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For crystallographic analysis, Leu was substituted for Orn in Gramicidin S (LGS) to suppress inter­actions with hydro­philic solvent mol­ecules, which increased the flexibility of the Orn side chains, leading to disorder within the crystals. The asymmetric unit (C62H94N10O10·1.296C3H8O·1.403H2O) contains three LGS mol­ecules (A, B and C) forming β-turn and intra­molecular β-sheet structures. With the exception of one motif in mol­ecule C, D-Phe-Pro turn motifs (Phe is phenylalanine and Pro is proline) were classed as type II′ β-turns. The peptide backbones twist slightly to the right along the long axis of the mol­ecule. The puckering of Pro is in a Cγ-endo or twisted Cγ-endo–Cβ-exo form. Flanking mol­ecules are arranged such that the angles (A...B = 104°, B...C = 139° and C...A = 117°) form helical β-sheets. Solvent mol­ecules inter­act with the peptide backbones supporting the β-sheets. The forms of the replacement Leu side chains are consistent with the e-form of the Orn side chain in GS analogues. No hydro­philic region com­posed of solvent mol­ecules, such as that observed in Gramicidin S hydro­chloride (GS·HCl) crystals, was found. The perturbation of αH chemical shifts and coupling constants of CONH showed that the structural properties of GS·HCl and LGS are similar to each other in solution. CD spectra also supported the structural similarity. With the sequence cyclo(–Val–Leu–Leu–D-Phe–Pro–)2 (Val is valine and Leu is leucine), LGS lacks the amphiphilicity and anti­microbial activity of parental Gramicidin S (GS). However, the structure of LGS reflects the structural characteristics of GS and no disordering inconvenient for structural analysis was found. Thus, LGS could be a novel scaffold useful for studying β-turn and sheet structures.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229619011872/jx3048sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229619011872/jx3048Isup2.hkl
Contains datablock I

CCDC reference: 1949905

Computing details top

Data collection: CrysAlis PRO (Rigaku OD, 2015); cell refinement: CrysAlis PRO (Rigaku OD, 2015); data reduction: CrysAlis PRO (Rigaku OD, 2015); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2016 (Sheldrick, 2015b); molecular graphics: Mercury (Macrae et al., 2008); software used to prepare material for publication: SHELXL2016 (Sheldrick, 2015b).

[Leu2]Gramicidin S top
Crystal data top
C62H94N10O10·1.296C3H8O·1.403H2OZ = 3
Mr = 1242.67F(000) = 2022
Triclinic, P1Dx = 1.163 Mg m3
a = 14.4354 (1) ÅCu Kα radiation, λ = 1.54184 Å
b = 14.4617 (1) ÅCell parameters from 50966 reflections
c = 28.6558 (2) Åθ = 3.2–74.1°
α = 93.284 (1)°µ = 0.65 mm1
β = 101.441 (1)°T = 103 K
γ = 113.330 (1)°Plate, colourless
V = 5322.25 (8) Å30.60 × 0.38 × 0.07 mm
Data collection top
XtaLAB P200K
diffractometer
26402 independent reflections
Radiation source: rotating anode25914 reflections with I > 2σ(I)
Detector resolution: 5.811 pixels mm-1Rint = 0.022
ω–scanθmax = 68.3°, θmin = 3.2°
Absorption correction: multi-scan
(CrysAlis PRO; Rigaku OD, 2015)
h = 1717
Tmin = 0.895, Tmax = 1.000k = 1717
61807 measured reflectionsl = 3325
Refinement top
Refinement on F2Hydrogen site location: mixed
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.035 w = 1/[σ2(Fo2) + (0.0602P)2 + 2.1537P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.091(Δ/σ)max = 2.392
S = 0.90Δρmax = 0.56 e Å3
26402 reflectionsΔρmin = 0.46 e Å3
2530 parametersAbsolute structure: Flack x determined using 6639 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013). This peptide was synthesized from the known-chiral amino acids; therefore, the whole sphere data were not measured (36% of Friedels).
217 restraintsAbsolute structure parameter: 0.01 (5)
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
O1W0.22009 (18)1.01437 (17)0.77677 (7)0.0413 (5)
H11W0.2477000.9656400.7857480.062*
H12W0.2136301.0344200.8035400.062*
O2W0.71044 (14)0.99707 (14)0.47740 (7)0.0307 (4)
H21W0.7402701.0665210.4714570.046*
H22W0.6345000.9629000.4733400.046*
O3W0.13218 (17)0.47971 (18)1.10776 (8)0.0425 (5)
H31W0.1149800.5607501.1130290.064*
H32W0.0691000.4764771.0957790.064*
O4W0.0073 (3)0.8501 (3)0.27800 (17)0.0467 (16)0.537 (9)
H41W0.0523420.7777080.2650100.070*0.537 (9)
H42W0.0817800.8483920.2910900.070*0.537 (9)
O5W0.3593 (4)0.0548 (4)0.94520 (19)0.084 (2)0.673 (11)
H51W0.3091300.0139900.9472800.125*0.673 (11)
H52W0.4201600.0599120.9519300.125*0.673 (11)
O1D0.63646 (17)0.51701 (15)0.55953 (7)0.0360 (4)
H1D0.6101500.5660200.5631620.054*
C1D0.5836 (3)0.4399 (2)0.51778 (11)0.0387 (7)
H1D10.6019660.3811630.5238340.046*
C2D0.4671 (3)0.4019 (3)0.50992 (15)0.0543 (9)
H2D10.4465270.3775830.5391050.081*
H2D20.4326360.3458440.4828790.081*
H2D30.4466370.4574870.5026980.081*
C3D0.6201 (3)0.4791 (3)0.47427 (12)0.0456 (8)
H3D10.6028080.5367990.4674680.068*
H3D20.5857460.4247500.4465000.068*
H3D30.6955400.5013560.4804860.068*
O1E0.77967 (19)1.19372 (16)0.45117 (8)0.0456 (5)
H1E0.7736681.1570510.4219820.068*
C1E0.8403 (5)1.2972 (3)0.45778 (17)0.0798 (9)
H1E10.9120211.3001500.4670080.096*
C2E0.8428 (5)1.3444 (3)0.41501 (17)0.0851 (12)
H2E10.8551671.3038810.3903320.128*
H2E20.8988851.4132290.4225160.128*
H2E30.7761921.3482680.4030140.128*
C3E0.8350 (4)1.3505 (3)0.50116 (16)0.0717 (10)
H3E10.7695121.3584590.4953530.107*
H3E20.8935261.4178110.5096560.107*
H3E30.8384081.3111330.5276600.107*
O1F0.0983 (2)0.6794 (2)0.14628 (10)0.0616 (7)
H1F0.1011980.6807200.1841200.092*
C1F0.1447 (4)0.7442 (4)0.12861 (16)0.0700 (12)
H1F10.1066860.7794620.1046410.084*
C2F0.1376 (3)0.8235 (3)0.16432 (19)0.0661 (12)
H2F10.1749450.7922980.1883960.099*
H2F20.1686740.8663080.1485600.099*
H2F30.0644220.8653990.1801520.099*
C3F0.2532 (5)0.6790 (4)0.1014 (2)0.0974 (18)
H3F10.2525180.6315470.0757440.146*
H3F20.2859280.7219290.0871630.146*
H3F30.2926720.6403870.1232940.146*
O1G0.0489 (2)0.8385 (2)0.48819 (10)0.0565 (8)0.889 (6)
H1G0.0536920.8287720.4532700.085*0.889 (6)
C1G0.1336 (5)0.7445 (6)0.4922 (3)0.0485 (9)0.445 (3)
H1G10.1516630.6883690.4653810.058*0.445 (3)
C2G0.0972 (6)0.7194 (7)0.5415 (3)0.0458 (12)0.445 (3)
H2G10.0442630.6935230.5403160.069*0.445 (3)
H2G20.1563870.6675130.5504150.069*0.445 (3)
H2G30.0674550.7810970.5654320.069*0.445 (3)
C3G0.2224 (10)0.7770 (17)0.4928 (8)0.0448 (12)0.445 (3)
H3G10.1988960.8352610.5182500.067*0.445 (3)
H3G20.2817490.7201730.4990170.067*0.445 (3)
H3G30.2434240.7964380.4615800.067*0.445 (3)
C1G'0.1235 (6)0.7849 (6)0.5162 (3)0.0499 (9)0.445 (3)
H1G'0.1016900.8239850.5493390.060*0.445 (3)
C2G'0.1162 (6)0.6844 (6)0.5190 (3)0.0486 (12)0.445 (3)
H2G40.0443470.6963340.5337600.073*0.445 (3)
H2G50.1374300.6462440.4864650.073*0.445 (3)
H2G60.1620490.6451410.5385300.073*0.445 (3)
C3G'0.2330 (10)0.7702 (17)0.4925 (8)0.0449 (12)0.445 (3)
H3G40.2372980.8361920.4945420.067*0.445 (3)
H3G50.2819370.7243900.5090700.067*0.445 (3)
H3G60.2507010.7404070.4586220.067*0.445 (3)
N11A0.60268 (15)0.94908 (16)0.24239 (8)0.0243 (4)
H11A0.6331010.9288090.2668810.029*
C11A0.50570 (18)0.8757 (2)0.21060 (10)0.0260 (5)
H11B0.4965250.8984440.1783570.031*
C12A0.41237 (19)0.86278 (18)0.23086 (9)0.0227 (5)
O12A0.41139 (14)0.84963 (16)0.27290 (7)0.0337 (4)
C13A0.5124 (2)0.7704 (2)0.20502 (12)0.0365 (6)
H13A0.5317650.7535800.2378730.044*
C14A0.4108 (3)0.6861 (2)0.17798 (13)0.0464 (8)
H14A0.3901580.7020850.1458420.070*
H14B0.3572600.6793540.1955520.070*
H14C0.4187880.6219940.1749480.070*
C15A0.5972 (3)0.7784 (3)0.17911 (17)0.0614 (11)
H15A0.6034070.7133110.1766240.092*
H15B0.6635300.8322850.1972980.092*
H15C0.5791940.7946650.1467610.092*
N21A0.33060 (15)0.86256 (16)0.19943 (7)0.0229 (4)
H21A0.3386240.8827390.1715350.027*
C21A0.22799 (18)0.82986 (19)0.20980 (9)0.0233 (5)
H21B0.2361370.8451130.2452310.028*
C22A0.16976 (18)0.7151 (2)0.19332 (9)0.0242 (5)
O22A0.15406 (15)0.67796 (14)0.15099 (7)0.0306 (4)
C23A0.1686 (2)0.8858 (2)0.18301 (10)0.0284 (6)
H23A0.0966880.8565520.1873210.034*
H23B0.1643770.8728050.1481870.034*
C24A0.2162 (2)1.0014 (2)0.19915 (12)0.0364 (7)
H24A0.2909611.0292640.1979220.044*
C25A0.1624 (3)1.0519 (3)0.16511 (13)0.0467 (8)
H25A0.0886321.0248650.1652930.070*
H25B0.1692611.0376280.1324170.070*
H25C0.1947761.1256490.1757030.070*
C26A0.2117 (3)1.0278 (3)0.25039 (13)0.0537 (9)
H26A0.2450751.1018940.2597930.081*
H26B0.2482110.9964690.2721090.081*
H26C0.1390191.0019580.2523880.081*
N31A0.13981 (16)0.65869 (16)0.22745 (8)0.0241 (4)
H31A0.1551420.6893660.2571510.029*
C31A0.08250 (18)0.54785 (19)0.21720 (9)0.0240 (5)
H31B0.0582030.5256670.1815610.029*
C32A0.01119 (19)0.52151 (19)0.23910 (9)0.0252 (5)
O32A0.00082 (13)0.53938 (14)0.28299 (6)0.0294 (4)
C33A0.1500 (2)0.4944 (2)0.23919 (10)0.0285 (5)
H33A0.2089440.5105150.2237250.034*
H33B0.1790120.5216980.2739130.034*
C34A0.0908 (2)0.3785 (2)0.23348 (10)0.0310 (6)
H34A0.0339290.3643870.2507460.037*
C35A0.0400 (3)0.3293 (2)0.18163 (12)0.0404 (7)
H35A0.0934660.3428350.1633530.061*
H35B0.0089110.3574850.1676400.061*
H35C0.0025380.2555670.1802700.061*
C36A0.1607 (3)0.3308 (3)0.25758 (14)0.0538 (9)
H36A0.1205840.2571110.2546300.081*
H36B0.1883240.3602260.2917280.081*
H36C0.2183620.3443540.2419620.081*
N41A0.10475 (16)0.48016 (17)0.20861 (8)0.0261 (4)
H41A0.1118210.4620980.1778130.031*
C41A0.19531 (19)0.4657 (2)0.22787 (10)0.0262 (5)
H41B0.2034180.4149920.2507750.031*
C42A0.17519 (19)0.5695 (2)0.25479 (10)0.0271 (5)
O42A0.14616 (15)0.64590 (15)0.23501 (7)0.0341 (4)
C43A0.2932 (2)0.4274 (2)0.18642 (10)0.0326 (6)
H43A0.2883240.4810530.1658220.039*
H43B0.2982130.3667840.1663800.039*
C44A0.38985 (19)0.4001 (2)0.20578 (10)0.0300 (6)
C45A0.4419 (2)0.3013 (2)0.21456 (11)0.0371 (6)
H45A0.4205120.2499140.2058340.045*
C46A0.5250 (2)0.2776 (3)0.23604 (13)0.0502 (8)
H46A0.5610270.2096970.2413940.060*
C47A0.5556 (2)0.3517 (3)0.24960 (14)0.0545 (9)
H47A0.6112210.3355810.2651020.065*
C48A0.5049 (2)0.4500 (3)0.24059 (13)0.0481 (8)
H48A0.5264090.5011900.2495270.058*
C49A0.4224 (2)0.4738 (2)0.21842 (11)0.0368 (6)
H49A0.3883260.5411810.2119490.044*
N51A0.18973 (16)0.57390 (16)0.29938 (8)0.0265 (5)
C51A0.1757 (2)0.6695 (2)0.32640 (11)0.0324 (6)
H51A0.1901260.7147350.3036130.039*
C52A0.0681 (2)0.7273 (2)0.36112 (10)0.0301 (6)
O52A0.05551 (16)0.80129 (16)0.38928 (9)0.0452 (6)
C53A0.2594 (2)0.6332 (3)0.35416 (12)0.0440 (8)
H53A0.3283390.6204250.3336790.053*
H53B0.2434000.6831940.3829270.053*
C54A0.2554 (2)0.5348 (3)0.36829 (12)0.0444 (8)
H54A0.3222110.4890200.3746410.053*
H54B0.1989730.5489210.3974180.053*
C55A0.2342 (2)0.4871 (2)0.32465 (10)0.0334 (6)
H55A0.1844120.4566400.3349030.040*
H55B0.2993220.4340460.3039240.040*
N61A0.00508 (15)0.69286 (16)0.35979 (8)0.0238 (4)
H61A0.0090530.6398870.3384820.029*
C61A0.10738 (18)0.74115 (19)0.39280 (9)0.0239 (5)
H61B0.1060470.7953030.4156380.029*
C62A0.19160 (18)0.79433 (18)0.36584 (9)0.0219 (5)
O62A0.17493 (14)0.78188 (15)0.32158 (7)0.0347 (4)
C63A0.1334 (2)0.6660 (2)0.42331 (10)0.0271 (5)
H63A0.2069280.7029460.4424630.033*
C64A0.1266 (2)0.5718 (2)0.39280 (11)0.0330 (6)
H64A0.1497660.5302040.4139190.050*
H64B0.1711310.5933500.3701840.050*
H64C0.0544900.5315670.3747970.050*
C65A0.0649 (3)0.6361 (2)0.45916 (11)0.0412 (7)
