—C503—H50D119.5C701—C702—C726123.93 (19)
C503—C504—C505119.51 (16)C704—C703—C702121.13 (19)
C503—C504—H504120.2C704—C703—H70D119.4
C505—C504—H504120.2C702—C703—H70D119.4
C504—C505—C506120.57 (14)C703—C704—C705119.36 (19)
C504—C505—N501117.05 (14)C703—C704—H704120.3
C506—C505—N501122.37 (14)C705—C704—H704120.3
C501—C506—C505119.34 (14)C704—C705—N701117.07 (19)
C501—C506—H506120.3C704—C705—C706120.38 (18)
C505—C506—H506120.3N701—C705—C706122.44 (19)
N502—C507—C516115.69 (12)C701—C706—C705119.5 (2)
N502—C507—C508123.33 (12)C701—C706—H706120.2
C516—C507—C508120.93 (12)C705—C706—H706120.2
O501—C508—C507120.04 (12)N702—C707—C716115.90 (17)
O501—C508—C509122.11 (12)N702—C707—C708123.32 (18)
C507—C508—C509117.85 (12)C716—C707—C708120.77 (17)
C510—C509—C508118.99 (12)O701—C708—C709122.32 (18)
C510—C509—C517117.23 (12)O701—C708—C707119.64 (18)
C508—C509—C517123.78 (12)C709—C708—C707117.95 (17)
C509—C510—C511124.08 (13)C710—C709—C708118.68 (17)
C509—C510—H510118.0C710—C709—C717117.20 (17)
C511—C510—H510118.0C708—C709—C717124.11 (17)
C512—C511—C516120.06 (13)C709—C710—C711124.44 (18)
C512—C511—C510120.52 (13)C709—C710—H710117.8
C516—C511—C510119.42 (13)C711—C710—H710117.8
C513—C512—C511119.88 (14)C712—C711—C716119.82 (17)
C513—C512—H512120.1C712—C711—C710120.73 (18)
C511—C512—H512120.1C716—C711—C710119.45 (17)
C512—C513—C514120.02 (14)C713—C712—C711119.98 (19)
C512—C513—H513120.0C713—C712—H712120.0
C514—C513—H513120.0C711—C712—H712120.0
C515—C514—C513120.86 (14)C712—C713—C714119.84 (19)
C515—C514—H514119.6C712—C713—H713120.1
C513—C514—H514119.6C714—C713—H713120.1
C514—C515—C516119.88 (13)C715—C714—C713121.0 (2)
C514—C515—H515120.1C715—C714—H714119.5
C516—C515—H515120.1C713—C714—H714119.5
C515—C516—C511119.22 (12)C714—C715—C716119.93 (19)
C515—C516—C507122.23 (12)C714—C715—H715120.0
C511—C516—C507118.55 (12)C716—C715—H715120.0
O502—C517—N503124.32 (13)C715—C716—C711119.37 (17)
O502—C517—C509121.23 (13)C715—C716—C707122.35 (17)
N503—C517—C509114.44 (12)C711—C716—C707118.27 (17)
C523—C518—N503125.72 (14)O702—C717—N703124.1 (2)
C523—C518—C519119.30 (13)O702—C717—C709121.1 (2)
N503—C518—C519114.98 (14)N703—C717—C709114.48 (18)
O503—C519—C520125.59 (16)C723—C718—N703125.1 (2)
O503—C519—C518113.68 (13)C723—C718—C719119.63 (19)
C520—C519—C518120.73 (16)N703—C718—C719115.22 (19)
C519—C520—C521119.42 (17)O703—C719—C720124.8 (2)
C519—C520—H520120.3O703—C719—C718114.59 (19)
C521—C520—H520120.3C720—C719—C718120.6 (2)
C522—C521—C520120.51 (15)C719—C720—C721119.1 (2)
C522—C521—H521119.7C719—C720—H720120.4
C520—C521—H521119.7C721—C720—H720120.4