H65A0.0083770.6033480.4416080.062*
H65B0.0769480.6971530.4805620.062*
H65C0.0821200.5885200.4783040.062*
N71A0.28245 (15)0.85683 (16)0.39501 (8)0.0230 (4)
H71A0.2874310.8605250.4262270.028*
C71A0.37438 (17)0.91966 (18)0.37895 (9)0.0220 (5)
H71B0.3594560.9074400.3429950.026*
C72A0.46101 (18)0.88819 (18)0.40072 (9)0.0210 (5)
O72A0.49419 (13)0.90218 (14)0.44499 (6)0.0263 (4)
C73A0.4040 (2)1.03148 (19)0.39656 (11)0.0288 (6)
H73A0.4124531.0403310.4318890.035*
H73B0.3455111.0483520.3820550.035*
C74A0.5034 (2)1.1083 (2)0.38530 (12)0.0372 (7)
H74A0.5627611.0932300.4015190.045*
C75A0.5226 (3)1.2151 (3)0.40742 (18)0.0628 (11)
H75A0.5872201.2650350.4016810.094*
H75B0.5283341.2175140.4421720.094*
H75C0.4644801.2310240.3925940.094*
C76A0.4995 (3)1.1022 (3)0.33203 (14)0.0521 (9)
H76A0.4908741.0341560.3193220.078*
H76B0.5642831.1533880.3270530.078*
H76C0.4406731.1150500.3151880.078*
N81A0.49301 (15)0.84314 (15)0.36944 (7)0.0209 (4)
H81A0.4690020.8407890.3384670.025*
C81A0.56629 (18)0.79736 (18)0.38424 (9)0.0208 (5)
H81B0.5909470.8108210.4201430.025*
C82A0.65899 (18)0.84933 (19)0.36200 (9)0.0217 (5)
O82A0.65236 (13)0.82946 (13)0.31870 (6)0.0256 (4)
C83A0.51646 (19)0.68294 (19)0.36737 (10)0.0259 (5)
H83A0.5664670.6546450.3809050.031*
H83B0.5039630.6709780.3318590.031*
C84A0.4138 (2)0.6241 (2)0.38113 (10)0.0288 (6)
H84A0.3613930.6479000.3645070.035*
C85A0.4228 (2)0.6412 (2)0.43522 (11)0.0359 (6)
H85A0.4788320.6247620.4524590.054*
H85B0.3570610.5970830.4422730.054*
H85C0.4384200.7125720.4456370.054*
C86A0.3756 (3)0.5110 (2)0.36273 (14)0.0488 (8)
H86A0.3692720.5013790.3279210.073*
H86B0.3076060.4732640.3694260.073*
H86C0.4253230.4857980.3790100.073*
N91A0.74535 (15)0.91770 (16)0.39213 (8)0.0246 (4)
H91A0.7504230.9238060.4233710.030*
C91A0.83130 (19)0.9823 (2)0.37301 (9)0.0259 (5)
H91B0.8508510.9393430.3517480.031*
C92A0.79229 (19)1.0513 (2)0.34343 (9)0.0281 (6)
O92A0.75008 (16)1.09865 (16)0.36121 (7)0.0369 (4)
C93A0.92427 (19)1.0451 (2)0.41528 (9)0.0280 (5)
H93A0.9048681.0900850.4348090.034*
H93B0.9400290.9982020.4360470.034*
C94A1.02082 (19)1.1095 (2)0.39965 (9)0.0266 (5)
C95A1.0626 (2)1.2148 (2)0.40962 (13)0.0427 (7)
H95A1.0288811.2467930.4255820.051*
C96A1.1534 (3)1.2742 (3)0.39651 (15)0.0543 (9)
H96A1.1813031.3463770.4035690.065*
C97A1.2024 (2)1.2289 (3)0.37350 (13)0.0445 (8)
H97A1.2638971.2695050.3642250.053*
C98A1.1624 (2)1.1240 (3)0.36373 (11)0.0372 (7)
H98A1.1968971.0926640.3479330.045*
C99A1.0722 (2)1.0640 (2)0.37684 (10)0.0301 (6)
H99A1.0455390.9918770.3702570.036*
N01A0.79979 (16)1.05328 (18)0.29762 (8)0.0292 (5)
C01A0.7569 (2)1.1119 (2)0.26704 (10)0.0322 (6)
H01A0.7572751.1711180.2870300.039*
C02A0.6472 (2)1.04664 (19)0.23557 (9)0.0274 (5)
O02A0.60814 (16)1.08433 (14)0.20493 (7)0.0346 (4)
C03A0.8343 (2)1.1485 (2)0.23574 (11)0.0430 (7)
H03A0.8033791.1664360.2055300.052*
H03B0.8979621.2083600.2531200.052*
C04A0.8577 (2)1.0567 (3)0.22569 (11)0.0416 (7)
H04A0.9255601.0773780.2171650.050*
H04B0.8028151.0062630.1990780.050*
C05A0.8600 (2)1.0127 (3)0.27342 (11)0.0382 (7)
H05A0.8270240.9373120.2674530.046*
H05B0.9321421.0360850.2928930.046*
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C64C0.0505 (2)0.8660 (2)1.02668 (12)0.0376 (7)
H64G0.0184500.8607301.0107470.056*
H64H0.1037040.9198001.0151650.056*
H64I0.0622090.8826011.0615920.056*
C65C0.0295 (2)0.6789 (2)1.02975 (13)0.0411 (7)
H65G0.0198680.6904221.0647490.062*
H65H0.0271870.6137921.0201930.062*
H65I0.0969190.6771001.0137800.062*
N71C0.17625 (18)0.61104 (16)1.05924 (8)0.0263 (5)
H71E0.1889660.6370951.0895430.032*
C71C0.1675 (2)0.50793 (19)1.04760 (9)0.0256 (5)
H71F0.1938140.5036451.0181580.031*
C72C0.0521 (2)0.43627 (19)1.03686 (9)0.0254 (5)
O72C0.00420 (16)0.42081 (15)1.06855 (7)0.0354 (4)
C73C0.2313 (2)0.4809 (2)1.08912 (10)0.0313 (6)
H73E0.2047020.4854121.1180880.038*
H73F0.3041700.5323491.0961870.038*
C74C0.2301 (2)0.3748 (2)1.08012 (11)0.0353 (6)
H74C0.1563040.3230631.0721660.042*
C75C0.2777 (3)0.3643 (3)1.03837 (12)0.0487 (9)
H75G0.2368270.3732961.0087510.073*
H75H0.2776150.2965011.0344270.073*
H75I0.3493110.4163361.0450460.073*
C76C0.2888 (3)0.3537 (3)1.12579 (13)0.0506 (9)
H76G0.3621150.4018971.1332890.076*
H76H0.2835000.2839581.1207110.076*
H76I0.2584780.3615381.1526430.076*
N81C0.00792 (17)0.39385 (17)0.99062 (8)0.0272 (5)
H81E0.0472590.4071150.9698470.033*
C81C0.1024 (2)0.3267 (2)0.97313 (10)0.0309 (6)
H81F0.1403890.3442830.9953450.037*
C82C0.1257 (2)0.2141 (2)0.97230 (11)0.0326 (6)
O82C0.21445 (16)0.14866 (18)0.95689 (10)0.0518 (6)
C83C0.1438 (2)0.3456 (3)0.92319 (12)0.0455 (7)
H83E0.2156320.2932210.9103050.055*
H83F0.1009280.3367270.9017750.055*
C84C0.1446 (3)0.4511 (3)0.92112 (15)0.0584 (10)
H84C0.0737430.5040080.9374620.070*
C85C0.2218 (3)0.4637 (3)0.94611 (17)0.0600 (11)
H85J0.2225440.5304450.9428090.090*
H85K0.2020560.4588060.9803310.090*
H85L0.2910870.4099990.9315280.090*
C86C0.1693 (3)0.4661 (5)0.86917 (19)0.0924 (17)
H86J0.2272160.4042490.8504740.139*
H86K0.1080670.4799800.8561310.139*
H86L0.1887120.5236950.8671700.139*
N91C0.04320 (17)0.19333 (17)0.98933 (8)0.0269 (5)
H91E0.0188450.2443090.9972040.032*
C91C0.0506 (2)0.0916 (2)0.99548 (10)0.0280 (5)
H91F0.1208550.0398690.9776360.034*
C92C0.0323 (2)0.08094 (19)0.97217 (10)0.0274 (5)
O92C0.12235 (15)0.11008 (16)0.99518 (8)0.0376 (5)
C93C0.0323 (2)0.0785 (2)1.04885 (10)0.0320 (6)
H93E0.0250610.0137891.0522810.038*
H93F0.0331840.1350251.0672680.038*
C94C0.1217 (2)0.0778 (2)1.06914 (10)0.0350 (6)
C95C0.1272 (3)0.1670 (3)1.08481 (11)0.0399 (7)
H95C0.0728660.2306261.0837650.048*
C96C0.2113 (3)0.1649 (3)1.10214 (12)0.0521 (9)
H96C0.2139970.2269891.1128700.063*
C97C0.2901 (3)0.0742 (4)1.10383 (13)0.0634 (12)
H97C0.3470760.0730801.1160070.076*
C98C0.2864 (3)0.0157 (4)1.08777 (14)0.0623 (11)
H98C0.3412950.0789021.0887510.075*
C99C0.2030 (3)0.0143 (3)1.07017 (12)0.0480 (8)
H99C0.2014620.0765871.0587900.058*
N01C0.00253 (16)0.04722 (16)0.92430 (8)0.0264 (5)
C01C0.0754 (2)0.0331 (2)0.89859 (10)0.0286 (6)
H01C0.1218860.0086010.9199210.034*
C02C0.14112 (19)0.12697 (19)0.87895 (9)0.0246 (5)
O02C0.20918 (14)0.12388 (14)0.86008 (7)0.0305 (4)
C03C0.0029 (2)0.0515 (2)0.85714 (12)0.0380 (7)
H03E0.0335980.0472270.8289290.046*
H03F0.0128210.1195570.8670340.046*
C04C0.0939 (2)0.0309 (2)0.84604 (12)0.0398 (7)
H04E0.0843840.0253480.8267360.048*
H04F0.1552140.0925110.8282830.048*
C05C0.1062 (2)0.0017 (2)0.89535 (11)0.0348 (6)
H05E0.1396090.0464550.8942580.042*
H05F0.1477970.0624770.9083550.042*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O1W0.0616 (14)0.0557 (13)0.0287 (11)0.0400 (12)0.0231 (10)0.0163 (9)
O2W0.0249 (9)0.0373 (10)0.0259 (10)0.0091 (8)0.0072 (8)0.0005 (8)
O3W0.0425 (11)0.0641 (14)0.0273 (11)0.0272 (11)0.0130 (9)0.0031 (10)
O4W0.039 (2)0.035 (2)0.058 (3)0.0106 (18)0.004 (2)0.0127 (19)
O5W0.072 (2)0.084 (3)0.092 (3)0.0324 (18)0.0250 (18)0.0320 (17)
O1D0.0541 (12)0.0361 (11)0.0266 (10)0.0256 (10)0.0140 (9)0.0055 (8)
C1D0.0603 (19)0.0310 (15)0.0304 (16)0.0209 (14)0.0193 (14)0.0048 (12)
C2D0.060 (2)0.0384 (18)0.057 (2)0.0102 (16)0.0223 (18)0.0020 (16)
C3D0.066 (2)0.0427 (18)0.0325 (17)0.0227 (16)0.0224 (16)0.0044 (14)
O1E0.0618 (13)0.0326 (10)0.0404 (12)0.0154 (10)0.0167 (10)0.0065 (9)
C1E0.1180 (19)0.0431 (13)0.0577 (16)0.0135 (14)0.0195 (15)0.0054 (12)
C2E0.126 (3)0.0447 (17)0.063 (2)0.0145 (18)0.018 (2)0.0136 (16)
C3E0.107 (2)0.0417 (16)0.0596 (19)0.0219 (16)0.0278 (18)0.0005 (15)
O1F0.100 (2)0.0742 (17)0.0570 (16)0.0667 (17)0.0489 (15)0.0333 (13)
C1F0.103 (4)0.085 (3)0.057 (3)0.066 (3)0.036 (3)0.025 (2)
C2F0.052 (2)0.054 (2)0.111 (4)0.0326 (19)0.034 (2)0.022 (2)
C3F0.105 (4)0.084 (4)0.114 (5)0.064 (3)0.004 (4)0.009 (3)
O1G0.0425 (12)0.0583 (14)0.0471 (14)0.0009 (11)0.0101 (10)0.0085 (11)
C1G0.0385 (13)0.0518 (15)0.0437 (16)0.0067 (12)0.0105 (12)0.0078 (12)
C2G0.0367 (17)0.051 (2)0.043 (2)0.0118 (16)0.0087 (17)0.0062 (17)
C3G0.0382 (17)0.0464 (18)0.043 (2)0.0101 (16)0.0096 (16)0.0086 (16)
C1G'0.0392 (13)0.0528 (15)0.0447 (16)0.0058 (12)0.0102 (12)0.0079 (12)
C2G'0.0384 (17)0.053 (2)0.045 (2)0.0098 (16)0.0089 (17)0.0075 (17)
C3G'0.0382 (17)0.0466 (18)0.043 (2)0.0103 (16)0.0093 (16)0.0089 (16)
N11A0.0200 (10)0.0260 (11)0.0233 (11)0.0063 (8)0.0033 (8)0.0053 (9)
C11A0.0187 (11)0.0319 (13)0.0225 (13)0.0069 (10)0.0038 (10)0.0006 (10)
C12A0.0229 (12)0.0250 (12)0.0182 (13)0.0080 (10)0.0052 (10)0.0009 (9)
O12A0.0305 (10)0.0562 (13)0.0173 (10)0.0205 (9)0.0065 (8)0.0066 (8)
C13A0.0326 (14)0.0391 (16)0.0386 (17)0.0149 (12)0.0115 (13)0.0007 (13)
C14A0.0445 (17)0.0403 (17)0.048 (2)0.0163 (14)0.0018 (15)0.0021 (14)
C15A0.053 (2)0.0416 (19)0.095 (3)0.0164 (16)0.040 (2)0.0052 (19)
N21A0.0202 (10)0.0318 (11)0.0158 (10)0.0089 (9)0.0064 (8)0.0045 (8)
C21A0.0212 (11)0.0304 (13)0.0164 (12)0.0081 (10)0.0069 (10)0.0001 (10)
C22A0.0205 (11)0.0329 (13)0.0190 (13)0.0100 (10)0.0077 (10)0.0005 (10)
O22A0.0369 (10)0.0325 (10)0.0183 (9)0.0089 (8)0.0111 (8)0.0011 (7)
C23A0.0234 (12)0.0357 (14)0.0254 (14)0.0128 (11)0.0045 (11)0.0002 (11)
C24A0.0323 (14)0.0316 (15)0.0442 (18)0.0136 (12)0.0088 (13)0.0027 (13)
C25A0.056 (2)0.0432 (18)0.050 (2)0.0275 (16)0.0180 (17)0.0091 (15)
C26A0.069 (2)0.054 (2)0.040 (2)0.0359 (19)0.0004 (17)0.0127 (16)
N31A0.0240 (10)0.0282 (11)0.0152 (10)0.0057 (9)0.0061 (8)0.0007 (8)
C31A0.0198 (11)0.0284 (13)0.0194 (12)0.0055 (10)0.0054 (10)0.0007 (10)
C32A0.0236 (12)0.0282 (13)0.0212 (13)0.0076 (10)0.0072 (10)0.0010 (10)
O32A0.0246 (9)0.0409 (10)0.0197 (9)0.0096 (8)0.0080 (7)0.0022 (8)
C33A0.0227 (12)0.0338 (14)0.0240 (13)0.0069 (11)0.0062 (10)0.0016 (11)
C34A0.0299 (13)0.0336 (14)0.0264 (14)0.0098 (11)0.0076 (11)0.0053 (11)
C35A0.0459 (17)0.0357 (16)0.0373 (18)0.0144 (13)0.0105 (14)0.0043 (13)
C36A0.057 (2)0.0443 (19)0.053 (2)0.0234 (17)0.0058 (17)0.0071 (16)
N41A0.0224 (10)0.0353 (12)0.0181 (11)0.0092 (9)0.0068 (9)0.0008 (9)
C41A0.0203 (11)0.0319 (13)0.0223 (13)0.0067 (10)0.0059 (10)0.0002 (10)
C42A0.0181 (11)0.0330 (14)0.0264 (14)0.0073 (10)0.0055 (10)0.0001 (11)
O42A0.0348 (10)0.0327 (10)0.0324 (11)0.0095 (8)0.0125 (9)0.0052 (8)
C43A0.0236 (13)0.0440 (16)0.0266 (14)0.0115 (12)0.0055 (11)0.0016 (12)
C44A0.0184 (12)0.0391 (15)0.0250 (14)0.0075 (11)0.0003 (10)0.0003 (11)
C45A0.0253 (13)0.0385 (16)0.0387 (17)0.0079 (12)0.0010 (12)0.0022 (13)
C46A0.0278 (15)0.060 (2)0.049 (2)0.0020 (14)0.0089 (14)0.0180 (16)
C47A0.0250 (15)0.089 (3)0.049 (2)0.0202 (17)0.0134 (15)0.0180 (19)
C48A0.0351 (16)0.072 (2)0.045 (2)0.0322 (16)0.0073 (14)0.0028 (17)
C49A0.0299 (14)0.0426 (16)0.0362 (16)0.0159 (12)0.0035 (12)0.0037 (13)
N51A0.0217 (10)0.0304 (11)0.0241 (12)0.0077 (9)0.0063 (9)0.0018 (9)
C51A0.0247 (13)0.0382 (15)0.0336 (16)0.0150 (12)0.0050 (12)0.0071 (12)
C52A0.0256 (13)0.0314 (14)0.0322 (15)0.0109 (11)0.0087 (11)0.0027 (11)
O52A0.0315 (10)0.0444 (12)0.0527 (14)0.0170 (9)0.0001 (10)0.0202 (10)
C53A0.0239 (13)0.058 (2)0.0418 (18)0.0123 (13)0.0063 (13)0.0173 (15)
C54A0.0264 (14)0.060 (2)0.0290 (16)0.0017 (13)0.0124 (12)0.0059 (14)
C55A0.0282 (13)0.0402 (16)0.0248 (14)0.0059 (12)0.0100 (11)0.0024 (12)
N61A0.0199 (10)0.0265 (11)0.0224 (11)0.0073 (8)0.0058 (8)0.0015 (8)
C61A0.0209 (11)0.0272 (12)0.0204 (13)0.0074 (10)0.0050 (10)0.0008 (10)
C62A0.0224 (11)0.0230 (12)0.0196 (13)0.0089 (10)0.0057 (10)0.0002 (9)
O62A0.0287 (9)0.0420 (11)0.0176 (10)0.0006 (8)0.0051 (8)0.0008 (8)
C63A0.0247 (12)0.0300 (13)0.0226 (13)0.0071 (10)0.0059 (10)0.0045 (11)
C64A0.0325 (14)0.0333 (15)0.0331 (16)0.0150 (12)0.0046 (12)0.0047 (12)
C65A0.0487 (18)0.0441 (17)0.0310 (16)0.0148 (14)0.0184 (14)0.0105 (13)
N71A0.0195 (9)0.0299 (11)0.0170 (10)0.0076 (8)0.0054 (8)0.0002 (8)
C71A0.0169 (11)0.0273 (13)0.0208 (12)0.0084 (10)0.0046 (9)0.0024 (10)
C72A0.0177 (11)0.0227 (11)0.0201 (13)0.0061 (9)0.0045 (9)0.0018 (9)
O72A0.0240 (8)0.0372 (10)0.0175 (9)0.0133 (8)0.0043 (7)0.0005 (7)
C73A0.0257 (12)0.0260 (13)0.0346 (15)0.0119 (11)0.0061 (11)0.0001 (11)
C74A0.0277 (13)0.0266 (14)0.054 (2)0.0093 (11)0.0085 (13)0.0041 (13)
C75A0.059 (2)0.0296 (17)0.096 (3)0.0112 (16)0.026 (2)0.0007 (18)
C76A0.0474 (19)0.0458 (19)0.061 (2)0.0117 (15)0.0211 (17)0.0229 (17)
N81A0.0205 (9)0.0274 (10)0.0161 (10)0.0112 (8)0.0045 (8)0.0034 (8)
C81A0.0190 (11)0.0253 (12)0.0189 (12)0.0097 (9)0.0052 (9)0.0045 (9)
C82A0.0192 (11)0.0274 (12)0.0212 (13)0.0116 (10)0.0060 (10)0.0059 (10)
O82A0.0230 (8)0.0323 (9)0.0197 (9)0.0088 (7)0.0076 (7)0.0025 (7)
C83A0.0250 (12)0.0262 (13)0.0281 (14)0.0108 (10)0.0094 (11)0.0040 (10)
C84A0.0262 (13)0.0280 (13)0.0312 (15)0.0084 (11)0.0107 (11)0.0068 (11)
C85A0.0364 (15)0.0388 (16)0.0359 (17)0.0130 (12)0.0189 (13)0.0155 (13)
C86A0.0503 (19)0.0308 (16)0.055 (2)0.0017 (14)0.0239 (17)0.0013 (14)
N91A0.0186 (10)0.0342 (12)0.0169 (11)0.0065 (9)0.0047 (8)0.0035 (9)
C91A0.0187 (11)0.0351 (14)0.0206 (13)0.0069 (10)0.0066 (10)0.0062 (10)
C92A0.0195 (11)0.0341 (14)0.0203 (13)0.0022 (10)0.0013 (10)0.0043 (11)
O92A0.0416 (11)0.0441 (11)0.0270 (11)0.0215 (10)0.0053 (9)0.0038 (9)
C93A0.0209 (12)0.0365 (14)0.0204 (13)0.0067 (11)0.0022 (10)0.0052 (11)
C94A0.0213 (12)0.0356 (14)0.0187 (12)0.0086 (10)0.0015 (10)0.0067 (10)
C95A0.0405 (16)0.0358 (16)0.051 (2)0.0113 (13)0.0178 (15)0.0075 (14)
C96A0.0488 (19)0.0371 (18)0.070 (3)0.0064 (15)0.0227 (19)0.0144 (17)
C97A0.0309 (15)0.0475 (18)0.050 (2)0.0063 (13)0.0162 (14)0.0219 (15)
C98A0.0263 (13)0.0605 (19)0.0305 (16)0.0216 (14)0.0090 (12)0.0173 (14)
C99A0.0227 (12)0.0387 (15)0.0274 (14)0.0127 (11)0.0019 (11)0.0080 (11)
N01A0.0220 (10)0.0368 (12)0.0226 (11)0.0062 (9)0.0044 (9)0.0075 (9)
C01A0.0345 (14)0.0304 (14)0.0240 (14)0.0073 (12)0.0029 (12)0.0074 (11)
C02A0.0303 (13)0.0270 (13)0.0216 (13)0.0091 (11)0.0051 (11)0.0032 (10)
O02A0.0407 (11)0.0286 (10)0.0291 (11)0.0129 (8)0.0007 (9)0.0065 (8)
C03A0.0327 (15)0.0452 (18)0.0307 (16)0.0033 (13)0.0026 (13)0.0138 (13)
C04A0.0286 (14)0.064 (2)0.0261 (15)0.0092 (14)0.0127 (12)0.0127 (14)
C05A0.0275 (14)0.063 (2)0.0240 (15)0.0162 (14)0.0097 (12)0.0093 (13)
N11B0.0267 (10)0.0260 (10)0.0182 (10)0.0149 (9)0.0066 (8)0.0000 (8)
C11B0.0291 (12)0.0281 (13)0.0164 (12)0.0161 (11)0.0082 (10)0.0030 (10)
C12B0.0261 (12)0.0290 (13)0.0193 (13)0.0148 (10)0.0087 (10)0.0024 (10)
O12B0.0624 (13)0.0332 (10)0.0210 (10)0.0265 (10)0.0183 (9)0.0066 (8)
C13B0.0266 (12)0.0313 (13)0.0182 (12)0.0137 (11)0.0073 (10)0.0039 (10)
C14B0.0286 (13)0.0429 (16)0.0278 (14)0.0175 (12)0.0081 (11)0.0074 (12)
C15B0.0319 (13)0.0279 (13)0.0310 (15)0.0113 (11)0.0096 (12)0.0056 (11)
N21B0.0329 (11)0.0242 (10)0.0167 (10)0.0134 (9)0.0071 (9)0.0035 (8)
C21B0.0277 (12)0.0241 (12)0.0222 (13)0.0118 (10)0.0064 (10)0.0037 (10)
C22B0.0285 (12)0.0177 (11)0.0229 (13)0.0086 (10)0.0080 (10)0.0037 (9)
O22B0.0398 (10)0.0349 (10)0.0218 (9)0.0212 (9)0.0109 (8)0.0040 (8)
C23B0.0311 (13)0.0287 (14)0.0287 (14)0.0125 (11)0.0048 (11)0.0018 (11)
C24B0.0320 (14)0.0256 (14)0.0469 (18)0.0104 (11)0.0079 (13)0.0031 (12)
C25B0.0444 (17)0.0320 (15)0.051 (2)0.0117 (13)0.0139 (15)0.0126 (14)
C26B0.0435 (17)0.0294 (16)0.064 (2)0.0075 (13)0.0096 (17)0.0034 (15)
N31B0.0244 (10)0.0239 (10)0.0207 (11)0.0096 (8)0.0100 (8)0.0041 (8)
C31B0.0254 (12)0.0258 (12)0.0199 (12)0.0117 (10)0.0090 (10)0.0041 (10)
C32B0.0201 (11)0.0241 (12)0.0205 (13)0.0096 (9)0.0081 (9)0.0027 (9)
O32B0.0283 (9)0.0265 (9)0.0210 (9)0.0105 (7)0.0104 (7)0.0043 (7)
C33B0.0256 (12)0.0279 (13)0.0239 (13)0.0087 (10)0.0069 (10)0.0036 (10)
C34B0.0305 (13)0.0252 (13)0.0278 (14)0.0089 (11)0.0089 (11)0.0049 (11)
C35B0.0407 (16)0.0343 (15)0.0372 (17)0.0093 (13)0.0195 (14)0.0089 (12)
C36B0.0475 (18)0.0314 (16)0.0393 (18)0.0017 (13)0.0068 (15)0.0007 (13)
N41B0.0335 (11)0.0263 (11)0.0221 (11)0.0146 (9)0.0141 (9)0.0075 (9)
C41B0.0295 (13)0.0249 (12)0.0209 (13)0.0129 (10)0.0105 (10)0.0051 (10)
C42B0.0292 (13)0.0224 (12)0.0238 (13)0.0116 (10)0.0108 (11)0.0040 (10)
O42B0.0319 (10)0.0394 (10)0.0255 (10)0.0168 (8)0.0103 (8)0.0079 (8)
C43B0.0334 (13)0.0249 (13)0.0302 (14)0.0130 (11)0.0162 (12)0.0050 (11)
C44B0.0357 (14)0.0291 (13)0.0235 (13)0.0151 (11)0.0113 (11)0.0018 (10)
C45B0.0413 (16)0.0334 (15)0.0413 (18)0.0164 (13)0.0219 (14)0.0052 (12)
C46B0.0357 (16)0.0435 (18)0.059 (2)0.0076 (14)0.0228 (16)0.0112 (16)
C47B0.0369 (17)0.091 (3)0.046 (2)0.0322 (19)0.0046 (16)0.022 (2)
C48B0.065 (2)0.100 (3)0.0315 (18)0.060 (2)0.0045 (17)0.0009 (19)
C49B0.059 (2)0.060 (2)0.0311 (16)0.0397 (17)0.0186 (15)0.0118 (14)
N51B0.0278 (10)0.0248 (10)0.0213 (11)0.0122 (9)0.0116 (9)0.0038 (8)
C51B0.0285 (12)0.0221 (12)0.0252 (13)0.0097 (10)0.0139 (11)0.0045 (10)
C52B0.0241 (12)0.0261 (12)0.0224 (13)0.0103 (10)0.0078 (10)0.0039 (10)
O52B0.0354 (10)0.0299 (10)0.0424 (12)0.0107 (8)0.0254 (9)0.0031 (8)
C53B0.0426 (15)0.0262 (13)0.0269 (14)0.0151 (12)0.0202 (12)0.0087 (11)
C54B0.0416 (15)0.0350 (14)0.0265 (14)0.0209 (12)0.0161 (12)0.0122 (11)
C55B0.0353 (14)0.0294 (13)0.0246 (13)0.0193 (11)0.0116 (11)0.0081 (10)
N61B0.0252 (10)0.0253 (10)0.0219 (11)0.0116 (8)0.0110 (9)0.0042 (8)
C61B0.0275 (12)0.0233 (12)0.0221 (13)0.0128 (10)0.0106 (10)0.0057 (10)
C62B0.0262 (12)0.0225 (12)0.0212 (13)0.0101 (10)0.0089 (10)0.0021 (10)
O62B0.0412 (11)0.0510 (12)0.0296 (11)0.0277 (10)0.0215 (9)0.0181 (9)
C63B0.0287 (13)0.0291 (13)0.0240 (13)0.0116 (11)0.0069 (11)0.0017 (10)
C64B0.0322 (14)0.0421 (16)0.0370 (17)0.0179 (13)0.0013 (13)0.0017 (13)
C65B0.0360 (15)0.0283 (14)0.0356 (16)0.0090 (12)0.0063 (13)0.0018 (12)
N71B0.0276 (10)0.0241 (10)0.0227 (11)0.0136 (9)0.0125 (9)0.0088 (8)
C71B0.0301 (12)0.0233 (12)0.0210 (13)0.0136 (10)0.0103 (10)0.0073 (10)
C72B0.0240 (11)0.0265 (12)0.0189 (12)0.0132 (10)0.0076 (10)0.0057 (10)
O72B0.0431 (10)0.0333 (10)0.0236 (10)0.0215 (9)0.0195 (8)0.0090 (8)
C73B0.0279 (13)0.0289 (13)0.0326 (15)0.0099 (11)0.0079 (11)0.0105 (11)
C74B0.0274 (13)0.0285 (13)0.0319 (15)0.0098 (11)0.0051 (11)0.0083 (11)
C75B0.0397 (15)0.0363 (15)0.0332 (16)0.0165 (13)0.0006 (13)0.0037 (12)
C76B0.0351 (16)0.0534 (19)0.050 (2)0.0211 (15)0.0067 (14)0.0168 (16)
N81B0.0262 (10)0.0204 (10)0.0177 (10)0.0090 (8)0.0086 (8)0.0010 (8)
C81B0.0250 (12)0.0218 (12)0.0187 (12)0.0107 (10)0.0054 (10)0.0023 (9)
C82B0.0224 (11)0.0186 (11)0.0179 (12)0.0075 (9)0.0042 (10)0.0014 (9)
O82B0.0259 (8)0.0261 (9)0.0200 (9)0.0109 (7)0.0080 (7)0.0042 (7)
C83B0.0253 (12)0.0253 (12)0.0301 (14)0.0098 (10)0.0060 (11)0.0066 (10)
C84B0.0314 (13)0.0297 (13)0.0371 (15)0.0133 (11)0.0013 (12)0.0091 (11)
C85B0.040 (2)0.038 (2)0.028 (2)0.018 (2)0.0012 (19)0.0039 (18)
C86B0.032 (2)0.059 (3)0.059 (3)0.023 (2)0.007 (2)0.027 (3)
C85'0.054 (5)0.050 (5)0.033 (5)0.019 (4)0.008 (4)0.008 (4)
C86'0.052 (5)0.073 (6)0.060 (6)0.035 (5)0.004 (5)0.009 (5)
N91B0.0256 (10)0.0326 (11)0.0153 (10)0.0148 (9)0.0062 (8)0.0034 (8)
C91B0.0249 (12)0.0293 (13)0.0183 (12)0.0143 (10)0.0070 (10)0.0055 (10)
C92B0.0218 (11)0.0271 (13)0.0203 (13)0.0111 (10)0.0058 (10)0.0053 (10)
O92B0.0442 (11)0.0248 (10)0.0228 (10)0.0110 (8)0.0075 (8)0.0063 (7)
C93B0.0272 (13)0.0455 (16)0.0211 (13)0.0196 (12)0.0085 (11)0.0054 (11)
C94B0.0240 (12)0.0427 (15)0.0215 (13)0.0175 (11)0.0086 (10)0.0053 (11)
C95B0.0230 (12)0.0320 (14)0.0291 (14)0.0065 (10)0.0069 (11)0.0060 (11)
C96B0.0252 (13)0.0419 (16)0.0278 (15)0.0091 (12)0.0031 (11)0.0043 (12)
C97B0.0362 (15)0.0527 (18)0.0291 (16)0.0240 (14)0.0048 (12)0.0112 (13)
C98B0.0456 (17)0.0445 (17)0.0368 (17)0.0272 (15)0.0086 (14)0.0066 (13)
C99B0.0363 (15)0.0457 (17)0.0296 (15)0.0215 (13)0.0046 (12)0.0021 (13)
N01B0.0238 (10)0.0246 (10)0.0171 (10)0.0113 (8)0.0058 (8)0.0033 (8)
C01B0.0228 (11)0.0277 (12)0.0169 (12)0.0087 (10)0.0040 (10)0.0018 (10)
C02B0.0268 (12)0.0229 (12)0.0154 (12)0.0086 (10)0.0076 (10)0.0050 (9)
O02B0.0319 (9)0.0321 (10)0.0200 (9)0.0120 (8)0.0065 (8)0.0032 (7)
C03B0.0319 (13)0.0399 (15)0.0194 (13)0.0191 (12)0.0039 (11)0.0079 (11)
C04B0.0351 (14)0.0342 (14)0.0251 (14)0.0174 (12)0.0097 (11)0.0127 (11)
C05B0.0308 (13)0.0257 (13)0.0250 (14)0.0111 (11)0.0089 (11)0.0088 (10)
N11C0.0298 (11)0.0228 (10)0.0273 (12)0.0138 (9)0.0139 (9)0.0060 (9)
C11C0.0323 (13)0.0252 (13)0.0242 (13)0.0138 (11)0.0141 (11)0.0056 (10)
C12C0.0271 (12)0.0260 (12)0.0202 (12)0.0149 (10)0.0099 (10)0.0059 (10)
O12C0.0325 (9)0.0265 (9)0.0244 (9)0.0117 (8)0.0146 (8)0.0040 (7)
C13C0.0463 (16)0.0297 (14)0.0224 (14)0.0176 (12)0.0124 (12)0.0051 (11)
C14C0.0535 (18)0.0450 (17)0.0256 (15)0.0244 (15)0.0094 (14)0.0021 (13)
C15C0.0544 (19)0.0561 (19)0.0289 (16)0.0368 (16)0.0089 (14)0.0095 (14)
N21C0.0326 (11)0.0239 (11)0.0230 (11)0.0134 (9)0.0164 (9)0.0053 (8)
C21C0.0283 (12)0.0269 (12)0.0166 (12)0.0113 (10)0.0081 (10)0.0012 (10)
C22C0.0368 (14)0.0220 (12)0.0237 (13)0.0132 (11)0.0138 (11)0.0030 (10)
O22C0.0837 (17)0.0550 (13)0.0380 (12)0.0523 (13)0.0426 (12)0.0277 (10)
C23C0.0413 (11)0.0563 (12)0.0395 (12)0.0132 (9)0.0123 (9)0.0037 (9)
C24C0.035 (2)0.034 (2)0.032 (2)0.0112 (18)0.0006 (18)0.0033 (18)
C25C0.041 (3)0.058 (4)0.036 (3)0.017 (3)0.006 (2)0.015 (3)
C26C0.037 (3)0.081 (4)0.038 (3)0.007 (3)0.000 (2)0.014 (3)
C24'0.030 (4)0.034 (4)0.021 (4)0.014 (3)0.000 (3)0.004 (3)
C25'0.048 (6)0.043 (7)0.021 (5)0.017 (6)0.004 (4)0.002 (5)
C26'0.032 (5)0.058 (7)0.048 (6)0.019 (5)0.002 (4)0.008 (5)
N31C0.0369 (11)0.0247 (10)0.0200 (11)0.0157 (9)0.0139 (9)0.0056 (8)
C31C0.0390 (14)0.0258 (13)0.0221 (13)0.0175 (11)0.0111 (11)0.0040 (10)
C32C0.0346 (13)0.0252 (13)0.0209 (13)0.0183 (11)0.0075 (11)0.0061 (10)
O32C0.0347 (9)0.0264 (9)0.0200 (9)0.0157 (8)0.0105 (8)0.0043 (7)
C33C0.0385 (15)0.0361 (15)0.0325 (16)0.0204 (13)0.0072 (13)0.0004 (12)
C34C0.0426 (17)0.0500 (19)0.0335 (17)0.0120 (15)0.0079 (14)0.0062 (14)
C35C0.058 (2)0.0422 (19)0.056 (2)0.0041 (16)0.0222 (19)0.0173 (16)
C36C0.048 (2)0.074 (3)0.040 (2)0.0138 (19)0.0027 (16)0.0091 (18)
N41C0.0400 (12)0.0280 (11)0.0188 (11)0.0150 (10)0.0127 (9)0.0053 (9)
C41C0.0318 (13)0.0256 (12)0.0221 (13)0.0140 (11)0.0095 (11)0.0061 (10)
C42C0.0258 (12)0.0292 (13)0.0243 (14)0.0119 (11)0.0090 (11)0.0072 (10)
O42C0.0474 (11)0.0429 (11)0.0338 (11)0.0315 (10)0.0143 (9)0.0122 (9)
C43C0.0371 (15)0.0347 (15)0.0284 (15)0.0133 (12)0.0154 (12)0.0097 (12)
C44C0.0306 (13)0.0327 (14)0.0308 (15)0.0094 (11)0.0164 (12)0.0109 (11)
C45C0.0386 (15)0.0353 (15)0.0391 (17)0.0144 (12)0.0163 (13)0.0159 (13)
C46C0.064 (2)0.0348 (17)0.059 (2)0.0210 (16)0.0304 (19)0.0129 (15)
C47C0.062 (2)0.0355 (17)0.052 (2)0.0049 (16)0.0178 (19)0.0002 (15)
C48C0.0393 (17)0.054 (2)0.0383 (19)0.0016 (15)0.0072 (15)0.0065 (15)
C49C0.0278 (13)0.0406 (16)0.0413 (17)0.0099 (12)0.0141 (13)0.0116 (13)
N51C0.0247 (10)0.0286 (11)0.0201 (11)0.0120 (9)0.0063 (9)0.0066 (9)
C51C0.0271 (12)0.0334 (14)0.0200 (13)0.0124 (11)0.0038 (10)0.0059 (10)