C521—C522—C523120.32 (17)C722—C721—C720120.8 (2)
C521—C522—H522119.8C722—C721—H721119.6
C523—C522—H522119.8C720—C721—H721119.6
C518—C523—C522119.72 (16)C721—C722—C723120.5 (2)
C518—C523—H523120.1C721—C722—H722119.7
C522—C523—H523120.1C723—C722—H722119.7
O503—C524—C525106.11 (16)C718—C723—C722119.3 (2)
O503—C524—H52A110.5C718—C723—H723120.3
C525—C524—H52A110.5C722—C723—H723120.3
O503—C524—H52B110.5O703—C724—C725106.7 (3)
C525—C524—H52B110.5O703—C724—H72A110.4
H52A—C524—H52B108.7C725—C724—H72A110.4
O504—C526—N504122.02 (14)O703—C724—H72B110.4
O504—C526—C502119.90 (14)C725—C724—H72B110.4
N504—C526—C502118.07 (14)H72A—C724—H72B108.6
C819—O803—C824118.29 (15)C724—C725—H72C109.5
N802—N801—C805120.95 (13)C724—C725—H72D109.5
N802—N801—H801119.5H72C—C725—H72D109.5
C805—N801—H801119.5C724—C725—H72E109.5
N801—N802—C807119.41 (12)H72C—C725—H72E109.5
C817—N803—C818129.17 (13)H72D—C725—H72E109.5
C817—N803—H803115.4O704—C726—N704121.5 (2)
C818—N803—H803115.4O704—C726—C702119.99 (19)
C826—N804—H80A120.0N704—C726—C702118.47 (19)
C826—N804—H80B120.0C19S—O6S3—C24S117.6 (3)
H80A—N804—H80B120.0N6S2—N6S1—C6S5121.4 (3)
C806—C801—C802120.59 (13)N6S2—N6S1—H6S1119.3
C806—C801—H80C119.7C6S5—N6S1—H6S1119.3
C802—C801—H80C119.7N6S1—N6S2—C6S7119.7 (3)
C803—C802—C801118.99 (12)C17S—N6S3—C18S129.5 (3)
C803—C802—C826116.98 (13)C17S—N6S3—H6S3115.3
C801—C802—C826124.02 (13)C18S—N6S3—H6S3115.3
C804—C803—C802120.98 (15)C26S—N6S4—H6S2120.0
C804—C803—H80D119.5C26S—N6S4—H6S4120.0
C802—C803—H80D119.5H6S2—N6S4—H6S4120.0
C803—C804—C805119.53 (15)C6S6—C6S1—C6S2120.7 (3)
C803—C804—H804120.2C6S6—C6S1—H6S5119.6
C805—C804—H804120.2C6S2—C6S1—H6S5119.6
C804—C805—C806120.48 (13)C6S3—C6S2—C6S1118.7 (2)
C804—C805—N801116.92 (13)C6S3—C6S2—C26S117.4 (2)
C806—C805—N801122.59 (13)C6S1—C6S2—C26S123.7 (2)
C801—C806—C805119.41 (13)C6S4—C6S3—C6S2121.2 (2)
C801—C806—H806120.3C6S4—C6S3—H6S6119.4
C805—C806—H806120.3C6S2—C6S3—H6S6119.4
N802—C807—C816115.76 (12)C6S3—C6S4—C6S5119.5 (3)
N802—C807—C808123.33 (12)C6S3—C6S4—H6S7120.3
C816—C807—C808120.84 (11)C6S5—C6S4—H6S7120.3
O801—C808—C807120.13 (12)C6S4—C6S5—N6S1117.4 (3)
O801—C808—C809121.99 (12)C6S4—C6S5—C6S6120.2 (2)
C807—C808—C809117.86 (12)N6S1—C6S5—C6S6122.3 (2)
C810—C809—C808119.13 (12)C6S1—C6S6—C6S5119.7 (3)
C810—C809—C817117.12 (12)C6S1—C6S6—H6S8120.2
C808—C809—C817123.74 (12)C6S5—C6S6—H6S8120.2
C809—C810—C811123.93 (13)N6S2—C6S7—C16S116.5 (2)
C809—C810—H810118.0N6S2—C6S7—C6S8123.0 (2)
C811—C810—H810118.0C16S—C6S7—C6S8120.5 (2)
C812—C811—C816120.09 (13)O6S1—C6S8—C6S9122.7 (2)
C812—C811—C810120.35 (13)O6S1—C6S8—C6S7119.3 (2)