C52C0.0307 (13)0.0334 (14)0.0189 (13)0.0173 (11)0.0087 (10)0.0075 (10)
O52C0.0374 (10)0.0477 (12)0.0195 (10)0.0185 (9)0.0082 (8)0.0120 (8)
C53C0.0327 (14)0.0335 (14)0.0284 (15)0.0178 (12)0.0131 (12)0.0083 (11)
C54C0.0452 (16)0.0344 (15)0.0271 (15)0.0185 (13)0.0107 (13)0.0012 (12)
C55C0.0420 (16)0.0363 (15)0.0250 (15)0.0132 (13)0.0029 (12)0.0014 (12)
N61C0.0311 (11)0.0260 (11)0.0177 (11)0.0119 (9)0.0091 (9)0.0066 (8)
C61C0.0326 (13)0.0241 (12)0.0209 (13)0.0130 (10)0.0129 (11)0.0057 (10)
C62C0.0259 (12)0.0271 (13)0.0196 (13)0.0114 (10)0.0109 (10)0.0059 (10)
O62C0.0422 (10)0.0305 (9)0.0189 (9)0.0188 (8)0.0134 (8)0.0059 (7)
C63C0.0285 (13)0.0268 (13)0.0282 (14)0.0115 (11)0.0108 (11)0.0041 (10)
C64C0.0393 (15)0.0344 (15)0.0449 (18)0.0207 (13)0.0114 (14)0.0058 (13)
C65C0.0375 (15)0.0375 (16)0.055 (2)0.0154 (13)0.0258 (15)0.0110 (14)
N71C0.0409 (12)0.0249 (11)0.0175 (11)0.0169 (10)0.0096 (9)0.0025 (8)
C71C0.0393 (14)0.0262 (13)0.0194 (13)0.0193 (11)0.0121 (11)0.0046 (10)
C72C0.0381 (14)0.0270 (13)0.0242 (13)0.0223 (11)0.0158 (11)0.0091 (10)
O72C0.0497 (12)0.0402 (11)0.0289 (11)0.0238 (10)0.0242 (9)0.0108 (8)
C73C0.0437 (15)0.0372 (15)0.0194 (13)0.0232 (13)0.0077 (12)0.0058 (11)
C74C0.0431 (16)0.0340 (15)0.0315 (16)0.0219 (13)0.0026 (13)0.0048 (12)
C75C0.075 (2)0.057 (2)0.0314 (17)0.0485 (19)0.0065 (16)0.0025 (15)
C76C0.071 (2)0.063 (2)0.0406 (19)0.047 (2)0.0163 (17)0.0208 (16)
N81C0.0305 (11)0.0379 (12)0.0231 (11)0.0205 (10)0.0128 (9)0.0108 (9)
C81C0.0269 (12)0.0477 (16)0.0289 (14)0.0231 (12)0.0120 (11)0.0141 (12)
C82C0.0271 (13)0.0454 (16)0.0306 (15)0.0198 (13)0.0081 (12)0.0076 (12)
O82C0.0242 (10)0.0547 (14)0.0701 (17)0.0157 (10)0.0004 (11)0.0059 (12)
C83C0.0285 (14)0.074 (2)0.0374 (16)0.0223 (14)0.0090 (12)0.0269 (15)
C84C0.0293 (15)0.077 (2)0.071 (2)0.0190 (15)0.0108 (15)0.0522 (19)
C85C0.0361 (17)0.049 (2)0.097 (3)0.0202 (15)0.0083 (18)0.037 (2)
C86C0.053 (2)0.157 (5)0.091 (3)0.053 (3)0.029 (2)0.092 (3)
N91C0.0226 (10)0.0316 (11)0.0280 (12)0.0130 (9)0.0056 (9)0.0047 (9)
C91C0.0259 (12)0.0296 (13)0.0279 (14)0.0113 (11)0.0055 (11)0.0045 (11)
C92C0.0270 (13)0.0241 (13)0.0319 (15)0.0104 (10)0.0081 (11)0.0082 (11)
O92C0.0281 (10)0.0468 (12)0.0365 (12)0.0166 (9)0.0045 (9)0.0014 (9)
C93C0.0333 (14)0.0359 (15)0.0304 (15)0.0167 (12)0.0097 (12)0.0082 (12)
C94C0.0323 (14)0.0486 (17)0.0215 (14)0.0140 (13)0.0067 (11)0.0066 (12)
C95C0.0439 (17)0.0543 (19)0.0269 (15)0.0264 (15)0.0082 (13)0.0050 (13)
C96C0.053 (2)0.088 (3)0.0260 (16)0.043 (2)0.0066 (15)0.0033 (17)
C97C0.0367 (18)0.121 (4)0.0286 (18)0.032 (2)0.0054 (15)0.000 (2)
C98C0.0339 (17)0.088 (3)0.040 (2)0.0003 (18)0.0100 (16)0.004 (2)
C99C0.0438 (18)0.053 (2)0.0367 (18)0.0088 (15)0.0122 (15)0.0053 (15)
N01C0.0241 (10)0.0286 (11)0.0300 (12)0.0129 (9)0.0094 (9)0.0073 (9)
C01C0.0318 (13)0.0275 (13)0.0337 (15)0.0175 (11)0.0121 (12)0.0082 (11)
C02C0.0248 (12)0.0267 (13)0.0231 (13)0.0123 (10)0.0050 (10)0.0014 (10)
O02C0.0341 (10)0.0332 (10)0.0330 (11)0.0199 (8)0.0150 (8)0.0047 (8)
C03C0.0404 (16)0.0257 (14)0.0479 (19)0.0121 (12)0.0166 (14)0.0019 (12)
C04C0.0340 (14)0.0422 (17)0.0361 (17)0.0127 (13)0.0027 (13)0.0059 (13)
C05C0.0268 (13)0.0444 (16)0.0318 (16)0.0149 (12)0.0049 (12)0.0025 (13)
Geometric parameters (Å, º) top
O1W—H11W0.9613 (19)C46B—C47B1.364 (6)
O1W—H12W0.840 (2)C46B—H46B0.9500
O2W—H21W0.9640 (19)C47B—C48B1.392 (6)
O2W—H22W0.9865 (18)C47B—H47B0.9500
O3W—H31W1.092 (2)C48B—C49B1.386 (5)
O3W—H32W1.051 (2)C48B—H48B0.9500
O4W—H41W1.044 (4)C49B—H49B0.9500
O4W—H42W1.077 (4)N51B—C51B1.459 (3)
O5W—H51W0.961 (5)N51B—C55B1.471 (3)
O5W—H52W0.912 (4)C51B—C53B1.531 (4)
O1D—C1D1.438 (4)C51B—C52B1.545 (3)
O1D—H1D0.9370 (18)C51B—H51B1.0000
C1D—C3D1.503 (4)C52B—O52B1.234 (3)
C1D—C2D1.511 (5)C52B—N61B1.336 (3)
C1D—H1D11.0000C53B—C54B1.524 (4)
C2D—H2D10.9800C53B—H53C0.9900
C2D—H2D20.9800C53B—H53D0.9900
C2D—H2D30.9800C54B—C55B1.539 (4)
C3D—H3D10.9800C54B—H54C0.9900
C3D—H3D20.9800C54B—H54D0.9900
C3D—H3D30.9800C55B—H55C0.9900
O1E—C1E1.380 (5)C55B—H55D0.9900
O1E—H1E0.934 (2)N61B—C61B1.458 (3)
C1E—C3E1.456 (6)N61B—H61C0.8800
C1E—C2E1.436 (6)C61B—C62B1.531 (3)
C1E—H1E11.0000C61B—C63B1.538 (4)
C2E—H2E10.9800C61B—H61D1.0000
C2E—H2E20.9800C62B—O62B1.229 (3)
C2E—H2E30.9800C62B—N71B1.333 (3)
C3E—H3E10.9800C63B—C64B1.523 (4)
C3E—H3E20.9800C63B—C65B1.531 (4)
C3E—H3E30.9800C63B—H63B1.0000
O1F—C1F1.415 (5)C64B—H64D0.9800
O1F—H1F1.093 (3)C64B—H64E0.9800
C1F—C2F1.450 (6)C64B—H64F0.9800
C1F—C3F1.488 (8)C65B—H65D0.9800
C1F—H1F11.0000C65B—H65E0.9800
C2F—H2F10.9800C65B—H65F0.9800
C2F—H2F20.9800N71B—C71B1.455 (3)
C2F—H2F30.9800N71B—H71C0.8800
C3F—H3F10.9800C71B—C72B1.530 (3)
C3F—H3F20.9800C71B—C73B1.533 (4)
C3F—H3F30.9800C71B—H71D1.0000
O1G—C1G1.453 (7)C72B—O72B1.237 (3)
O1G—C1G'1.468 (8)C72B—N81B1.332 (3)
O1G—H1G0.987 (3)C73B—C74B1.537 (4)
C1Ga—C2G1.522 (9)C73B—H73C0.9900
C1Ga—C3G1.533 (12)C73B—H73D0.9900
C1Ga—H1G11.0000C74B—C75B1.523 (4)
C2Ga—H2G10.9800C74B—C76B1.526 (4)
C2Ga—H2G20.9800C74B—H74B1.0000
C2Ga—H2G30.9800C75B—H75D0.9800
C3Ga—H3G10.9800C75B—H75E0.9800
C3Ga—H3G20.9800C75B—H75F0.9800
C3Ga—H3G30.9800C76B—H76D0.9800
C1G'b—C2G'1.503 (11)C76B—H76E0.9800
C1G'b—C3G'1.516 (13)C76B—H76F0.9800
C1G'b—H1G'1.0000N81B—C81B1.462 (3)
C2G'b—H2G40.9800N81B—H81C0.8800
C2G'b—H2G50.9800C81B—C83B1.532 (3)
C2G'b—H2G60.9800C81B—C82B1.532 (3)
C3G'b—H3G40.9800C81B—H81D1.0000
C3G'b—H3G50.9800C82B—O82B1.232 (3)
C3G'b—H3G60.9800C82B—N91B1.339 (3)
N11A—C02A1.344 (3)C83B—C84B1.519 (4)
N11A—C11A1.457 (3)C83B—H83C0.9900
N11A—H11A0.8800C83B—H83D0.9900
C11A—C12A1.520 (3)C84B—C85B1.472 (5)
C11A—C13A1.565 (4)C84B—C86'1.441 (11)
C11A—H11B1.0000C84B—C85'1.584 (10)
C12A—O12A1.232 (3)C84B—C86B1.553 (5)
C12A—N21A1.334 (3)C84B—H84B1.0000
C13A—C14A1.504 (4)C84B—H84'1.0000
C13A—C15A1.524 (4)C85Ba—H85D0.9800
C13A—H13A1.0000C85Ba—H85E0.9800
C14A—H14A0.9800C85Ba—H85F0.9800
C14A—H14B0.9800C86Ba—H86D0.9800
C14A—H14C0.9800C86Ba—H86E0.9800
C15A—H15A0.9800C86Ba—H86F0.9800
C15A—H15B0.9800C85'b—H85G0.9800
C15A—H15C0.9800C85'b—H85H0.9800
N21A—C21A1.463 (3)C85'b—H85I0.9800
N21A—H21A0.8800C86'b—H86G0.9800
C21A—C23A1.529 (4)C86'b—H86H0.9800
C21A—C22A1.527 (4)C86'b—H86I0.9800
C21A—H21B1.0000N91B—C91B1.458 (3)
C22A—O22A1.237 (3)N91B—H91C0.8800
C22A—N31A1.338 (3)C91B—C92B1.531 (3)
C23A—C24A1.535 (4)C91B—C93B1.537 (3)
C23A—H23A0.9900C91B—H91D1.0000
C23A—H23B0.9900C92B—O92B1.225 (3)
C24A—C26A1.516 (5)C92B—N01B1.346 (3)
C24A—C25A1.522 (4)C93B—C94B1.511 (4)
C24A—H24A1.0000C93B—H93C0.9900
C25A—H25A0.9800C93B—H93D0.9900
C25A—H25B0.9800C94B—C99B1.384 (4)
C25A—H25C0.9800C94B—C95B1.397 (4)
C26A—H26A0.9800C95B—C96B1.379 (4)
C26A—H26B0.9800C95B—H95B0.9500
C26A—H26C0.9800C96B—C97B1.375 (4)
N31A—C31A1.463 (3)C96B—H96B0.9500
N31A—H31A0.8800C97B—C98B1.387 (4)
C31A—C32A1.525 (3)C97B—H97B0.9500
C31A—C33A1.534 (4)C98B—C99B1.387 (4)
C31A—H31B1.0000C98B—H98B0.9500
C32A—O32A1.233 (3)C99B—H99B0.9500
C32A—N41A1.333 (3)N01B—C01B1.470 (3)
C33A—C34A1.531 (4)N01B—C05B1.475 (3)
C33A—H33A0.9900C01B—C02B1.531 (3)
C33A—H33B0.9900C01B—C03B1.530 (3)
C34A—C35A1.512 (4)C01B—H01B1.0000
C34A—C36A1.517 (4)C02B—O02B1.243 (3)
C34A—H34A1.0000C03B—C04B1.525 (4)
C35A—H35A0.9800C03B—H03C0.9900
C35A—H35B0.9800C03B—H03D0.9900
C35A—H35C0.9800C04B—C05B1.526 (4)
C36A—H36A0.9800C04B—H04C0.9900
C36A—H36B0.9800C04B—H04D0.9900
C36A—H36C0.9800C05B—H05C0.9900
N41A—C41A1.463 (3)C05B—H05D0.9900
N41A—H41A0.8800N11C—C02C1.345 (3)
C41A—C43A1.534 (4)N11C—C11C1.458 (3)
C41A—C42A1.538 (4)N11C—H11E0.8800
C41A—H41B1.0000C11C—C12C1.519 (3)
C42A—O42A1.232 (3)C11C—C13C1.550 (4)
C42A—N51A1.337 (3)C11C—H11F1.0000
C43A—C44A1.519 (4)C12C—O12C1.235 (3)
C43A—H43A0.9900C12C—N21C1.336 (3)
C43A—H43B0.9900C13C—C14C1.525 (4)
C44A—C49A1.382 (4)C13C—C15C1.513 (4)
C44A—C45A1.390 (4)C13C—H13C1.0000
C45A—C46A1.388 (4)C14C—H14G0.9800
C45A—H45A0.9500C14C—H14H0.9800
C46A—C47A1.374 (6)C14C—H14I0.9800
C46A—H46A0.9500C15C—H15G0.9800
C47A—C48A1.383 (5)C15C—H15H0.9800
C47A—H47A0.9500C15C—H15I0.9800
C48A—C49A1.393 (4)N21C—C21C1.453 (3)
C48A—H48A0.9500N21C—H21E0.8800
C49A—H49A0.9500C21C—C22C1.523 (4)
N51A—C55A1.470 (4)C21C—C23C1.532 (4)
N51A—C51A1.465 (3)C21C—H21F1.0000
C51A—C53A1.514 (4)C22C—O22C1.222 (3)
C51A—C52A1.538 (4)C22C—N31C1.336 (3)
C51A—H51A1.0000C23C—C24'1.333 (8)
C52A—O52A1.232 (3)C23C—C24C1.429 (5)
C52A—N61A1.340 (3)C23C—H23E0.9900
C53A—C54A1.521 (5)C23C—H23F0.9900
C53A—H53A0.9900C23C—H23G0.9900
C53A—H53B0.9900C23C—H23H0.9900
C54A—C55A1.533 (4)C24Ca—C25C1.530 (7)
C54A—H54A0.9900C24Ca—C26C1.537 (6)
C54A—H54B0.9900C24Ca—H24C1.0000
C55A—H55A0.9900C25Ca—H25G0.9800
C55A—H55B0.9900C25Ca—H25H0.9800
N61A—C61A1.455 (3)C25Ca—H25I0.9800
N61A—H61A0.8800C26Ca—H26G0.9800
C61A—C62A1.538 (3)C26Ca—H26H0.9800
C61A—C63A1.545 (4)C26Ca—H26I0.9800
C61A—H61B1.0000C24'b—C25'1.514 (12)
C62A—O62A1.232 (3)C24'b—C26'1.515 (11)
C62A—N71A1.332 (3)C24'b—H24'1.0000
C63A—C64A1.534 (4)C25'b—H25J0.9800
C63A—C65A1.528 (4)C25'b—H25K0.9800
C63A—H63A1.0000C25'b—H25L0.9800
C64A—H64A0.9800C26'b—H26J0.9800
C64A—H64B0.9800C26'b—H26K0.9800
C64A—H64C0.9800C26'b—H26L0.9800
C65A—H65A0.9800N31C—C31C1.457 (3)
C65A—H65B0.9800N31C—H31E0.8800
C65A—H65C0.9800C31C—C32C1.532 (3)
N71A—C71A1.461 (3)C31C—C33C1.527 (4)
N71A—H71A0.8800C31C—H31F1.0000
C71A—C73A1.525 (3)C32C—O32C1.234 (3)
C71A—C72A1.528 (3)C32C—N41C1.334 (3)
C71A—H71B1.0000C33C—C34C1.520 (4)
C72A—O72A1.238 (3)C33C—H33E0.9900
C72A—N81A1.333 (3)C33C—H33F0.9900
C73A—C74A1.536 (4)C34C—C35C1.494 (5)
C73A—H73A0.9900C34C—C36C1.527 (5)
C73A—H73B0.9900C34C—H34C1.0000
C74A—C76A1.512 (5)C35C—H35G0.9800
C74A—C75A1.530 (4)C35C—H35H0.9800
C74A—H74A1.0000C35C—H35I0.9800
C75A—H75A0.9800C36C—H36G0.9800
C75A—H75B0.9800C36C—H36H0.9800
C75A—H75C0.9800C36C—H36I0.9800
C76A—H76A0.9800N41C—C41C1.464 (3)
C76A—H76B0.9800N41C—H41E0.8800
C76A—H76C0.9800C41C—C43C1.537 (4)
N81A—C81A1.465 (3)C41C—C42C1.533 (3)
N81A—H81A0.8800C41C—H41F1.0000
C81A—C83A1.522 (3)C42C—O42C1.227 (3)
C81A—C82A1.536 (3)C42C—N51C1.342 (3)
C81A—H81B1.0000C43C—C44C1.511 (4)
C82A—O82A1.234 (3)C43C—H43E0.9900
C82A—N91A1.333 (3)C43C—H43F0.9900
C83A—C84A1.532 (3)C44C—C49C1.397 (4)
C83A—H83A0.9900C44C—C45C1.393 (4)
C83A—H83B0.9900C45C—C46C1.384 (5)
C84A—C86A1.526 (4)C45C—H45C0.9500
C84A—C85A1.527 (4)C46C—C47C1.380 (6)
C84A—H84A1.0000C46C—H46C0.9500
C85A—H85A0.9800C47C—C48C1.385 (6)
C85A—H85B0.9800C47C—H47C0.9500
C85A—H85C0.9800C48C—C49C1.386 (5)
C86A—H86A0.9800C48C—H48C0.9500
C86A—H86B0.9800C49C—H49C0.9500
C86A—H86C0.9800N51C—C51C1.464 (3)
N91A—C91A1.457 (3)N51C—C53C1.486 (3)
N91A—H91A0.8800C51C—C55C1.527 (4)
C91A—C93A1.535 (3)C51C—C52C1.527 (4)
C91A—C92A1.544 (4)C51C—H51C1.0000
C91A—H91B1.0000C52C—O52C1.239 (3)
C92A—O92A1.230 (3)C52C—N61C1.336 (3)
C92A—N01A1.339 (3)C53C—C54C1.525 (4)
C93A—C94A1.509 (4)C53C—H53E0.9900
C93A—H93A0.9900C53C—H53F0.9900
C93A—H93B0.9900C54C—C55C1.524 (4)
C94A—C95A1.386 (4)C54C—H54E0.9900
C94A—C99A1.393 (4)C54C—H54F0.9900
C95A—C96A1.392 (5)C55C—H55E0.9900
C95A—H95A0.9500C55C—H55F0.9900
C96A—C97A1.367 (5)N61C—C61C1.457 (3)
C96A—H96A0.9500N61C—H61E0.8800
C97A—C98A1.381 (5)C61C—C62C1.530 (3)
C97A—H97A0.9500C61C—C63C1.535 (4)
C98A—C99A1.387 (4)C61C—H61F1.0000
C98A—H98A0.9500C62C—O62C1.234 (3)
C99A—H99A0.9500C62C—N71C1.333 (3)
N01A—C01A1.469 (3)C63C—C64C1.526 (4)
N01A—C05A1.475 (4)C63C—C65C1.521 (4)
C01A—C03A1.522 (4)C63C—H63C1.0000
C01A—C02A1.537 (4)C64C—H64G0.9800
C01A—H01A1.0000C64C—H64H0.9800
C02A—O02A1.220 (3)C64C—H64I0.9800
C03A—C04A1.520 (5)C65C—H65G0.9800
C03A—H03A0.9900C65C—H65H0.9800
C03A—H03B0.9900C65C—H65I0.9800
C04A—C05A1.541 (4)N71C—C71C1.459 (3)
C04A—H04A0.9900N71C—H71E0.8800
C04A—H04B0.9900C71C—C73C1.523 (4)
C05A—H05A0.9900C71C—C72C1.528 (4)
C05A—H05B0.9900C71C—H71F1.0000
N11B—C02B1.322 (3)C72C—O72C1.226 (3)
N11B—C11B1.467 (3)C72C—N81C1.342 (3)
N11B—H11C0.8800C73C—C74C1.535 (4)
C11B—C12B1.526 (3)C73C—H73E0.9900
C11B—C13B1.534 (4)C73C—H73F0.9900
C11B—H11D1.0000C74C—C75C1.521 (5)
C12B—O12B1.226 (3)C74C—C76C1.528 (4)
C12B—N21B1.343 (3)C74C—H74C1.0000
C13B—C14B1.527 (3)C75C—H75G0.9800
C13B—C15B1.533 (4)C75C—H75H0.9800
C13B—H13B1.0000C75C—H75I0.9800
C14B—H14D0.9800C76C—H76G0.9800
C14B—H14E0.9800C76C—H76H0.9800
C14B—H14F0.9800C76C—H76I0.9800
C15B—H15D0.9800N81C—C81C1.461 (4)
C15B—H15E0.9800N81C—H81E0.8800
C15B—H15F0.9800C81C—C83C1.522 (4)
N21B—C21B1.461 (3)C81C—C82C1.524 (4)
N21B—H21C0.8800C81C—H81F1.0000
C21B—C22B1.527 (3)C82C—O82C1.225 (4)
C21B—C23B1.528 (4)C82C—N91C1.348 (3)
C21B—H21D1.0000C83C—C84C1.534 (5)
C22B—O22B1.235 (3)C83C—H83E0.9900
C22B—N31B1.336 (3)C83C—H83F0.9900
C23B—C24B1.538 (4)C84C—C85C1.500 (6)
C23B—H23C0.9900C84C—C86C1.509 (6)
C23B—H23D0.9900C84C—H84C1.0000
C24B—C25B1.518 (5)C85C—H85J0.9800
C24B—C26B1.526 (4)C85C—H85K0.9800
C24B—H24B1.0000C85C—H85L0.9800
C25B—H25D0.9800C86C—H86J0.9800
C25B—H25E0.9800C86C—H86K0.9800
C25B—H25F0.9800C86C—H86L0.9800
C26B—H26D0.9800N91C—C91C1.456 (3)
C26B—H26E0.9800N91C—H91E0.8800
C26B—H26F0.9800C91C—C93C1.535 (4)
N31B—C31B1.462 (3)C91C—C92C1.534 (4)
N31B—H31C0.8800C91C—H91F1.0000
C31B—C32B1.522 (3)C92C—O92C1.223 (3)
C31B—C33B1.528 (3)C92C—N01C1.352 (4)
C31B—H31D1.0000C93C—C94C1.514 (4)
C32B—O32B1.238 (3)C93C—H93E0.9900
C32B—N41B1.339 (3)C93C—H93F0.9900
C33B—C34B1.523 (4)C94C—C99C1.390 (5)
C33B—H33C0.9900C94C—C95C1.379 (4)
C33B—H33D0.9900C95C—C96C1.391 (5)
C34B—C35B1.522 (4)C95C—H95C0.9500
C34B—C36B1.528 (4)C96C—C97C1.365 (6)
C34B—H34B1.0000C96C—H96C0.9500
C35B—H35D0.9800C97C—C98C1.378 (7)
C35B—H35E0.9800C97C—H97C0.9500
C35B—H35F0.9800C98C—C99C1.389 (5)
C36B—H36D0.9800C98C—H98C0.9500
C36B—H36E0.9800C99C—H99C0.9500
C36B—H36F0.9800N01C—C01C1.466 (3)
N41B—C41B1.458 (3)N01C—C05C1.480 (3)
N41B—H41C0.8800C01C—C02C1.530 (4)
C41B—C43B1.536 (3)C01C—C03C1.526 (4)
C41B—C42B1.541 (3)C01C—H01C1.0000
C41B—H41D1.0000C02C—O02C1.226 (3)
C42B—O42B1.221 (3)C03C—C04C1.519 (4)
C42B—N51B1.361 (3)C03C—H03E0.9900
C43B—C44B1.506 (4)C03C—H03F0.9900
C43B—H43C0.9900C04C—C05C1.516 (4)
C43B—H43D0.9900C04C—H04E0.9900
C44B—C49B1.392 (4)C04C—H04F0.9900
C44B—C45B1.393 (4)C05C—H05E0.9900
C45B—C46B1.384 (4)C05C—H05F0.9900
C45B—H45B0.9500
H11W—O1W—H12W100.4 (2)C42B—N51B—C55B126.8 (2)
H21W—O2W—H22W118.48 (19)C51B—N51B—C55B110.4 (2)
H31W—O3W—H32W104.4 (2)N51B—C51B—C53B102.3 (2)
H41W—O4W—H42W112.9 (4)N51B—C51B—C52B113.4 (2)
H51W—O5W—H52W114.2 (4)C53B—C51B—C52B108.9 (2)
C1D—O1D—H1D116.3 (2)N51B—C51B—H51B110.6
O1D—C1D—C3D110.5 (3)C53B—C51B—H51B110.6
O1D—C1D—C2D110.8 (2)C52B—C51B—H51B110.6
C3D—C1D—C2D112.0 (3)O52B—C52B—N61B124.6 (2)
O1D—C1D—H1D1107.8O52B—C52B—C51B118.5 (2)
C3D—C1D—H1D1107.8N61B—C52B—C51B116.9 (2)
C2D—C1D—H1D1107.8C54B—C53B—C51B102.0 (2)
C1D—C2D—H2D1109.5C54B—C53B—H53C111.4
C1D—C2D—H2D2109.5C51B—C53B—H53C111.4
H2D1—C2D—H2D2109.5C54B—C53B—H53D111.4
C1D—C2D—H2D3109.5C51B—C53B—H53D111.4
H2D1—C2D—H2D3109.5H53C—C53B—H53D109.2
H2D2—C2D—H2D3109.5C53B—C54B—C55B104.4 (2)
C1D—C3D—H3D1109.5C53B—C54B—H54C110.9
C1D—C3D—H3D2109.5C55B—C54B—H54C110.9
H3D1—C3D—H3D2109.5C53B—C54B—H54D110.9
C1D—C3D—H3D3109.5C55B—C54B—H54D110.9
H3D1—C3D—H3D3109.5H54C—C54B—H54D108.9
H3D2—C3D—H3D3109.5N51B—C55B—C54B104.4 (2)
C1E—O1E—H1E116.1 (3)N51B—C55B—H55C110.9
O1E—C1E—C3E112.6 (4)C54B—C55B—H55C110.9
O1E—C1E—C2E116.1 (4)N51B—C55B—H55D110.9
C3E—C1E—C2E119.0 (4)C54B—C55B—H55D110.9
O1E—C1E—H1E1101.8H55C—C55B—H55D108.9
C3E—C1E—H1E1101.8C52B—N61B—C61B122.3 (2)
C2E—C1E—H1E1101.8C52B—N61B—H61C118.9
C1E—C2E—H2E1109.5C61B—N61B—H61C118.9
C1E—C2E—H2E2109.5N61B—C61B—C62B109.0 (2)
H2E1—C2E—H2E2109.5N61B—C61B—C63B111.66 (19)
C1E—C2E—H2E3109.5C62B—C61B—C63B109.1 (2)
H2E1—C2E—H2E3109.5N61B—C61B—H61D109.0
H2E2—C2E—H2E3109.5C62B—C61B—H61D109.0
C1E—C3E—H3E1109.5C63B—C61B—H61D109.0
C1E—C3E—H3E2109.5O62B—C62B—N71B123.0 (2)
H3E1—C3E—H3E2109.5O62B—C62B—C61B120.6 (2)
C1E—C3E—H3E3109.5N71B—C62B—C61B116.4 (2)
H3E1—C3E—H3E3109.5C64B—C63B—C65B110.9 (2)
H3E2—C3E—H3E3109.5C64B—C63B—C61B111.9 (2)
C1F—O1F—H1F105.0 (2)C65B—C63B—C61B108.9 (2)
O1F—C1F—C2F115.3 (4)C64B—C63B—H63B108.4
O1F—C1F—C3F107.8 (4)C65B—C63B—H63B108.4
C2F—C1F—C3F113.2 (4)C61B—C63B—H63B108.4
O1F—C1F—H1F1106.6C63B—C64B—H64D109.5
C2F—C1F—H1F1106.6C63B—C64B—H64E109.5
C3F—C1F—H1F1106.6H64D—C64B—H64E109.5
C1F—C2F—H2F1109.5C63B—C64B—H64F109.5
C1F—C2F—H2F2109.5H64D—C64B—H64F109.5
H2F1—C2F—H2F2109.5H64E—C64B—H64F109.5
C1F—C2F—H2F3109.5C63B—C65B—H65D109.5
H2F1—C2F—H2F3109.5C63B—C65B—H65E109.5
H2F2—C2F—H2F3109.5H65D—C65B—H65E109.5
C1F—C3F—H3F1109.5C63B—C65B—H65F109.5
C1F—C3F—H3F2109.5H65D—C65B—H65F109.5
H3F1—C3F—H3F2109.5H65E—C65B—H65F109.5
C1F—C3F—H3F3109.5C62B—N71B—C71B121.3 (2)
H3F1—C3F—H3F3109.5C62B—N71B—H71C119.3
H3F2—C3F—H3F3109.5C71B—N71B—H71C119.3
C1Ga—O1G—H1G100.6 (4)N71B—C71B—C72B109.0 (2)
C1G'b—O1G—H1G130.5 (4)N71B—C71B—C73B111.2 (2)
C2Ga—C1Ga—O1G104.8 (6)C72B—C71B—C73B109.3 (2)
C2Ga—C1Ga—C3G109.6 (10)N71B—C71B—H71D109.1
O1G—C1Ga—C3G102.9 (9)C72B—C71B—H71D109.1
C2Ga—C1Ga—H1G1112.2C73B—C71B—H71D109.1
O1G—C1Ga—H1G1112.2O72B—C72B—N81B124.4 (2)
C3Ga—C1Ga—H1G1114.4O72B—C72B—C71B121.0 (2)
C1Ga—C2Ga—H2G1109.6N81B—C72B—C71B114.6 (2)
C1Ga—C2Ga—H2G2109.4C74B—C73B—C71B112.2 (2)
H2G1a—C2Ga—H2G2109.5C74B—C73B—H73C109.2
C1Ga—C2Ga—H2G3109.4C71B—C73B—H73C109.2
H2G1a—C2Ga—H2G3109.5C74B—C73B—H73D109.2
H2G2a—C2Ga—H2G3109.5C71B—C73B—H73D109.2
C1Ga—C3Ga—H3G1111.7H73C—C73B—H73D107.9
C1Ga—C3Ga—H3G2108.2C75B—C74B—C76B111.1 (2)
H3G1a—C3Ga—H3G2109.5C75B—C74B—C73B111.7 (2)
C1Ga—C3Ga—H3G3108.6C76B—C74B—C73B111.2 (2)
H3G1a—C3Ga—H3G3109.5C75B—C74B—H74B107.6
H3G2a—C3Ga—H3G3109.5C76B—C74B—H74B107.6
C2G'b—C1G'b—O1G104.7 (6)C73B—C74B—H74B107.5
C2G'b—C1G'b—C3G'111.3 (11)C74B—C75B—H75D109.5
O1G—C1G'b—C3G'112.0 (9)C74B—C75B—H75E109.5
C2G'b—C1G'b—H1G'108.8H75D—C75B—H75E109.5
O1G—C1G'b—H1G'108.8C74B—C75B—H75F109.5
C3G'b—C1G'b—H1G'110.9H75D—C75B—H75F109.5
C1G'b—C2G'b—H2G4109.4H75E—C75B—H75F109.5
C1G'b—C2G'b—H2G5109.5C74B—C76B—H76D109.5
H2G4b—C2G'b—H2G5109.5C74B—C76B—H76E109.5
C1G'b—C2G'b—H2G6109.5H76D—C76B—H76E109.5
H2G4b—C2G'b—H2G6109.5C74B—C76B—H76F109.5
H2G5b—C2G'b—H2G6109.5H76D—C76B—H76F109.5
C1G'b—C3G'b—H3G4107.3H76E—C76B—H76F109.5
C1G'b—C3G'b—H3G5109.6C72B—N81B—C81B124.4 (2)
H3G4b—C3G'b—H3G5109.5C72B—N81B—H81C117.8
C1G'b—C3G'b—H3G6111.5C81B—N81B—H81C117.8
H3G4b—C3G'b—H3G6109.5N81B—C81B—C83B109.89 (19)
H3G5b—C3G'b—H3G6109.5N81B—C81B—C82B107.35 (19)
C02A—N11A—C11A122.2 (2)C83B—C81B—C82B110.5 (2)
C02A—N11A—H11A118.9N81B—C81B—H81D109.7
C11A—N11A—H11A118.9C83B—C81B—H81D109.7
N11A—C11A—C12A112.0 (2)C82B—C81B—H81D109.7
N11A—C11A—C13A108.0 (2)O82B—C82B—N91B122.3 (2)
C12A—C11A—C13A108.3 (2)O82B—C82B—C81B121.0 (2)
N11A—C11A—H11B109.5N91B—C82B—C81B116.6 (2)
C12A—C11A—H11B109.5C84B—C83B—C81B114.9 (2)
C13A—C11A—H11B109.5C84B—C83B—H83C108.5
O12A—C12A—N21A122.6 (2)C81B—C83B—H83C108.5
O12A—C12A—C11A122.1 (2)C84B—C83B—H83D108.5
N21A—C12A—C11A115.2 (2)C81B—C83B—H83D108.5
C14A—C13A—C15A109.8 (3)H83C—C83B—H83D107.5
C14A—C13A—C11A112.2 (2)C85Ba—C84B—C83B115.2 (3)
C15A—C13A—C11A109.2 (3)C86'b—C84B—C83B117.6 (6)
C14A—C13A—H13A108.5C86'b—C84B—C85'110.0 (7)
C15A—C13A—H13A108.5C83B—C84B—C85'108.6 (4)
C11A—C13A—H13A108.5C85Ba—C84B—C86B111.2 (4)
C13A—C14A—H14A109.5C83B—C84B—C86B107.4 (3)
C13A—C14A—H14B109.5C85Ba—C84B—H84B107.6
H14A—C14A—H14B109.5C83B—C84B—H84B107.6
C13A—C14A—H14C109.5C86Ba—C84B—H84B107.6
H14A—C14A—H14C109.5C86'b—C84B—H84'106.7
H14B—C14A—H14C109.5C83B—C84B—H84'106.7
C13A—C15A—H15A109.5C85'b—C84B—H84'106.7
C13A—C15A—H15B109.5C84B—C85Ba—H85D109.5
H15A—C15A—H15B109.5C84B—C85Ba—H85E109.5
C13A—C15A—H15C109.5H85Da—C85Ba—H85E109.5
H15A—C15A—H15C109.5C84B—C85Ba—H85F109.5
H15B—C15A—H15C109.5H85Da—C85Ba—H85F109.5
C12A—N21A—C21A122.2 (2)H85Ea—C85Ba—H85F109.5
C12A—N21A—H21A118.9C84B—C86Ba—H86D109.5
C21A—N21A—H21A118.9C84B—C86Ba—H86E109.5
N21A—C21A—C23A110.0 (2)H86Da—C86Ba—H86E109.5
N21A—C21A—C22A107.85 (19)C84B—C86Ba—H86F109.5
C23A—C21A—C22A110.4 (2)H86Da—C86Ba—H86F109.5
N21A—C21A—H21B109.5H86Ea—C86Ba—H86F109.5
C23A—C21A—H21B109.5C84B—C85'b—H85G109.5
C22A—C21A—H21B109.5C84B—C85'b—H85H109.5
O22A—C22A—N31A123.0 (2)H85Gb—C85'b—H85H109.5
O22A—C22A—C21A121.0 (2)C84B—C85'b—H85I109.5
N31A—C22A—C21A115.9 (2)H85Gb—C85'b—H85I109.5
C21A—C23A—C24A115.0 (2)H85Hb—C85'b—H85I109.5
C21A—C23A—H23A108.5C84B—C86'b—H86G109.5
C24A—C23A—H23A108.5C84B—C86'b—H86H109.5
C21A—C23A—H23B108.5H86Gb—C86'b—H86H109.5
C24A—C23A—H23B108.5C84B—C86'b—H86I109.5
H23A—C23A—H23B107.5H86Gb—C86'b—H86I109.5
C26A—C24A—C25A110.1 (2)H86Hb—C86'b—H86I109.5
C26A—C24A—C23A111.8 (3)C82B—N91B—C91B118.4 (2)
C25A—C24A—C23A110.8 (2)C82B—N91B—H91C120.8
C26A—C24A—H24A108.0C91B—N91B—H91C120.8
C25A—C24A—H24A108.0N91B—C91B—C92B107.97 (19)
C23A—C24A—H24A108.0N91B—C91B—C93B108.4 (2)
C24A—C25A—H25A109.5C92B—C91B—C93B109.4 (2)
C24A—C25A—H25B109.5N91B—C91B—H91D110.3
H25A—C25A—H25B109.5C92B—C91B—H91D110.3
C24A—C25A—H25C109.5C93B—C91B—H91D110.3
H25A—C25A—H25C109.5O92B—C92B—N01B121.6 (2)
H25B—C25A—H25C109.5O92B—C92B—C91B119.7 (2)
C24A—C26A—H26A109.5N01B—C92B—C91B118.7 (2)
C24A—C26A—H26B109.5C94B—C93B—C91B111.2 (2)
H26A—C26A—H26B109.5C94B—C93B—H93C109.4
C24A—C26A—H26C109.5C91B—C93B—H93C109.4
H26A—C26A—H26C109.5C94B—C93B—H93D109.4
H26B—C26A—H26C109.5C91B—C93B—H93D109.4
C22A—N31A—C31A122.4 (2)H93C—C93B—H93D108.0
C22A—N31A—H31A118.8C99B—C94B—C95B118.6 (3)
C31A—N31A—H31A118.8C99B—C94B—C93B120.9 (3)
N31A—C31A—C32A106.6 (2)C95B—C94B—C93B120.5 (2)
N31A—C31A—C33A111.4 (2)C96B—C95B—C94B120.7 (3)
C32A—C31A—C33A110.1 (2)C96B—C95B—H95B119.6
N31A—C31A—H31B109.6C94B—C95B—H95B119.6
C32A—C31A—H31B109.6C95B—C96B—C97B120.3 (3)
C33A—C31A—H31B109.6C95B—C96B—H96B119.9
O32A—C32A—N41A122.6 (2)C97B—C96B—H96B119.9
O32A—C32A—C31A120.5 (2)C96B—C97B—C98B119.8 (3)
N41A—C32A—C31A116.9 (2)C96B—C97B—H97B120.1
C34A—C33A—C31A113.5 (2)C98B—C97B—H97B120.1
C34A—C33A—H33A108.9C99B—C98B—C97B120.0 (3)
C31A—C33A—H33A108.9C99B—C98B—H98B120.0
C34A—C33A—H33B108.9C97B—C98B—H98B120.0
C31A—C33A—H33B108.9C98B—C99B—C94B120.7 (3)
H33A—C33A—H33B107.7C98B—C99B—H99B119.7
C35A—C34A—C36A111.0 (3)C94B—C99B—H99B119.7
C35A—C34A—C33A113.2 (2)C92B—N01B—C01B119.0 (2)
C36A—C34A—C33A110.8 (2)C92B—N01B—C05B128.2 (2)
C35A—C34A—H34A107.2C01B—N01B—C05B112.2 (2)
C36A—C34A—H34A107.2N01B—C01B—C02B112.70 (19)
C33A—C34A—H34A107.2N01B—C01B—C03B102.8 (2)
C34A—C35A—H35A109.5C02B—C01B—C03B111.2 (2)
C34A—C35A—H35B109.5N01B—C01B—H01B110.0
H35A—C35A—H35B109.5C02B—C01B—H01B110.0
C34A—C35A—H35C109.5C03B—C01B—H01B110.0
H35A—C35A—H35C109.5O02B—C02B—N11B123.5 (2)
H35B—C35A—H35C109.5O02B—C02B—C01B118.5 (2)
C34A—C36A—H36A109.5N11B—C02B—C01B117.9 (2)
C34A—C36A—H36B109.5C04B—C03B—C01B103.2 (2)
H36A—C36A—H36B109.5C04B—C03B—H03C111.1
C34A—C36A—H36C109.5C01B—C03B—H03C111.1
H36A—C36A—H36C109.5C04B—C03B—H03D111.1
H36B—C36A—H36C109.5C01B—C03B—H03D111.1
C32A—N41A—C41A118.0 (2)H03C—C03B—H03D109.1
C32A—N41A—H41A121.0C03B—C04B—C05B103.8 (2)
C41A—N41A—H41A121.0C03B—C04B—H04C111.0
N41A—C41A—C43A109.6 (2)C05B—C04B—H04C111.0
N41A—C41A—C42A107.2 (2)C03B—C04B—H04D111.0
C43A—C41A—C42A110.9 (2)C05B—C04B—H04D111.0
N41A—C41A—H41B109.7H04C—C04B—H04D109.0
C43A—C41A—H41B109.7N01B—C05B—C04B103.3 (2)
C42A—C41A—H41B109.7N01B—C05B—H05C111.1
O42A—C42A—N51A121.8 (2)C04B—C05B—H05C111.1
O42A—C42A—C41A119.6 (2)N01B—C05B—H05D111.1
N51A—C42A—C41A118.6 (2)C04B—C05B—H05D111.1
C44A—C43A—C41A110.7 (2)H05C—C05B—H05D109.1
C44A—C43A—H43A109.5C02C—N11C—C11C122.9 (2)
C41A—C43A—H43A109.5C02C—N11C—H11E118.6
C44A—C43A—H43B109.5C11C—N11C—H11E118.6
C41A—C43A—H43B109.5N11C—C11C—C12C109.2 (2)
H43A—C43A—H43B108.1N11C—C11C—C13C112.2 (2)
C49A—C44A—C45A119.1 (3)C12C—C11C—C13C109.8 (2)
C49A—C44A—C43A120.8 (3)N11C—C11C—H11F108.5
C45A—C44A—C43A119.8 (3)C12C—C11C—H11F108.5
C46A—C45A—C44A120.3 (3)C13C—C11C—H11F108.5
C46A—C45A—H45A119.9O12C—C12C—N21C124.6 (2)
C44A—C45A—H45A119.9O12C—C12C—C11C121.3 (2)
C47A—C46A—C45A120.4 (3)N21C—C12C—C11C114.1 (2)
C47A—C46A—H46A119.8C14C—C13C—C15C111.7 (3)
C45A—C46A—H46A119.8C14C—C13C—C11C110.6 (2)
C46A—C47A—C48A119.8 (3)C15C—C13C—C11C111.3 (2)
C46A—C47A—H47A120.1C14C—C13C—H13C107.7
C48A—C47A—H47A120.1C15C—C13C—H13C107.7
C47A—C48A—C49A120.0 (3)C11C—C13C—H13C107.7
C47A—C48A—H48A120.0C13C—C14C—H14G109.5
C49A—C48A—H48A120.0C13C—C14C—H14H109.5
C44A—C49A—C48A120.4 (3)H14G—C14C—H14H109.5
C44A—C49A—H49A119.8C13C—C14C—H14I109.5
C48A—C49A—H49A119.8H14G—C14C—H14I109.5
C42A—N51A—C55A126.7 (2)H14H—C14C—H14I109.5
C42A—N51A—C51A121.4 (2)C13C—C15C—H15G109.5
C55A—N51A—C51A111.3 (2)C13C—C15C—H15H109.5
N51A—C51A—C53A102.0 (2)H15G—C15C—H15H109.5
N51A—C51A—C52A114.3 (2)C13C—C15C—H15I109.5
C53A—C51A—C52A110.5 (2)H15G—C15C—H15I109.5
N51A—C51A—H51A109.9H15H—C15C—H15I109.5
C53A—C51A—H51A109.9C12C—N21C—C21C124.2 (2)
C52A—C51A—H51A109.9C12C—N21C—H21E117.9
O52A—C52A—N61A124.1 (2)C21C—N21C—H21E117.9
O52A—C52A—C51A117.6 (2)N21C—C21C—C22C107.6 (2)
N61A—C52A—C51A118.3 (2)N21C—C21C—C23C107.6 (2)
C51A—C53A—C54A102.4 (2)C22C—C21C—C23C110.9 (2)
C51A—C53A—H53A111.3N21C—C21C—H21F110.2
C54A—C53A—H53A111.3C22C—C21C—H21F110.2
C51A—C53A—H53B111.3C23C—C21C—H21F110.2
C54A—C53A—H53B111.3O22C—C22C—N31C124.0 (2)
H53A—C53A—H53B109.2O22C—C22C—C21C119.4 (2)
C53A—C54A—C55A104.5 (3)N31C—C22C—C21C116.6 (2)
C53A—C54A—H54A110.9C24'b—C23C—C21C123.4 (5)
C55A—C54A—H54A110.9C24Ca—C23C—C21C121.6 (3)
C53A—C54A—H54B110.9C24Ca—C23C—H23E106.9
C55A—C54A—H54B110.9C21C—C23C—H23E106.9
H54A—C54A—H54B108.9C24Ca—C23C—H23F106.9
N51A—C55A—C54A103.5 (2)C21C—C23C—H23F106.9
N51A—C55A—H55A111.1H23Ea—C23C—H23F106.7
C54A—C55A—H55A111.1C24'b—C23C—H23G106.5
N51A—C55A—H55B111.1C21C—C23C—H23G106.5
C54A—C55A—H55B111.1C24'b—C23C—H23H106.5
H55A—C55A—H55B109.0C21C—C23C—H23H106.5
C52A—N61A—C61A121.4 (2)H23Gb—C23C—H23H106.5
C52A—N61A—H61A119.3C23C—C24Ca—C25C113.2 (4)
C61A—N61A—H61A119.3C23C—C24Ca—C26C111.4 (4)
N61A—C61A—C62A111.0 (2)C25Ca—C24Ca—C26C109.4 (4)
N61A—C61A—C63A112.2 (2)C23C—C24Ca—H24C107.5
C62A—C61A—C63A111.88 (19)C25Ca—C24Ca—H24C107.5
N61A—C61A—H61B107.1C26Ca—C24Ca—H24C107.5
C62A—C61A—H61B107.1C24Ca—C25Ca—H25G109.5
C63A—C61A—H61B107.1C24Ca—C25Ca—H25H109.5
O62A—C62A—N71A123.9 (2)H25Ga—C25Ca—H25H109.5
O62A—C62A—C61A122.8 (2)C24Ca—C25Ca—H25I109.5
N71A—C62A—C61A113.3 (2)H25Ga—C25Ca—H25I109.5
C64A—C63A—C65A111.4 (2)H25Ha—C25Ca—H25I109.5
C64A—C63A—C61A113.3 (2)C24Ca—C26Ca—H26G109.5
C65A—C63A—C61A110.2 (2)C24Ca—C26Ca—H26H109.5
C64A—C63A—H63A107.2H26Ga—C26Ca—H26H109.5
C65A—C63A—H63A107.2C24Ca—C26Ca—H26I109.5
C61A—C63A—H63A107.2H26Ga—C26Ca—H26I109.5
C63A—C64A—H64A109.5H26Ha—C26Ca—H26I109.5
C63A—C64A—H64B109.5C23C—C24'b—C25'123.0 (7)
H64A—C64A—H64B109.5C23C—C24'b—C26'110.1 (7)
C63A—C64A—H64C109.5C25'b—C24'b—C26'110.3 (8)
H64A—C64A—H64C109.5C23C—C24'b—H24'103.8
H64B—C64A—H64C109.5C25'b—C24'b—H24'103.8
C63A—C65A—H65A109.5C26'b—C24'b—H24'103.8
C63A—C65A—H65B109.5C24'b—C25'b—H25J109.5
H65A—C65A—H65B109.5C24'b—C25'b—H25K109.5
C63A—C65A—H65C109.5H25Jb—C25'b—H25K109.5
H65A—C65A—H65C109.5C24'b—C25'b—H25L109.5
H65B—C65A—H65C109.5H25Jb—C25'b—H25L109.5
C62A—N71A—C71A124.8 (2)H25Kb—C25'b—H25L109.5
C62A—N71A—H71A117.6C24'b—C26'b—H26J109.5
C71A—N71A—H71A117.6C24'b—C26'b—H26K109.5
N71A—C71A—C73A108.94 (19)H26Jb—C26'b—H26K109.5
N71A—C71A—C72A107.0 (2)C24'b—C26'b—H26L109.5
C73A—C71A—C72A111.0 (2)H26Jb—C26'b—H26L109.5
N71A—C71A—H71B110.0H26Kb—C26'b—H26L109.5
C73A—C71A—H71B110.0C22C—N31C—C31C123.0 (2)
C72A—C71A—H71B110.0C22C—N31C—H31E118.5
O72A—C72A—N81A124.5 (2)C31C—N31C—H31E118.5
O72A—C72A—C71A119.7 (2)N31C—C31C—C32C105.7 (2)
N81A—C72A—C71A115.8 (2)N31C—C31C—C33C112.8 (2)
C71A—C73A—C74A115.9 (2)C32C—C31C—C33C111.3 (2)
C71A—C73A—H73A108.3N31C—C31C—H31F109.0
C74A—C73A—H73A108.3C32C—C31C—H31F109.0
C71A—C73A—H73B108.3C33C—C31C—H31F109.0
C74A—C73A—H73B108.3O32C—C32C—N41C122.6 (2)
H73A—C73A—H73B107.4O32C—C32C—C31C120.2 (2)
C76A—C74A—C75A111.5 (3)N41C—C32C—C31C117.2 (2)
C76A—C74A—C73A113.2 (3)C34C—C33C—C31C114.2 (2)
C75A—C74A—C73A108.2 (3)C34C—C33C—H33E108.7
C76A—C74A—H74A107.9C31C—C33C—H33E108.7
C75A—C74A—H74A107.9C34C—C33C—H33F108.7
C73A—C74A—H74A107.9C31C—C33C—H33F108.7
C74A—C75A—H75A109.5H33E—C33C—H33F107.6
C74A—C75A—H75B109.5C35C—C34C—C36C111.3 (3)
H75A—C75A—H75B109.5C35C—C34C—C33C114.9 (3)
C74A—C75A—H75C109.5C36C—C34C—C33C110.5 (3)
H75A—C75A—H75C109.5C35C—C34C—H34C106.5
H75B—C75A—H75C109.5C36C—C34C—H34C106.5
C74A—C76A—H76A109.5C33C—C34C—H34C106.5
C74A—C76A—H76B109.5C34C—C35C—H35G109.5
H76A—C76A—H76B109.5C34C—C35C—H35H109.5
C74A—C76A—H76C109.5H35G—C35C—H35H109.5
H76A—C76A—H76C109.5C34C—C35C—H35I109.5
H76B—C76A—H76C109.5H35G—C35C—H35I109.5
C72A—N81A—C81A123.1 (2)H35H—C35C—H35I109.5
C72A—N81A—H81A118.5C34C—C36C—H36G109.5
C81A—N81A—H81A118.5C34C—C36C—H36H109.5
N81A—C81A—C83A111.52 (19)H36G—C36C—H36H109.5
N81A—C81A—C82A107.13 (19)C34C—C36C—H36I109.5
C83A—C81A—C82A110.26 (19)H36G—C36C—H36I109.5
N81A—C81A—H81B109.3H36H—C36C—H36I109.5
C83A—C81A—H81B109.3C32C—N41C—C41C118.1 (2)
C82A—C81A—H81B109.3C32C—N41C—H41E121.0
O82A—C82A—N91A122.7 (2)C41C—N41C—H41E120.9
O82A—C82A—C81A121.4 (2)N41C—C41C—C43C111.3 (2)
N91A—C82A—C81A115.9 (2)N41C—C41C—C42C107.2 (2)
C81A—C83A—C84A115.3 (2)C43C—C41C—C42C110.6 (2)
C81A—C83A—H83A108.4N41C—C41C—H41F109.3
C84A—C83A—H83A108.4C43C—C41C—H41F109.3
C81A—C83A—H83B108.4C42C—C41C—H41F109.3
C84A—C83A—H83B108.4O42C—C42C—N51C121.9 (2)
H83A—C83A—H83B107.5O42C—C42C—C41C119.9 (2)
C83A—C84A—C86A108.8 (2)N51C—C42C—C41C118.3 (2)
C83A—C84A—C85A113.0 (2)C44C—C43C—C41C109.9 (2)
C86A—C84A—C85A110.6 (2)C44C—C43C—H43E109.7
C83A—C84A—H84A108.1C41C—C43C—H43E109.7
C86A—C84A—H84A108.1C44C—C43C—H43F109.7
C85A—C84A—H84A108.1C41C—C43C—H43F109.7
C84A—C85A—H85A109.5H43E—C43C—H43F108.2
C84A—C85A—H85B109.5C49C—C44C—C45C118.4 (3)
H85A—C85A—H85B109.5C49C—C44C—C43C120.9 (3)
C84A—C85A—H85C109.5C45C—C44C—C43C120.5 (3)
H85A—C85A—H85C109.5C46C—C45C—C44C120.9 (3)
H85B—C85A—H85C109.5C46C—C45C—H45C119.5
C84A—C86A—H86A109.5C44C—C45C—H45C119.5
C84A—C86A—H86B109.5C45C—C46C—C47C120.0 (3)
H86A—C86A—H86B109.5C45C—C46C—H46C120.0
C84A—C86A—H86C109.5C47C—C46C—H46C120.0
H86A—C86A—H86C109.5C46C—C47C—C48C120.0 (3)
H86B—C86A—H86C109.5C46C—C47C—H47C120.0
C82A—N91A—C91A119.6 (2)C48C—C47C—H47C120.0
C82A—N91A—H91A120.2C49C—C48C—C47C120.0 (3)
C91A—N91A—H91A120.2C49C—C48C—H48C120.0
N91A—C91A—C93A108.7 (2)C47C—C48C—H48C120.0
N91A—C91A—C92A106.52 (19)C44C—C49C—C48C120.6 (3)
C93A—C91A—C92A111.5 (2)C44C—C49C—H49C119.7
N91A—C91A—H91B110.0C48C—C49C—H49C119.7
C93A—C91A—H91B110.0C42C—N51C—C51C120.3 (2)
C92A—C91A—H91B110.0C42C—N51C—C53C128.3 (2)
O92A—C92A—N01A121.3 (3)C51C—N51C—C53C111.2 (2)
O92A—C92A—C91A119.9 (2)N51C—C51C—C55C102.7 (2)
N01A—C92A—C91A118.6 (2)N51C—C51C—C52C112.6 (2)
C94A—C93A—C91A113.4 (2)C55C—C51C—C52C110.8 (2)
C94A—C93A—H93A108.9N51C—C51C—H51C110.2
C91A—C93A—H93A108.9C55C—C51C—H51C110.2
C94A—C93A—H93B108.9C52C—C51C—H51C110.2
C91A—C93A—H93B108.9O52C—C52C—N61C122.9 (3)
H93A—C93A—H93B107.7O52C—C52C—C51C118.7 (2)
C95A—C94A—C99A118.7 (3)N61C—C52C—C51C118.4 (2)
C95A—C94A—C93A120.6 (3)N51C—C53C—C54C103.4 (2)
C99A—C94A—C93A120.6 (2)N51C—C53C—H53E111.1
C96A—C95A—C94A120.7 (3)C54C—C53C—H53E111.1
C96A—C95A—H95A119.6N51C—C53C—H53F111.1
C94A—C95A—H95A119.6C54C—C53C—H53F111.1
C97A—C96A—C95A120.1 (3)H53E—C53C—H53F109.1
C97A—C96A—H96A120.0C53C—C54C—C55C104.1 (2)
C95A—C96A—H96A120.0C53C—C54C—H54E110.9
C96A—C97A—C98A119.9 (3)C55C—C54C—H54E110.9
C96A—C97A—H97A120.0C53C—C54C—H54F110.9
C98A—C97A—H97A120.0C55C—C54C—H54F110.9
C97A—C98A—C99A120.5 (3)H54E—C54C—H54F108.9
C97A—C98A—H98A119.8C51C—C55C—C54C102.0 (2)
C99A—C98A—H98A119.8C51C—C55C—H55E111.4
C98A—C99A—C94A120.1 (3)C54C—C55C—H55E111.4
C98A—C99A—H99A120.0C51C—C55C—H55F111.4
C94A—C99A—H99A120.0C54C—C55C—H55F111.4
C92A—N01A—C01A120.6 (2)H55E—C55C—H55F109.2
C92A—N01A—C05A127.5 (2)C52C—N61C—C61C121.2 (2)
C01A—N01A—C05A111.5 (2)C52C—N61C—H61E119.4
N01A—C01A—C03A101.6 (2)C61C—N61C—H61E119.4
N01A—C01A—C02A113.0 (2)N61C—C61C—C62C110.47 (19)
C03A—C01A—C02A110.3 (2)N61C—C61C—C63C112.0 (2)
N01A—C01A—H01A110.5C62C—C61C—C63C108.5 (2)
C03A—C01A—H01A110.5N61C—C61C—H61F108.6
C02A—C01A—H01A110.5C62C—C61C—H61F108.6
O02A—C02A—N11A124.2 (2)C63C—C61C—H61F108.6
O02A—C02A—C01A118.9 (2)O62C—C62C—N71C123.1 (2)
N11A—C02A—C01A116.9 (2)O62C—C62C—C61C121.1 (2)
C04A—C03A—C01A102.8 (2)N71C—C62C—C61C115.7 (2)
C04A—C03A—H03A111.2C64C—C63C—C65C110.4 (2)
C01A—C03A—H03A111.2C64C—C63C—C61C111.6 (2)
C04A—C03A—H03B111.2C65C—C63C—C61C108.7 (2)
C01A—C03A—H03B111.2C64C—C63C—H63C108.7
H03A—C03A—H03B109.1C65C—C63C—H63C108.7
C03A—C04A—C05A104.0 (3)C61C—C63C—H63C108.7
C03A—C04A—H04A110.9C63C—C64C—H64G109.5
C05A—C04A—H04A111.0C63C—C64C—H64H109.5
C03A—C04A—H04B110.9H64G—C64C—H64H109.5
C05A—C04A—H04B110.9C63C—C64C—H64I109.5
H04A—C04A—H04B109.0H64G—C64C—H64I109.5
N01A—C05A—C04A103.5 (2)H64H—C64C—H64I109.5
N01A—C05A—H05A111.1C63C—C65C—H65G109.5
C04A—C05A—H05A111.1C63C—C65C—H65H109.5
N01A—C05A—H05B111.1H65G—C65C—H65H109.5
C04A—C05A—H05B111.1C63C—C65C—H65I109.5
H05A—C05A—H05B109.0H65G—C65C—H65I109.5
C02B—N11B—C11B122.4 (2)H65H—C65C—H65I109.5
C02B—N11B—H11C118.8C62C—N71C—C71C121.0 (2)
C11B—N11B—H11C118.8C62C—N71C—H71E119.5
N11B—C11B—C12B108.0 (2)C71C—N71C—H71E119.5
N11B—C11B—C13B109.77 (19)N71C—C71C—C73C110.5 (2)
C12B—C11B—C13B112.4 (2)N71C—C71C—C72C107.2 (2)
N11B—C11B—H11D108.9C73C—C71C—C72C111.7 (2)
C12B—C11B—H11D108.9N71C—C71C—H71F109.1
C13B—C11B—H11D108.9C73C—C71C—H71F109.1
O12B—C12B—N21B122.3 (2)C72C—C71C—H71F109.1
O12B—C12B—C11B122.1 (2)O72C—C72C—N81C123.2 (3)
N21B—C12B—C11B115.5 (2)O72C—C72C—C71C121.6 (2)
C14B—C13B—C11B111.2 (2)N81C—C72C—C71C115.2 (2)
C14B—C13B—C15B110.9 (2)C71C—C73C—C74C114.9 (2)
C11B—C13B—C15B110.0 (2)C71C—C73C—H73E108.5
C14B—C13B—H13B108.2C74C—C73C—H73E108.5
C11B—C13B—H13B108.2C71C—C73C—H73F108.5
C15B—C13B—H13B108.2C74C—C73C—H73F108.5
C13B—C14B—H14D109.5H73E—C73C—H73F107.5
C13B—C14B—H14E109.5C75C—C74C—C76C109.9 (3)
H14D—C14B—H14E109.5C75C—C74C—C73C111.9 (3)
C13B—C14B—H14F109.5C76C—C74C—C73C109.7 (2)
H14D—C14B—H14F109.5C75C—C74C—H74C108.4
H14E—C14B—H14F109.5C76C—C74C—H74C108.4
C13B—C15B—H15D109.5C73C—C74C—H74C108.4
C13B—C15B—H15E109.5C74C—C75C—H75G109.5
H15D—C15B—H15E109.5C74C—C75C—H75H109.5
C13B—C15B—H15F109.5H75G—C75C—H75H109.5
H15D—C15B—H15F109.5C74C—C75C—H75I109.5
H15E—C15B—H15F109.5H75G—C75C—H75I109.5
C12B—N21B—C21B123.2 (2)H75H—C75C—H75I109.5
C12B—N21B—H21C118.4C74C—C76C—H76G109.5
C21B—N21B—H21C118.4C74C—C76C—H76H109.5
N21B—C21B—C22B108.3 (2)H76G—C76C—H76H109.5
N21B—C21B—C23B109.7 (2)C74C—C76C—H76I109.5
C22B—C21B—C23B111.0 (2)H76G—C76C—H76I109.5
N21B—C21B—H21D109.3H76H—C76C—H76I109.5
C22B—C21B—H21D109.3C72C—N81C—C81C123.1 (2)
C23B—C21B—H21D109.3C72C—N81C—H81E118.5
O22B—C22B—N31B124.7 (2)C81C—N81C—H81E118.5
O22B—C22B—C21B120.0 (2)N81C—C81C—C83C110.0 (2)
N31B—C22B—C21B115.3 (2)N81C—C81C—C82C113.3 (2)
C21B—C23B—C24B115.0 (2)C83C—C81C—C82C109.9 (3)
C21B—C23B—H23C108.5N81C—C81C—H81F107.8
C24B—C23B—H23C108.5C83C—C81C—H81F107.8
C21B—C23B—H23D108.5C82C—C81C—H81F107.8
C24B—C23B—H23D108.5O82C—C82C—N91C123.7 (3)
H23C—C23B—H23D107.5O82C—C82C—C81C120.7 (2)
C25B—C24B—C26B111.0 (3)N91C—C82C—C81C115.7 (2)
C25B—C24B—C23B112.9 (2)C81C—C83C—C84C115.0 (3)
C26B—C24B—C23B108.9 (3)C81C—C83C—H83E108.5
C25B—C24B—H24B108.0C84C—C83C—H83E108.5
C26B—C24B—H24B108.0C81C—C83C—H83F108.5
C23B—C24B—H24B108.0C84C—C83C—H83F108.5
C24B—C25B—H25D109.5H83E—C83C—H83F107.5
C24B—C25B—H25E109.5C85C—C84C—C86C110.1 (3)
H25D—C25B—H25E109.5C85C—C84C—C83C111.7 (3)
C24B—C25B—H25F109.5C86C—C84C—C83C109.2 (4)
H25D—C25B—H25F109.5C85C—C84C—H84C108.6
H25E—C25B—H25F109.5C86C—C84C—H84C108.6
C24B—C26B—H26D109.5C83C—C84C—H84C108.6
C24B—C26B—H26E109.5C84C—C85C—H85J109.5
H26D—C26B—H26E109.5C84C—C85C—H85K109.5
C24B—C26B—H26F109.5H85J—C85C—H85K109.5
H26D—C26B—H26F109.5C84C—C85C—H85L109.5
H26E—C26B—H26F109.5H85J—C85C—H85L109.5
C22B—N31B—C31B124.2 (2)H85K—C85C—H85L109.5
C22B—N31B—H31C117.9C84C—C86C—H86J109.5
C31B—N31B—H31C117.9C84C—C86C—H86K109.5
N31B—C31B—C32B107.42 (19)H86J—C86C—H86K109.5
N31B—C31B—C33B111.40 (19)C84C—C86C—H86L109.5
C32B—C31B—C33B110.6 (2)H86J—C86C—H86L109.5
N31B—C31B—H31D109.1H86K—C86C—H86L109.5
C32B—C31B—H31D109.1C82C—N91C—C91C124.0 (2)
C33B—C31B—H31D109.1C82C—N91C—H91E118.0
O32B—C32B—N41B122.1 (2)C91C—N91C—H91E118.0
O32B—C32B—C31B121.9 (2)N91C—C91C—C93C111.5 (2)
N41B—C32B—C31B116.0 (2)N91C—C91C—C92C104.6 (2)
C34B—C33B—C31B114.8 (2)C93C—C91C—C92C112.3 (2)
C34B—C33B—H33C108.6N91C—C91C—H91F109.5
C31B—C33B—H33C108.6C93C—C91C—H91F109.5
C34B—C33B—H33D108.6C92C—C91C—H91F109.5
C31B—C33B—H33D108.6O92C—C92C—N01C122.3 (2)
H33C—C33B—H33D107.5O92C—C92C—C91C121.0 (2)
C35B—C34B—C33B112.5 (2)N01C—C92C—C91C116.3 (2)
C35B—C34B—C36B109.8 (2)C94C—C93C—C91C110.7 (2)
C33B—C34B—C36B110.1 (2)C94C—C93C—H93E109.5
C35B—C34B—H34B108.1C91C—C93C—H93E109.5
C33B—C34B—H34B108.1C94C—C93C—H93F109.5
C36B—C34B—H34B108.1C91C—C93C—H93F109.5
C34B—C35B—H35D109.5H93E—C93C—H93F108.1
C34B—C35B—H35E109.5C99C—C94C—C95C118.6 (3)
H35D—C35B—H35E109.5C99C—C94C—C93C119.9 (3)
C34B—C35B—H35F109.5C95C—C94C—C93C121.5 (3)
H35D—C35B—H35F109.5C96C—C95C—C94C120.7 (3)
H35E—C35B—H35F109.5C96C—C95C—H95C119.7
C34B—C36B—H36D109.5C94C—C95C—H95C119.7
C34B—C36B—H36E109.5C97C—C96C—C95C120.4 (4)
H36D—C36B—H36E109.5C97C—C96C—H96C119.8
C34B—C36B—H36F109.5C95C—C96C—H96C119.8
H36D—C36B—H36F109.5C96C—C97C—C98C119.6 (3)
H36E—C36B—H36F109.5C96C—C97C—H97C120.2
C32B—N41B—C41B119.5 (2)C98C—C97C—H97C120.2
C32B—N41B—H41C120.3C99C—C98C—C97C120.4 (4)
C41B—N41B—H41C120.3C99C—C98C—H98C119.8
N41B—C41B—C43B109.6 (2)C97C—C98C—H98C119.8
N41B—C41B—C42B108.79 (19)C94C—C99C—C98C120.3 (4)
C43B—C41B—C42B112.3 (2)C94C—C99C—H99C119.9
N41B—C41B—H41D108.7C98C—C99C—H99C119.9
C43B—C41B—H41D108.7C92C—N01C—C01C120.7 (2)
C42B—C41B—H41D108.7C92C—N01C—C05C125.3 (2)
O42B—C42B—N51B122.6 (2)C01C—N01C—C05C112.3 (2)
O42B—C42B—C41B121.3 (2)N01C—C01C—C02C115.1 (2)
N51B—C42B—C41B116.1 (2)N01C—C01C—C03C102.4 (2)
C44B—C43B—C41B111.0 (2)C02C—C01C—C03C110.1 (2)
C44B—C43B—H43C109.4N01C—C01C—H01C109.6
C41B—C43B—H43C109.4C02C—C01C—H01C109.6
C44B—C43B—H43D109.4C03C—C01C—H01C109.6
C41B—C43B—H43D109.4O02C—C02C—N11C123.6 (2)
H43C—C43B—H43D108.0O02C—C02C—C01C119.3 (2)
C49B—C44B—C45B118.5 (3)N11C—C02C—C01C117.1 (2)
C49B—C44B—C43B118.9 (3)C04C—C03C—C01C103.1 (2)
C45B—C44B—C43B122.5 (2)C04C—C03C—H03E111.2
C46B—C45B—C44B120.4 (3)C01C—C03C—H03E111.2
C46B—C45B—H45B119.8C04C—C03C—H03F111.1
C44B—C45B—H45B119.8C01C—C03C—H03F111.1
C47B—C46B—C45B121.0 (3)H03E—C03C—H03F109.1
C47B—C46B—H46B119.5C05C—C04C—C03C103.7 (2)
C45B—C46B—H46B119.5C05C—C04C—H04E111.0
C46B—C47B—C48B119.4 (3)C03C—C04C—H04E111.0
C46B—C47B—H47B120.3C05C—C04C—H04F111.0
C48B—C47B—H47B120.3C03C—C04C—H04F111.0
C49B—C48B—C47B120.2 (3)H04E—C04C—H04F109.0
C49B—C48B—H48B119.9N01C—C05C—C04C102.7 (2)
C47B—C48B—H48B119.9N01C—C05C—H05E111.2
C48B—C49B—C44B120.4 (3)C04C—C05C—H05E111.2
C48B—C49B—H49B119.8N01C—C05C—H05F111.2
C44B—C49B—H49B119.8C04C—C05C—H05F111.2
C42B—N51B—C51B122.9 (2)H05E—C05C—H05F109.2
C02A—N11A—C11A—C12A97.6 (3)C63B—C61B—C62B—O62B60.5 (3)
C02A—N11A—C11A—C13A143.2 (2)N61B—C61B—C62B—N71B119.2 (2)
N11A—C11A—C12A—O12A47.7 (3)C63B—C61B—C62B—N71B118.6 (2)
C13A—C11A—C12A—O12A71.3 (3)N61B—C61B—C63B—C64B53.7 (3)
N11A—C11A—C12A—N21A134.9 (2)C62B—C61B—C63B—C64B174.2 (2)
C13A—C11A—C12A—N21A106.0 (3)N61B—C61B—C63B—C65B176.5 (2)
N11A—C11A—C13A—C14A172.6 (3)C62B—C61B—C63B—C65B62.9 (3)
C12A—C11A—C13A—C14A51.1 (3)O62B—C62B—N71B—C71B2.2 (4)
N11A—C11A—C13A—C15A65.3 (3)C61B—C62B—N71B—C71B176.8 (2)
C12A—C11A—C13A—C15A173.1 (3)C62B—N71B—C71B—C72B101.7 (3)
O12A—C12A—N21A—C21A10.5 (4)C62B—N71B—C71B—C73B137.8 (2)
C11A—C12A—N21A—C21A166.8 (2)N71B—C71B—C72B—O72B58.7 (3)
C12A—N21A—C21A—C23A150.8 (2)C73B—C71B—C72B—O72B63.0 (3)
C12A—N21A—C21A—C22A88.8 (3)N71B—C71B—C72B—N81B121.3 (2)
N21A—C21A—C22A—O22A58.1 (3)C73B—C71B—C72B—N81B117.0 (2)
C23A—C21A—C22A—O22A62.1 (3)N71B—C71B—C73B—C74B173.5 (2)
N21A—C21A—C22A—N31A120.4 (2)C72B—C71B—C73B—C74B66.2 (3)
C23A—C21A—C22A—N31A119.5 (2)C71B—C73B—C74B—C75B76.5 (3)
N21A—C21A—C23A—C24A65.1 (3)C71B—C73B—C74B—C76B158.8 (2)
C22A—C21A—C23A—C24A176.1 (2)O72B—C72B—N81B—C81B0.8 (4)
C21A—C23A—C24A—C26A66.2 (3)C71B—C72B—N81B—C81B179.2 (2)
C21A—C23A—C24A—C25A170.6 (2)C72B—N81B—C81B—C83B121.5 (2)
O22A—C22A—N31A—C31A2.1 (4)C72B—N81B—C81B—C82B118.4 (2)
C21A—C22A—N31A—C31A179.4 (2)N81B—C81B—C82B—O82B87.2 (3)
C22A—N31A—C31A—C32A130.1 (2)C83B—C81B—C82B—O82B32.6 (3)
C22A—N31A—C31A—C33A109.8 (3)N81B—C81B—C82B—N91B89.7 (2)
N31A—C31A—C32A—O32A63.8 (3)C83B—C81B—C82B—N91B150.5 (2)
C33A—C31A—C32A—O32A57.2 (3)N81B—C81B—C83B—C84B61.1 (3)
N31A—C31A—C32A—N41A115.4 (2)C82B—C81B—C83B—C84B179.4 (2)
C33A—C31A—C32A—N41A123.6 (2)C81B—C83B—C84B—C85Ba55.3 (4)
N31A—C31A—C33A—C34A174.7 (2)C81B—C83B—C84B—C86'b139.6 (7)
C32A—C31A—C33A—C34A56.7 (3)C81B—C83B—C84B—C85'b94.7 (5)
C31A—C33A—C34A—C35A56.6 (3)C81B—C83B—C84B—C86Ba179.8 (3)
C31A—C33A—C34A—C36A177.9 (3)O82B—C82B—N91B—C91B9.2 (3)
O32A—C32A—N41A—C41A6.6 (4)C81B—C82B—N91B—C91B167.7 (2)
C31A—C32A—N41A—C41A172.6 (2)C82B—N91B—C91B—C92B56.0 (3)
C32A—N41A—C41A—C43A174.4 (2)C82B—N91B—C91B—C93B174.4 (2)
C32A—N41A—C41A—C42A53.9 (3)N91B—C91B—C92B—O92B46.8 (3)
N41A—C41A—C42A—O42A49.0 (3)C93B—C91B—C92B—O92B70.9 (3)
C43A—C41A—C42A—O42A70.6 (3)N91B—C91B—C92B—N01B132.7 (2)
N41A—C41A—C42A—N51A130.8 (2)C93B—C91B—C92B—N01B109.6 (2)
C43A—C41A—C42A—N51A109.5 (3)N91B—C91B—C93B—C94B178.9 (2)
N41A—C41A—C43A—C44A173.4 (2)C92B—C91B—C93B—C94B63.6 (3)
C42A—C41A—C43A—C44A68.5 (3)C91B—C93B—C94B—C99B96.2 (3)
C41A—C43A—C44A—C49A84.2 (3)C91B—C93B—C94B—C95B80.8 (3)
C41A—C43A—C44A—C45A90.6 (3)C99B—C94B—C95B—C96B0.2 (4)
C49A—C44A—C45A—C46A0.4 (4)C93B—C94B—C95B—C96B177.2 (2)
C43A—C44A—C45A—C46A174.5 (3)C94B—C95B—C96B—C97B0.2 (4)
C44A—C45A—C46A—C47A1.1 (5)C95B—C96B—C97B—C98B0.6 (4)
C45A—C46A—C47A—C48A1.8 (5)C96B—C97B—C98B—C99B0.7 (5)
C46A—C47A—C48A—C49A0.8 (5)C97B—C98B—C99B—C94B0.4 (5)
C45A—C44A—C49A—C48A1.3 (4)C95B—C94B—C99B—C98B0.1 (4)
C43A—C44A—C49A—C48A173.6 (3)C93B—C94B—C99B—C98B177.1 (3)
C47A—C48A—C49A—C44A0.7 (5)O92B—C92B—N01B—C01B3.3 (3)
O42A—C42A—N51A—C55A173.2 (2)C91B—C92B—N01B—C01B177.2 (2)
C41A—C42A—N51A—C55A6.9 (4)O92B—C92B—N01B—C05B174.0 (2)
O42A—C42A—N51A—C51A2.4 (4)C91B—C92B—N01B—C05B6.5 (4)
C41A—C42A—N51A—C51A177.7 (2)C92B—N01B—C01B—C02B83.8 (3)
C42A—N51A—C51A—C53A144.6 (2)C05B—N01B—C01B—C02B104.2 (2)
C55A—N51A—C51A—C53A27.4 (3)C92B—N01B—C01B—C03B156.5 (2)
C42A—N51A—C51A—C52A96.1 (3)C05B—N01B—C01B—C03B15.6 (3)
C55A—N51A—C51A—C52A91.8 (3)C11B—N11B—C02B—O02B0.7 (4)
N51A—C51A—C52A—O52A171.0 (3)C11B—N11B—C02B—C01B178.6 (2)
C53A—C51A—C52A—O52A56.6 (4)N01B—C01B—C02B—O02B179.2 (2)
N51A—C51A—C52A—N61A7.3 (4)C03B—C01B—C02B—O02B66.0 (3)
C53A—C51A—C52A—N61A121.7 (3)N01B—C01B—C02B—N11B2.8 (3)
N51A—C51A—C53A—C54A39.0 (3)C03B—C01B—C02B—N11B112.0 (3)
C52A—C51A—C53A—C54A83.0 (3)N01B—C01B—C03B—C04B32.8 (2)
C51A—C53A—C54A—C55A37.3 (3)C02B—C01B—C03B—C04B88.0 (2)
C42A—N51A—C55A—C54A167.3 (2)C01B—C03B—C04B—C05B38.5 (2)
C51A—N51A—C55A—C54A4.3 (3)C92B—N01B—C05B—C04B179.2 (2)
C53A—C54A—C55A—N51A20.7 (3)C01B—N01B—C05B—C04B8.1 (3)
O52A—C52A—N61A—C61A0.7 (4)C03B—C04B—C05B—N01B28.6 (2)
C51A—C52A—N61A—C61A177.6 (2)C02C—N11C—C11C—C12C137.9 (2)
C52A—N61A—C61A—C62A112.0 (3)C02C—N11C—C11C—C13C100.1 (3)
C52A—N61A—C61A—C63A122.0 (3)N11C—C11C—C12C—O12C22.0 (3)
N61A—C61A—C62A—O62A11.2 (3)C13C—C11C—C12C—O12C101.4 (3)
C63A—C61A—C62A—O62A115.1 (3)N11C—C11C—C12C—N21C160.4 (2)
N61A—C61A—C62A—N71A167.0 (2)C13C—C11C—C12C—N21C76.2 (3)
C63A—C61A—C62A—N71A66.8 (3)N11C—C11C—C13C—C14C64.9 (3)
N61A—C61A—C63A—C64A56.4 (3)C12C—C11C—C13C—C14C173.4 (2)
C62A—C61A—C63A—C64A69.2 (3)N11C—C11C—C13C—C15C59.9 (3)
N61A—C61A—C63A—C65A69.1 (3)C12C—C11C—C13C—C15C61.7 (3)
C62A—C61A—C63A—C65A165.3 (2)O12C—C12C—N21C—C21C0.9 (4)
O62A—C62A—N71A—C71A0.5 (4)C11C—C12C—N21C—C21C176.7 (2)
C61A—C62A—N71A—C71A177.6 (2)C12C—N21C—C21C—C22C117.2 (3)
C62A—N71A—C71A—C73A119.2 (3)C12C—N21C—C21C—C23C123.2 (3)
C62A—N71A—C71A—C72A120.8 (2)N21C—C21C—C22C—O22C56.9 (3)
N71A—C71A—C72A—O72A64.1 (3)C23C—C21C—C22C—O22C60.5 (3)
C73A—C71A—C72A—O72A54.6 (3)N21C—C21C—C22C—N31C121.6 (2)
N71A—C71A—C72A—N81A113.5 (2)C23C—C21C—C22C—N31C121.0 (3)
C73A—C71A—C72A—N81A127.7 (2)N21C—C21C—C23C—C24'b97.6 (5)
N71A—C71A—C73A—C74A176.6 (2)C22C—C21C—C23C—C24'b145.0 (5)
C72A—C71A—C73A—C74A59.0 (3)N21C—C21C—C23C—C24Ca173.2 (3)
C71A—C73A—C74A—C76A58.3 (3)C22C—C21C—C23C—C24Ca69.4 (4)
C71A—C73A—C74A—C75A177.7 (3)C21C—C23C—C24Ca—C25Ca63.2 (5)
O72A—C72A—N81A—C81A4.9 (4)C21C—C23C—C24Ca—C26Ca173.0 (4)
C71A—C72A—N81A—C81A172.6 (2)C21C—C23C—C24'b—C25'b59.1 (11)
C72A—N81A—C81A—C83A116.4 (3)C21C—C23C—C24'b—C26'b168.2 (6)
C72A—N81A—C81A—C82A122.9 (2)O22C—C22C—N31C—C31C3.8 (4)
N81A—C81A—C82A—O82A74.6 (3)C21C—C22C—N31C—C31C177.7 (2)
C83A—C81A—C82A—O82A46.9 (3)C22C—N31C—C31C—C32C113.9 (3)
N81A—C81A—C82A—N91A104.3 (2)C22C—N31C—C31C—C33C124.3 (3)
C83A—C81A—C82A—N91A134.2 (2)N31C—C31C—C32C—O32C71.0 (3)
N81A—C81A—C83A—C84A52.7 (3)C33C—C31C—C32C—O32C51.7 (3)
C82A—C81A—C83A—C84A171.6 (2)N31C—C31C—C32C—N41C106.5 (2)
C81A—C83A—C84A—C86A178.7 (3)C33C—C31C—C32C—N41C130.7 (3)
C81A—C83A—C84A—C85A55.5 (3)N31C—C31C—C33C—C34C95.9 (3)
O82A—C82A—N91A—C91A8.7 (4)C32C—C31C—C33C—C34C145.6 (3)
C81A—C82A—N91A—C91A170.2 (2)C31C—C33C—C34C—C35C59.9 (4)
C82A—N91A—C91A—C93A173.9 (2)C31C—C33C—C34C—C36C173.1 (3)
C82A—N91A—C91A—C92A65.8 (3)O32C—C32C—N41C—C41C9.2 (4)
N91A—C91A—C92A—O92A49.9 (3)C31C—C32C—N41C—C41C168.3 (2)
C93A—C91A—C92A—O92A68.5 (3)C32C—N41C—C41C—C43C179.6 (2)
N91A—C91A—C92A—N01A126.0 (2)C32C—N41C—C41C—C42C59.5 (3)
C93A—C91A—C92A—N01A115.5 (3)N41C—C41C—C42C—O42C46.5 (3)
N91A—C91A—C93A—C94A175.8 (2)C43C—C41C—C42C—O42C75.0 (3)
C92A—C91A—C93A—C94A67.1 (3)N41C—C41C—C42C—N51C133.1 (2)
C91A—C93A—C94A—C95A116.1 (3)C43C—C41C—C42C—N51C105.5 (3)
C91A—C93A—C94A—C99A66.8 (3)N41C—C41C—C43C—C44C174.0 (2)
C99A—C94A—C95A—C96A0.9 (5)C42C—C41C—C43C—C44C67.0 (3)
C93A—C94A—C95A—C96A178.1 (3)C41C—C43C—C44C—C49C90.4 (3)
C94A—C95A—C96A—C97A0.1 (6)C41C—C43C—C44C—C45C83.7 (3)
C95A—C96A—C97A—C98A0.7 (6)C49C—C44C—C45C—C46C1.7 (4)
C96A—C97A—C98A—C99A0.4 (5)C43C—C44C—C45C—C46C172.5 (3)
C97A—C98A—C99A—C94A0.5 (4)C44C—C45C—C46C—C47C0.1 (5)
C95A—C94A—C99A—C98A1.2 (4)C45C—C46C—C47C—C48C1.3 (5)
C93A—C94A—C99A—C98A178.4 (2)C46C—C47C—C48C—C49C0.9 (5)
O92A—C92A—N01A—C01A0.4 (4)C45C—C44C—C49C—C48C2.1 (4)
C91A—C92A—N01A—C01A175.5 (2)C43C—C44C—C49C—C48C172.1 (3)
O92A—C92A—N01A—C05A170.9 (3)C47C—C48C—C49C—C44C0.8 (5)
C91A—C92A—N01A—C05A13.2 (4)O42C—C42C—N51C—C51C0.4 (4)
C92A—N01A—C01A—C03A145.7 (2)C41C—C42C—N51C—C51C179.1 (2)
C05A—N01A—C01A—C03A26.9 (3)O42C—C42C—N51C—C53C174.1 (3)
C92A—N01A—C01A—C02A96.1 (3)C41C—C42C—N51C—C53C6.4 (4)
C05A—N01A—C01A—C02A91.3 (3)C42C—N51C—C51C—C55C153.2 (2)
C11A—N11A—C02A—O02A5.4 (4)C53C—N51C—C51C—C55C22.2 (3)
C11A—N11A—C02A—C01A171.3 (2)C42C—N51C—C51C—C52C87.7 (3)
N01A—C01A—C02A—O02A172.1 (2)C53C—N51C—C51C—C52C97.0 (2)
C03A—C01A—C02A—O02A59.1 (3)N51C—C51C—C52C—O52C176.6 (2)
N01A—C01A—C02A—N11A4.7 (3)C55C—C51C—C52C—O52C62.2 (3)
C03A—C01A—C02A—N11A117.7 (3)N51C—C51C—C52C—N61C0.7 (3)
N01A—C01A—C03A—C04A39.2 (3)C55C—C51C—C52C—N61C115.1 (3)
C02A—C01A—C03A—C04A80.8 (3)C42C—N51C—C53C—C54C177.3 (3)
C01A—C03A—C04A—C05A38.0 (3)C51C—N51C—C53C—C54C2.4 (3)
C92A—N01A—C05A—C04A168.4 (3)N51C—C53C—C54C—C55C26.3 (3)
C01A—N01A—C05A—C04A3.6 (3)N51C—C51C—C55C—C54C37.5 (3)
C03A—C04A—C05A—N01A21.5 (3)C52C—C51C—C55C—C54C82.9 (3)
C02B—N11B—C11B—C12B89.6 (3)C53C—C54C—C55C—C51C39.8 (3)
C02B—N11B—C11B—C13B147.5 (2)O52C—C52C—N61C—C61C4.4 (4)
N11B—C11B—C12B—O12B64.8 (3)C51C—C52C—N61C—C61C172.8 (2)
C13B—C11B—C12B—O12B56.5 (3)C52C—N61C—C61C—C62C90.1 (3)
N11B—C11B—C12B—N21B114.9 (2)C52C—N61C—C61C—C63C148.8 (2)
C13B—C11B—C12B—N21B123.9 (2)N61C—C61C—C62C—O62C63.8 (3)
N11B—C11B—C13B—C14B170.6 (2)C63C—C61C—C62C—O62C59.4 (3)
C12B—C11B—C13B—C14B50.4 (3)N61C—C61C—C62C—N71C117.6 (2)
N11B—C11B—C13B—C15B66.1 (3)C63C—C61C—C62C—N71C119.3 (2)
C12B—C11B—C13B—C15B173.66 (19)N61C—C61C—C63C—C64C53.6 (3)
O12B—C12B—N21B—C21B1.8 (4)C62C—C61C—C63C—C64C175.8 (2)
C11B—C12B—N21B—C21B177.8 (2)N61C—C61C—C63C—C65C175.6 (2)
C12B—N21B—C21B—C22B104.4 (3)C62C—C61C—C63C—C65C62.2 (3)
C12B—N21B—C21B—C23B134.4 (2)O62C—C62C—N71C—C71C6.5 (4)
N21B—C21B—C22B—O22B65.7 (3)C61C—C62C—N71C—C71C172.2 (2)
C23B—C21B—C22B—O22B54.7 (3)C62C—N71C—C71C—C73C152.5 (2)
N21B—C21B—C22B—N31B113.5 (2)C62C—N71C—C71C—C72C85.5 (3)
C23B—C21B—C22B—N31B126.0 (2)N71C—C71C—C72C—O72C68.7 (3)
N21B—C21B—C23B—C24B179.9 (2)C73C—C71C—C72C—O72C52.5 (3)
C22B—C21B—C23B—C24B60.3 (3)N71C—C71C—C72C—N81C110.2 (2)
C21B—C23B—C24B—C25B62.8 (3)C73C—C71C—C72C—N81C128.6 (2)
C21B—C23B—C24B—C26B173.5 (2)N71C—C71C—C73C—C74C178.3 (2)
O22B—C22B—N31B—C31B0.8 (4)C72C—C71C—C73C—C74C62.4 (3)
C21B—C22B—N31B—C31B178.4 (2)C71C—C73C—C74C—C75C62.7 (3)
C22B—N31B—C31B—C32B115.2 (2)C71C—C73C—C74C—C76C175.1 (3)
C22B—N31B—C31B—C33B123.6 (2)O72C—C72C—N81C—C81C1.4 (4)
N31B—C31B—C32B—O32B81.8 (3)C71C—C72C—N81C—C81C177.4 (2)
C33B—C31B—C32B—O32B40.0 (3)C72C—N81C—C81C—C83C143.0 (3)
N31B—C31B—C32B—N41B97.1 (2)C72C—N81C—C81C—C82C93.4 (3)
C33B—C31B—C32B—N41B141.1 (2)N81C—C81C—C82C—O82C177.4 (3)
N31B—C31B—C33B—C34B56.0 (3)C83C—C81C—C82C—O82C53.8 (4)
C32B—C31B—C33B—C34B175.4 (2)N81C—C81C—C82C—N91C2.5 (4)
C31B—C33B—C34B—C35B53.3 (3)C83C—C81C—C82C—N91C126.1 (3)
C31B—C33B—C34B—C36B176.1 (2)N81C—C81C—C83C—C84C65.9 (3)
O32B—C32B—N41B—C41B1.9 (3)C82C—C81C—C83C—C84C168.6 (2)
C31B—C32B—N41B—C41B177.0 (2)C81C—C83C—C84C—C85C67.7 (4)
C32B—N41B—C41B—C43B171.4 (2)C81C—C83C—C84C—C86C170.3 (3)
C32B—N41B—C41B—C42B65.5 (3)O82C—C82C—N91C—C91C5.7 (5)
N41B—C41B—C42B—O42B54.6 (3)C81C—C82C—N91C—C91C174.4 (2)
C43B—C41B—C42B—O42B66.9 (3)C82C—N91C—C91C—C93C106.7 (3)
N41B—C41B—C42B—N51B123.6 (2)C82C—N91C—C91C—C92C131.7 (3)
C43B—C41B—C42B—N51B114.9 (2)N91C—C91C—C92C—O92C87.0 (3)
N41B—C41B—C43B—C44B76.0 (3)C93C—C91C—C92C—O92C34.1 (3)
C42B—C41B—C43B—C44B162.9 (2)N91C—C91C—C92C—N01C86.8 (3)
C41B—C43B—C44B—C49B100.0 (3)C93C—C91C—C92C—N01C152.1 (2)
C41B—C43B—C44B—C45B77.7 (3)N91C—C91C—C93C—C94C69.3 (3)
C49B—C44B—C45B—C46B2.1 (4)C92C—C91C—C93C—C94C173.7 (2)
C43B—C44B—C45B—C46B175.6 (3)C91C—C93C—C94C—C99C94.4 (3)
C44B—C45B—C46B—C47B0.6 (5)C91C—C93C—C94C—C95C82.6 (3)
C45B—C46B—C47B—C48B1.9 (5)C99C—C94C—C95C—C96C1.2 (5)
C46B—C47B—C48B—C49B2.9 (5)C93C—C94C—C95C—C96C178.2 (3)
C47B—C48B—C49B—C44B1.4 (5)C94C—C95C—C96C—C97C0.1 (5)
C45B—C44B—C49B—C48B1.1 (4)C95C—C96C—C97C—C98C0.7 (5)
C43B—C44B—C49B—C48B176.6 (3)C96C—C97C—C98C—C99C0.3 (6)
O42B—C42B—N51B—C51B2.8 (4)C95C—C94C—C99C—C98C1.5 (5)
C41B—C42B—N51B—C51B175.3 (2)C93C—C94C—C99C—C98C178.6 (3)
O42B—C42B—N51B—C55B176.6 (2)C97C—C98C—C99C—C94C0.8 (6)
C41B—C42B—N51B—C55B5.2 (3)O92C—C92C—N01C—C01C7.0 (4)
C42B—N51B—C51B—C53B149.1 (2)C91C—C92C—N01C—C01C179.2 (2)
C55B—N51B—C51B—C53B30.4 (2)O92C—C92C—N01C—C05C171.4 (3)
C42B—N51B—C51B—C52B93.8 (3)C91C—C92C—N01C—C05C14.8 (4)
C55B—N51B—C51B—C52B86.7 (3)C92C—N01C—C01C—C02C88.9 (3)
N51B—C51B—C52B—O52B166.4 (2)C05C—N01C—C01C—C02C104.9 (3)
C53B—C51B—C52B—O52B53.2 (3)C92C—N01C—C01C—C03C151.6 (2)
N51B—C51B—C52B—N61B11.7 (3)C05C—N01C—C01C—C03C14.6 (3)
C53B—C51B—C52B—N61B124.9 (2)C11C—N11C—C02C—O02C2.1 (4)
N51B—C51B—C53B—C54B40.2 (2)C11C—N11C—C02C—C01C175.1 (2)
C52B—C51B—C53B—C54B80.1 (2)N01C—C01C—C02C—O02C174.7 (2)
C51B—C53B—C54B—C55B35.8 (2)C03C—C01C—C02C—O02C70.2 (3)
C42B—N51B—C55B—C54B171.5 (2)N01C—C01C—C02C—N11C7.9 (3)
C51B—N51B—C55B—C54B8.0 (3)C03C—C01C—C02C—N11C107.2 (3)
C53B—C54B—C55B—N51B17.9 (3)N01C—C01C—C03C—C04C33.4 (3)
O52B—C52B—N61B—C61B2.4 (4)C02C—C01C—C03C—C04C89.6 (3)
C51B—C52B—N61B—C61B175.7 (2)C01C—C03C—C04C—C05C40.5 (3)
C52B—N61B—C61B—C62B109.8 (3)C92C—N01C—C05C—C04C175.6 (2)
C52B—N61B—C61B—C63B129.6 (2)C01C—N01C—C05C—C04C10.1 (3)
N61B—C61B—C62B—O62B61.7 (3)C03C—C04C—C05C—N01C30.9 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N11A—H11A···O82A0.882.183.014 (3)158
N31A—H31A···O62A0.882.122.983 (3)167
N61A—H61A···O32A0.882.163.009 (3)163
N81A—H81A···O12A0.881.932.806 (3)173
N11B—H11C···O82B0.882.192.997 (3)152
N31B—H31C···O62B0.881.942.808 (3)168
N61B—H61C···O32B0.882.082.905 (3)155
N81B—H81C···O12B0.881.962.829 (3)168
N11C—H11E···N01C0.882.352.774 (3)109
N31C—H31E···O62C0.882.022.878 (3)166
N61C—H61E···O32C0.882.132.960 (3)158
N81C—H81E···O12C0.882.092.922 (3)158
N21A—H21A···O52Ci0.882.042.853 (3)154
N71A—H71A···O02B0.881.982.849 (3)170
N71B—H71C···O22C0.881.992.845 (3)163
N21C—H21E···O52B0.882.122.991 (3)168
O3W—H32W···O72C1.051.822.821 (4)158
N71C—H71E···O22Aii0.882.042.871 (3)156
N41A—H41A···O3Wi0.882.022.837 (3)155
N91A—H91A···O2W0.882.122.858 (3)141
N41B—H41C···O1D0.882.042.901 (3)168
N91B—H91C···O1W0.882.052.895 (3)160
O1D—H1D···O22B0.941.812.743 (3)174
O1E—H1E···O92A0.931.802.722 (3)170
O1F—H1F···O42A1.091.732.784 (3)160
O1G—H1G···O52A0.991.852.830 (4)174
O1W—H11W···O72B0.961.962.862 (3)156
O1W—H12W···O02Ciii0.842.042.854 (3)162
O2W—H22W···O72A0.991.842.793 (3)161
O2W—H21W···O1E0.961.862.818 (3)171
O3W—H32W···O72C1.051.822.821 (4)158
O3W—H31W···O1Fii1.091.822.846 (4)155
O4W—H42W···O62A1.082.043.037 (5)153
O4W—H41W···O42A1.041.872.909 (5)171
O5W—H51W···O82C0.961.852.807 (6)175
O5W—H52W···O42Civ0.912.052.963 (7)179
Symmetry codes: (i) x, y, z1; (ii) x, y, z+1; (iii) x, y+1, z; (iv) x1, y1, z.
Selected torsion angles (°) top
AnglesABC
Val1φ1-97.6 (3)-89.6 (3)-137.9 (2)
φ1134.9 (3)114.9 (2)160.4 (2)
Leu2φ2-88.8 (3)-104.4 (3)-117.2 (3)
φ2120.4 (3)113.5 (2)121.6 (2)
Leu3φ3-130.1 (3)-115.2 (2)-113.9 (3)
φ3115.4 (3)97.1 (2)106.5 (2)
D-Phe4φ453.9 (3)65.5 (3)59.4 (3)
φ4-130.8 (2)-123.6 (2)-133.1 (2)
Pro5φ5-96.1 (3)-93.8 (3)-87.7 (3)
φ57.3 (4)11.7 (3)0.7 (3)
Val6φ6-112.0 (3)-109.8 (3)-90.1 (3)
φ6167.0 (2)119.2 (2)117.6 (2)
Leu7φ7-120.8 (2)137.8 (2)-85.5 (3)
φ7113.5 (2)121.3 (2)110.2 (2)
Leu8φ8-122.9 (2)-118.4 (2)-93.4 (3)
φ8104.3 (2)89.7 (2)2.5 (3)
D-Phe9φ965.8 (3)56.0 (3)131.7 (3)
φ9-126.0 (2)-132.7 (3)-87.0 (3)
Pro10φ10-96.1 (3)-83.8 (3)-88.9 (3)
φ104.7 (3)-2.8 (3)-7.9 (3)
Note: The i+1 and i+2 positions of β-turns are D-Phe4–Pro5 and D-Phe9–Pro10.
Geometry of the hydrogen bonds (Å, °) top
D—H···AD···AD—H···ASymm op
Intramolecular
N11A—H···O82A3.014 (3)158
N31A—H···O62A2.983 (3)167
N61A—H···O32A3.009 (3)163
N81A—H···O12A2.806 (3)173
N11B—H···O82B2.997 (3)152
N31B—H···O62B2.808 (4)168
N61B—H···O32B2.905 (4)155
N81B—H···O12B2.829 (3)168
N61C—H···O32C2.960 (3)158
N81C—H···O12C2.922 (4)158
N31C—H···O62C2.878 (3)166
Intermolecular
N21A—H···O52C2.853 (3)154x, y, z-1
N71A—H···O02B2.849 (3)170
N71B—H···O22C2.845 (3)163
N21C—H···O52B2.991 (4)168
N41C—H···O72B3.096 (3)166
N71C—H···O22A2.871 (3)156x, y, z+1
Solvent related
N41A—H···O3W2.837 (3)155x, y, z-1
N91A—H···O2W2.858 (3)141
N41B—H···O1D2.901 (3)167
N91B—H···O1W2.895 (3)161
O1D—H···O22B2.743 (4)174
O1E—H···O92A2.722 (3)170
O1F—H···O42A2.785 (4)160
O1G—H···O52A2.830 (4)174
O1W—H···O72B2.862 (4)156
O1W—H···O02C2.854 (3)171x, y+1, z
O2W—H···O72A2.793 (3)161
O2W—H···O1E2.818 (3)171
O3W—H···O72C2.821 (4)158
O3W—H···O1F2.846 (4)155x, y, z+1
O4W—H···O62A3.037 (5)153
O4W—H···O42A2.909 (5)171
O5W—H···O82C2.807 (6)175
O5W—H···O42C2.963 (7)180x-1, y-1, z
Twist angles (°)a top
MoleculeAngleMoleculeAngle
LGS
A74.5C54.1
B68.3
GS.HCl (Asano & Doi, 2019)
A57.1B47.1
GS.TFA (Llamas-Saiz et al., 2007)
A49.1Bb58.4
TcGS (Doi et al., 2001)
A45.4
Notes: (a) the angles between the two least-squares planes of turns within a molecule. The planes are composed with six atoms: N(D-Phe), Cα(D-Phe), C(D-Phe), N(Pro), Cα(Pro) and C(Pro). GS.urea and BocGS are not included in the table because urea is a denaturing reagent, and BocGS has N-methylated amide bonds that lead to conformational restrictions. (b) The crystallographic symmetry is located on the molecule. This angle was calculated between the translated β-turns.
Puckering parameters for Pro residues top
Q2φ2χ1χ2χ3χ4θ
LGS
Pro5A0.387 (4)67.7 (5)39.0 (3)-37.3 (3)20.7 (3)4.3 (3)-27.4 (3)
Pro10A0.395 (4)68.6 (5)39.2 (3)-38.0 (3)21.5 (3)3.6 (3)-26.9 (3)
Pro5B0.397 (3)62.8 (5)40.2 (3)-35.8 (3)17.9 (3)8.0 (3)-30.4 (3)
Pro10B0.375 (3)84.7 (5)32.8 (3)-38.5 (3)28.6 (3)-8.1 (3)-15.6 (3)
Pro5C0.395 (4)76.4 (5)37.5 (3)-39.8 (3)26.3 (3)-2.4 (3)-22.2 (3)
Pro10C0.392 (4)86.5 (5)33.6 (3)-40.5 (3)30.9 (3)-10.1 (3)-14.6 (3)
GS.HCl (Asano & Doi, 2019)
Pro5A0.36 (3)93 (4)30 (3)-40 (3)32 (2)-13 (2)-9(3)
Pro10A0.33 (3)74 (5)34 (3)-32 (3)21 (3)0(3)-19 (3)
Pro5B0.43 (3)85 (4)38 (3)-45 (3)31 (3)-9(3)-17 (3)
Pro10B0.44 (3)92 (4)36 (3)-44 (3)36 (3)-14 (3)-12 (3)
GS.TFA (Llamas-Saiz et al., 2007)
Pro1A0.39 (1)77 (2)36.6 (9)-39 (1)26 (1)-3(1)-20.7 (9)
Pro6A0.38 (2)78 (2)35 (2)-39 (2)27 (2)-4(2)-19 (2)
Pro1B0.39 (2)77 (2)37 (1)-40 (1)26 (1)-2(1)-22 (1)
TcGS (Doi et al., 2001)
Pro50.396 (6)80.3 (7)36.1 (4)-40.2 (5)28.3 (5)-5.6 (5)-19.1 (4)
Pro100.386 (8)85.3 (9)33.5 (6)-33.9 (7)29.9 (6)-8.9 (6)-15.4 (6)
Notes: (*) Q2 and φ2 were defined by Cremer & Pople (1975) and calculated using PLATON (Spek, 2009). (**) Torsion angles χ1–χ4 and θ follow the definition of Saha & Shamala (2013). [ADD SCHEME]
 

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