C816—C811—C810119.55 (13)C6S9—C6S8—C6S7117.9 (2)
C813—C812—C811119.79 (14)C10S—C6S9—C6S8119.1 (2)
C813—C812—H812120.1C10S—C6S9—C17S116.8 (2)
C811—C812—H812120.1C6S8—C6S9—C17S124.2 (2)
C812—C813—C814120.00 (15)C6S9—C10S—C11S124.1 (2)
C812—C813—H813120.0C6S9—C10S—H10S118.0
C814—C813—H813120.0C11S—C10S—H10S118.0
C815—C814—C813120.91 (14)C12S—C11S—C16S120.1 (2)
C815—C814—H814119.5C12S—C11S—C10S120.6 (2)
C813—C814—H814119.5C16S—C11S—C10S119.2 (2)
C814—C815—C816119.91 (13)C13S—C12S—C11S120.0 (3)
C814—C815—H815120.0C13S—C12S—H12S120.0
C816—C815—H815120.0C11S—C12S—H12S120.0
C815—C816—C811119.26 (13)C12S—C13S—C14S119.8 (3)
C815—C816—C807122.19 (12)C12S—C13S—H13S120.1
C811—C816—C807118.55 (12)C14S—C13S—H13S120.1
O802—C817—N803124.25 (14)C15S—C14S—C13S120.9 (3)
O802—C817—C809120.86 (13)C15S—C14S—H14S119.6
N803—C817—C809114.84 (12)C13S—C14S—H14S119.6
C823—C818—N803125.42 (14)C14S—C15S—C16S120.1 (3)
C823—C818—C819119.45 (14)C14S—C15S—H15S119.9
N803—C818—C819115.13 (13)C16S—C15S—H15S119.9
O803—C819—C820125.15 (15)C15S—C16S—C11S119.0 (2)
O803—C819—C818114.13 (13)C15S—C16S—C6S7122.3 (2)
C820—C819—C818120.71 (16)C11S—C16S—C6S7118.7 (2)
C819—C820—C821119.41 (17)O6S2—C17S—N6S3124.2 (3)
C819—C820—H820120.3O6S2—C17S—C6S9121.3 (3)
C821—C820—H820120.3N6S3—C17S—C6S9114.5 (2)
C822—C821—C820120.62 (15)C23S—C18S—N6S3124.7 (2)
C822—C821—H821119.7C23S—C18S—C19S119.8 (2)
C820—C821—H821119.7N6S3—C18S—C19S115.4 (2)
C821—C822—C823120.16 (16)O6S3—C19S—C20S124.6 (3)
C821—C822—H822119.9O6S3—C19S—C18S114.8 (2)
C823—C822—H822119.9C20S—C19S—C18S120.5 (2)
C818—C823—C822119.64 (16)C19S—C20S—C21S119.2 (3)
C818—C823—H823120.2C19S—C20S—H20S120.4
C822—C823—H823120.2C21S—C20S—H20S120.4
O803—C824—C825106.76 (17)C22S—C21S—C20S120.6 (3)
O803—C824—H82A110.4C22S—C21S—H21S119.7
C825—C824—H82A110.4C20S—C21S—H21S119.7
O803—C824—H82B110.4C21S—C22S—C23S120.4 (3)
C825—C824—H82B110.4C21S—C22S—H22S119.8
H82A—C824—H82B108.6C23S—C22S—H22S119.8
C824—C825—H82C109.5C18S—C23S—C22S119.3 (3)
C824—C825—H82D109.5C18S—C23S—H23S120.4
H82C—C825—H82D109.5C22S—C23S—H23S120.4
C824—C825—H82E109.5O6S3—C24S—C25S106.5 (3)
H82C—C825—H82E109.5O6S3—C24S—H24A110.4
H82D—C825—H82E109.5C25S—C24S—H24A110.4
O804—C826—N804122.09 (13)O6S3—C24S—H24B110.4
O804—C826—C802119.77 (13)C25S—C24S—H24B110.4
N804—C826—C802118.15 (13)H24A—C24S—H24B108.6
C619—O603—C624118.6 (2)O6S4—C26S—N6S4121.5 (3)
N602—N601—C605120.93 (19)O6S4—C26S—C6S2120.1 (3)
N602—N601—H601119.5N6S4—C26S—C6S2118.4 (3)
C605—N601—H601119.5CS19—O7S3—CS24119.1 (3)
N601—N602—C607119.81 (19)N7S2—N7S1—C7S5120.7 (3)
C617—N603—C618129.20 (19)N7S2—N7S1—H7S1119.7
C617—N603—H603115.4C7S5—N7S1—H7S1119.7
C618—N603—H603115.4N7S1—N7S2—C7S7120.0 (3)
C626—N604—H60A120.0CS17—N7S3—CS18128.9 (3)
C626—N604—H60B120.0CS17—N7S3—H7S3115.6
H60A—N604—H60B120.0CS18—N7S3—H7S3115.6
C606—C601—C602120.87 (19)CS26—N7S4—H7S2120.0
C606—C601—H60C119.6CS26—N7S4—H7S4120.0
C602—C601—H60C119.6H7S2—N7S4—H7S4120.0
C603—C602—C601118.69 (17)C7S6—C7S1—C7S2120.8 (3)
C603—C602—C626117.26 (17)C7S6—C7S1—H7S5119.6
C601—C602—C626124.05 (18)C7S2—C7S1—H7S5119.6
C604—C603—C602121.16 (19)C7S3—C7S2—C7S1118.5 (2)
C604—C603—H60D119.4C7S3—C7S2—CS26117.3 (2)
C602—C603—H60D119.4C7S1—C7S2—CS26124.2 (2)
C603—C604—C605119.57 (19)C7S4—C7S3—C7S2121.4 (2)
C603—C604—H604120.2C7S4—C7S3—H7S6119.3
C605—C604—H604120.2C7S2—C7S3—H7S6119.3
C604—C605—C606120.22 (17)C7S3—C7S4—C7S5119.4 (2)
C604—C605—N601117.32 (18)C7S3—C7S4—H7S7120.3
C606—C605—N601122.46 (18)C7S5—C7S4—H7S7120.3
C601—C606—C605119.46 (19)C7S4—C7S5—C7S6120.2 (2)
C601—C606—H606120.3C7S4—C7S5—N7S1117.0 (3)
C605—C606—H606120.3C7S6—C7S5—N7S1122.8 (2)
N602—C607—C616116.09 (17)C7S1—C7S6—C7S5119.6 (2)
N602—C607—C608123.23 (17)C7S1—C7S6—H7S8120.2
C616—C607—C608120.62 (16)C7S5—C7S6—H7S8120.2
O601—C608—C609122.61 (18)N7S2—C7S7—CS16116.0 (2)
O601—C608—C607119.50 (18)N7S2—C7S7—C7S8123.2 (2)
C609—C608—C607117.76 (17)CS16—C7S7—C7S8120.7 (2)
C610—C609—C608118.98 (17)O7S1—C7S8—C7S7119.4 (2)
C610—C609—C617117.26 (17)O7S1—C7S8—C7S9122.4 (3)
C608—C609—C617123.62 (17)C7S7—C7S8—C7S9117.6 (2)
C609—C610—C611124.30 (18)CS10—C7S9—C7S8118.9 (2)
C609—C610—H610117.9CS10—C7S9—CS17117.1 (2)
C611—C610—H610117.9C7S8—C7S9—CS17123.6 (2)
C612—C611—C616120.04 (17)C7S9—CS10—CS11124.1 (2)
C612—C611—C610120.70 (18)C7S9—CS10—HS10117.9
C616—C611—C610119.26 (17)CS11—CS10—HS10117.9
C613—C612—C611119.96 (19)CS12—CS11—CS16120.0 (2)
C613—C612—H612120.0CS12—CS11—CS10120.5 (2)
C611—C612—H612120.0CS16—CS11—CS10119.5 (2)
C612—C613—C614119.9 (2)CS13—CS12—CS11120.0 (2)
C612—C613—H613120.0CS13—CS12—HS12120.0
C614—C613—H613120.0CS11—CS12—HS12120.0
C615—C614—C613120.8 (2)CS12—CS13—CS14119.8 (2)
C615—C614—H614119.6CS12—CS13—HS13120.1
C613—C614—H614119.6CS14—CS13—HS13120.1
C614—C615—C616120.04 (19)CS15—CS14—CS13120.9 (3)
C614—C615—H615120.0CS15—CS14—HS14119.6
C616—C615—H615120.0CS13—CS14—HS14119.6
C615—C616—C611119.18 (17)CS14—CS15—CS16120.1 (2)
C615—C616—C607121.92 (17)CS14—CS15—HS15119.9
C611—C616—C607118.89 (17)CS16—CS15—HS15119.9
O602—C617—N603124.16 (19)CS15—CS16—CS11119.1 (2)
O602—C617—C609121.19 (18)CS15—CS16—C7S7122.2 (2)
N603—C617—C609114.64 (17)CS11—CS16—C7S7118.6 (2)
C623—C618—N603125.88 (19)O7S2—CS17—N7S3124.1 (3)
C623—C618—C619119.46 (18)O7S2—CS17—C7S9121.6 (2)
N603—C618—C619114.64 (18)N7S3—CS17—C7S9114.3 (2)
O603—C619—C620125.8 (2)CS23—CS18—N7S3125.5 (3)
O603—C619—C618113.73 (19)CS23—CS18—CS19119.6 (2)
C620—C619—C618120.4 (2)N7S3—CS18—CS19114.9 (2)
C619—C620—C621119.7 (2)O7S3—CS19—CS20125.7 (3)
C619—C620—H620120.2O7S3—CS19—CS18113.7 (3)
C621—C620—H620120.2CS20—CS19—CS18120.5 (3)
C622—C621—C620120.5 (2)CS19—CS20—CS21119.3 (3)
C622—C621—H621119.8CS19—CS20—HS20120.3
C620—C621—H621119.8CS21—CS20—HS20120.3
C621—C622—C623120.3 (2)CS22—CS21—CS20120.8 (3)
C621—C622—H622119.8CS22—CS21—HS21119.6
C623—C622—H622119.8CS20—CS21—HS21119.6
C618—C623—C622119.6 (2)CS21—CS22—CS23120.3 (3)
C618—C623—H623120.2CS21—CS22—HS22119.8
C622—C623—H623120.2CS23—CS22—HS22119.8
O603—C624—C625106.2 (2)CS18—CS23—CS22119.4 (3)
O603—C624—H62A110.5CS18—CS23—HS23120.3
C625—C624—H62A110.5CS22—CS23—HS23120.3
O603—C624—H62B110.5O7S3—CS24—CS25106.5 (3)
C625—C624—H62B110.5O7S3—CS24—HS2A110.4
H62A—C624—H62B108.7CS25—CS24—HS2A110.4
C624—C625—H62C109.5O7S3—CS24—HS2B110.4
C624—C625—H62D109.5CS25—CS24—HS2B110.4
H62C—C625—H62D109.5HS2A—CS24—HS2B108.6
C624—C625—H62E109.5O7S4—CS26—N7S4121.1 (3)
H62C—C625—H62E109.5O7S4—CS26—C7S2120.4 (3)
H62D—C625—H62E109.5N7S4—CS26—C7S2118.4 (3)

Experimental details

(model1)(model2)
Crystal data
Chemical formulaC26H22N4O4C26H22N4O4
Mr454.48454.48
Crystal system, space groupMonoclinic, B121/g1Monoclinic, P21/a
Temperature (K)100100
a, b, c (Å)14.4285 (5), 24.7715 (5), 24.9914 (8)14.4270 (4), 24.7749 (3), 25.0108 (6)
β (°) 109.738 (3) 109.786 (2)
V3)8407.5 (4)8411.8 (3)
Z1616
Radiation typeSynchrotron, λ = 0.70826 ÅSynchrotron, λ = 0.70826 Å
µ (mm1)0.100.10
Crystal size (mm)0.30 × 0.15 × 0.150.30 × 0.15 × 0.15
Data collection
DiffractometerKM6 SNBL, Onyx CCD
diffractometer
KM6 SNBL, Onyx CCD
diffractometer
Absorption correctionMulti-scan
(Agilent Technologies, 2012)
Multi-scan
(Agilent Technologies, 2012)
Tmin, Tmax0.586, 1.0000.641, 1.000
No. of measured, independent and
observed [I > 2σ(I)] reflections
201947, 27617, 19694 405722, 55249, 28314
Rint0.0700.085
(sin θ/λ)max1)0.9290.928
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.118, 0.361, 1.40 0.186, 0.589, 2.03
No. of reflections2761755249
No. of parameters8221435
No. of restraints5281320
H-atom treatmentH-atom parameters constrainedH-atom parameters constrained
Δρmax, Δρmin (e Å3)1.77, 0.671.20, 1.90

Computer programs: (Agilent Technologies, 2012), SHELXS97 (Sheldrick, 1990), SHELXL97 (Sheldrick, 1997), Mercury (Macrae et al., 2008).

 

Follow Acta Cryst. B
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds