[Leu²]Gramicidin S preserves the structural properties of its parent peptide and forms helically aligned β-sheets

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.

Computing details

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

Crystal data

C62H94N10O10·1.296C3H8O·1.403H2O	Z = 3
Mr = 1242.67	F(000) = 2022
Triclinic, P1	Dx = 1.163 Mg m^−3
a = 14.4354 (1) Å	Cu Kα radiation, λ = 1.54184 Å
b = 14.4617 (1) Å	Cell parameters from 50966 reflections
c = 28.6558 (2) Å	θ = 3.2–74.1°
α = 93.284 (1)°	µ = 0.65 mm^−1
β = 101.441 (1)°	T = 103 K
γ = 113.330 (1)°	Plate, colourless
V = 5322.25 (8) Å^3	0.60 × 0.38 × 0.07 mm

Data collection

XtaLAB P200K diffractometer	26402 independent reflections
Radiation source: rotating anode	25914 reflections with I > 2σ(I)
Detector resolution: 5.811 pixels mm^-1	Rint = 0.022
ω–scan	θmax = 68.3°, θmin = 3.2°
Absorption correction: multi-scan (CrysAlis PRO; Rigaku OD, 2015)	h = −17→17
Tmin = 0.895, Tmax = 1.000	k = −17→17
61807 measured reflections	l = −33→25

Refinement

Refinement on F^2	Hydrogen site location: mixed
Least-squares matrix: full	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.035	w = 1/[σ^2(Fo^2) + (0.0602P)^2 + 2.1537P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.091	(Δ/σ)max = 2.392
S = 0.90	Δρmax = 0.56 e Å^−3
26402 reflections	Δρmin = −0.46 e Å^−3
2530 parameters	Absolute 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 restraints	Absolute structure parameter: 0.01 (5)

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
O1W	0.22009 (18)	1.01437 (17)	0.77677 (7)	0.0413 (5)
H11W	0.247700	0.965640	0.785748	0.062*
H12W	0.213630	1.034420	0.803540	0.062*
O2W	0.71044 (14)	0.99707 (14)	0.47740 (7)	0.0307 (4)
H21W	0.740270	1.066521	0.471457	0.046*
H22W	0.634500	0.962900	0.473340	0.046*
O3W	−0.13218 (17)	0.47971 (18)	1.10776 (8)	0.0425 (5)
H31W	−0.114980	0.560750	1.113029	0.064*
H32W	−0.069100	0.476477	1.095779	0.064*
O4W	0.0073 (3)	0.8501 (3)	0.27800 (17)	0.0467 (16)	0.537 (9)
H41W	−0.052342	0.777708	0.265010	0.070*	0.537 (9)
H42W	0.081780	0.848392	0.291090	0.070*	0.537 (9)
O5W	−0.3593 (4)	−0.0548 (4)	0.94520 (19)	0.084 (2)	0.673 (11)
H51W	−0.309130	0.013990	0.947280	0.125*	0.673 (11)
H52W	−0.420160	−0.059912	0.951930	0.125*	0.673 (11)
O1D	0.63646 (17)	0.51701 (15)	0.55953 (7)	0.0360 (4)
H1D	0.610150	0.566020	0.563162	0.054*
C1D	0.5836 (3)	0.4399 (2)	0.51778 (11)	0.0387 (7)
H1D1	0.601966	0.381163	0.523834	0.046*
C2D	0.4671 (3)	0.4019 (3)	0.50992 (15)	0.0543 (9)
H2D1	0.446527	0.377583	0.539105	0.081*
H2D2	0.432636	0.345844	0.482879	0.081*
H2D3	0.446637	0.457487	0.502698	0.081*
C3D	0.6201 (3)	0.4791 (3)	0.47427 (12)	0.0456 (8)
H3D1	0.602808	0.536799	0.467468	0.068*
H3D2	0.585746	0.424750	0.446500	0.068*
H3D3	0.695540	0.501356	0.480486	0.068*
O1E	0.77967 (19)	1.19372 (16)	0.45117 (8)	0.0456 (5)
H1E	0.773668	1.157051	0.421982	0.068*
C1E	0.8403 (5)	1.2972 (3)	0.45778 (17)	0.0798 (9)
H1E1	0.912021	1.300150	0.467008	0.096*
C2E	0.8428 (5)	1.3444 (3)	0.41501 (17)	0.0851 (12)
H2E1	0.855167	1.303881	0.390332	0.128*
H2E2	0.898885	1.413229	0.422516	0.128*
H2E3	0.776192	1.348268	0.403014	0.128*
C3E	0.8350 (4)	1.3505 (3)	0.50116 (16)	0.0717 (10)
H3E1	0.769512	1.358459	0.495353	0.107*
H3E2	0.893526	1.417811	0.509656	0.107*
H3E3	0.838408	1.311133	0.527660	0.107*
O1F	−0.0983 (2)	0.6794 (2)	0.14628 (10)	0.0616 (7)
H1F	−0.101198	0.680720	0.184120	0.092*
C1F	−0.1447 (4)	0.7442 (4)	0.12861 (16)	0.0700 (12)
H1F1	−0.106686	0.779462	0.104641	0.084*
C2F	−0.1376 (3)	0.8235 (3)	0.16432 (19)	0.0661 (12)
H2F1	−0.174945	0.792298	0.188396	0.099*
H2F2	−0.168674	0.866308	0.148560	0.099*
H2F3	−0.064422	0.865399	0.180152	0.099*
C3F	−0.2532 (5)	0.6790 (4)	0.1014 (2)	0.0974 (18)
H3F1	−0.252518	0.631547	0.075744	0.146*
H3F2	−0.285928	0.721929	0.087163	0.146*
H3F3	−0.292672	0.640387	0.123294	0.146*
O1G	−0.0489 (2)	0.8385 (2)	0.48819 (10)	0.0565 (8)	0.889 (6)
H1G	−0.053692	0.828772	0.453270	0.085*	0.889 (6)
C1G	−0.1336 (5)	0.7445 (6)	0.4922 (3)	0.0485 (9)	0.445 (3)
H1G1	−0.151663	0.688369	0.465381	0.058*	0.445 (3)
C2G	−0.0972 (6)	0.7194 (7)	0.5415 (3)	0.0458 (12)	0.445 (3)
H2G1	−0.044263	0.693523	0.540316	0.069*	0.445 (3)
H2G2	−0.156387	0.667513	0.550415	0.069*	0.445 (3)
H2G3	−0.067455	0.781097	0.565432	0.069*	0.445 (3)
C3G	−0.2224 (10)	0.7770 (17)	0.4928 (8)	0.0448 (12)	0.445 (3)
H3G1	−0.198896	0.835261	0.518250	0.067*	0.445 (3)
H3G2	−0.281749	0.720173	0.499017	0.067*	0.445 (3)
H3G3	−0.243424	0.796438	0.461580	0.067*	0.445 (3)
C1G'	−0.1235 (6)	0.7849 (6)	0.5162 (3)	0.0499 (9)	0.445 (3)
H1G'	−0.101690	0.823985	0.549339	0.060*	0.445 (3)
C2G'	−0.1162 (6)	0.6844 (6)	0.5190 (3)	0.0486 (12)	0.445 (3)
H2G4	−0.044347	0.696334	0.533760	0.073*	0.445 (3)
H2G5	−0.137430	0.646244	0.486465	0.073*	0.445 (3)
H2G6	−0.162049	0.645141	0.538530	0.073*	0.445 (3)
C3G'	−0.2330 (10)	0.7702 (17)	0.4925 (8)	0.0449 (12)	0.445 (3)
H3G4	−0.237298	0.836192	0.494542	0.067*	0.445 (3)
H3G5	−0.281937	0.724390	0.509070	0.067*	0.445 (3)
H3G6	−0.250701	0.740407	0.458622	0.067*	0.445 (3)
N11A	0.60268 (15)	0.94908 (16)	0.24239 (8)	0.0243 (4)
H11A	0.633101	0.928809	0.266881	0.029*
C11A	0.50570 (18)	0.8757 (2)	0.21060 (10)	0.0260 (5)
H11B	0.496525	0.898444	0.178357	0.031*
C12A	0.41237 (19)	0.86278 (18)	0.23086 (9)	0.0227 (5)
O12A	0.41139 (14)	0.84963 (16)	0.27290 (7)	0.0337 (4)
C13A	0.5124 (2)	0.7704 (2)	0.20502 (12)	0.0365 (6)
H13A	0.531765	0.753580	0.237873	0.044*
C14A	0.4108 (3)	0.6861 (2)	0.17798 (13)	0.0464 (8)
H14A	0.390158	0.702085	0.145842	0.070*
H14B	0.357260	0.679354	0.195552	0.070*
H14C	0.418788	0.621994	0.174948	0.070*
C15A	0.5972 (3)	0.7784 (3)	0.17911 (17)	0.0614 (11)
H15A	0.603407	0.713311	0.176624	0.092*
H15B	0.663530	0.832285	0.197298	0.092*
H15C	0.579194	0.794665	0.146761	0.092*
N21A	0.33060 (15)	0.86256 (16)	0.19943 (7)	0.0229 (4)
H21A	0.338624	0.882739	0.171535	0.027*
C21A	0.22799 (18)	0.82986 (19)	0.20980 (9)	0.0233 (5)
H21B	0.236137	0.845113	0.245231	0.028*
C22A	0.16976 (18)	0.7151 (2)	0.19332 (9)	0.0242 (5)
O22A	0.15406 (15)	0.67796 (14)	0.15099 (7)	0.0306 (4)
C23A	0.1686 (2)	0.8858 (2)	0.18301 (10)	0.0284 (6)
H23A	0.096688	0.856552	0.187321	0.034*
H23B	0.164377	0.872805	0.148187	0.034*
C24A	0.2162 (2)	1.0014 (2)	0.19915 (12)	0.0364 (7)
H24A	0.290961	1.029264	0.197922	0.044*
C25A	0.1624 (3)	1.0519 (3)	0.16511 (13)	0.0467 (8)
H25A	0.088632	1.024865	0.165293	0.070*
H25B	0.169261	1.037628	0.132417	0.070*
H25C	0.194776	1.125649	0.175703	0.070*
C26A	0.2117 (3)	1.0278 (3)	0.25039 (13)	0.0537 (9)
H26A	0.245075	1.101894	0.259793	0.081*
H26B	0.248211	0.996469	0.272109	0.081*
H26C	0.139019	1.001958	0.252388	0.081*
N31A	0.13981 (16)	0.65869 (16)	0.22745 (8)	0.0241 (4)
H31A	0.155142	0.689366	0.257151	0.029*
C31A	0.08250 (18)	0.54785 (19)	0.21720 (9)	0.0240 (5)
H31B	0.058203	0.525667	0.181561	0.029*
C32A	−0.01119 (19)	0.52151 (19)	0.23910 (9)	0.0252 (5)
O32A	0.00082 (13)	0.53938 (14)	0.28299 (6)	0.0294 (4)
C33A	0.1500 (2)	0.4944 (2)	0.23919 (10)	0.0285 (5)
H33A	0.208944	0.510515	0.223725	0.034*
H33B	0.179012	0.521698	0.273913	0.034*
C34A	0.0908 (2)	0.3785 (2)	0.23348 (10)	0.0310 (6)
H34A	0.033929	0.364387	0.250746	0.037*
C35A	0.0400 (3)	0.3293 (2)	0.18163 (12)	0.0404 (7)
H35A	0.093466	0.342835	0.163353	0.061*
H35B	−0.008911	0.357485	0.167640	0.061*
H35C	0.002538	0.255567	0.180270	0.061*
C36A	0.1607 (3)	0.3308 (3)	0.25758 (14)	0.0538 (9)
H36A	0.120584	0.257111	0.254630	0.081*
H36B	0.188324	0.360226	0.291728	0.081*
H36C	0.218362	0.344354	0.241962	0.081*
N41A	−0.10475 (16)	0.48016 (17)	0.20861 (8)	0.0261 (4)
H41A	−0.111821	0.462098	0.177813	0.031*
C41A	−0.19531 (19)	0.4657 (2)	0.22787 (10)	0.0262 (5)
H41B	−0.203418	0.414992	0.250775	0.031*
C42A	−0.17519 (19)	0.5695 (2)	0.25479 (10)	0.0271 (5)
O42A	−0.14616 (15)	0.64590 (15)	0.23501 (7)	0.0341 (4)
C43A	−0.2932 (2)	0.4274 (2)	0.18642 (10)	0.0326 (6)
H43A	−0.288324	0.481053	0.165822	0.039*
H43B	−0.298213	0.366784	0.166380	0.039*
C44A	−0.38985 (19)	0.4001 (2)	0.20578 (10)	0.0300 (6)
C45A	−0.4419 (2)	0.3013 (2)	0.21456 (11)	0.0371 (6)
H45A	−0.420512	0.249914	0.205834	0.045*
C46A	−0.5250 (2)	0.2776 (3)	0.23604 (13)	0.0502 (8)
H46A	−0.561027	0.209697	0.241394	0.060*
C47A	−0.5556 (2)	0.3517 (3)	0.24960 (14)	0.0545 (9)
H47A	−0.611221	0.335581	0.265102	0.065*
C48A	−0.5049 (2)	0.4500 (3)	0.24059 (13)	0.0481 (8)
H48A	−0.526409	0.501190	0.249527	0.058*
C49A	−0.4224 (2)	0.4738 (2)	0.21842 (11)	0.0368 (6)
H49A	−0.388326	0.541181	0.211949	0.044*
N51A	−0.18973 (16)	0.57390 (16)	0.29938 (8)	0.0265 (5)
C51A	−0.1757 (2)	0.6695 (2)	0.32640 (11)	0.0324 (6)
H51A	−0.190126	0.714735	0.303613	0.039*
C52A	−0.0681 (2)	0.7273 (2)	0.36112 (10)	0.0301 (6)
O52A	−0.05551 (16)	0.80129 (16)	0.38928 (9)	0.0452 (6)
C53A	−0.2594 (2)	0.6332 (3)	0.35416 (12)	0.0440 (8)
H53A	−0.328339	0.620425	0.333679	0.053*
H53B	−0.243400	0.683194	0.382927	0.053*
C54A	−0.2554 (2)	0.5348 (3)	0.36829 (12)	0.0444 (8)
H54A	−0.322211	0.489020	0.374641	0.053*
H54B	−0.198973	0.548921	0.397418	0.053*
C55A	−0.2342 (2)	0.4871 (2)	0.32465 (10)	0.0334 (6)
H55A	−0.184412	0.456640	0.334903	0.040*
H55B	−0.299322	0.434046	0.303924	0.040*
N61A	0.00508 (15)	0.69286 (16)	0.35979 (8)	0.0238 (4)
H61A	−0.009053	0.639887	0.338482	0.029*
C61A	0.10738 (18)	0.74115 (19)	0.39280 (9)	0.0239 (5)
H61B	0.106047	0.795303	0.415638	0.029*
C62A	0.19160 (18)	0.79433 (18)	0.36584 (9)	0.0219 (5)
O62A	0.17493 (14)	0.78188 (15)	0.32158 (7)	0.0347 (4)
C63A	0.1334 (2)	0.6660 (2)	0.42331 (10)	0.0271 (5)
H63A	0.206928	0.702946	0.442463	0.033*
C64A	0.1266 (2)	0.5718 (2)	0.39280 (11)	0.0330 (6)
H64A	0.149766	0.530204	0.413919	0.050*
H64B	0.171131	0.593350	0.370184	0.050*
H64C	0.054490	0.531567	0.374797	0.050*
C65A	0.0649 (3)	0.6361 (2)	0.45916 (11)	0.0412 (7)
H65A	−0.008377	0.603348	0.441608	0.062*
H65B	0.076948	0.697153	0.480562	0.062*
H65C	0.082120	0.588520	0.478304	0.062*
N71A	0.28245 (15)	0.85683 (16)	0.39501 (8)	0.0230 (4)
H71A	0.287431	0.860525	0.426227	0.028*
C71A	0.37438 (17)	0.91966 (18)	0.37895 (9)	0.0220 (5)
H71B	0.359456	0.907440	0.342995	0.026*
C72A	0.46101 (18)	0.88819 (18)	0.40072 (9)	0.0210 (5)
O72A	0.49419 (13)	0.90218 (14)	0.44499 (6)	0.0263 (4)
C73A	0.4040 (2)	1.03148 (19)	0.39656 (11)	0.0288 (6)
H73A	0.412453	1.040331	0.431889	0.035*
H73B	0.345511	1.048352	0.382055	0.035*
C74A	0.5034 (2)	1.1083 (2)	0.38530 (12)	0.0372 (7)
H74A	0.562761	1.093230	0.401519	0.045*
C75A	0.5226 (3)	1.2151 (3)	0.40742 (18)	0.0628 (11)
H75A	0.587220	1.265035	0.401681	0.094*
H75B	0.528334	1.217514	0.442172	0.094*
H75C	0.464480	1.231024	0.392594	0.094*
C76A	0.4995 (3)	1.1022 (3)	0.33203 (14)	0.0521 (9)
H76A	0.490874	1.034156	0.319322	0.078*
H76B	0.564283	1.153388	0.327053	0.078*
H76C	0.440673	1.115050	0.315188	0.078*
N81A	0.49301 (15)	0.84314 (15)	0.36944 (7)	0.0209 (4)
H81A	0.469002	0.840789	0.338467	0.025*
C81A	0.56629 (18)	0.79736 (18)	0.38424 (9)	0.0208 (5)
H81B	0.590947	0.810821	0.420143	0.025*
C82A	0.65899 (18)	0.84933 (19)	0.36200 (9)	0.0217 (5)
O82A	0.65236 (13)	0.82946 (13)	0.31870 (6)	0.0256 (4)
C83A	0.51646 (19)	0.68294 (19)	0.36737 (10)	0.0259 (5)
H83A	0.566467	0.654645	0.380905	0.031*
H83B	0.503963	0.670978	0.331859	0.031*
C84A	0.4138 (2)	0.6241 (2)	0.38113 (10)	0.0288 (6)
H84A	0.361393	0.647900	0.364507	0.035*
C85A	0.4228 (2)	0.6412 (2)	0.43522 (11)	0.0359 (6)
H85A	0.478832	0.624762	0.452459	0.054*
H85B	0.357061	0.597083	0.442273	0.054*
H85C	0.438420	0.712572	0.445637	0.054*
C86A	0.3756 (3)	0.5110 (2)	0.36273 (14)	0.0488 (8)
H86A	0.369272	0.501379	0.327921	0.073*
H86B	0.307606	0.473264	0.369426	0.073*
H86C	0.425323	0.485798	0.379010	0.073*
N91A	0.74535 (15)	0.91770 (16)	0.39213 (8)	0.0246 (4)
H91A	0.750423	0.923806	0.423371	0.030*
C91A	0.83130 (19)	0.9823 (2)	0.37301 (9)	0.0259 (5)
H91B	0.850851	0.939343	0.351748	0.031*
C92A	0.79229 (19)	1.0513 (2)	0.34343 (9)	0.0281 (6)
O92A	0.75008 (16)	1.09865 (16)	0.36121 (7)	0.0369 (4)
C93A	0.92427 (19)	1.0451 (2)	0.41528 (9)	0.0280 (5)
H93A	0.904868	1.090085	0.434809	0.034*
H93B	0.940029	0.998202	0.436047	0.034*
C94A	1.02082 (19)	1.1095 (2)	0.39965 (9)	0.0266 (5)
C95A	1.0626 (2)	1.2148 (2)	0.40962 (13)	0.0427 (7)
H95A	1.028881	1.246793	0.425582	0.051*
C96A	1.1534 (3)	1.2742 (3)	0.39651 (15)	0.0543 (9)
H96A	1.181303	1.346377	0.403569	0.065*
C97A	1.2024 (2)	1.2289 (3)	0.37350 (13)	0.0445 (8)
H97A	1.263897	1.269505	0.364225	0.053*
C98A	1.1624 (2)	1.1240 (3)	0.36373 (11)	0.0372 (7)
H98A	1.196897	1.092664	0.347933	0.045*
C99A	1.0722 (2)	1.0640 (2)	0.37684 (10)	0.0301 (6)
H99A	1.045539	0.991877	0.370257	0.036*
N01A	0.79979 (16)	1.05328 (18)	0.29762 (8)	0.0292 (5)
C01A	0.7569 (2)	1.1119 (2)	0.26704 (10)	0.0322 (6)
H01A	0.757275	1.171118	0.287030	0.039*
C02A	0.6472 (2)	1.04664 (19)	0.23557 (9)	0.0274 (5)
O02A	0.60814 (16)	1.08433 (14)	0.20493 (7)	0.0346 (4)
C03A	0.8343 (2)	1.1485 (2)	0.23574 (11)	0.0430 (7)
H03A	0.803379	1.166436	0.205530	0.052*
H03B	0.897962	1.208360	0.253120	0.052*
C04A	0.8577 (2)	1.0567 (3)	0.22569 (11)	0.0416 (7)
H04A	0.925560	1.077378	0.217165	0.050*
H04B	0.802815	1.006263	0.199078	0.050*
C05A	0.8600 (2)	1.0127 (3)	0.27342 (11)	0.0382 (7)
H05A	0.827024	0.937312	0.267453	0.046*
H05B	0.932142	1.036085	0.292893	0.046*
N11B	0.38342 (16)	0.99139 (15)	0.56088 (7)	0.0223 (4)
H11C	0.388888	1.038884	0.583219	0.027*
C11B	0.47230 (19)	0.96547 (19)	0.56210 (9)	0.0227 (5)
H11D	0.470553	0.940454	0.528536	0.027*
C12B	0.46105 (19)	0.87987 (19)	0.59232 (9)	0.0233 (5)
O12B	0.46475 (17)	0.89182 (14)	0.63546 (7)	0.0354 (5)
C13B	0.57401 (19)	1.06047 (19)	0.58230 (9)	0.0246 (5)
H13B	0.569986	1.091323	0.613558	0.029*
C14B	0.6673 (2)	1.0332 (2)	0.59194 (10)	0.0320 (6)
H14D	0.660379	0.987574	0.616294	0.048*
H14E	0.731337	1.095462	0.603649	0.048*
H14F	0.670202	0.999041	0.562062	0.048*
C15B	0.5867 (2)	1.1390 (2)	0.54756 (10)	0.0303 (6)
H15D	0.651461	1.199719	0.560880	0.045*
H15E	0.527770	1.157861	0.543209	0.045*
H15F	0.589091	1.109535	0.516388	0.045*
N21B	0.44622 (16)	0.79054 (16)	0.56843 (8)	0.0240 (4)
H21C	0.446162	0.786908	0.537659	0.029*
C21B	0.43020 (19)	0.69914 (19)	0.59100 (9)	0.0242 (5)
H21D	0.413881	0.708858	0.622753	0.029*
C22B	0.53054 (19)	0.68359 (18)	0.59907 (9)	0.0230 (5)
O22B	0.56140 (15)	0.66353 (14)	0.56422 (7)	0.0298 (4)
C23B	0.3396 (2)	0.6075 (2)	0.55860 (10)	0.0300 (6)
H23C	0.355593	0.600111	0.526921	0.036*
H23D	0.276813	0.621472	0.553259	0.036*
C24B	0.3145 (2)	0.5058 (2)	0.57825 (12)	0.0357 (6)
H24B	0.378936	0.493330	0.584531	0.043*
C25B	0.2805 (3)	0.5060 (2)	0.62507 (13)	0.0430 (7)
H25D	0.335179	0.561055	0.649293	0.065*
H25E	0.267817	0.440525	0.636516	0.065*
H25F	0.216423	0.516627	0.619631	0.065*
C26B	0.2315 (3)	0.4202 (2)	0.53974 (14)	0.0490 (8)
H26D	0.167937	0.431551	0.532524	0.074*
H26E	0.216707	0.354783	0.551532	0.074*
H26F	0.256716	0.419389	0.510445	0.074*
N31B	0.57964 (16)	0.69444 (15)	0.64513 (8)	0.0224 (4)
H31C	0.550932	0.707958	0.667463	0.027*
C31B	0.67800 (19)	0.68530 (18)	0.66079 (9)	0.0228 (5)
H31D	0.703190	0.673702	0.631852	0.027*
C32B	0.65670 (18)	0.59304 (18)	0.68695 (9)	0.0209 (5)
O32B	0.65227 (13)	0.59771 (13)	0.72970 (6)	0.0249 (4)
C33B	0.76061 (19)	0.78130 (19)	0.69376 (10)	0.0265 (5)
H33C	0.738585	0.787968	0.723904	0.032*
H33D	0.826392	0.772823	0.702349	0.032*
C34B	0.7816 (2)	0.87950 (19)	0.67235 (10)	0.0284 (5)
H34B	0.717620	0.892547	0.667974	0.034*
C35B	0.8070 (2)	0.8733 (2)	0.62350 (11)	0.0378 (7)
H35D	0.867002	0.856201	0.626586	0.057*
H35E	0.823332	0.939093	0.611974	0.057*
H35F	0.746965	0.820440	0.600490	0.057*
C36B	0.8704 (3)	0.9689 (2)	0.70699 (12)	0.0449 (8)
H36D	0.933712	0.956949	0.712345	0.067*
H36E	0.851910	0.975259	0.737748	0.067*
H36F	0.882623	1.031845	0.693097	0.067*
N41B	0.64124 (17)	0.50624 (16)	0.66072 (8)	0.0253 (4)
H41C	0.646701	0.505407	0.630672	0.030*
C41B	0.6153 (2)	0.41312 (18)	0.68236 (9)	0.0238 (5)
H41D	0.668360	0.426700	0.713222	0.029*
C42B	0.5080 (2)	0.38346 (18)	0.69364 (9)	0.0241 (5)
O42B	0.43179 (14)	0.37276 (15)	0.66251 (7)	0.0310 (4)
C43B	0.6180 (2)	0.32877 (19)	0.64825 (10)	0.0278 (5)
H43C	0.580647	0.261770	0.657831	0.033*
H43D	0.581896	0.328410	0.614988	0.033*
C44B	0.7282 (2)	0.3448 (2)	0.64954 (10)	0.0285 (6)
C45B	0.7904 (2)	0.4163 (2)	0.62553 (12)	0.0366 (7)
H45B	0.761914	0.453656	0.605670	0.044*
C46B	0.8934 (2)	0.4333 (3)	0.63041 (14)	0.0479 (9)
H46B	0.935090	0.482749	0.614066	0.057*
C47B	0.9359 (3)	0.3801 (3)	0.65835 (14)	0.0584 (11)
H47B	1.007263	0.393752	0.662235	0.070*
C48B	0.8738 (3)	0.3055 (4)	0.68111 (13)	0.0587 (11)
H48B	0.902062	0.265990	0.699430	0.070*
C49B	0.7710 (3)	0.2888 (3)	0.67713 (12)	0.0436 (8)
H49B	0.729434	0.238867	0.693317	0.052*
N51B	0.50456 (16)	0.37298 (15)	0.74023 (8)	0.0233 (4)
C51B	0.4109 (2)	0.35263 (18)	0.75756 (10)	0.0244 (5)
H51B	0.347316	0.311532	0.731462	0.029*
C52B	0.40486 (19)	0.45000 (19)	0.77901 (9)	0.0239 (5)
O52B	0.34007 (15)	0.44106 (14)	0.80276 (8)	0.0345 (4)
C53B	0.4232 (2)	0.2903 (2)	0.79788 (10)	0.0297 (6)
H53C	0.380460	0.292050	0.820719	0.036*
H53D	0.404065	0.218568	0.784787	0.036*
C54B	0.5389 (2)	0.3453 (2)	0.82170 (10)	0.0312 (6)
H54C	0.564710	0.298994	0.838416	0.037*
H54D	0.553046	0.404903	0.845266	0.037*
C55B	0.5902 (2)	0.3790 (2)	0.77971 (10)	0.0270 (5)
H55C	0.645005	0.449444	0.788497	0.032*
H55D	0.621423	0.332976	0.770497	0.032*
N61B	0.47317 (16)	0.53890 (15)	0.77142 (8)	0.0229 (4)
H61C	0.515241	0.538571	0.753063	0.028*
C61B	0.48042 (19)	0.63648 (18)	0.79250 (9)	0.0227 (5)
H61D	0.436343	0.624380	0.816337	0.027*
C62B	0.43974 (19)	0.68649 (18)	0.75252 (9)	0.0229 (5)
O62B	0.48261 (16)	0.70932 (16)	0.71923 (7)	0.0353 (4)
C63B	0.5930 (2)	0.7086 (2)	0.81813 (10)	0.0274 (5)
H63B	0.634763	0.726401	0.793379	0.033*
C64B	0.6420 (2)	0.6591 (2)	0.85499 (11)	0.0376 (7)
H64D	0.599576	0.637218	0.878417	0.056*
H64E	0.712220	0.708382	0.871719	0.056*
H64F	0.645871	0.599847	0.838564	0.056*
C65B	0.5940 (2)	0.8065 (2)	0.84200 (11)	0.0354 (6)
H65D	0.551024	0.790020	0.865469	0.053*
H65E	0.566050	0.839184	0.817370	0.053*
H65F	0.665482	0.852982	0.858438	0.053*
N71B	0.35779 (16)	0.70453 (15)	0.75657 (8)	0.0227 (4)
H71C	0.328585	0.684635	0.780550	0.027*
C71B	0.31566 (19)	0.75645 (18)	0.72213 (9)	0.0232 (5)
H71D	0.341808	0.754532	0.692436	0.028*
C72B	0.35254 (18)	0.86747 (18)	0.74447 (9)	0.0217 (5)
O72B	0.33238 (15)	0.88908 (14)	0.78254 (7)	0.0295 (4)
C73B	0.1965 (2)	0.7056 (2)	0.70847 (10)	0.0301 (6)
H73C	0.172787	0.631775	0.698022	0.036*
H73D	0.170412	0.713759	0.737196	0.036*
C74B	0.1502 (2)	0.7513 (2)	0.66789 (10)	0.0300 (6)
H74B	0.191575	0.826774	0.674502	0.036*
C75B	0.1590 (2)	0.7133 (2)	0.61896 (11)	0.0375 (7)
H75D	0.117140	0.639641	0.610935	0.056*
H75E	0.231871	0.728196	0.620090	0.056*
H75F	0.133625	0.747747	0.594379	0.056*
C76B	0.0378 (2)	0.7304 (3)	0.66747 (13)	0.0455 (8)
H76D	0.008952	0.756584	0.640116	0.068*
H76E	0.035574	0.764431	0.697535	0.068*
H76F	−0.003278	0.656862	0.664482	0.068*
N81B	0.40639 (15)	0.93584 (15)	0.71975 (7)	0.0212 (4)
H81C	0.417547	0.913080	0.693209	0.025*
C81B	0.44824 (18)	1.04616 (18)	0.73371 (9)	0.0215 (5)
H81D	0.431065	1.061696	0.764527	0.026*
C82B	0.39680 (18)	1.08801 (17)	0.69341 (9)	0.0203 (5)
O82B	0.43374 (13)	1.11149 (13)	0.65833 (6)	0.0235 (4)
C83B	0.5664 (2)	1.0933 (2)	0.74021 (10)	0.0271 (5)
H83C	0.581846	1.078548	0.709189	0.033*
H83D	0.592644	1.168217	0.748037	0.033*
C84B	0.6254 (2)	1.0562 (2)	0.77906 (11)	0.0334 (6)
H84B	0.603978	0.981927	0.768748	0.040*	0.672 (5)
H84'	0.573963	0.990006	0.784930	0.040*	0.328 (5)
C85B	0.6063 (4)	1.0679 (4)	0.82716 (15)	0.0361 (10)	0.672 (5)
H85D	0.619037	1.138870	0.836702	0.054*	0.672 (5)
H85E	0.653059	1.049284	0.850472	0.054*	0.672 (5)
H85F	0.533992	1.023329	0.826339	0.054*	0.672 (5)
C86B	0.7427 (4)	1.1123 (5)	0.7804 (2)	0.0489 (13)	0.672 (5)
H86D	0.765696	1.185668	0.789780	0.073*	0.672 (5)
H86E	0.753789	1.099687	0.748426	0.073*	0.672 (5)
H86F	0.782807	1.087095	0.803855	0.073*	0.672 (5)
C85'	0.6634 (9)	1.1334 (9)	0.8275 (4)	0.047 (2)	0.328 (5)
H85G	0.698103	1.108268	0.853347	0.070*	0.328 (5)
H85H	0.603391	1.139399	0.836105	0.070*	0.328 (5)
H85I	0.712176	1.200337	0.822961	0.070*	0.328 (5)
C86'	0.7108 (10)	1.0374 (12)	0.7690 (5)	0.060 (3)	0.328 (5)
H86G	0.688223	0.994599	0.737544	0.090*	0.328 (5)
H86H	0.733943	1.002490	0.793995	0.090*	0.328 (5)
H86I	0.768390	1.102343	0.768528	0.090*	0.328 (5)
N91B	0.30791 (16)	1.09289 (16)	0.69732 (8)	0.0234 (4)
H91C	0.287638	1.084688	0.724382	0.028*
C91B	0.24549 (19)	1.11214 (19)	0.65562 (9)	0.0229 (5)
H91D	0.284078	1.181480	0.647751	0.027*
C92B	0.22169 (18)	1.03034 (19)	0.61317 (9)	0.0226 (5)
O92B	0.19103 (15)	0.94071 (14)	0.61884 (7)	0.0317 (4)
C93B	0.1432 (2)	1.1034 (2)	0.66736 (10)	0.0294 (6)
H93C	0.105352	1.034069	0.674469	0.035*
H93D	0.158891	1.152614	0.696418	0.035*
C94B	0.07534 (19)	1.1245 (2)	0.62590 (10)	0.0278 (5)
C95B	0.0142 (2)	1.0487 (2)	0.58653 (10)	0.0295 (5)
H95B	0.013017	0.982537	0.586553	0.035*
C96B	−0.0445 (2)	1.0687 (2)	0.54765 (11)	0.0338 (6)
H96B	−0.085619	1.016496	0.521071	0.041*
C97B	−0.0438 (2)	1.1641 (2)	0.54717 (11)	0.0378 (7)
H97B	−0.084857	1.177491	0.520473	0.045*
C98B	0.0170 (2)	1.2405 (2)	0.58579 (11)	0.0397 (7)
H98B	0.018357	1.306650	0.585411	0.048*
C99B	0.0760 (2)	1.2203 (2)	0.62496 (11)	0.0366 (7)
H99B	0.117181	1.272811	0.651425	0.044*
N01B	0.23595 (15)	1.05932 (15)	0.57039 (7)	0.0213 (4)
C01B	0.20860 (19)	0.98079 (19)	0.52894 (9)	0.0232 (5)
H01B	0.143016	0.921011	0.529280	0.028*
C02B	0.29539 (19)	0.94595 (18)	0.52743 (9)	0.0218 (5)
O02B	0.28063 (14)	0.87878 (14)	0.49423 (6)	0.0287 (4)
C03B	0.1900 (2)	1.0347 (2)	0.48597 (10)	0.0293 (6)
H03C	0.204842	1.006805	0.457373	0.035*
H03D	0.117463	1.027955	0.477704	0.035*
C04B	0.2665 (2)	1.1453 (2)	0.50390 (10)	0.0298 (6)
H04C	0.244567	1.191998	0.485401	0.036*
H04D	0.337305	1.156288	0.501220	0.036*
C05B	0.2630 (2)	1.16175 (19)	0.55648 (10)	0.0268 (5)
H05C	0.331345	1.211017	0.576424	0.032*
H05D	0.209579	1.186752	0.559736	0.032*
N11C	0.11728 (16)	0.20779 (15)	0.88180 (8)	0.0245 (4)
H11E	0.068885	0.205401	0.896766	0.029*
C11C	0.1681 (2)	0.29917 (19)	0.86120 (9)	0.0254 (5)
H11F	0.235449	0.301093	0.856242	0.031*
C12C	0.19106 (19)	0.39259 (18)	0.89633 (9)	0.0224 (5)
O12C	0.14244 (14)	0.38751 (13)	0.92773 (7)	0.0268 (4)
C13C	0.1011 (2)	0.3009 (2)	0.81205 (10)	0.0315 (6)
H13C	0.139286	0.366586	0.800837	0.038*
C14C	0.0877 (3)	0.2145 (2)	0.77460 (11)	0.0404 (7)
H14G	0.047265	0.148945	0.783839	0.061*
H14H	0.156175	0.218218	0.772810	0.061*
H14I	0.051086	0.220640	0.743082	0.061*
C15C	−0.0026 (3)	0.2978 (3)	0.81689 (11)	0.0420 (7)
H15G	−0.040620	0.304896	0.785950	0.063*
H15H	0.009006	0.353826	0.841452	0.063*
H15I	−0.043170	0.232702	0.826413	0.063*
N21C	0.26404 (17)	0.47836 (15)	0.88869 (8)	0.0244 (4)
H21E	0.295121	0.474169	0.865677	0.029*
C21C	0.29539 (19)	0.57817 (19)	0.91596 (9)	0.0237 (5)
H21F	0.257338	0.572336	0.942030	0.028*
C22C	0.2696 (2)	0.64492 (19)	0.88104 (9)	0.0262 (5)
O22C	0.3060 (2)	0.65741 (17)	0.84567 (8)	0.0460 (6)
C23C	0.4127 (3)	0.6210 (3)	0.93781 (13)	0.0478 (8)
H23E	0.426098	0.567454	0.954111	0.057*	0.672 (5)
H23F	0.446807	0.629968	0.910603	0.057*	0.672 (5)
H23G	0.441099	0.588076	0.916721	0.057*	0.328 (5)
H23H	0.441315	0.694152	0.934413	0.057*	0.328 (5)
C24C	0.4660 (3)	0.7137 (3)	0.97105 (16)	0.0362 (11)	0.672 (5)
H24C	0.451330	0.767888	0.955220	0.043*	0.672 (5)
C25C	0.4297 (5)	0.7078 (6)	1.0179 (2)	0.0479 (15)	0.672 (5)
H25G	0.354152	0.685575	1.010381	0.072*	0.672 (5)
H25H	0.463623	0.775197	1.037719	0.072*	0.672 (5)
H25I	0.448070	0.659010	1.035510	0.072*	0.672 (5)
C26C	0.5843 (4)	0.7469 (5)	0.9828 (2)	0.0598 (17)	0.672 (5)
H26G	0.600698	0.692077	0.995259	0.090*	0.672 (5)
H26H	0.618389	0.808200	1.007090	0.090*	0.672 (5)
H26I	0.609307	0.761716	0.953480	0.090*	0.672 (5)
C24'	0.4540 (6)	0.6155 (6)	0.9829 (3)	0.0288 (19)	0.328 (5)
H24'	0.424265	0.540775	0.984540	0.035*	0.328 (5)
C25'	0.4333 (10)	0.6613 (10)	1.0264 (4)	0.039 (3)	0.328 (5)
H25J	0.480382	0.733749	1.034685	0.058*	0.328 (5)
H25K	0.444920	0.626050	1.053697	0.058*	0.328 (5)
H25L	0.361142	0.653630	1.018991	0.058*	0.328 (5)
C26'	0.5694 (7)	0.6444 (9)	0.9899 (4)	0.048 (3)	0.328 (5)
H26J	0.581151	0.609329	0.962929	0.071*	0.328 (5)
H26K	0.595632	0.624272	1.020088	0.071*	0.328 (5)
H26L	0.605985	0.718194	0.991360	0.071*	0.328 (5)
N31C	0.20527 (17)	0.68478 (16)	0.89097 (8)	0.0251 (4)
H31E	0.179186	0.669105	0.916190	0.030*
C31C	0.1764 (2)	0.75306 (19)	0.86194 (10)	0.0271 (5)
H31F	0.208855	0.760385	0.833837	0.033*
C32C	0.2232 (2)	0.85622 (19)	0.89455 (9)	0.0248 (5)
O32C	0.18653 (14)	0.86797 (13)	0.92866 (6)	0.0255 (4)
C33C	0.0589 (2)	0.7153 (2)	0.84343 (11)	0.0346 (6)
H33E	0.024215	0.671146	0.865574	0.042*
H33F	0.041016	0.774696	0.844184	0.042*
C34C	0.0161 (3)	0.6562 (3)	0.79266 (12)	0.0446 (7)
H34C	0.053228	0.702600	0.771416	0.054*
C35C	0.0347 (3)	0.5623 (3)	0.78617 (15)	0.0572 (10)
H35G	0.004920	0.516914	0.808550	0.086*
H35H	0.109607	0.581020	0.792685	0.086*
H35I	0.001679	0.527260	0.753008	0.086*
C36C	−0.0990 (3)	0.6329 (3)	0.77499 (14)	0.0589 (10)
H36G	−0.123831	0.600215	0.741297	0.088*
H36H	−0.108105	0.696519	0.777557	0.088*
H36I	−0.138780	0.587168	0.794757	0.088*
N41C	0.30627 (18)	0.92951 (16)	0.88537 (8)	0.0277 (5)
H41E	0.325499	0.922798	0.858558	0.033*
C41C	0.3645 (2)	1.02144 (19)	0.92120 (9)	0.0253 (5)
H41F	0.317112	1.054091	0.926341	0.030*
C42C	0.40261 (19)	0.98796 (19)	0.96828 (9)	0.0257 (5)
O42C	0.44339 (16)	0.92798 (16)	0.96776 (7)	0.0363 (5)
C43C	0.4568 (2)	1.0980 (2)	0.90477 (10)	0.0326 (6)
H43E	0.507797	1.068849	0.902985	0.039*
H43F	0.432119	1.111774	0.872268	0.039*
C44C	0.5082 (2)	1.1961 (2)	0.93986 (10)	0.0310 (6)
C45C	0.4691 (2)	1.2701 (2)	0.93602 (12)	0.0365 (6)
H45C	0.415116	1.262233	0.908957	0.044*
C46C	0.5079 (3)	1.3547 (2)	0.97107 (14)	0.0498 (8)
H46C	0.480420	1.404510	0.967988	0.060*
C47C	0.5864 (3)	1.3669 (3)	1.01051 (15)	0.0545 (9)
H47C	0.612018	1.424316	1.034891	0.065*
C48C	0.6279 (3)	1.2954 (3)	1.01457 (13)	0.0499 (8)
H48C	0.682661	1.304289	1.041492	0.060*
C49C	0.5896 (2)	1.2109 (2)	0.97934 (11)	0.0369 (6)
H49C	0.618905	1.162496	0.982064	0.044*
N51C	0.38933 (16)	1.02529 (16)	1.00917 (8)	0.0239 (4)
C51C	0.4231 (2)	0.9944 (2)	1.05493 (9)	0.0271 (5)
H51C	0.488356	0.985045	1.055718	0.033*
C52C	0.3395 (2)	0.8976 (2)	1.06463 (9)	0.0258 (5)
O52C	0.35684 (15)	0.86636 (16)	1.10335 (7)	0.0341 (4)
C53C	0.3504 (2)	1.1047 (2)	1.01652 (10)	0.0292 (6)
H53E	0.277558	1.081921	0.997945	0.035*
H53F	0.394089	1.169256	1.006835	0.035*
C54C	0.3582 (2)	1.1172 (2)	1.07055 (10)	0.0348 (6)
H54E	0.291899	1.072809	1.077824	0.042*
H54F	0.376247	1.188819	1.083413	0.042*
C55C	0.4448 (2)	1.0856 (2)	1.09176 (11)	0.0363 (6)
H55E	0.514178	1.140857	1.094173	0.044*
H55F	0.439969	1.065714	1.123991	0.044*
N61C	0.24904 (16)	0.85274 (16)	1.03172 (8)	0.0243 (4)
H61E	0.242070	0.875179	1.003905	0.029*
C61C	0.1618 (2)	0.76734 (19)	1.04103 (9)	0.0244 (5)
H61F	0.166826	0.773962	1.076476	0.029*
C62C	0.16528 (19)	0.66640 (19)	1.02467 (9)	0.0232 (5)
O62C	0.15633 (15)	0.63857 (14)	0.98185 (6)	0.0283 (4)
C63C	0.0568 (2)	0.76469 (19)	1.01505 (10)	0.0272 (5)
H63C	0.048173	0.750281	0.979523	0.033*
C64C	0.0505 (2)	0.8660 (2)	1.02668 (12)	0.0376 (7)
H64G	−0.018450	0.860730	1.010747	0.056*
H64H	0.103704	0.919800	1.015165	0.056*
H64I	0.062209	0.882601	1.061592	0.056*
C65C	−0.0295 (2)	0.6789 (2)	1.02975 (13)	0.0411 (7)
H65G	−0.019868	0.690422	1.064749	0.062*
H65H	−0.027187	0.613792	1.020193	0.062*
H65I	−0.096919	0.677100	1.013780	0.062*
N71C	0.17625 (18)	0.61104 (16)	1.05924 (8)	0.0263 (5)
H71E	0.188966	0.637095	1.089543	0.032*
C71C	0.1675 (2)	0.50793 (19)	1.04760 (9)	0.0256 (5)
H71F	0.193814	0.503645	1.018158	0.031*
C72C	0.0521 (2)	0.43627 (19)	1.03686 (9)	0.0254 (5)
O72C	0.00420 (16)	0.42081 (15)	1.06855 (7)	0.0354 (4)
C73C	0.2313 (2)	0.4809 (2)	1.08912 (10)	0.0313 (6)
H73E	0.204702	0.485412	1.118088	0.038*
H73F	0.304170	0.532349	1.096187	0.038*
C74C	0.2301 (2)	0.3748 (2)	1.08012 (11)	0.0353 (6)
H74C	0.156304	0.323063	1.072166	0.042*
C75C	0.2777 (3)	0.3643 (3)	1.03837 (12)	0.0487 (9)
H75G	0.236827	0.373296	1.008751	0.073*
H75H	0.277615	0.296501	1.034427	0.073*
H75I	0.349311	0.416336	1.045046	0.073*
C76C	0.2888 (3)	0.3537 (3)	1.12579 (13)	0.0506 (9)
H76G	0.362115	0.401897	1.133289	0.076*
H76H	0.283500	0.283958	1.120711	0.076*
H76I	0.258478	0.361538	1.152643	0.076*
N81C	0.00792 (17)	0.39385 (17)	0.99062 (8)	0.0272 (5)
H81E	0.047259	0.407115	0.969847	0.033*
C81C	−0.1024 (2)	0.3267 (2)	0.97313 (10)	0.0309 (6)
H81F	−0.140389	0.344283	0.995345	0.037*
C82C	−0.1257 (2)	0.2141 (2)	0.97230 (11)	0.0326 (6)
O82C	−0.21445 (16)	0.14866 (18)	0.95689 (10)	0.0518 (6)
C83C	−0.1438 (2)	0.3456 (3)	0.92319 (12)	0.0455 (7)
H83E	−0.215632	0.293221	0.910305	0.055*
H83F	−0.100928	0.336727	0.901775	0.055*
C84C	−0.1446 (3)	0.4511 (3)	0.92112 (15)	0.0584 (10)
H84C	−0.073743	0.504008	0.937462	0.070*
C85C	−0.2218 (3)	0.4637 (3)	0.94611 (17)	0.0600 (11)
H85J	−0.222544	0.530445	0.942809	0.090*
H85K	−0.202056	0.458806	0.980331	0.090*
H85L	−0.291087	0.409999	0.931528	0.090*
C86C	−0.1693 (3)	0.4661 (5)	0.86917 (19)	0.0924 (17)
H86J	−0.227216	0.404249	0.850474	0.139*
H86K	−0.108067	0.479980	0.856131	0.139*
H86L	−0.188712	0.523695	0.867170	0.139*
N91C	−0.04320 (17)	0.19333 (17)	0.98933 (8)	0.0269 (5)
H91E	0.018845	0.244309	0.997204	0.032*
C91C	−0.0506 (2)	0.0916 (2)	0.99548 (10)	0.0280 (5)
H91F	−0.120855	0.039869	0.977636	0.034*
C92C	0.0323 (2)	0.08094 (19)	0.97217 (10)	0.0274 (5)
O92C	0.12235 (15)	0.11008 (16)	0.99518 (8)	0.0376 (5)
C93C	−0.0323 (2)	0.0785 (2)	1.04885 (10)	0.0320 (6)
H93E	−0.025061	0.013789	1.052281	0.038*
H93F	0.033184	0.135025	1.067268	0.038*
C94C	−0.1217 (2)	0.0778 (2)	1.06914 (10)	0.0350 (6)
C95C	−0.1272 (3)	0.1670 (3)	1.08481 (11)	0.0399 (7)
H95C	−0.072866	0.230626	1.083765	0.048*
C96C	−0.2113 (3)	0.1649 (3)	1.10214 (12)	0.0521 (9)
H96C	−0.213997	0.226989	1.112870	0.063*
C97C	−0.2901 (3)	0.0742 (4)	1.10383 (13)	0.0634 (12)
H97C	−0.347076	0.073080	1.116007	0.076*
C98C	−0.2864 (3)	−0.0157 (4)	1.08777 (14)	0.0623 (11)
H98C	−0.341295	−0.078902	1.088751	0.075*
C99C	−0.2030 (3)	−0.0143 (3)	1.07017 (12)	0.0480 (8)
H99C	−0.201462	−0.076587	1.058790	0.058*
N01C	0.00253 (16)	0.04722 (16)	0.92430 (8)	0.0264 (5)
C01C	0.0754 (2)	0.0331 (2)	0.89859 (10)	0.0286 (6)
H01C	0.121886	0.008601	0.919921	0.034*
C02C	0.14112 (19)	0.12697 (19)	0.87895 (9)	0.0246 (5)
O02C	0.20918 (14)	0.12388 (14)	0.86008 (7)	0.0305 (4)
C03C	0.0029 (2)	−0.0515 (2)	0.85714 (12)	0.0380 (7)
H03E	0.033598	−0.047227	0.828929	0.046*
H03F	−0.012821	−0.119557	0.867034	0.046*
C04C	−0.0939 (2)	−0.0309 (2)	0.84604 (12)	0.0398 (7)
H04E	−0.084384	0.025348	0.826736	0.048*
H04F	−0.155214	−0.092511	0.828283	0.048*
C05C	−0.1062 (2)	−0.0017 (2)	0.89535 (11)	0.0348 (6)
H05E	−0.139609	0.046455	0.894258	0.042*
H05F	−0.147797	−0.062477	0.908355	0.042*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
O1W	0.0616 (14)	0.0557 (13)	0.0287 (11)	0.0400 (12)	0.0231 (10)	0.0163 (9)
O2W	0.0249 (9)	0.0373 (10)	0.0259 (10)	0.0091 (8)	0.0072 (8)	0.0005 (8)
O3W	0.0425 (11)	0.0641 (14)	0.0273 (11)	0.0272 (11)	0.0130 (9)	0.0031 (10)
O4W	0.039 (2)	0.035 (2)	0.058 (3)	0.0106 (18)	0.004 (2)	0.0127 (19)
O5W	0.072 (2)	0.084 (3)	0.092 (3)	0.0324 (18)	0.0250 (18)	−0.0320 (17)
O1D	0.0541 (12)	0.0361 (11)	0.0266 (10)	0.0256 (10)	0.0140 (9)	0.0055 (8)
C1D	0.0603 (19)	0.0310 (15)	0.0304 (16)	0.0209 (14)	0.0193 (14)	0.0048 (12)
C2D	0.060 (2)	0.0384 (18)	0.057 (2)	0.0102 (16)	0.0223 (18)	0.0020 (16)
C3D	0.066 (2)	0.0427 (18)	0.0325 (17)	0.0227 (16)	0.0224 (16)	0.0044 (14)
O1E	0.0618 (13)	0.0326 (10)	0.0404 (12)	0.0154 (10)	0.0167 (10)	0.0065 (9)
C1E	0.1180 (19)	0.0431 (13)	0.0577 (16)	0.0135 (14)	0.0195 (15)	0.0054 (12)
C2E	0.126 (3)	0.0447 (17)	0.063 (2)	0.0145 (18)	0.018 (2)	0.0136 (16)
C3E	0.107 (2)	0.0417 (16)	0.0596 (19)	0.0219 (16)	0.0278 (18)	−0.0005 (15)
O1F	0.100 (2)	0.0742 (17)	0.0570 (16)	0.0667 (17)	0.0489 (15)	0.0333 (13)
C1F	0.103 (4)	0.085 (3)	0.057 (3)	0.066 (3)	0.036 (3)	0.025 (2)
C2F	0.052 (2)	0.054 (2)	0.111 (4)	0.0326 (19)	0.034 (2)	0.022 (2)
C3F	0.105 (4)	0.084 (4)	0.114 (5)	0.064 (3)	0.004 (4)	−0.009 (3)
O1G	0.0425 (12)	0.0583 (14)	0.0471 (14)	−0.0009 (11)	0.0101 (10)	0.0085 (11)
C1G	0.0385 (13)	0.0518 (15)	0.0437 (16)	0.0067 (12)	0.0105 (12)	0.0078 (12)
C2G	0.0367 (17)	0.051 (2)	0.043 (2)	0.0118 (16)	0.0087 (17)	0.0062 (17)
C3G	0.0382 (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)
N11A	0.0200 (10)	0.0260 (11)	0.0233 (11)	0.0063 (8)	0.0033 (8)	0.0053 (9)
C11A	0.0187 (11)	0.0319 (13)	0.0225 (13)	0.0069 (10)	0.0038 (10)	−0.0006 (10)
C12A	0.0229 (12)	0.0250 (12)	0.0182 (13)	0.0080 (10)	0.0052 (10)	0.0009 (9)
O12A	0.0305 (10)	0.0562 (13)	0.0173 (10)	0.0205 (9)	0.0065 (8)	0.0066 (8)
C13A	0.0326 (14)	0.0391 (16)	0.0386 (17)	0.0149 (12)	0.0115 (13)	0.0007 (13)
C14A	0.0445 (17)	0.0403 (17)	0.048 (2)	0.0163 (14)	0.0018 (15)	−0.0021 (14)
C15A	0.053 (2)	0.0416 (19)	0.095 (3)	0.0164 (16)	0.040 (2)	−0.0052 (19)
N21A	0.0202 (10)	0.0318 (11)	0.0158 (10)	0.0089 (9)	0.0064 (8)	0.0045 (8)
C21A	0.0212 (11)	0.0304 (13)	0.0164 (12)	0.0081 (10)	0.0069 (10)	0.0001 (10)
C22A	0.0205 (11)	0.0329 (13)	0.0190 (13)	0.0100 (10)	0.0077 (10)	0.0005 (10)
O22A	0.0369 (10)	0.0325 (10)	0.0183 (9)	0.0089 (8)	0.0111 (8)	−0.0011 (7)
C23A	0.0234 (12)	0.0357 (14)	0.0254 (14)	0.0128 (11)	0.0045 (11)	−0.0002 (11)
C24A	0.0323 (14)	0.0316 (15)	0.0442 (18)	0.0136 (12)	0.0088 (13)	−0.0027 (13)
C25A	0.056 (2)	0.0432 (18)	0.050 (2)	0.0275 (16)	0.0180 (17)	0.0091 (15)
C26A	0.069 (2)	0.054 (2)	0.040 (2)	0.0359 (19)	0.0004 (17)	−0.0127 (16)
N31A	0.0240 (10)	0.0282 (11)	0.0152 (10)	0.0057 (9)	0.0061 (8)	−0.0007 (8)
C31A	0.0198 (11)	0.0284 (13)	0.0194 (12)	0.0055 (10)	0.0054 (10)	0.0007 (10)
C32A	0.0236 (12)	0.0282 (13)	0.0212 (13)	0.0076 (10)	0.0072 (10)	0.0010 (10)
O32A	0.0246 (9)	0.0409 (10)	0.0197 (9)	0.0096 (8)	0.0080 (7)	0.0022 (8)
C33A	0.0227 (12)	0.0338 (14)	0.0240 (13)	0.0069 (11)	0.0062 (10)	0.0016 (11)
C34A	0.0299 (13)	0.0336 (14)	0.0264 (14)	0.0098 (11)	0.0076 (11)	0.0053 (11)
C35A	0.0459 (17)	0.0357 (16)	0.0373 (18)	0.0144 (13)	0.0105 (14)	0.0043 (13)
C36A	0.057 (2)	0.0443 (19)	0.053 (2)	0.0234 (17)	−0.0058 (17)	0.0071 (16)
N41A	0.0224 (10)	0.0353 (12)	0.0181 (11)	0.0092 (9)	0.0068 (9)	−0.0008 (9)
C41A	0.0203 (11)	0.0319 (13)	0.0223 (13)	0.0067 (10)	0.0059 (10)	0.0002 (10)
C42A	0.0181 (11)	0.0330 (14)	0.0264 (14)	0.0073 (10)	0.0055 (10)	0.0001 (11)
O42A	0.0348 (10)	0.0327 (10)	0.0324 (11)	0.0095 (8)	0.0125 (9)	0.0052 (8)
C43A	0.0236 (13)	0.0440 (16)	0.0266 (14)	0.0115 (12)	0.0055 (11)	−0.0016 (12)
C44A	0.0184 (12)	0.0391 (15)	0.0250 (14)	0.0075 (11)	−0.0003 (10)	0.0003 (11)
C45A	0.0253 (13)	0.0385 (16)	0.0387 (17)	0.0079 (12)	0.0010 (12)	0.0022 (13)
C46A	0.0278 (15)	0.060 (2)	0.049 (2)	0.0020 (14)	0.0089 (14)	0.0180 (16)
C47A	0.0250 (15)	0.089 (3)	0.049 (2)	0.0202 (17)	0.0134 (15)	0.0180 (19)
C48A	0.0351 (16)	0.072 (2)	0.045 (2)	0.0322 (16)	0.0073 (14)	0.0028 (17)
C49A	0.0299 (14)	0.0426 (16)	0.0362 (16)	0.0159 (12)	0.0035 (12)	0.0037 (13)
N51A	0.0217 (10)	0.0304 (11)	0.0241 (12)	0.0077 (9)	0.0063 (9)	−0.0018 (9)
C51A	0.0247 (13)	0.0382 (15)	0.0336 (16)	0.0150 (12)	0.0050 (12)	−0.0071 (12)
C52A	0.0256 (13)	0.0314 (14)	0.0322 (15)	0.0109 (11)	0.0087 (11)	−0.0027 (11)
O52A	0.0315 (10)	0.0444 (12)	0.0527 (14)	0.0170 (9)	0.0001 (10)	−0.0202 (10)
C53A	0.0239 (13)	0.058 (2)	0.0418 (18)	0.0123 (13)	0.0063 (13)	−0.0173 (15)
C54A	0.0264 (14)	0.060 (2)	0.0290 (16)	−0.0017 (13)	0.0124 (12)	−0.0059 (14)
C55A	0.0282 (13)	0.0402 (16)	0.0248 (14)	0.0059 (12)	0.0100 (11)	0.0024 (12)
N61A	0.0199 (10)	0.0265 (11)	0.0224 (11)	0.0073 (8)	0.0058 (8)	−0.0015 (8)
C61A	0.0209 (11)	0.0272 (12)	0.0204 (13)	0.0074 (10)	0.0050 (10)	−0.0008 (10)
C62A	0.0224 (11)	0.0230 (12)	0.0196 (13)	0.0089 (10)	0.0057 (10)	0.0002 (9)
O62A	0.0287 (9)	0.0420 (11)	0.0176 (10)	−0.0006 (8)	0.0051 (8)	−0.0008 (8)
C63A	0.0247 (12)	0.0300 (13)	0.0226 (13)	0.0071 (10)	0.0059 (10)	0.0045 (11)
C64A	0.0325 (14)	0.0333 (15)	0.0331 (16)	0.0150 (12)	0.0046 (12)	0.0047 (12)
C65A	0.0487 (18)	0.0441 (17)	0.0310 (16)	0.0148 (14)	0.0184 (14)	0.0105 (13)
N71A	0.0195 (9)	0.0299 (11)	0.0170 (10)	0.0076 (8)	0.0054 (8)	0.0002 (8)
C71A	0.0169 (11)	0.0273 (13)	0.0208 (12)	0.0084 (10)	0.0046 (9)	0.0024 (10)
C72A	0.0177 (11)	0.0227 (11)	0.0201 (13)	0.0061 (9)	0.0045 (9)	0.0018 (9)
O72A	0.0240 (8)	0.0372 (10)	0.0175 (9)	0.0133 (8)	0.0043 (7)	−0.0005 (7)
C73A	0.0257 (12)	0.0260 (13)	0.0346 (15)	0.0119 (11)	0.0061 (11)	−0.0001 (11)
C74A	0.0277 (13)	0.0266 (14)	0.054 (2)	0.0093 (11)	0.0085 (13)	0.0041 (13)
C75A	0.059 (2)	0.0296 (17)	0.096 (3)	0.0112 (16)	0.026 (2)	0.0007 (18)
C76A	0.0474 (19)	0.0458 (19)	0.061 (2)	0.0117 (15)	0.0211 (17)	0.0229 (17)
N81A	0.0205 (9)	0.0274 (10)	0.0161 (10)	0.0112 (8)	0.0045 (8)	0.0034 (8)
C81A	0.0190 (11)	0.0253 (12)	0.0189 (12)	0.0097 (9)	0.0052 (9)	0.0045 (9)
C82A	0.0192 (11)	0.0274 (12)	0.0212 (13)	0.0116 (10)	0.0060 (10)	0.0059 (10)
O82A	0.0230 (8)	0.0323 (9)	0.0197 (9)	0.0088 (7)	0.0076 (7)	0.0025 (7)
C83A	0.0250 (12)	0.0262 (13)	0.0281 (14)	0.0108 (10)	0.0094 (11)	0.0040 (10)
C84A	0.0262 (13)	0.0280 (13)	0.0312 (15)	0.0084 (11)	0.0107 (11)	0.0068 (11)
C85A	0.0364 (15)	0.0388 (16)	0.0359 (17)	0.0130 (12)	0.0189 (13)	0.0155 (13)
C86A	0.0503 (19)	0.0308 (16)	0.055 (2)	0.0017 (14)	0.0239 (17)	0.0013 (14)
N91A	0.0186 (10)	0.0342 (12)	0.0169 (11)	0.0065 (9)	0.0047 (8)	0.0035 (9)
C91A	0.0187 (11)	0.0351 (14)	0.0206 (13)	0.0069 (10)	0.0066 (10)	0.0062 (10)
C92A	0.0195 (11)	0.0341 (14)	0.0203 (13)	0.0022 (10)	0.0013 (10)	0.0043 (11)
O92A	0.0416 (11)	0.0441 (11)	0.0270 (11)	0.0215 (10)	0.0053 (9)	0.0038 (9)
C93A	0.0209 (12)	0.0365 (14)	0.0204 (13)	0.0067 (11)	0.0022 (10)	0.0052 (11)
C94A	0.0213 (12)	0.0356 (14)	0.0187 (12)	0.0086 (10)	0.0015 (10)	0.0067 (10)
C95A	0.0405 (16)	0.0358 (16)	0.051 (2)	0.0113 (13)	0.0178 (15)	0.0075 (14)
C96A	0.0488 (19)	0.0371 (18)	0.070 (3)	0.0064 (15)	0.0227 (19)	0.0144 (17)
C97A	0.0309 (15)	0.0475 (18)	0.050 (2)	0.0063 (13)	0.0162 (14)	0.0219 (15)
C98A	0.0263 (13)	0.0605 (19)	0.0305 (16)	0.0216 (14)	0.0090 (12)	0.0173 (14)
C99A	0.0227 (12)	0.0387 (15)	0.0274 (14)	0.0127 (11)	0.0019 (11)	0.0080 (11)
N01A	0.0220 (10)	0.0368 (12)	0.0226 (11)	0.0062 (9)	0.0044 (9)	0.0075 (9)
C01A	0.0345 (14)	0.0304 (14)	0.0240 (14)	0.0073 (12)	0.0029 (12)	0.0074 (11)
C02A	0.0303 (13)	0.0270 (13)	0.0216 (13)	0.0091 (11)	0.0051 (11)	0.0032 (10)
O02A	0.0407 (11)	0.0286 (10)	0.0291 (11)	0.0129 (8)	−0.0007 (9)	0.0065 (8)
C03A	0.0327 (15)	0.0452 (18)	0.0307 (16)	−0.0033 (13)	0.0026 (13)	0.0138 (13)
C04A	0.0286 (14)	0.064 (2)	0.0261 (15)	0.0092 (14)	0.0127 (12)	0.0127 (14)
C05A	0.0275 (14)	0.063 (2)	0.0240 (15)	0.0162 (14)	0.0097 (12)	0.0093 (13)
N11B	0.0267 (10)	0.0260 (10)	0.0182 (10)	0.0149 (9)	0.0066 (8)	0.0000 (8)
C11B	0.0291 (12)	0.0281 (13)	0.0164 (12)	0.0161 (11)	0.0082 (10)	0.0030 (10)
C12B	0.0261 (12)	0.0290 (13)	0.0193 (13)	0.0148 (10)	0.0087 (10)	0.0024 (10)
O12B	0.0624 (13)	0.0332 (10)	0.0210 (10)	0.0265 (10)	0.0183 (9)	0.0066 (8)
C13B	0.0266 (12)	0.0313 (13)	0.0182 (12)	0.0137 (11)	0.0073 (10)	0.0039 (10)
C14B	0.0286 (13)	0.0429 (16)	0.0278 (14)	0.0175 (12)	0.0081 (11)	0.0074 (12)
C15B	0.0319 (13)	0.0279 (13)	0.0310 (15)	0.0113 (11)	0.0096 (12)	0.0056 (11)
N21B	0.0329 (11)	0.0242 (10)	0.0167 (10)	0.0134 (9)	0.0071 (9)	0.0035 (8)
C21B	0.0277 (12)	0.0241 (12)	0.0222 (13)	0.0118 (10)	0.0064 (10)	0.0037 (10)
C22B	0.0285 (12)	0.0177 (11)	0.0229 (13)	0.0086 (10)	0.0080 (10)	0.0037 (9)
O22B	0.0398 (10)	0.0349 (10)	0.0218 (9)	0.0212 (9)	0.0109 (8)	0.0040 (8)
C23B	0.0311 (13)	0.0287 (14)	0.0287 (14)	0.0125 (11)	0.0048 (11)	0.0018 (11)
C24B	0.0320 (14)	0.0256 (14)	0.0469 (18)	0.0104 (11)	0.0079 (13)	0.0031 (12)
C25B	0.0444 (17)	0.0320 (15)	0.051 (2)	0.0117 (13)	0.0139 (15)	0.0126 (14)
C26B	0.0435 (17)	0.0294 (16)	0.064 (2)	0.0075 (13)	0.0096 (17)	−0.0034 (15)
N31B	0.0244 (10)	0.0239 (10)	0.0207 (11)	0.0096 (8)	0.0100 (8)	0.0041 (8)
C31B	0.0254 (12)	0.0258 (12)	0.0199 (12)	0.0117 (10)	0.0090 (10)	0.0041 (10)
C32B	0.0201 (11)	0.0241 (12)	0.0205 (13)	0.0096 (9)	0.0081 (9)	0.0027 (9)
O32B	0.0283 (9)	0.0265 (9)	0.0210 (9)	0.0105 (7)	0.0104 (7)	0.0043 (7)
C33B	0.0256 (12)	0.0279 (13)	0.0239 (13)	0.0087 (10)	0.0069 (10)	0.0036 (10)
C34B	0.0305 (13)	0.0252 (13)	0.0278 (14)	0.0089 (11)	0.0089 (11)	0.0049 (11)
C35B	0.0407 (16)	0.0343 (15)	0.0372 (17)	0.0093 (13)	0.0195 (14)	0.0089 (12)
C36B	0.0475 (18)	0.0314 (16)	0.0393 (18)	0.0017 (13)	0.0068 (15)	0.0007 (13)
N41B	0.0335 (11)	0.0263 (11)	0.0221 (11)	0.0146 (9)	0.0141 (9)	0.0075 (9)
C41B	0.0295 (13)	0.0249 (12)	0.0209 (13)	0.0129 (10)	0.0105 (10)	0.0051 (10)
C42B	0.0292 (13)	0.0224 (12)	0.0238 (13)	0.0116 (10)	0.0108 (11)	0.0040 (10)
O42B	0.0319 (10)	0.0394 (10)	0.0255 (10)	0.0168 (8)	0.0103 (8)	0.0079 (8)
C43B	0.0334 (13)	0.0249 (13)	0.0302 (14)	0.0130 (11)	0.0162 (12)	0.0050 (11)
C44B	0.0357 (14)	0.0291 (13)	0.0235 (13)	0.0151 (11)	0.0113 (11)	−0.0018 (10)
C45B	0.0413 (16)	0.0334 (15)	0.0413 (18)	0.0164 (13)	0.0219 (14)	0.0052 (12)
C46B	0.0357 (16)	0.0435 (18)	0.059 (2)	0.0076 (14)	0.0228 (16)	−0.0112 (16)
C47B	0.0369 (17)	0.091 (3)	0.046 (2)	0.0322 (19)	0.0046 (16)	−0.022 (2)
C48B	0.065 (2)	0.100 (3)	0.0315 (18)	0.060 (2)	0.0045 (17)	−0.0009 (19)
C49B	0.059 (2)	0.060 (2)	0.0311 (16)	0.0397 (17)	0.0186 (15)	0.0118 (14)
N51B	0.0278 (10)	0.0248 (10)	0.0213 (11)	0.0122 (9)	0.0116 (9)	0.0038 (8)
C51B	0.0285 (12)	0.0221 (12)	0.0252 (13)	0.0097 (10)	0.0139 (11)	0.0045 (10)
C52B	0.0241 (12)	0.0261 (12)	0.0224 (13)	0.0103 (10)	0.0078 (10)	0.0039 (10)
O52B	0.0354 (10)	0.0299 (10)	0.0424 (12)	0.0107 (8)	0.0254 (9)	0.0031 (8)
C53B	0.0426 (15)	0.0262 (13)	0.0269 (14)	0.0151 (12)	0.0202 (12)	0.0087 (11)
C54B	0.0416 (15)	0.0350 (14)	0.0265 (14)	0.0209 (12)	0.0161 (12)	0.0122 (11)
C55B	0.0353 (14)	0.0294 (13)	0.0246 (13)	0.0193 (11)	0.0116 (11)	0.0081 (10)
N61B	0.0252 (10)	0.0253 (10)	0.0219 (11)	0.0116 (8)	0.0110 (9)	0.0042 (8)
C61B	0.0275 (12)	0.0233 (12)	0.0221 (13)	0.0128 (10)	0.0106 (10)	0.0057 (10)
C62B	0.0262 (12)	0.0225 (12)	0.0212 (13)	0.0101 (10)	0.0089 (10)	0.0021 (10)
O62B	0.0412 (11)	0.0510 (12)	0.0296 (11)	0.0277 (10)	0.0215 (9)	0.0181 (9)
C63B	0.0287 (13)	0.0291 (13)	0.0240 (13)	0.0116 (11)	0.0069 (11)	0.0017 (10)
C64B	0.0322 (14)	0.0421 (16)	0.0370 (17)	0.0179 (13)	0.0013 (13)	0.0017 (13)
C65B	0.0360 (15)	0.0283 (14)	0.0356 (16)	0.0090 (12)	0.0063 (13)	−0.0018 (12)
N71B	0.0276 (10)	0.0241 (10)	0.0227 (11)	0.0136 (9)	0.0125 (9)	0.0088 (8)
C71B	0.0301 (12)	0.0233 (12)	0.0210 (13)	0.0136 (10)	0.0103 (10)	0.0073 (10)
C72B	0.0240 (11)	0.0265 (12)	0.0189 (12)	0.0132 (10)	0.0076 (10)	0.0057 (10)
O72B	0.0431 (10)	0.0333 (10)	0.0236 (10)	0.0215 (9)	0.0195 (8)	0.0090 (8)
C73B	0.0279 (13)	0.0289 (13)	0.0326 (15)	0.0099 (11)	0.0079 (11)	0.0105 (11)
C74B	0.0274 (13)	0.0285 (13)	0.0319 (15)	0.0098 (11)	0.0051 (11)	0.0083 (11)
C75B	0.0397 (15)	0.0363 (15)	0.0332 (16)	0.0165 (13)	0.0006 (13)	0.0037 (12)
C76B	0.0351 (16)	0.0534 (19)	0.050 (2)	0.0211 (15)	0.0067 (14)	0.0168 (16)
N81B	0.0262 (10)	0.0204 (10)	0.0177 (10)	0.0090 (8)	0.0086 (8)	0.0010 (8)
C81B	0.0250 (12)	0.0218 (12)	0.0187 (12)	0.0107 (10)	0.0054 (10)	0.0023 (9)
C82B	0.0224 (11)	0.0186 (11)	0.0179 (12)	0.0075 (9)	0.0042 (10)	−0.0014 (9)
O82B	0.0259 (8)	0.0261 (9)	0.0200 (9)	0.0109 (7)	0.0080 (7)	0.0042 (7)
C83B	0.0253 (12)	0.0253 (12)	0.0301 (14)	0.0098 (10)	0.0060 (11)	0.0066 (10)
C84B	0.0314 (13)	0.0297 (13)	0.0371 (15)	0.0133 (11)	0.0013 (12)	0.0091 (11)
C85B	0.040 (2)	0.038 (2)	0.028 (2)	0.018 (2)	−0.0012 (19)	0.0039 (18)
C86B	0.032 (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)
N91B	0.0256 (10)	0.0326 (11)	0.0153 (10)	0.0148 (9)	0.0062 (8)	0.0034 (8)
C91B	0.0249 (12)	0.0293 (13)	0.0183 (12)	0.0143 (10)	0.0070 (10)	0.0055 (10)
C92B	0.0218 (11)	0.0271 (13)	0.0203 (13)	0.0111 (10)	0.0058 (10)	0.0053 (10)
O92B	0.0442 (11)	0.0248 (10)	0.0228 (10)	0.0110 (8)	0.0075 (8)	0.0063 (7)
C93B	0.0272 (13)	0.0455 (16)	0.0211 (13)	0.0196 (12)	0.0085 (11)	0.0054 (11)
C94B	0.0240 (12)	0.0427 (15)	0.0215 (13)	0.0175 (11)	0.0086 (10)	0.0053 (11)
C95B	0.0230 (12)	0.0320 (14)	0.0291 (14)	0.0065 (10)	0.0069 (11)	0.0060 (11)
C96B	0.0252 (13)	0.0419 (16)	0.0278 (15)	0.0091 (12)	0.0031 (11)	0.0043 (12)
C97B	0.0362 (15)	0.0527 (18)	0.0291 (16)	0.0240 (14)	0.0048 (12)	0.0112 (13)
C98B	0.0456 (17)	0.0445 (17)	0.0368 (17)	0.0272 (15)	0.0086 (14)	0.0066 (13)
C99B	0.0363 (15)	0.0457 (17)	0.0296 (15)	0.0215 (13)	0.0046 (12)	−0.0021 (13)
N01B	0.0238 (10)	0.0246 (10)	0.0171 (10)	0.0113 (8)	0.0058 (8)	0.0033 (8)
C01B	0.0228 (11)	0.0277 (12)	0.0169 (12)	0.0087 (10)	0.0040 (10)	0.0018 (10)
C02B	0.0268 (12)	0.0229 (12)	0.0154 (12)	0.0086 (10)	0.0076 (10)	0.0050 (9)
O02B	0.0319 (9)	0.0321 (10)	0.0200 (9)	0.0120 (8)	0.0065 (8)	−0.0032 (7)
C03B	0.0319 (13)	0.0399 (15)	0.0194 (13)	0.0191 (12)	0.0039 (11)	0.0079 (11)
C04B	0.0351 (14)	0.0342 (14)	0.0251 (14)	0.0174 (12)	0.0097 (11)	0.0127 (11)
C05B	0.0308 (13)	0.0257 (13)	0.0250 (14)	0.0111 (11)	0.0089 (11)	0.0088 (10)
N11C	0.0298 (11)	0.0228 (10)	0.0273 (12)	0.0138 (9)	0.0139 (9)	0.0060 (9)
C11C	0.0323 (13)	0.0252 (13)	0.0242 (13)	0.0138 (11)	0.0141 (11)	0.0056 (10)
C12C	0.0271 (12)	0.0260 (12)	0.0202 (12)	0.0149 (10)	0.0099 (10)	0.0059 (10)
O12C	0.0325 (9)	0.0265 (9)	0.0244 (9)	0.0117 (8)	0.0146 (8)	0.0040 (7)
C13C	0.0463 (16)	0.0297 (14)	0.0224 (14)	0.0176 (12)	0.0124 (12)	0.0051 (11)
C14C	0.0535 (18)	0.0450 (17)	0.0256 (15)	0.0244 (15)	0.0094 (14)	−0.0021 (13)
C15C	0.0544 (19)	0.0561 (19)	0.0289 (16)	0.0368 (16)	0.0089 (14)	0.0095 (14)
N21C	0.0326 (11)	0.0239 (11)	0.0230 (11)	0.0134 (9)	0.0164 (9)	0.0053 (8)
C21C	0.0283 (12)	0.0269 (12)	0.0166 (12)	0.0113 (10)	0.0081 (10)	0.0012 (10)
C22C	0.0368 (14)	0.0220 (12)	0.0237 (13)	0.0132 (11)	0.0138 (11)	0.0030 (10)
O22C	0.0837 (17)	0.0550 (13)	0.0380 (12)	0.0523 (13)	0.0426 (12)	0.0277 (10)
C23C	0.0413 (11)	0.0563 (12)	0.0395 (12)	0.0132 (9)	0.0123 (9)	0.0037 (9)
C24C	0.035 (2)	0.034 (2)	0.032 (2)	0.0112 (18)	−0.0006 (18)	−0.0033 (18)
C25C	0.041 (3)	0.058 (4)	0.036 (3)	0.017 (3)	0.006 (2)	−0.015 (3)
C26C	0.037 (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)
N31C	0.0369 (11)	0.0247 (10)	0.0200 (11)	0.0157 (9)	0.0139 (9)	0.0056 (8)
C31C	0.0390 (14)	0.0258 (13)	0.0221 (13)	0.0175 (11)	0.0111 (11)	0.0040 (10)
C32C	0.0346 (13)	0.0252 (13)	0.0209 (13)	0.0183 (11)	0.0075 (11)	0.0061 (10)
O32C	0.0347 (9)	0.0264 (9)	0.0200 (9)	0.0157 (8)	0.0105 (8)	0.0043 (7)
C33C	0.0385 (15)	0.0361 (15)	0.0325 (16)	0.0204 (13)	0.0072 (13)	−0.0004 (12)
C34C	0.0426 (17)	0.0500 (19)	0.0335 (17)	0.0120 (15)	0.0079 (14)	0.0062 (14)
C35C	0.058 (2)	0.0422 (19)	0.056 (2)	0.0041 (16)	0.0222 (19)	−0.0173 (16)
C36C	0.048 (2)	0.074 (3)	0.040 (2)	0.0138 (19)	0.0027 (16)	0.0091 (18)
N41C	0.0400 (12)	0.0280 (11)	0.0188 (11)	0.0150 (10)	0.0127 (9)	0.0053 (9)
C41C	0.0318 (13)	0.0256 (12)	0.0221 (13)	0.0140 (11)	0.0095 (11)	0.0061 (10)
C42C	0.0258 (12)	0.0292 (13)	0.0243 (14)	0.0119 (11)	0.0090 (11)	0.0072 (10)
O42C	0.0474 (11)	0.0429 (11)	0.0338 (11)	0.0315 (10)	0.0143 (9)	0.0122 (9)
C43C	0.0371 (15)	0.0347 (15)	0.0284 (15)	0.0133 (12)	0.0154 (12)	0.0097 (12)
C44C	0.0306 (13)	0.0327 (14)	0.0308 (15)	0.0094 (11)	0.0164 (12)	0.0109 (11)
C45C	0.0386 (15)	0.0353 (15)	0.0391 (17)	0.0144 (12)	0.0163 (13)	0.0159 (13)
C46C	0.064 (2)	0.0348 (17)	0.059 (2)	0.0210 (16)	0.0304 (19)	0.0129 (15)
C47C	0.062 (2)	0.0355 (17)	0.052 (2)	0.0049 (16)	0.0178 (19)	0.0002 (15)
C48C	0.0393 (17)	0.054 (2)	0.0383 (19)	0.0016 (15)	0.0072 (15)	0.0065 (15)
C49C	0.0278 (13)	0.0406 (16)	0.0413 (17)	0.0099 (12)	0.0141 (13)	0.0116 (13)
N51C	0.0247 (10)	0.0286 (11)	0.0201 (11)	0.0120 (9)	0.0063 (9)	0.0066 (9)
C51C	0.0271 (12)	0.0334 (14)	0.0200 (13)	0.0124 (11)	0.0038 (10)	0.0059 (10)
C52C	0.0307 (13)	0.0334 (14)	0.0189 (13)	0.0173 (11)	0.0087 (10)	0.0075 (10)
O52C	0.0374 (10)	0.0477 (12)	0.0195 (10)	0.0185 (9)	0.0082 (8)	0.0120 (8)
C53C	0.0327 (14)	0.0335 (14)	0.0284 (15)	0.0178 (12)	0.0131 (12)	0.0083 (11)
C54C	0.0452 (16)	0.0344 (15)	0.0271 (15)	0.0185 (13)	0.0107 (13)	0.0012 (12)
C55C	0.0420 (16)	0.0363 (15)	0.0250 (15)	0.0132 (13)	0.0029 (12)	0.0014 (12)
N61C	0.0311 (11)	0.0260 (11)	0.0177 (11)	0.0119 (9)	0.0091 (9)	0.0066 (8)
C61C	0.0326 (13)	0.0241 (12)	0.0209 (13)	0.0130 (10)	0.0129 (11)	0.0057 (10)
C62C	0.0259 (12)	0.0271 (13)	0.0196 (13)	0.0114 (10)	0.0109 (10)	0.0059 (10)
O62C	0.0422 (10)	0.0305 (9)	0.0189 (9)	0.0188 (8)	0.0134 (8)	0.0059 (7)
C63C	0.0285 (13)	0.0268 (13)	0.0282 (14)	0.0115 (11)	0.0108 (11)	0.0041 (10)
C64C	0.0393 (15)	0.0344 (15)	0.0449 (18)	0.0207 (13)	0.0114 (14)	0.0058 (13)
C65C	0.0375 (15)	0.0375 (16)	0.055 (2)	0.0154 (13)	0.0258 (15)	0.0110 (14)
N71C	0.0409 (12)	0.0249 (11)	0.0175 (11)	0.0169 (10)	0.0096 (9)	0.0025 (8)
C71C	0.0393 (14)	0.0262 (13)	0.0194 (13)	0.0193 (11)	0.0121 (11)	0.0046 (10)
C72C	0.0381 (14)	0.0270 (13)	0.0242 (13)	0.0223 (11)	0.0158 (11)	0.0091 (10)
O72C	0.0497 (12)	0.0402 (11)	0.0289 (11)	0.0238 (10)	0.0242 (9)	0.0108 (8)
C73C	0.0437 (15)	0.0372 (15)	0.0194 (13)	0.0232 (13)	0.0077 (12)	0.0058 (11)
C74C	0.0431 (16)	0.0340 (15)	0.0315 (16)	0.0219 (13)	0.0026 (13)	0.0048 (12)
C75C	0.075 (2)	0.057 (2)	0.0314 (17)	0.0485 (19)	0.0065 (16)	0.0025 (15)
C76C	0.071 (2)	0.063 (2)	0.0406 (19)	0.047 (2)	0.0163 (17)	0.0208 (16)
N81C	0.0305 (11)	0.0379 (12)	0.0231 (11)	0.0205 (10)	0.0128 (9)	0.0108 (9)
C81C	0.0269 (12)	0.0477 (16)	0.0289 (14)	0.0231 (12)	0.0120 (11)	0.0141 (12)
C82C	0.0271 (13)	0.0454 (16)	0.0306 (15)	0.0198 (13)	0.0081 (12)	0.0076 (12)
O82C	0.0242 (10)	0.0547 (14)	0.0701 (17)	0.0157 (10)	−0.0004 (11)	0.0059 (12)
C83C	0.0285 (14)	0.074 (2)	0.0374 (16)	0.0223 (14)	0.0090 (12)	0.0269 (15)
C84C	0.0293 (15)	0.077 (2)	0.071 (2)	0.0190 (15)	0.0108 (15)	0.0522 (19)
C85C	0.0361 (17)	0.049 (2)	0.097 (3)	0.0202 (15)	0.0083 (18)	0.037 (2)
C86C	0.053 (2)	0.157 (5)	0.091 (3)	0.053 (3)	0.029 (2)	0.092 (3)
N91C	0.0226 (10)	0.0316 (11)	0.0280 (12)	0.0130 (9)	0.0056 (9)	0.0047 (9)
C91C	0.0259 (12)	0.0296 (13)	0.0279 (14)	0.0113 (11)	0.0055 (11)	0.0045 (11)
C92C	0.0270 (13)	0.0241 (13)	0.0319 (15)	0.0104 (10)	0.0081 (11)	0.0082 (11)
O92C	0.0281 (10)	0.0468 (12)	0.0365 (12)	0.0166 (9)	0.0045 (9)	0.0014 (9)
C93C	0.0333 (14)	0.0359 (15)	0.0304 (15)	0.0167 (12)	0.0097 (12)	0.0082 (12)
C94C	0.0323 (14)	0.0486 (17)	0.0215 (14)	0.0140 (13)	0.0067 (11)	0.0066 (12)
C95C	0.0439 (17)	0.0543 (19)	0.0269 (15)	0.0264 (15)	0.0082 (13)	0.0050 (13)
C96C	0.053 (2)	0.088 (3)	0.0260 (16)	0.043 (2)	0.0066 (15)	0.0033 (17)
C97C	0.0367 (18)	0.121 (4)	0.0286 (18)	0.032 (2)	0.0054 (15)	0.000 (2)
C98C	0.0339 (17)	0.088 (3)	0.040 (2)	0.0003 (18)	0.0100 (16)	0.004 (2)
C99C	0.0438 (18)	0.053 (2)	0.0367 (18)	0.0088 (15)	0.0122 (15)	0.0053 (15)
N01C	0.0241 (10)	0.0286 (11)	0.0300 (12)	0.0129 (9)	0.0094 (9)	0.0073 (9)
C01C	0.0318 (13)	0.0275 (13)	0.0337 (15)	0.0175 (11)	0.0121 (12)	0.0082 (11)
C02C	0.0248 (12)	0.0267 (13)	0.0231 (13)	0.0123 (10)	0.0050 (10)	0.0014 (10)
O02C	0.0341 (10)	0.0332 (10)	0.0330 (11)	0.0199 (8)	0.0150 (8)	0.0047 (8)
C03C	0.0404 (16)	0.0257 (14)	0.0479 (19)	0.0121 (12)	0.0166 (14)	−0.0019 (12)
C04C	0.0340 (14)	0.0422 (17)	0.0361 (17)	0.0127 (13)	0.0027 (13)	−0.0059 (13)
C05C	0.0268 (13)	0.0444 (16)	0.0318 (16)	0.0149 (12)	0.0049 (12)	0.0025 (13)

Geometric parameters (Å, º)

O1W—H11W	0.9613 (19)	C46B—C47B	1.364 (6)
O1W—H12W	0.840 (2)	C46B—H46B	0.9500
O2W—H21W	0.9640 (19)	C47B—C48B	1.392 (6)
O2W—H22W	0.9865 (18)	C47B—H47B	0.9500
O3W—H31W	1.092 (2)	C48B—C49B	1.386 (5)
O3W—H32W	1.051 (2)	C48B—H48B	0.9500
O4W—H41W	1.044 (4)	C49B—H49B	0.9500
O4W—H42W	1.077 (4)	N51B—C51B	1.459 (3)
O5W—H51W	0.961 (5)	N51B—C55B	1.471 (3)
O5W—H52W	0.912 (4)	C51B—C53B	1.531 (4)
O1D—C1D	1.438 (4)	C51B—C52B	1.545 (3)
O1D—H1D	0.9370 (18)	C51B—H51B	1.0000
C1D—C3D	1.503 (4)	C52B—O52B	1.234 (3)
C1D—C2D	1.511 (5)	C52B—N61B	1.336 (3)
C1D—H1D1	1.0000	C53B—C54B	1.524 (4)
C2D—H2D1	0.9800	C53B—H53C	0.9900
C2D—H2D2	0.9800	C53B—H53D	0.9900
C2D—H2D3	0.9800	C54B—C55B	1.539 (4)
C3D—H3D1	0.9800	C54B—H54C	0.9900
C3D—H3D2	0.9800	C54B—H54D	0.9900
C3D—H3D3	0.9800	C55B—H55C	0.9900
O1E—C1E	1.380 (5)	C55B—H55D	0.9900
O1E—H1E	0.934 (2)	N61B—C61B	1.458 (3)
C1E—C3E	1.456 (6)	N61B—H61C	0.8800
C1E—C2E	1.436 (6)	C61B—C62B	1.531 (3)
C1E—H1E1	1.0000	C61B—C63B	1.538 (4)
C2E—H2E1	0.9800	C61B—H61D	1.0000
C2E—H2E2	0.9800	C62B—O62B	1.229 (3)
C2E—H2E3	0.9800	C62B—N71B	1.333 (3)
C3E—H3E1	0.9800	C63B—C64B	1.523 (4)
C3E—H3E2	0.9800	C63B—C65B	1.531 (4)
C3E—H3E3	0.9800	C63B—H63B	1.0000
O1F—C1F	1.415 (5)	C64B—H64D	0.9800
O1F—H1F	1.093 (3)	C64B—H64E	0.9800
C1F—C2F	1.450 (6)	C64B—H64F	0.9800
C1F—C3F	1.488 (8)	C65B—H65D	0.9800
C1F—H1F1	1.0000	C65B—H65E	0.9800
C2F—H2F1	0.9800	C65B—H65F	0.9800
C2F—H2F2	0.9800	N71B—C71B	1.455 (3)
C2F—H2F3	0.9800	N71B—H71C	0.8800
C3F—H3F1	0.9800	C71B—C72B	1.530 (3)
C3F—H3F2	0.9800	C71B—C73B	1.533 (4)
C3F—H3F3	0.9800	C71B—H71D	1.0000
O1G—C1G	1.453 (7)	C72B—O72B	1.237 (3)
O1G—C1G'	1.468 (8)	C72B—N81B	1.332 (3)
O1G—H1G	0.987 (3)	C73B—C74B	1.537 (4)
C1Ga—C2G	1.522 (9)	C73B—H73C	0.9900
C1Ga—C3G	1.533 (12)	C73B—H73D	0.9900
C1Ga—H1G1	1.0000	C74B—C75B	1.523 (4)
C2Ga—H2G1	0.9800	C74B—C76B	1.526 (4)
C2Ga—H2G2	0.9800	C74B—H74B	1.0000
C2Ga—H2G3	0.9800	C75B—H75D	0.9800
C3Ga—H3G1	0.9800	C75B—H75E	0.9800
C3Ga—H3G2	0.9800	C75B—H75F	0.9800
C3Ga—H3G3	0.9800	C76B—H76D	0.9800
C1G'b—C2G'	1.503 (11)	C76B—H76E	0.9800
C1G'b—C3G'	1.516 (13)	C76B—H76F	0.9800
C1G'b—H1G'	1.0000	N81B—C81B	1.462 (3)
C2G'b—H2G4	0.9800	N81B—H81C	0.8800
C2G'b—H2G5	0.9800	C81B—C83B	1.532 (3)
C2G'b—H2G6	0.9800	C81B—C82B	1.532 (3)
C3G'b—H3G4	0.9800	C81B—H81D	1.0000
C3G'b—H3G5	0.9800	C82B—O82B	1.232 (3)
C3G'b—H3G6	0.9800	C82B—N91B	1.339 (3)
N11A—C02A	1.344 (3)	C83B—C84B	1.519 (4)
N11A—C11A	1.457 (3)	C83B—H83C	0.9900
N11A—H11A	0.8800	C83B—H83D	0.9900
C11A—C12A	1.520 (3)	C84B—C85B	1.472 (5)
C11A—C13A	1.565 (4)	C84B—C86'	1.441 (11)
C11A—H11B	1.0000	C84B—C85'	1.584 (10)
C12A—O12A	1.232 (3)	C84B—C86B	1.553 (5)
C12A—N21A	1.334 (3)	C84B—H84B	1.0000
C13A—C14A	1.504 (4)	C84B—H84'	1.0000
C13A—C15A	1.524 (4)	C85Ba—H85D	0.9800
C13A—H13A	1.0000	C85Ba—H85E	0.9800
C14A—H14A	0.9800	C85Ba—H85F	0.9800
C14A—H14B	0.9800	C86Ba—H86D	0.9800
C14A—H14C	0.9800	C86Ba—H86E	0.9800
C15A—H15A	0.9800	C86Ba—H86F	0.9800
C15A—H15B	0.9800	C85'b—H85G	0.9800
C15A—H15C	0.9800	C85'b—H85H	0.9800
N21A—C21A	1.463 (3)	C85'b—H85I	0.9800
N21A—H21A	0.8800	C86'b—H86G	0.9800
C21A—C23A	1.529 (4)	C86'b—H86H	0.9800
C21A—C22A	1.527 (4)	C86'b—H86I	0.9800
C21A—H21B	1.0000	N91B—C91B	1.458 (3)
C22A—O22A	1.237 (3)	N91B—H91C	0.8800
C22A—N31A	1.338 (3)	C91B—C92B	1.531 (3)
C23A—C24A	1.535 (4)	C91B—C93B	1.537 (3)
C23A—H23A	0.9900	C91B—H91D	1.0000
C23A—H23B	0.9900	C92B—O92B	1.225 (3)
C24A—C26A	1.516 (5)	C92B—N01B	1.346 (3)
C24A—C25A	1.522 (4)	C93B—C94B	1.511 (4)
C24A—H24A	1.0000	C93B—H93C	0.9900
C25A—H25A	0.9800	C93B—H93D	0.9900
C25A—H25B	0.9800	C94B—C99B	1.384 (4)
C25A—H25C	0.9800	C94B—C95B	1.397 (4)
C26A—H26A	0.9800	C95B—C96B	1.379 (4)
C26A—H26B	0.9800	C95B—H95B	0.9500
C26A—H26C	0.9800	C96B—C97B	1.375 (4)
N31A—C31A	1.463 (3)	C96B—H96B	0.9500
N31A—H31A	0.8800	C97B—C98B	1.387 (4)
C31A—C32A	1.525 (3)	C97B—H97B	0.9500
C31A—C33A	1.534 (4)	C98B—C99B	1.387 (4)
C31A—H31B	1.0000	C98B—H98B	0.9500
C32A—O32A	1.233 (3)	C99B—H99B	0.9500
C32A—N41A	1.333 (3)	N01B—C01B	1.470 (3)
C33A—C34A	1.531 (4)	N01B—C05B	1.475 (3)
C33A—H33A	0.9900	C01B—C02B	1.531 (3)
C33A—H33B	0.9900	C01B—C03B	1.530 (3)
C34A—C35A	1.512 (4)	C01B—H01B	1.0000
C34A—C36A	1.517 (4)	C02B—O02B	1.243 (3)
C34A—H34A	1.0000	C03B—C04B	1.525 (4)
C35A—H35A	0.9800	C03B—H03C	0.9900
C35A—H35B	0.9800	C03B—H03D	0.9900
C35A—H35C	0.9800	C04B—C05B	1.526 (4)
C36A—H36A	0.9800	C04B—H04C	0.9900
C36A—H36B	0.9800	C04B—H04D	0.9900
C36A—H36C	0.9800	C05B—H05C	0.9900
N41A—C41A	1.463 (3)	C05B—H05D	0.9900
N41A—H41A	0.8800	N11C—C02C	1.345 (3)
C41A—C43A	1.534 (4)	N11C—C11C	1.458 (3)
C41A—C42A	1.538 (4)	N11C—H11E	0.8800
C41A—H41B	1.0000	C11C—C12C	1.519 (3)
C42A—O42A	1.232 (3)	C11C—C13C	1.550 (4)
C42A—N51A	1.337 (3)	C11C—H11F	1.0000
C43A—C44A	1.519 (4)	C12C—O12C	1.235 (3)
C43A—H43A	0.9900	C12C—N21C	1.336 (3)
C43A—H43B	0.9900	C13C—C14C	1.525 (4)
C44A—C49A	1.382 (4)	C13C—C15C	1.513 (4)
C44A—C45A	1.390 (4)	C13C—H13C	1.0000
C45A—C46A	1.388 (4)	C14C—H14G	0.9800
C45A—H45A	0.9500	C14C—H14H	0.9800
C46A—C47A	1.374 (6)	C14C—H14I	0.9800
C46A—H46A	0.9500	C15C—H15G	0.9800
C47A—C48A	1.383 (5)	C15C—H15H	0.9800
C47A—H47A	0.9500	C15C—H15I	0.9800
C48A—C49A	1.393 (4)	N21C—C21C	1.453 (3)
C48A—H48A	0.9500	N21C—H21E	0.8800
C49A—H49A	0.9500	C21C—C22C	1.523 (4)
N51A—C55A	1.470 (4)	C21C—C23C	1.532 (4)
N51A—C51A	1.465 (3)	C21C—H21F	1.0000
C51A—C53A	1.514 (4)	C22C—O22C	1.222 (3)
C51A—C52A	1.538 (4)	C22C—N31C	1.336 (3)
C51A—H51A	1.0000	C23C—C24'	1.333 (8)
C52A—O52A	1.232 (3)	C23C—C24C	1.429 (5)
C52A—N61A	1.340 (3)	C23C—H23E	0.9900
C53A—C54A	1.521 (5)	C23C—H23F	0.9900
C53A—H53A	0.9900	C23C—H23G	0.9900
C53A—H53B	0.9900	C23C—H23H	0.9900
C54A—C55A	1.533 (4)	C24Ca—C25C	1.530 (7)
C54A—H54A	0.9900	C24Ca—C26C	1.537 (6)
C54A—H54B	0.9900	C24Ca—H24C	1.0000
C55A—H55A	0.9900	C25Ca—H25G	0.9800
C55A—H55B	0.9900	C25Ca—H25H	0.9800
N61A—C61A	1.455 (3)	C25Ca—H25I	0.9800
N61A—H61A	0.8800	C26Ca—H26G	0.9800
C61A—C62A	1.538 (3)	C26Ca—H26H	0.9800
C61A—C63A	1.545 (4)	C26Ca—H26I	0.9800
C61A—H61B	1.0000	C24'b—C25'	1.514 (12)
C62A—O62A	1.232 (3)	C24'b—C26'	1.515 (11)
C62A—N71A	1.332 (3)	C24'b—H24'	1.0000
C63A—C64A	1.534 (4)	C25'b—H25J	0.9800
C63A—C65A	1.528 (4)	C25'b—H25K	0.9800
C63A—H63A	1.0000	C25'b—H25L	0.9800
C64A—H64A	0.9800	C26'b—H26J	0.9800
C64A—H64B	0.9800	C26'b—H26K	0.9800
C64A—H64C	0.9800	C26'b—H26L	0.9800
C65A—H65A	0.9800	N31C—C31C	1.457 (3)
C65A—H65B	0.9800	N31C—H31E	0.8800
C65A—H65C	0.9800	C31C—C32C	1.532 (3)
N71A—C71A	1.461 (3)	C31C—C33C	1.527 (4)
N71A—H71A	0.8800	C31C—H31F	1.0000
C71A—C73A	1.525 (3)	C32C—O32C	1.234 (3)
C71A—C72A	1.528 (3)	C32C—N41C	1.334 (3)
C71A—H71B	1.0000	C33C—C34C	1.520 (4)
C72A—O72A	1.238 (3)	C33C—H33E	0.9900
C72A—N81A	1.333 (3)	C33C—H33F	0.9900
C73A—C74A	1.536 (4)	C34C—C35C	1.494 (5)
C73A—H73A	0.9900	C34C—C36C	1.527 (5)
C73A—H73B	0.9900	C34C—H34C	1.0000
C74A—C76A	1.512 (5)	C35C—H35G	0.9800
C74A—C75A	1.530 (4)	C35C—H35H	0.9800
C74A—H74A	1.0000	C35C—H35I	0.9800
C75A—H75A	0.9800	C36C—H36G	0.9800
C75A—H75B	0.9800	C36C—H36H	0.9800
C75A—H75C	0.9800	C36C—H36I	0.9800
C76A—H76A	0.9800	N41C—C41C	1.464 (3)
C76A—H76B	0.9800	N41C—H41E	0.8800
C76A—H76C	0.9800	C41C—C43C	1.537 (4)
N81A—C81A	1.465 (3)	C41C—C42C	1.533 (3)
N81A—H81A	0.8800	C41C—H41F	1.0000
C81A—C83A	1.522 (3)	C42C—O42C	1.227 (3)
C81A—C82A	1.536 (3)	C42C—N51C	1.342 (3)
C81A—H81B	1.0000	C43C—C44C	1.511 (4)
C82A—O82A	1.234 (3)	C43C—H43E	0.9900
C82A—N91A	1.333 (3)	C43C—H43F	0.9900
C83A—C84A	1.532 (3)	C44C—C49C	1.397 (4)
C83A—H83A	0.9900	C44C—C45C	1.393 (4)
C83A—H83B	0.9900	C45C—C46C	1.384 (5)
C84A—C86A	1.526 (4)	C45C—H45C	0.9500
C84A—C85A	1.527 (4)	C46C—C47C	1.380 (6)
C84A—H84A	1.0000	C46C—H46C	0.9500
C85A—H85A	0.9800	C47C—C48C	1.385 (6)
C85A—H85B	0.9800	C47C—H47C	0.9500
C85A—H85C	0.9800	C48C—C49C	1.386 (5)
C86A—H86A	0.9800	C48C—H48C	0.9500
C86A—H86B	0.9800	C49C—H49C	0.9500
C86A—H86C	0.9800	N51C—C51C	1.464 (3)
N91A—C91A	1.457 (3)	N51C—C53C	1.486 (3)
N91A—H91A	0.8800	C51C—C55C	1.527 (4)
C91A—C93A	1.535 (3)	C51C—C52C	1.527 (4)
C91A—C92A	1.544 (4)	C51C—H51C	1.0000
C91A—H91B	1.0000	C52C—O52C	1.239 (3)
C92A—O92A	1.230 (3)	C52C—N61C	1.336 (3)
C92A—N01A	1.339 (3)	C53C—C54C	1.525 (4)
C93A—C94A	1.509 (4)	C53C—H53E	0.9900
C93A—H93A	0.9900	C53C—H53F	0.9900
C93A—H93B	0.9900	C54C—C55C	1.524 (4)
C94A—C95A	1.386 (4)	C54C—H54E	0.9900
C94A—C99A	1.393 (4)	C54C—H54F	0.9900
C95A—C96A	1.392 (5)	C55C—H55E	0.9900
C95A—H95A	0.9500	C55C—H55F	0.9900
C96A—C97A	1.367 (5)	N61C—C61C	1.457 (3)
C96A—H96A	0.9500	N61C—H61E	0.8800
C97A—C98A	1.381 (5)	C61C—C62C	1.530 (3)
C97A—H97A	0.9500	C61C—C63C	1.535 (4)
C98A—C99A	1.387 (4)	C61C—H61F	1.0000
C98A—H98A	0.9500	C62C—O62C	1.234 (3)
C99A—H99A	0.9500	C62C—N71C	1.333 (3)
N01A—C01A	1.469 (3)	C63C—C64C	1.526 (4)
N01A—C05A	1.475 (4)	C63C—C65C	1.521 (4)
C01A—C03A	1.522 (4)	C63C—H63C	1.0000
C01A—C02A	1.537 (4)	C64C—H64G	0.9800
C01A—H01A	1.0000	C64C—H64H	0.9800
C02A—O02A	1.220 (3)	C64C—H64I	0.9800
C03A—C04A	1.520 (5)	C65C—H65G	0.9800
C03A—H03A	0.9900	C65C—H65H	0.9800
C03A—H03B	0.9900	C65C—H65I	0.9800
C04A—C05A	1.541 (4)	N71C—C71C	1.459 (3)
C04A—H04A	0.9900	N71C—H71E	0.8800
C04A—H04B	0.9900	C71C—C73C	1.523 (4)
C05A—H05A	0.9900	C71C—C72C	1.528 (4)
C05A—H05B	0.9900	C71C—H71F	1.0000
N11B—C02B	1.322 (3)	C72C—O72C	1.226 (3)
N11B—C11B	1.467 (3)	C72C—N81C	1.342 (3)
N11B—H11C	0.8800	C73C—C74C	1.535 (4)
C11B—C12B	1.526 (3)	C73C—H73E	0.9900
C11B—C13B	1.534 (4)	C73C—H73F	0.9900
C11B—H11D	1.0000	C74C—C75C	1.521 (5)
C12B—O12B	1.226 (3)	C74C—C76C	1.528 (4)
C12B—N21B	1.343 (3)	C74C—H74C	1.0000
C13B—C14B	1.527 (3)	C75C—H75G	0.9800
C13B—C15B	1.533 (4)	C75C—H75H	0.9800
C13B—H13B	1.0000	C75C—H75I	0.9800
C14B—H14D	0.9800	C76C—H76G	0.9800
C14B—H14E	0.9800	C76C—H76H	0.9800
C14B—H14F	0.9800	C76C—H76I	0.9800
C15B—H15D	0.9800	N81C—C81C	1.461 (4)
C15B—H15E	0.9800	N81C—H81E	0.8800
C15B—H15F	0.9800	C81C—C83C	1.522 (4)
N21B—C21B	1.461 (3)	C81C—C82C	1.524 (4)
N21B—H21C	0.8800	C81C—H81F	1.0000
C21B—C22B	1.527 (3)	C82C—O82C	1.225 (4)
C21B—C23B	1.528 (4)	C82C—N91C	1.348 (3)
C21B—H21D	1.0000	C83C—C84C	1.534 (5)
C22B—O22B	1.235 (3)	C83C—H83E	0.9900
C22B—N31B	1.336 (3)	C83C—H83F	0.9900
C23B—C24B	1.538 (4)	C84C—C85C	1.500 (6)
C23B—H23C	0.9900	C84C—C86C	1.509 (6)
C23B—H23D	0.9900	C84C—H84C	1.0000
C24B—C25B	1.518 (5)	C85C—H85J	0.9800
C24B—C26B	1.526 (4)	C85C—H85K	0.9800
C24B—H24B	1.0000	C85C—H85L	0.9800
C25B—H25D	0.9800	C86C—H86J	0.9800
C25B—H25E	0.9800	C86C—H86K	0.9800
C25B—H25F	0.9800	C86C—H86L	0.9800
C26B—H26D	0.9800	N91C—C91C	1.456 (3)
C26B—H26E	0.9800	N91C—H91E	0.8800
C26B—H26F	0.9800	C91C—C93C	1.535 (4)
N31B—C31B	1.462 (3)	C91C—C92C	1.534 (4)
N31B—H31C	0.8800	C91C—H91F	1.0000
C31B—C32B	1.522 (3)	C92C—O92C	1.223 (3)
C31B—C33B	1.528 (3)	C92C—N01C	1.352 (4)
C31B—H31D	1.0000	C93C—C94C	1.514 (4)
C32B—O32B	1.238 (3)	C93C—H93E	0.9900
C32B—N41B	1.339 (3)	C93C—H93F	0.9900
C33B—C34B	1.523 (4)	C94C—C99C	1.390 (5)
C33B—H33C	0.9900	C94C—C95C	1.379 (4)
C33B—H33D	0.9900	C95C—C96C	1.391 (5)
C34B—C35B	1.522 (4)	C95C—H95C	0.9500
C34B—C36B	1.528 (4)	C96C—C97C	1.365 (6)
C34B—H34B	1.0000	C96C—H96C	0.9500
C35B—H35D	0.9800	C97C—C98C	1.378 (7)
C35B—H35E	0.9800	C97C—H97C	0.9500
C35B—H35F	0.9800	C98C—C99C	1.389 (5)
C36B—H36D	0.9800	C98C—H98C	0.9500
C36B—H36E	0.9800	C99C—H99C	0.9500
C36B—H36F	0.9800	N01C—C01C	1.466 (3)
N41B—C41B	1.458 (3)	N01C—C05C	1.480 (3)
N41B—H41C	0.8800	C01C—C02C	1.530 (4)
C41B—C43B	1.536 (3)	C01C—C03C	1.526 (4)
C41B—C42B	1.541 (3)	C01C—H01C	1.0000
C41B—H41D	1.0000	C02C—O02C	1.226 (3)
C42B—O42B	1.221 (3)	C03C—C04C	1.519 (4)
C42B—N51B	1.361 (3)	C03C—H03E	0.9900
C43B—C44B	1.506 (4)	C03C—H03F	0.9900
C43B—H43C	0.9900	C04C—C05C	1.516 (4)
C43B—H43D	0.9900	C04C—H04E	0.9900
C44B—C49B	1.392 (4)	C04C—H04F	0.9900
C44B—C45B	1.393 (4)	C05C—H05E	0.9900
C45B—C46B	1.384 (4)	C05C—H05F	0.9900
C45B—H45B	0.9500
H11W—O1W—H12W	100.4 (2)	C42B—N51B—C55B	126.8 (2)
H21W—O2W—H22W	118.48 (19)	C51B—N51B—C55B	110.4 (2)
H31W—O3W—H32W	104.4 (2)	N51B—C51B—C53B	102.3 (2)
H41W—O4W—H42W	112.9 (4)	N51B—C51B—C52B	113.4 (2)
H51W—O5W—H52W	114.2 (4)	C53B—C51B—C52B	108.9 (2)
C1D—O1D—H1D	116.3 (2)	N51B—C51B—H51B	110.6
O1D—C1D—C3D	110.5 (3)	C53B—C51B—H51B	110.6
O1D—C1D—C2D	110.8 (2)	C52B—C51B—H51B	110.6
C3D—C1D—C2D	112.0 (3)	O52B—C52B—N61B	124.6 (2)
O1D—C1D—H1D1	107.8	O52B—C52B—C51B	118.5 (2)
C3D—C1D—H1D1	107.8	N61B—C52B—C51B	116.9 (2)
C2D—C1D—H1D1	107.8	C54B—C53B—C51B	102.0 (2)
C1D—C2D—H2D1	109.5	C54B—C53B—H53C	111.4
C1D—C2D—H2D2	109.5	C51B—C53B—H53C	111.4
H2D1—C2D—H2D2	109.5	C54B—C53B—H53D	111.4
C1D—C2D—H2D3	109.5	C51B—C53B—H53D	111.4
H2D1—C2D—H2D3	109.5	H53C—C53B—H53D	109.2
H2D2—C2D—H2D3	109.5	C53B—C54B—C55B	104.4 (2)
C1D—C3D—H3D1	109.5	C53B—C54B—H54C	110.9
C1D—C3D—H3D2	109.5	C55B—C54B—H54C	110.9
H3D1—C3D—H3D2	109.5	C53B—C54B—H54D	110.9
C1D—C3D—H3D3	109.5	C55B—C54B—H54D	110.9
H3D1—C3D—H3D3	109.5	H54C—C54B—H54D	108.9
H3D2—C3D—H3D3	109.5	N51B—C55B—C54B	104.4 (2)
C1E—O1E—H1E	116.1 (3)	N51B—C55B—H55C	110.9
O1E—C1E—C3E	112.6 (4)	C54B—C55B—H55C	110.9
O1E—C1E—C2E	116.1 (4)	N51B—C55B—H55D	110.9
C3E—C1E—C2E	119.0 (4)	C54B—C55B—H55D	110.9
O1E—C1E—H1E1	101.8	H55C—C55B—H55D	108.9
C3E—C1E—H1E1	101.8	C52B—N61B—C61B	122.3 (2)
C2E—C1E—H1E1	101.8	C52B—N61B—H61C	118.9
C1E—C2E—H2E1	109.5	C61B—N61B—H61C	118.9
C1E—C2E—H2E2	109.5	N61B—C61B—C62B	109.0 (2)
H2E1—C2E—H2E2	109.5	N61B—C61B—C63B	111.66 (19)
C1E—C2E—H2E3	109.5	C62B—C61B—C63B	109.1 (2)
H2E1—C2E—H2E3	109.5	N61B—C61B—H61D	109.0
H2E2—C2E—H2E3	109.5	C62B—C61B—H61D	109.0
C1E—C3E—H3E1	109.5	C63B—C61B—H61D	109.0
C1E—C3E—H3E2	109.5	O62B—C62B—N71B	123.0 (2)
H3E1—C3E—H3E2	109.5	O62B—C62B—C61B	120.6 (2)
C1E—C3E—H3E3	109.5	N71B—C62B—C61B	116.4 (2)
H3E1—C3E—H3E3	109.5	C64B—C63B—C65B	110.9 (2)
H3E2—C3E—H3E3	109.5	C64B—C63B—C61B	111.9 (2)
C1F—O1F—H1F	105.0 (2)	C65B—C63B—C61B	108.9 (2)
O1F—C1F—C2F	115.3 (4)	C64B—C63B—H63B	108.4
O1F—C1F—C3F	107.8 (4)	C65B—C63B—H63B	108.4
C2F—C1F—C3F	113.2 (4)	C61B—C63B—H63B	108.4
O1F—C1F—H1F1	106.6	C63B—C64B—H64D	109.5
C2F—C1F—H1F1	106.6	C63B—C64B—H64E	109.5
C3F—C1F—H1F1	106.6	H64D—C64B—H64E	109.5
C1F—C2F—H2F1	109.5	C63B—C64B—H64F	109.5
C1F—C2F—H2F2	109.5	H64D—C64B—H64F	109.5
H2F1—C2F—H2F2	109.5	H64E—C64B—H64F	109.5
C1F—C2F—H2F3	109.5	C63B—C65B—H65D	109.5
H2F1—C2F—H2F3	109.5	C63B—C65B—H65E	109.5
H2F2—C2F—H2F3	109.5	H65D—C65B—H65E	109.5
C1F—C3F—H3F1	109.5	C63B—C65B—H65F	109.5
C1F—C3F—H3F2	109.5	H65D—C65B—H65F	109.5
H3F1—C3F—H3F2	109.5	H65E—C65B—H65F	109.5
C1F—C3F—H3F3	109.5	C62B—N71B—C71B	121.3 (2)
H3F1—C3F—H3F3	109.5	C62B—N71B—H71C	119.3
H3F2—C3F—H3F3	109.5	C71B—N71B—H71C	119.3
C1Ga—O1G—H1G	100.6 (4)	N71B—C71B—C72B	109.0 (2)
C1G'b—O1G—H1G	130.5 (4)	N71B—C71B—C73B	111.2 (2)
C2Ga—C1Ga—O1G	104.8 (6)	C72B—C71B—C73B	109.3 (2)
C2Ga—C1Ga—C3G	109.6 (10)	N71B—C71B—H71D	109.1
O1G—C1Ga—C3G	102.9 (9)	C72B—C71B—H71D	109.1
C2Ga—C1Ga—H1G1	112.2	C73B—C71B—H71D	109.1
O1G—C1Ga—H1G1	112.2	O72B—C72B—N81B	124.4 (2)
C3Ga—C1Ga—H1G1	114.4	O72B—C72B—C71B	121.0 (2)
C1Ga—C2Ga—H2G1	109.6	N81B—C72B—C71B	114.6 (2)
C1Ga—C2Ga—H2G2	109.4	C74B—C73B—C71B	112.2 (2)
H2G1a—C2Ga—H2G2	109.5	C74B—C73B—H73C	109.2
C1Ga—C2Ga—H2G3	109.4	C71B—C73B—H73C	109.2
H2G1a—C2Ga—H2G3	109.5	C74B—C73B—H73D	109.2
H2G2a—C2Ga—H2G3	109.5	C71B—C73B—H73D	109.2
C1Ga—C3Ga—H3G1	111.7	H73C—C73B—H73D	107.9
C1Ga—C3Ga—H3G2	108.2	C75B—C74B—C76B	111.1 (2)
H3G1a—C3Ga—H3G2	109.5	C75B—C74B—C73B	111.7 (2)
C1Ga—C3Ga—H3G3	108.6	C76B—C74B—C73B	111.2 (2)
H3G1a—C3Ga—H3G3	109.5	C75B—C74B—H74B	107.6
H3G2a—C3Ga—H3G3	109.5	C76B—C74B—H74B	107.6
C2G'b—C1G'b—O1G	104.7 (6)	C73B—C74B—H74B	107.5
C2G'b—C1G'b—C3G'	111.3 (11)	C74B—C75B—H75D	109.5
O1G—C1G'b—C3G'	112.0 (9)	C74B—C75B—H75E	109.5
C2G'b—C1G'b—H1G'	108.8	H75D—C75B—H75E	109.5
O1G—C1G'b—H1G'	108.8	C74B—C75B—H75F	109.5
C3G'b—C1G'b—H1G'	110.9	H75D—C75B—H75F	109.5
C1G'b—C2G'b—H2G4	109.4	H75E—C75B—H75F	109.5
C1G'b—C2G'b—H2G5	109.5	C74B—C76B—H76D	109.5
H2G4b—C2G'b—H2G5	109.5	C74B—C76B—H76E	109.5
C1G'b—C2G'b—H2G6	109.5	H76D—C76B—H76E	109.5
H2G4b—C2G'b—H2G6	109.5	C74B—C76B—H76F	109.5
H2G5b—C2G'b—H2G6	109.5	H76D—C76B—H76F	109.5
C1G'b—C3G'b—H3G4	107.3	H76E—C76B—H76F	109.5
C1G'b—C3G'b—H3G5	109.6	C72B—N81B—C81B	124.4 (2)
H3G4b—C3G'b—H3G5	109.5	C72B—N81B—H81C	117.8
C1G'b—C3G'b—H3G6	111.5	C81B—N81B—H81C	117.8
H3G4b—C3G'b—H3G6	109.5	N81B—C81B—C83B	109.89 (19)
H3G5b—C3G'b—H3G6	109.5	N81B—C81B—C82B	107.35 (19)
C02A—N11A—C11A	122.2 (2)	C83B—C81B—C82B	110.5 (2)
C02A—N11A—H11A	118.9	N81B—C81B—H81D	109.7
C11A—N11A—H11A	118.9	C83B—C81B—H81D	109.7
N11A—C11A—C12A	112.0 (2)	C82B—C81B—H81D	109.7
N11A—C11A—C13A	108.0 (2)	O82B—C82B—N91B	122.3 (2)
C12A—C11A—C13A	108.3 (2)	O82B—C82B—C81B	121.0 (2)
N11A—C11A—H11B	109.5	N91B—C82B—C81B	116.6 (2)
C12A—C11A—H11B	109.5	C84B—C83B—C81B	114.9 (2)
C13A—C11A—H11B	109.5	C84B—C83B—H83C	108.5
O12A—C12A—N21A	122.6 (2)	C81B—C83B—H83C	108.5
O12A—C12A—C11A	122.1 (2)	C84B—C83B—H83D	108.5
N21A—C12A—C11A	115.2 (2)	C81B—C83B—H83D	108.5
C14A—C13A—C15A	109.8 (3)	H83C—C83B—H83D	107.5
C14A—C13A—C11A	112.2 (2)	C85Ba—C84B—C83B	115.2 (3)
C15A—C13A—C11A	109.2 (3)	C86'b—C84B—C83B	117.6 (6)
C14A—C13A—H13A	108.5	C86'b—C84B—C85'	110.0 (7)
C15A—C13A—H13A	108.5	C83B—C84B—C85'	108.6 (4)
C11A—C13A—H13A	108.5	C85Ba—C84B—C86B	111.2 (4)
C13A—C14A—H14A	109.5	C83B—C84B—C86B	107.4 (3)
C13A—C14A—H14B	109.5	C85Ba—C84B—H84B	107.6
H14A—C14A—H14B	109.5	C83B—C84B—H84B	107.6
C13A—C14A—H14C	109.5	C86Ba—C84B—H84B	107.6
H14A—C14A—H14C	109.5	C86'b—C84B—H84'	106.7
H14B—C14A—H14C	109.5	C83B—C84B—H84'	106.7
C13A—C15A—H15A	109.5	C85'b—C84B—H84'	106.7
C13A—C15A—H15B	109.5	C84B—C85Ba—H85D	109.5
H15A—C15A—H15B	109.5	C84B—C85Ba—H85E	109.5
C13A—C15A—H15C	109.5	H85Da—C85Ba—H85E	109.5
H15A—C15A—H15C	109.5	C84B—C85Ba—H85F	109.5
H15B—C15A—H15C	109.5	H85Da—C85Ba—H85F	109.5
C12A—N21A—C21A	122.2 (2)	H85Ea—C85Ba—H85F	109.5
C12A—N21A—H21A	118.9	C84B—C86Ba—H86D	109.5
C21A—N21A—H21A	118.9	C84B—C86Ba—H86E	109.5
N21A—C21A—C23A	110.0 (2)	H86Da—C86Ba—H86E	109.5
N21A—C21A—C22A	107.85 (19)	C84B—C86Ba—H86F	109.5
C23A—C21A—C22A	110.4 (2)	H86Da—C86Ba—H86F	109.5
N21A—C21A—H21B	109.5	H86Ea—C86Ba—H86F	109.5
C23A—C21A—H21B	109.5	C84B—C85'b—H85G	109.5
C22A—C21A—H21B	109.5	C84B—C85'b—H85H	109.5
O22A—C22A—N31A	123.0 (2)	H85Gb—C85'b—H85H	109.5
O22A—C22A—C21A	121.0 (2)	C84B—C85'b—H85I	109.5
N31A—C22A—C21A	115.9 (2)	H85Gb—C85'b—H85I	109.5
C21A—C23A—C24A	115.0 (2)	H85Hb—C85'b—H85I	109.5
C21A—C23A—H23A	108.5	C84B—C86'b—H86G	109.5
C24A—C23A—H23A	108.5	C84B—C86'b—H86H	109.5
C21A—C23A—H23B	108.5	H86Gb—C86'b—H86H	109.5
C24A—C23A—H23B	108.5	C84B—C86'b—H86I	109.5
H23A—C23A—H23B	107.5	H86Gb—C86'b—H86I	109.5
C26A—C24A—C25A	110.1 (2)	H86Hb—C86'b—H86I	109.5
C26A—C24A—C23A	111.8 (3)	C82B—N91B—C91B	118.4 (2)
C25A—C24A—C23A	110.8 (2)	C82B—N91B—H91C	120.8
C26A—C24A—H24A	108.0	C91B—N91B—H91C	120.8
C25A—C24A—H24A	108.0	N91B—C91B—C92B	107.97 (19)
C23A—C24A—H24A	108.0	N91B—C91B—C93B	108.4 (2)
C24A—C25A—H25A	109.5	C92B—C91B—C93B	109.4 (2)
C24A—C25A—H25B	109.5	N91B—C91B—H91D	110.3
H25A—C25A—H25B	109.5	C92B—C91B—H91D	110.3
C24A—C25A—H25C	109.5	C93B—C91B—H91D	110.3
H25A—C25A—H25C	109.5	O92B—C92B—N01B	121.6 (2)
H25B—C25A—H25C	109.5	O92B—C92B—C91B	119.7 (2)
C24A—C26A—H26A	109.5	N01B—C92B—C91B	118.7 (2)
C24A—C26A—H26B	109.5	C94B—C93B—C91B	111.2 (2)
H26A—C26A—H26B	109.5	C94B—C93B—H93C	109.4
C24A—C26A—H26C	109.5	C91B—C93B—H93C	109.4
H26A—C26A—H26C	109.5	C94B—C93B—H93D	109.4
H26B—C26A—H26C	109.5	C91B—C93B—H93D	109.4
C22A—N31A—C31A	122.4 (2)	H93C—C93B—H93D	108.0
C22A—N31A—H31A	118.8	C99B—C94B—C95B	118.6 (3)
C31A—N31A—H31A	118.8	C99B—C94B—C93B	120.9 (3)
N31A—C31A—C32A	106.6 (2)	C95B—C94B—C93B	120.5 (2)
N31A—C31A—C33A	111.4 (2)	C96B—C95B—C94B	120.7 (3)
C32A—C31A—C33A	110.1 (2)	C96B—C95B—H95B	119.6
N31A—C31A—H31B	109.6	C94B—C95B—H95B	119.6
C32A—C31A—H31B	109.6	C95B—C96B—C97B	120.3 (3)
C33A—C31A—H31B	109.6	C95B—C96B—H96B	119.9
O32A—C32A—N41A	122.6 (2)	C97B—C96B—H96B	119.9
O32A—C32A—C31A	120.5 (2)	C96B—C97B—C98B	119.8 (3)
N41A—C32A—C31A	116.9 (2)	C96B—C97B—H97B	120.1
C34A—C33A—C31A	113.5 (2)	C98B—C97B—H97B	120.1
C34A—C33A—H33A	108.9	C99B—C98B—C97B	120.0 (3)
C31A—C33A—H33A	108.9	C99B—C98B—H98B	120.0
C34A—C33A—H33B	108.9	C97B—C98B—H98B	120.0
C31A—C33A—H33B	108.9	C98B—C99B—C94B	120.7 (3)
H33A—C33A—H33B	107.7	C98B—C99B—H99B	119.7
C35A—C34A—C36A	111.0 (3)	C94B—C99B—H99B	119.7
C35A—C34A—C33A	113.2 (2)	C92B—N01B—C01B	119.0 (2)
C36A—C34A—C33A	110.8 (2)	C92B—N01B—C05B	128.2 (2)
C35A—C34A—H34A	107.2	C01B—N01B—C05B	112.2 (2)
C36A—C34A—H34A	107.2	N01B—C01B—C02B	112.70 (19)
C33A—C34A—H34A	107.2	N01B—C01B—C03B	102.8 (2)
C34A—C35A—H35A	109.5	C02B—C01B—C03B	111.2 (2)
C34A—C35A—H35B	109.5	N01B—C01B—H01B	110.0
H35A—C35A—H35B	109.5	C02B—C01B—H01B	110.0
C34A—C35A—H35C	109.5	C03B—C01B—H01B	110.0
H35A—C35A—H35C	109.5	O02B—C02B—N11B	123.5 (2)
H35B—C35A—H35C	109.5	O02B—C02B—C01B	118.5 (2)
C34A—C36A—H36A	109.5	N11B—C02B—C01B	117.9 (2)
C34A—C36A—H36B	109.5	C04B—C03B—C01B	103.2 (2)
H36A—C36A—H36B	109.5	C04B—C03B—H03C	111.1
C34A—C36A—H36C	109.5	C01B—C03B—H03C	111.1
H36A—C36A—H36C	109.5	C04B—C03B—H03D	111.1
H36B—C36A—H36C	109.5	C01B—C03B—H03D	111.1
C32A—N41A—C41A	118.0 (2)	H03C—C03B—H03D	109.1
C32A—N41A—H41A	121.0	C03B—C04B—C05B	103.8 (2)
C41A—N41A—H41A	121.0	C03B—C04B—H04C	111.0
N41A—C41A—C43A	109.6 (2)	C05B—C04B—H04C	111.0
N41A—C41A—C42A	107.2 (2)	C03B—C04B—H04D	111.0
C43A—C41A—C42A	110.9 (2)	C05B—C04B—H04D	111.0
N41A—C41A—H41B	109.7	H04C—C04B—H04D	109.0
C43A—C41A—H41B	109.7	N01B—C05B—C04B	103.3 (2)
C42A—C41A—H41B	109.7	N01B—C05B—H05C	111.1
O42A—C42A—N51A	121.8 (2)	C04B—C05B—H05C	111.1
O42A—C42A—C41A	119.6 (2)	N01B—C05B—H05D	111.1
N51A—C42A—C41A	118.6 (2)	C04B—C05B—H05D	111.1
C44A—C43A—C41A	110.7 (2)	H05C—C05B—H05D	109.1
C44A—C43A—H43A	109.5	C02C—N11C—C11C	122.9 (2)
C41A—C43A—H43A	109.5	C02C—N11C—H11E	118.6
C44A—C43A—H43B	109.5	C11C—N11C—H11E	118.6
C41A—C43A—H43B	109.5	N11C—C11C—C12C	109.2 (2)
H43A—C43A—H43B	108.1	N11C—C11C—C13C	112.2 (2)
C49A—C44A—C45A	119.1 (3)	C12C—C11C—C13C	109.8 (2)
C49A—C44A—C43A	120.8 (3)	N11C—C11C—H11F	108.5
C45A—C44A—C43A	119.8 (3)	C12C—C11C—H11F	108.5
C46A—C45A—C44A	120.3 (3)	C13C—C11C—H11F	108.5
C46A—C45A—H45A	119.9	O12C—C12C—N21C	124.6 (2)
C44A—C45A—H45A	119.9	O12C—C12C—C11C	121.3 (2)
C47A—C46A—C45A	120.4 (3)	N21C—C12C—C11C	114.1 (2)
C47A—C46A—H46A	119.8	C14C—C13C—C15C	111.7 (3)
C45A—C46A—H46A	119.8	C14C—C13C—C11C	110.6 (2)
C46A—C47A—C48A	119.8 (3)	C15C—C13C—C11C	111.3 (2)
C46A—C47A—H47A	120.1	C14C—C13C—H13C	107.7
C48A—C47A—H47A	120.1	C15C—C13C—H13C	107.7
C47A—C48A—C49A	120.0 (3)	C11C—C13C—H13C	107.7
C47A—C48A—H48A	120.0	C13C—C14C—H14G	109.5
C49A—C48A—H48A	120.0	C13C—C14C—H14H	109.5
C44A—C49A—C48A	120.4 (3)	H14G—C14C—H14H	109.5
C44A—C49A—H49A	119.8	C13C—C14C—H14I	109.5
C48A—C49A—H49A	119.8	H14G—C14C—H14I	109.5
C42A—N51A—C55A	126.7 (2)	H14H—C14C—H14I	109.5
C42A—N51A—C51A	121.4 (2)	C13C—C15C—H15G	109.5
C55A—N51A—C51A	111.3 (2)	C13C—C15C—H15H	109.5
N51A—C51A—C53A	102.0 (2)	H15G—C15C—H15H	109.5
N51A—C51A—C52A	114.3 (2)	C13C—C15C—H15I	109.5
C53A—C51A—C52A	110.5 (2)	H15G—C15C—H15I	109.5
N51A—C51A—H51A	109.9	H15H—C15C—H15I	109.5
C53A—C51A—H51A	109.9	C12C—N21C—C21C	124.2 (2)
C52A—C51A—H51A	109.9	C12C—N21C—H21E	117.9
O52A—C52A—N61A	124.1 (2)	C21C—N21C—H21E	117.9
O52A—C52A—C51A	117.6 (2)	N21C—C21C—C22C	107.6 (2)
N61A—C52A—C51A	118.3 (2)	N21C—C21C—C23C	107.6 (2)
C51A—C53A—C54A	102.4 (2)	C22C—C21C—C23C	110.9 (2)
C51A—C53A—H53A	111.3	N21C—C21C—H21F	110.2
C54A—C53A—H53A	111.3	C22C—C21C—H21F	110.2
C51A—C53A—H53B	111.3	C23C—C21C—H21F	110.2
C54A—C53A—H53B	111.3	O22C—C22C—N31C	124.0 (2)
H53A—C53A—H53B	109.2	O22C—C22C—C21C	119.4 (2)
C53A—C54A—C55A	104.5 (3)	N31C—C22C—C21C	116.6 (2)
C53A—C54A—H54A	110.9	C24'b—C23C—C21C	123.4 (5)
C55A—C54A—H54A	110.9	C24Ca—C23C—C21C	121.6 (3)
C53A—C54A—H54B	110.9	C24Ca—C23C—H23E	106.9
C55A—C54A—H54B	110.9	C21C—C23C—H23E	106.9
H54A—C54A—H54B	108.9	C24Ca—C23C—H23F	106.9
N51A—C55A—C54A	103.5 (2)	C21C—C23C—H23F	106.9
N51A—C55A—H55A	111.1	H23Ea—C23C—H23F	106.7
C54A—C55A—H55A	111.1	C24'b—C23C—H23G	106.5
N51A—C55A—H55B	111.1	C21C—C23C—H23G	106.5
C54A—C55A—H55B	111.1	C24'b—C23C—H23H	106.5
H55A—C55A—H55B	109.0	C21C—C23C—H23H	106.5
C52A—N61A—C61A	121.4 (2)	H23Gb—C23C—H23H	106.5
C52A—N61A—H61A	119.3	C23C—C24Ca—C25C	113.2 (4)
C61A—N61A—H61A	119.3	C23C—C24Ca—C26C	111.4 (4)
N61A—C61A—C62A	111.0 (2)	C25Ca—C24Ca—C26C	109.4 (4)
N61A—C61A—C63A	112.2 (2)	C23C—C24Ca—H24C	107.5
C62A—C61A—C63A	111.88 (19)	C25Ca—C24Ca—H24C	107.5
N61A—C61A—H61B	107.1	C26Ca—C24Ca—H24C	107.5
C62A—C61A—H61B	107.1	C24Ca—C25Ca—H25G	109.5
C63A—C61A—H61B	107.1	C24Ca—C25Ca—H25H	109.5
O62A—C62A—N71A	123.9 (2)	H25Ga—C25Ca—H25H	109.5
O62A—C62A—C61A	122.8 (2)	C24Ca—C25Ca—H25I	109.5
N71A—C62A—C61A	113.3 (2)	H25Ga—C25Ca—H25I	109.5
C64A—C63A—C65A	111.4 (2)	H25Ha—C25Ca—H25I	109.5
C64A—C63A—C61A	113.3 (2)	C24Ca—C26Ca—H26G	109.5
C65A—C63A—C61A	110.2 (2)	C24Ca—C26Ca—H26H	109.5
C64A—C63A—H63A	107.2	H26Ga—C26Ca—H26H	109.5
C65A—C63A—H63A	107.2	C24Ca—C26Ca—H26I	109.5
C61A—C63A—H63A	107.2	H26Ga—C26Ca—H26I	109.5
C63A—C64A—H64A	109.5	H26Ha—C26Ca—H26I	109.5
C63A—C64A—H64B	109.5	C23C—C24'b—C25'	123.0 (7)
H64A—C64A—H64B	109.5	C23C—C24'b—C26'	110.1 (7)
C63A—C64A—H64C	109.5	C25'b—C24'b—C26'	110.3 (8)
H64A—C64A—H64C	109.5	C23C—C24'b—H24'	103.8
H64B—C64A—H64C	109.5	C25'b—C24'b—H24'	103.8
C63A—C65A—H65A	109.5	C26'b—C24'b—H24'	103.8
C63A—C65A—H65B	109.5	C24'b—C25'b—H25J	109.5
H65A—C65A—H65B	109.5	C24'b—C25'b—H25K	109.5
C63A—C65A—H65C	109.5	H25Jb—C25'b—H25K	109.5
H65A—C65A—H65C	109.5	C24'b—C25'b—H25L	109.5
H65B—C65A—H65C	109.5	H25Jb—C25'b—H25L	109.5
C62A—N71A—C71A	124.8 (2)	H25Kb—C25'b—H25L	109.5
C62A—N71A—H71A	117.6	C24'b—C26'b—H26J	109.5
C71A—N71A—H71A	117.6	C24'b—C26'b—H26K	109.5
N71A—C71A—C73A	108.94 (19)	H26Jb—C26'b—H26K	109.5
N71A—C71A—C72A	107.0 (2)	C24'b—C26'b—H26L	109.5
C73A—C71A—C72A	111.0 (2)	H26Jb—C26'b—H26L	109.5
N71A—C71A—H71B	110.0	H26Kb—C26'b—H26L	109.5
C73A—C71A—H71B	110.0	C22C—N31C—C31C	123.0 (2)
C72A—C71A—H71B	110.0	C22C—N31C—H31E	118.5
O72A—C72A—N81A	124.5 (2)	C31C—N31C—H31E	118.5
O72A—C72A—C71A	119.7 (2)	N31C—C31C—C32C	105.7 (2)
N81A—C72A—C71A	115.8 (2)	N31C—C31C—C33C	112.8 (2)
C71A—C73A—C74A	115.9 (2)	C32C—C31C—C33C	111.3 (2)
C71A—C73A—H73A	108.3	N31C—C31C—H31F	109.0
C74A—C73A—H73A	108.3	C32C—C31C—H31F	109.0
C71A—C73A—H73B	108.3	C33C—C31C—H31F	109.0
C74A—C73A—H73B	108.3	O32C—C32C—N41C	122.6 (2)
H73A—C73A—H73B	107.4	O32C—C32C—C31C	120.2 (2)
C76A—C74A—C75A	111.5 (3)	N41C—C32C—C31C	117.2 (2)
C76A—C74A—C73A	113.2 (3)	C34C—C33C—C31C	114.2 (2)
C75A—C74A—C73A	108.2 (3)	C34C—C33C—H33E	108.7
C76A—C74A—H74A	107.9	C31C—C33C—H33E	108.7
C75A—C74A—H74A	107.9	C34C—C33C—H33F	108.7
C73A—C74A—H74A	107.9	C31C—C33C—H33F	108.7
C74A—C75A—H75A	109.5	H33E—C33C—H33F	107.6
C74A—C75A—H75B	109.5	C35C—C34C—C36C	111.3 (3)
H75A—C75A—H75B	109.5	C35C—C34C—C33C	114.9 (3)
C74A—C75A—H75C	109.5	C36C—C34C—C33C	110.5 (3)
H75A—C75A—H75C	109.5	C35C—C34C—H34C	106.5
H75B—C75A—H75C	109.5	C36C—C34C—H34C	106.5
C74A—C76A—H76A	109.5	C33C—C34C—H34C	106.5
C74A—C76A—H76B	109.5	C34C—C35C—H35G	109.5
H76A—C76A—H76B	109.5	C34C—C35C—H35H	109.5
C74A—C76A—H76C	109.5	H35G—C35C—H35H	109.5
H76A—C76A—H76C	109.5	C34C—C35C—H35I	109.5
H76B—C76A—H76C	109.5	H35G—C35C—H35I	109.5
C72A—N81A—C81A	123.1 (2)	H35H—C35C—H35I	109.5
C72A—N81A—H81A	118.5	C34C—C36C—H36G	109.5
C81A—N81A—H81A	118.5	C34C—C36C—H36H	109.5
N81A—C81A—C83A	111.52 (19)	H36G—C36C—H36H	109.5
N81A—C81A—C82A	107.13 (19)	C34C—C36C—H36I	109.5
C83A—C81A—C82A	110.26 (19)	H36G—C36C—H36I	109.5
N81A—C81A—H81B	109.3	H36H—C36C—H36I	109.5
C83A—C81A—H81B	109.3	C32C—N41C—C41C	118.1 (2)
C82A—C81A—H81B	109.3	C32C—N41C—H41E	121.0
O82A—C82A—N91A	122.7 (2)	C41C—N41C—H41E	120.9
O82A—C82A—C81A	121.4 (2)	N41C—C41C—C43C	111.3 (2)
N91A—C82A—C81A	115.9 (2)	N41C—C41C—C42C	107.2 (2)
C81A—C83A—C84A	115.3 (2)	C43C—C41C—C42C	110.6 (2)
C81A—C83A—H83A	108.4	N41C—C41C—H41F	109.3
C84A—C83A—H83A	108.4	C43C—C41C—H41F	109.3
C81A—C83A—H83B	108.4	C42C—C41C—H41F	109.3
C84A—C83A—H83B	108.4	O42C—C42C—N51C	121.9 (2)
H83A—C83A—H83B	107.5	O42C—C42C—C41C	119.9 (2)
C83A—C84A—C86A	108.8 (2)	N51C—C42C—C41C	118.3 (2)
C83A—C84A—C85A	113.0 (2)	C44C—C43C—C41C	109.9 (2)
C86A—C84A—C85A	110.6 (2)	C44C—C43C—H43E	109.7
C83A—C84A—H84A	108.1	C41C—C43C—H43E	109.7
C86A—C84A—H84A	108.1	C44C—C43C—H43F	109.7
C85A—C84A—H84A	108.1	C41C—C43C—H43F	109.7
C84A—C85A—H85A	109.5	H43E—C43C—H43F	108.2
C84A—C85A—H85B	109.5	C49C—C44C—C45C	118.4 (3)
H85A—C85A—H85B	109.5	C49C—C44C—C43C	120.9 (3)
C84A—C85A—H85C	109.5	C45C—C44C—C43C	120.5 (3)
H85A—C85A—H85C	109.5	C46C—C45C—C44C	120.9 (3)
H85B—C85A—H85C	109.5	C46C—C45C—H45C	119.5
C84A—C86A—H86A	109.5	C44C—C45C—H45C	119.5
C84A—C86A—H86B	109.5	C45C—C46C—C47C	120.0 (3)
H86A—C86A—H86B	109.5	C45C—C46C—H46C	120.0
C84A—C86A—H86C	109.5	C47C—C46C—H46C	120.0
H86A—C86A—H86C	109.5	C46C—C47C—C48C	120.0 (3)
H86B—C86A—H86C	109.5	C46C—C47C—H47C	120.0
C82A—N91A—C91A	119.6 (2)	C48C—C47C—H47C	120.0
C82A—N91A—H91A	120.2	C49C—C48C—C47C	120.0 (3)
C91A—N91A—H91A	120.2	C49C—C48C—H48C	120.0
N91A—C91A—C93A	108.7 (2)	C47C—C48C—H48C	120.0
N91A—C91A—C92A	106.52 (19)	C44C—C49C—C48C	120.6 (3)
C93A—C91A—C92A	111.5 (2)	C44C—C49C—H49C	119.7
N91A—C91A—H91B	110.0	C48C—C49C—H49C	119.7
C93A—C91A—H91B	110.0	C42C—N51C—C51C	120.3 (2)
C92A—C91A—H91B	110.0	C42C—N51C—C53C	128.3 (2)
O92A—C92A—N01A	121.3 (3)	C51C—N51C—C53C	111.2 (2)
O92A—C92A—C91A	119.9 (2)	N51C—C51C—C55C	102.7 (2)
N01A—C92A—C91A	118.6 (2)	N51C—C51C—C52C	112.6 (2)
C94A—C93A—C91A	113.4 (2)	C55C—C51C—C52C	110.8 (2)
C94A—C93A—H93A	108.9	N51C—C51C—H51C	110.2
C91A—C93A—H93A	108.9	C55C—C51C—H51C	110.2
C94A—C93A—H93B	108.9	C52C—C51C—H51C	110.2
C91A—C93A—H93B	108.9	O52C—C52C—N61C	122.9 (3)
H93A—C93A—H93B	107.7	O52C—C52C—C51C	118.7 (2)
C95A—C94A—C99A	118.7 (3)	N61C—C52C—C51C	118.4 (2)
C95A—C94A—C93A	120.6 (3)	N51C—C53C—C54C	103.4 (2)
C99A—C94A—C93A	120.6 (2)	N51C—C53C—H53E	111.1
C96A—C95A—C94A	120.7 (3)	C54C—C53C—H53E	111.1
C96A—C95A—H95A	119.6	N51C—C53C—H53F	111.1
C94A—C95A—H95A	119.6	C54C—C53C—H53F	111.1
C97A—C96A—C95A	120.1 (3)	H53E—C53C—H53F	109.1
C97A—C96A—H96A	120.0	C53C—C54C—C55C	104.1 (2)
C95A—C96A—H96A	120.0	C53C—C54C—H54E	110.9
C96A—C97A—C98A	119.9 (3)	C55C—C54C—H54E	110.9
C96A—C97A—H97A	120.0	C53C—C54C—H54F	110.9
C98A—C97A—H97A	120.0	C55C—C54C—H54F	110.9
C97A—C98A—C99A	120.5 (3)	H54E—C54C—H54F	108.9
C97A—C98A—H98A	119.8	C51C—C55C—C54C	102.0 (2)
C99A—C98A—H98A	119.8	C51C—C55C—H55E	111.4
C98A—C99A—C94A	120.1 (3)	C54C—C55C—H55E	111.4
C98A—C99A—H99A	120.0	C51C—C55C—H55F	111.4
C94A—C99A—H99A	120.0	C54C—C55C—H55F	111.4
C92A—N01A—C01A	120.6 (2)	H55E—C55C—H55F	109.2
C92A—N01A—C05A	127.5 (2)	C52C—N61C—C61C	121.2 (2)
C01A—N01A—C05A	111.5 (2)	C52C—N61C—H61E	119.4
N01A—C01A—C03A	101.6 (2)	C61C—N61C—H61E	119.4
N01A—C01A—C02A	113.0 (2)	N61C—C61C—C62C	110.47 (19)
C03A—C01A—C02A	110.3 (2)	N61C—C61C—C63C	112.0 (2)
N01A—C01A—H01A	110.5	C62C—C61C—C63C	108.5 (2)
C03A—C01A—H01A	110.5	N61C—C61C—H61F	108.6
C02A—C01A—H01A	110.5	C62C—C61C—H61F	108.6
O02A—C02A—N11A	124.2 (2)	C63C—C61C—H61F	108.6
O02A—C02A—C01A	118.9 (2)	O62C—C62C—N71C	123.1 (2)
N11A—C02A—C01A	116.9 (2)	O62C—C62C—C61C	121.1 (2)
C04A—C03A—C01A	102.8 (2)	N71C—C62C—C61C	115.7 (2)
C04A—C03A—H03A	111.2	C64C—C63C—C65C	110.4 (2)
C01A—C03A—H03A	111.2	C64C—C63C—C61C	111.6 (2)
C04A—C03A—H03B	111.2	C65C—C63C—C61C	108.7 (2)
C01A—C03A—H03B	111.2	C64C—C63C—H63C	108.7
H03A—C03A—H03B	109.1	C65C—C63C—H63C	108.7
C03A—C04A—C05A	104.0 (3)	C61C—C63C—H63C	108.7
C03A—C04A—H04A	110.9	C63C—C64C—H64G	109.5
C05A—C04A—H04A	111.0	C63C—C64C—H64H	109.5
C03A—C04A—H04B	110.9	H64G—C64C—H64H	109.5
C05A—C04A—H04B	110.9	C63C—C64C—H64I	109.5
H04A—C04A—H04B	109.0	H64G—C64C—H64I	109.5
N01A—C05A—C04A	103.5 (2)	H64H—C64C—H64I	109.5
N01A—C05A—H05A	111.1	C63C—C65C—H65G	109.5
C04A—C05A—H05A	111.1	C63C—C65C—H65H	109.5
N01A—C05A—H05B	111.1	H65G—C65C—H65H	109.5
C04A—C05A—H05B	111.1	C63C—C65C—H65I	109.5
H05A—C05A—H05B	109.0	H65G—C65C—H65I	109.5
C02B—N11B—C11B	122.4 (2)	H65H—C65C—H65I	109.5
C02B—N11B—H11C	118.8	C62C—N71C—C71C	121.0 (2)
C11B—N11B—H11C	118.8	C62C—N71C—H71E	119.5
N11B—C11B—C12B	108.0 (2)	C71C—N71C—H71E	119.5
N11B—C11B—C13B	109.77 (19)	N71C—C71C—C73C	110.5 (2)
C12B—C11B—C13B	112.4 (2)	N71C—C71C—C72C	107.2 (2)
N11B—C11B—H11D	108.9	C73C—C71C—C72C	111.7 (2)
C12B—C11B—H11D	108.9	N71C—C71C—H71F	109.1
C13B—C11B—H11D	108.9	C73C—C71C—H71F	109.1
O12B—C12B—N21B	122.3 (2)	C72C—C71C—H71F	109.1
O12B—C12B—C11B	122.1 (2)	O72C—C72C—N81C	123.2 (3)
N21B—C12B—C11B	115.5 (2)	O72C—C72C—C71C	121.6 (2)
C14B—C13B—C11B	111.2 (2)	N81C—C72C—C71C	115.2 (2)
C14B—C13B—C15B	110.9 (2)	C71C—C73C—C74C	114.9 (2)
C11B—C13B—C15B	110.0 (2)	C71C—C73C—H73E	108.5
C14B—C13B—H13B	108.2	C74C—C73C—H73E	108.5
C11B—C13B—H13B	108.2	C71C—C73C—H73F	108.5
C15B—C13B—H13B	108.2	C74C—C73C—H73F	108.5
C13B—C14B—H14D	109.5	H73E—C73C—H73F	107.5
C13B—C14B—H14E	109.5	C75C—C74C—C76C	109.9 (3)
H14D—C14B—H14E	109.5	C75C—C74C—C73C	111.9 (3)
C13B—C14B—H14F	109.5	C76C—C74C—C73C	109.7 (2)
H14D—C14B—H14F	109.5	C75C—C74C—H74C	108.4
H14E—C14B—H14F	109.5	C76C—C74C—H74C	108.4
C13B—C15B—H15D	109.5	C73C—C74C—H74C	108.4
C13B—C15B—H15E	109.5	C74C—C75C—H75G	109.5
H15D—C15B—H15E	109.5	C74C—C75C—H75H	109.5
C13B—C15B—H15F	109.5	H75G—C75C—H75H	109.5
H15D—C15B—H15F	109.5	C74C—C75C—H75I	109.5
H15E—C15B—H15F	109.5	H75G—C75C—H75I	109.5
C12B—N21B—C21B	123.2 (2)	H75H—C75C—H75I	109.5
C12B—N21B—H21C	118.4	C74C—C76C—H76G	109.5
C21B—N21B—H21C	118.4	C74C—C76C—H76H	109.5
N21B—C21B—C22B	108.3 (2)	H76G—C76C—H76H	109.5
N21B—C21B—C23B	109.7 (2)	C74C—C76C—H76I	109.5
C22B—C21B—C23B	111.0 (2)	H76G—C76C—H76I	109.5
N21B—C21B—H21D	109.3	H76H—C76C—H76I	109.5
C22B—C21B—H21D	109.3	C72C—N81C—C81C	123.1 (2)
C23B—C21B—H21D	109.3	C72C—N81C—H81E	118.5
O22B—C22B—N31B	124.7 (2)	C81C—N81C—H81E	118.5
O22B—C22B—C21B	120.0 (2)	N81C—C81C—C83C	110.0 (2)
N31B—C22B—C21B	115.3 (2)	N81C—C81C—C82C	113.3 (2)
C21B—C23B—C24B	115.0 (2)	C83C—C81C—C82C	109.9 (3)
C21B—C23B—H23C	108.5	N81C—C81C—H81F	107.8
C24B—C23B—H23C	108.5	C83C—C81C—H81F	107.8
C21B—C23B—H23D	108.5	C82C—C81C—H81F	107.8
C24B—C23B—H23D	108.5	O82C—C82C—N91C	123.7 (3)
H23C—C23B—H23D	107.5	O82C—C82C—C81C	120.7 (2)
C25B—C24B—C26B	111.0 (3)	N91C—C82C—C81C	115.7 (2)
C25B—C24B—C23B	112.9 (2)	C81C—C83C—C84C	115.0 (3)
C26B—C24B—C23B	108.9 (3)	C81C—C83C—H83E	108.5
C25B—C24B—H24B	108.0	C84C—C83C—H83E	108.5
C26B—C24B—H24B	108.0	C81C—C83C—H83F	108.5
C23B—C24B—H24B	108.0	C84C—C83C—H83F	108.5
C24B—C25B—H25D	109.5	H83E—C83C—H83F	107.5
C24B—C25B—H25E	109.5	C85C—C84C—C86C	110.1 (3)
H25D—C25B—H25E	109.5	C85C—C84C—C83C	111.7 (3)
C24B—C25B—H25F	109.5	C86C—C84C—C83C	109.2 (4)
H25D—C25B—H25F	109.5	C85C—C84C—H84C	108.6
H25E—C25B—H25F	109.5	C86C—C84C—H84C	108.6
C24B—C26B—H26D	109.5	C83C—C84C—H84C	108.6
C24B—C26B—H26E	109.5	C84C—C85C—H85J	109.5
H26D—C26B—H26E	109.5	C84C—C85C—H85K	109.5
C24B—C26B—H26F	109.5	H85J—C85C—H85K	109.5
H26D—C26B—H26F	109.5	C84C—C85C—H85L	109.5
H26E—C26B—H26F	109.5	H85J—C85C—H85L	109.5
C22B—N31B—C31B	124.2 (2)	H85K—C85C—H85L	109.5
C22B—N31B—H31C	117.9	C84C—C86C—H86J	109.5
C31B—N31B—H31C	117.9	C84C—C86C—H86K	109.5
N31B—C31B—C32B	107.42 (19)	H86J—C86C—H86K	109.5
N31B—C31B—C33B	111.40 (19)	C84C—C86C—H86L	109.5
C32B—C31B—C33B	110.6 (2)	H86J—C86C—H86L	109.5
N31B—C31B—H31D	109.1	H86K—C86C—H86L	109.5
C32B—C31B—H31D	109.1	C82C—N91C—C91C	124.0 (2)
C33B—C31B—H31D	109.1	C82C—N91C—H91E	118.0
O32B—C32B—N41B	122.1 (2)	C91C—N91C—H91E	118.0
O32B—C32B—C31B	121.9 (2)	N91C—C91C—C93C	111.5 (2)
N41B—C32B—C31B	116.0 (2)	N91C—C91C—C92C	104.6 (2)
C34B—C33B—C31B	114.8 (2)	C93C—C91C—C92C	112.3 (2)
C34B—C33B—H33C	108.6	N91C—C91C—H91F	109.5
C31B—C33B—H33C	108.6	C93C—C91C—H91F	109.5
C34B—C33B—H33D	108.6	C92C—C91C—H91F	109.5
C31B—C33B—H33D	108.6	O92C—C92C—N01C	122.3 (2)
H33C—C33B—H33D	107.5	O92C—C92C—C91C	121.0 (2)
C35B—C34B—C33B	112.5 (2)	N01C—C92C—C91C	116.3 (2)
C35B—C34B—C36B	109.8 (2)	C94C—C93C—C91C	110.7 (2)
C33B—C34B—C36B	110.1 (2)	C94C—C93C—H93E	109.5
C35B—C34B—H34B	108.1	C91C—C93C—H93E	109.5
C33B—C34B—H34B	108.1	C94C—C93C—H93F	109.5
C36B—C34B—H34B	108.1	C91C—C93C—H93F	109.5
C34B—C35B—H35D	109.5	H93E—C93C—H93F	108.1
C34B—C35B—H35E	109.5	C99C—C94C—C95C	118.6 (3)
H35D—C35B—H35E	109.5	C99C—C94C—C93C	119.9 (3)
C34B—C35B—H35F	109.5	C95C—C94C—C93C	121.5 (3)
H35D—C35B—H35F	109.5	C96C—C95C—C94C	120.7 (3)
H35E—C35B—H35F	109.5	C96C—C95C—H95C	119.7
C34B—C36B—H36D	109.5	C94C—C95C—H95C	119.7
C34B—C36B—H36E	109.5	C97C—C96C—C95C	120.4 (4)
H36D—C36B—H36E	109.5	C97C—C96C—H96C	119.8
C34B—C36B—H36F	109.5	C95C—C96C—H96C	119.8
H36D—C36B—H36F	109.5	C96C—C97C—C98C	119.6 (3)
H36E—C36B—H36F	109.5	C96C—C97C—H97C	120.2
C32B—N41B—C41B	119.5 (2)	C98C—C97C—H97C	120.2
C32B—N41B—H41C	120.3	C99C—C98C—C97C	120.4 (4)
C41B—N41B—H41C	120.3	C99C—C98C—H98C	119.8
N41B—C41B—C43B	109.6 (2)	C97C—C98C—H98C	119.8
N41B—C41B—C42B	108.79 (19)	C94C—C99C—C98C	120.3 (4)
C43B—C41B—C42B	112.3 (2)	C94C—C99C—H99C	119.9
N41B—C41B—H41D	108.7	C98C—C99C—H99C	119.9
C43B—C41B—H41D	108.7	C92C—N01C—C01C	120.7 (2)
C42B—C41B—H41D	108.7	C92C—N01C—C05C	125.3 (2)
O42B—C42B—N51B	122.6 (2)	C01C—N01C—C05C	112.3 (2)
O42B—C42B—C41B	121.3 (2)	N01C—C01C—C02C	115.1 (2)
N51B—C42B—C41B	116.1 (2)	N01C—C01C—C03C	102.4 (2)
C44B—C43B—C41B	111.0 (2)	C02C—C01C—C03C	110.1 (2)
C44B—C43B—H43C	109.4	N01C—C01C—H01C	109.6
C41B—C43B—H43C	109.4	C02C—C01C—H01C	109.6
C44B—C43B—H43D	109.4	C03C—C01C—H01C	109.6
C41B—C43B—H43D	109.4	O02C—C02C—N11C	123.6 (2)
H43C—C43B—H43D	108.0	O02C—C02C—C01C	119.3 (2)
C49B—C44B—C45B	118.5 (3)	N11C—C02C—C01C	117.1 (2)
C49B—C44B—C43B	118.9 (3)	C04C—C03C—C01C	103.1 (2)
C45B—C44B—C43B	122.5 (2)	C04C—C03C—H03E	111.2
C46B—C45B—C44B	120.4 (3)	C01C—C03C—H03E	111.2
C46B—C45B—H45B	119.8	C04C—C03C—H03F	111.1
C44B—C45B—H45B	119.8	C01C—C03C—H03F	111.1
C47B—C46B—C45B	121.0 (3)	H03E—C03C—H03F	109.1
C47B—C46B—H46B	119.5	C05C—C04C—C03C	103.7 (2)
C45B—C46B—H46B	119.5	C05C—C04C—H04E	111.0
C46B—C47B—C48B	119.4 (3)	C03C—C04C—H04E	111.0
C46B—C47B—H47B	120.3	C05C—C04C—H04F	111.0
C48B—C47B—H47B	120.3	C03C—C04C—H04F	111.0
C49B—C48B—C47B	120.2 (3)	H04E—C04C—H04F	109.0
C49B—C48B—H48B	119.9	N01C—C05C—C04C	102.7 (2)
C47B—C48B—H48B	119.9	N01C—C05C—H05E	111.2
C48B—C49B—C44B	120.4 (3)	C04C—C05C—H05E	111.2
C48B—C49B—H49B	119.8	N01C—C05C—H05F	111.2
C44B—C49B—H49B	119.8	C04C—C05C—H05F	111.2
C42B—N51B—C51B	122.9 (2)	H05E—C05C—H05F	109.2
C02A—N11A—C11A—C12A	−97.6 (3)	C63B—C61B—C62B—O62B	60.5 (3)
C02A—N11A—C11A—C13A	143.2 (2)	N61B—C61B—C62B—N71B	119.2 (2)
N11A—C11A—C12A—O12A	−47.7 (3)	C63B—C61B—C62B—N71B	−118.6 (2)
C13A—C11A—C12A—O12A	71.3 (3)	N61B—C61B—C63B—C64B	−53.7 (3)
N11A—C11A—C12A—N21A	134.9 (2)	C62B—C61B—C63B—C64B	−174.2 (2)
C13A—C11A—C12A—N21A	−106.0 (3)	N61B—C61B—C63B—C65B	−176.5 (2)
N11A—C11A—C13A—C14A	172.6 (3)	C62B—C61B—C63B—C65B	62.9 (3)
C12A—C11A—C13A—C14A	51.1 (3)	O62B—C62B—N71B—C71B	−2.2 (4)
N11A—C11A—C13A—C15A	−65.3 (3)	C61B—C62B—N71B—C71B	176.8 (2)
C12A—C11A—C13A—C15A	173.1 (3)	C62B—N71B—C71B—C72B	−101.7 (3)
O12A—C12A—N21A—C21A	−10.5 (4)	C62B—N71B—C71B—C73B	137.8 (2)
C11A—C12A—N21A—C21A	166.8 (2)	N71B—C71B—C72B—O72B	−58.7 (3)
C12A—N21A—C21A—C23A	150.8 (2)	C73B—C71B—C72B—O72B	63.0 (3)
C12A—N21A—C21A—C22A	−88.8 (3)	N71B—C71B—C72B—N81B	121.3 (2)
N21A—C21A—C22A—O22A	−58.1 (3)	C73B—C71B—C72B—N81B	−117.0 (2)
C23A—C21A—C22A—O22A	62.1 (3)	N71B—C71B—C73B—C74B	−173.5 (2)
N21A—C21A—C22A—N31A	120.4 (2)	C72B—C71B—C73B—C74B	66.2 (3)
C23A—C21A—C22A—N31A	−119.5 (2)	C71B—C73B—C74B—C75B	76.5 (3)
N21A—C21A—C23A—C24A	−65.1 (3)	C71B—C73B—C74B—C76B	−158.8 (2)
C22A—C21A—C23A—C24A	176.1 (2)	O72B—C72B—N81B—C81B	−0.8 (4)
C21A—C23A—C24A—C26A	−66.2 (3)	C71B—C72B—N81B—C81B	179.2 (2)
C21A—C23A—C24A—C25A	170.6 (2)	C72B—N81B—C81B—C83B	121.5 (2)
O22A—C22A—N31A—C31A	−2.1 (4)	C72B—N81B—C81B—C82B	−118.4 (2)
C21A—C22A—N31A—C31A	179.4 (2)	N81B—C81B—C82B—O82B	−87.2 (3)
C22A—N31A—C31A—C32A	−130.1 (2)	C83B—C81B—C82B—O82B	32.6 (3)
C22A—N31A—C31A—C33A	109.8 (3)	N81B—C81B—C82B—N91B	89.7 (2)
N31A—C31A—C32A—O32A	−63.8 (3)	C83B—C81B—C82B—N91B	−150.5 (2)
C33A—C31A—C32A—O32A	57.2 (3)	N81B—C81B—C83B—C84B	−61.1 (3)
N31A—C31A—C32A—N41A	115.4 (2)	C82B—C81B—C83B—C84B	−179.4 (2)
C33A—C31A—C32A—N41A	−123.6 (2)	C81B—C83B—C84B—C85Ba	−55.3 (4)
N31A—C31A—C33A—C34A	174.7 (2)	C81B—C83B—C84B—C86'b	139.6 (7)
C32A—C31A—C33A—C34A	56.7 (3)	C81B—C83B—C84B—C85'b	−94.7 (5)
C31A—C33A—C34A—C35A	56.6 (3)	C81B—C83B—C84B—C86Ba	−179.8 (3)
C31A—C33A—C34A—C36A	−177.9 (3)	O82B—C82B—N91B—C91B	9.2 (3)
O32A—C32A—N41A—C41A	6.6 (4)	C81B—C82B—N91B—C91B	−167.7 (2)
C31A—C32A—N41A—C41A	−172.6 (2)	C82B—N91B—C91B—C92B	56.0 (3)
C32A—N41A—C41A—C43A	174.4 (2)	C82B—N91B—C91B—C93B	174.4 (2)
C32A—N41A—C41A—C42A	53.9 (3)	N91B—C91B—C92B—O92B	46.8 (3)
N41A—C41A—C42A—O42A	49.0 (3)	C93B—C91B—C92B—O92B	−70.9 (3)
C43A—C41A—C42A—O42A	−70.6 (3)	N91B—C91B—C92B—N01B	−132.7 (2)
N41A—C41A—C42A—N51A	−130.8 (2)	C93B—C91B—C92B—N01B	109.6 (2)
C43A—C41A—C42A—N51A	109.5 (3)	N91B—C91B—C93B—C94B	178.9 (2)
N41A—C41A—C43A—C44A	173.4 (2)	C92B—C91B—C93B—C94B	−63.6 (3)
C42A—C41A—C43A—C44A	−68.5 (3)	C91B—C93B—C94B—C99B	−96.2 (3)
C41A—C43A—C44A—C49A	84.2 (3)	C91B—C93B—C94B—C95B	80.8 (3)
C41A—C43A—C44A—C45A	−90.6 (3)	C99B—C94B—C95B—C96B	−0.2 (4)
C49A—C44A—C45A—C46A	−0.4 (4)	C93B—C94B—C95B—C96B	−177.2 (2)
C43A—C44A—C45A—C46A	174.5 (3)	C94B—C95B—C96B—C97B	−0.2 (4)
C44A—C45A—C46A—C47A	−1.1 (5)	C95B—C96B—C97B—C98B	0.6 (4)
C45A—C46A—C47A—C48A	1.8 (5)	C96B—C97B—C98B—C99B	−0.7 (5)
C46A—C47A—C48A—C49A	−0.8 (5)	C97B—C98B—C99B—C94B	0.4 (5)
C45A—C44A—C49A—C48A	1.3 (4)	C95B—C94B—C99B—C98B	0.1 (4)
C43A—C44A—C49A—C48A	−173.6 (3)	C93B—C94B—C99B—C98B	177.1 (3)
C47A—C48A—C49A—C44A	−0.7 (5)	O92B—C92B—N01B—C01B	3.3 (3)
O42A—C42A—N51A—C55A	173.2 (2)	C91B—C92B—N01B—C01B	−177.2 (2)
C41A—C42A—N51A—C55A	−6.9 (4)	O92B—C92B—N01B—C05B	174.0 (2)
O42A—C42A—N51A—C51A	2.4 (4)	C91B—C92B—N01B—C05B	−6.5 (4)
C41A—C42A—N51A—C51A	−177.7 (2)	C92B—N01B—C01B—C02B	−83.8 (3)
C42A—N51A—C51A—C53A	144.6 (2)	C05B—N01B—C01B—C02B	104.2 (2)
C55A—N51A—C51A—C53A	−27.4 (3)	C92B—N01B—C01B—C03B	156.5 (2)
C42A—N51A—C51A—C52A	−96.1 (3)	C05B—N01B—C01B—C03B	−15.6 (3)
C55A—N51A—C51A—C52A	91.8 (3)	C11B—N11B—C02B—O02B	−0.7 (4)
N51A—C51A—C52A—O52A	−171.0 (3)	C11B—N11B—C02B—C01B	−178.6 (2)
C53A—C51A—C52A—O52A	−56.6 (4)	N01B—C01B—C02B—O02B	179.2 (2)
N51A—C51A—C52A—N61A	7.3 (4)	C03B—C01B—C02B—O02B	−66.0 (3)
C53A—C51A—C52A—N61A	121.7 (3)	N01B—C01B—C02B—N11B	−2.8 (3)
N51A—C51A—C53A—C54A	39.0 (3)	C03B—C01B—C02B—N11B	112.0 (3)
C52A—C51A—C53A—C54A	−83.0 (3)	N01B—C01B—C03B—C04B	32.8 (2)
C51A—C53A—C54A—C55A	−37.3 (3)	C02B—C01B—C03B—C04B	−88.0 (2)
C42A—N51A—C55A—C54A	−167.3 (2)	C01B—C03B—C04B—C05B	−38.5 (2)
C51A—N51A—C55A—C54A	4.3 (3)	C92B—N01B—C05B—C04B	−179.2 (2)
C53A—C54A—C55A—N51A	20.7 (3)	C01B—N01B—C05B—C04B	−8.1 (3)
O52A—C52A—N61A—C61A	0.7 (4)	C03B—C04B—C05B—N01B	28.6 (2)
C51A—C52A—N61A—C61A	−177.6 (2)	C02C—N11C—C11C—C12C	−137.9 (2)
C52A—N61A—C61A—C62A	−112.0 (3)	C02C—N11C—C11C—C13C	100.1 (3)
C52A—N61A—C61A—C63A	122.0 (3)	N11C—C11C—C12C—O12C	−22.0 (3)
N61A—C61A—C62A—O62A	−11.2 (3)	C13C—C11C—C12C—O12C	101.4 (3)
C63A—C61A—C62A—O62A	115.1 (3)	N11C—C11C—C12C—N21C	160.4 (2)
N61A—C61A—C62A—N71A	167.0 (2)	C13C—C11C—C12C—N21C	−76.2 (3)
C63A—C61A—C62A—N71A	−66.8 (3)	N11C—C11C—C13C—C14C	−64.9 (3)
N61A—C61A—C63A—C64A	56.4 (3)	C12C—C11C—C13C—C14C	173.4 (2)
C62A—C61A—C63A—C64A	−69.2 (3)	N11C—C11C—C13C—C15C	59.9 (3)
N61A—C61A—C63A—C65A	−69.1 (3)	C12C—C11C—C13C—C15C	−61.7 (3)
C62A—C61A—C63A—C65A	165.3 (2)	O12C—C12C—N21C—C21C	−0.9 (4)
O62A—C62A—N71A—C71A	0.5 (4)	C11C—C12C—N21C—C21C	176.7 (2)
C61A—C62A—N71A—C71A	−177.6 (2)	C12C—N21C—C21C—C22C	−117.2 (3)
C62A—N71A—C71A—C73A	119.2 (3)	C12C—N21C—C21C—C23C	123.2 (3)
C62A—N71A—C71A—C72A	−120.8 (2)	N21C—C21C—C22C—O22C	−56.9 (3)
N71A—C71A—C72A—O72A	−64.1 (3)	C23C—C21C—C22C—O22C	60.5 (3)
C73A—C71A—C72A—O72A	54.6 (3)	N21C—C21C—C22C—N31C	121.6 (2)
N71A—C71A—C72A—N81A	113.5 (2)	C23C—C21C—C22C—N31C	−121.0 (3)
C73A—C71A—C72A—N81A	−127.7 (2)	N21C—C21C—C23C—C24'b	−97.6 (5)
N71A—C71A—C73A—C74A	176.6 (2)	C22C—C21C—C23C—C24'b	145.0 (5)
C72A—C71A—C73A—C74A	59.0 (3)	N21C—C21C—C23C—C24Ca	−173.2 (3)
C71A—C73A—C74A—C76A	58.3 (3)	C22C—C21C—C23C—C24Ca	69.4 (4)
C71A—C73A—C74A—C75A	−177.7 (3)	C21C—C23C—C24Ca—C25Ca	63.2 (5)
O72A—C72A—N81A—C81A	4.9 (4)	C21C—C23C—C24Ca—C26Ca	−173.0 (4)
C71A—C72A—N81A—C81A	−172.6 (2)	C21C—C23C—C24'b—C25'b	−59.1 (11)
C72A—N81A—C81A—C83A	116.4 (3)	C21C—C23C—C24'b—C26'b	168.2 (6)
C72A—N81A—C81A—C82A	−122.9 (2)	O22C—C22C—N31C—C31C	−3.8 (4)
N81A—C81A—C82A—O82A	−74.6 (3)	C21C—C22C—N31C—C31C	177.7 (2)
C83A—C81A—C82A—O82A	46.9 (3)	C22C—N31C—C31C—C32C	−113.9 (3)
N81A—C81A—C82A—N91A	104.3 (2)	C22C—N31C—C31C—C33C	124.3 (3)
C83A—C81A—C82A—N91A	−134.2 (2)	N31C—C31C—C32C—O32C	−71.0 (3)
N81A—C81A—C83A—C84A	−52.7 (3)	C33C—C31C—C32C—O32C	51.7 (3)
C82A—C81A—C83A—C84A	−171.6 (2)	N31C—C31C—C32C—N41C	106.5 (2)
C81A—C83A—C84A—C86A	−178.7 (3)	C33C—C31C—C32C—N41C	−130.7 (3)
C81A—C83A—C84A—C85A	−55.5 (3)	N31C—C31C—C33C—C34C	−95.9 (3)
O82A—C82A—N91A—C91A	8.7 (4)	C32C—C31C—C33C—C34C	145.6 (3)
C81A—C82A—N91A—C91A	−170.2 (2)	C31C—C33C—C34C—C35C	59.9 (4)
C82A—N91A—C91A—C93A	−173.9 (2)	C31C—C33C—C34C—C36C	−173.1 (3)
C82A—N91A—C91A—C92A	65.8 (3)	O32C—C32C—N41C—C41C	9.2 (4)
N91A—C91A—C92A—O92A	49.9 (3)	C31C—C32C—N41C—C41C	−168.3 (2)
C93A—C91A—C92A—O92A	−68.5 (3)	C32C—N41C—C41C—C43C	−179.6 (2)
N91A—C91A—C92A—N01A	−126.0 (2)	C32C—N41C—C41C—C42C	59.5 (3)
C93A—C91A—C92A—N01A	115.5 (3)	N41C—C41C—C42C—O42C	46.5 (3)
N91A—C91A—C93A—C94A	175.8 (2)	C43C—C41C—C42C—O42C	−75.0 (3)
C92A—C91A—C93A—C94A	−67.1 (3)	N41C—C41C—C42C—N51C	−133.1 (2)
C91A—C93A—C94A—C95A	116.1 (3)	C43C—C41C—C42C—N51C	105.5 (3)
C91A—C93A—C94A—C99A	−66.8 (3)	N41C—C41C—C43C—C44C	174.0 (2)
C99A—C94A—C95A—C96A	0.9 (5)	C42C—C41C—C43C—C44C	−67.0 (3)
C93A—C94A—C95A—C96A	178.1 (3)	C41C—C43C—C44C—C49C	90.4 (3)
C94A—C95A—C96A—C97A	0.1 (6)	C41C—C43C—C44C—C45C	−83.7 (3)
C95A—C96A—C97A—C98A	−0.7 (6)	C49C—C44C—C45C—C46C	−1.7 (4)
C96A—C97A—C98A—C99A	0.4 (5)	C43C—C44C—C45C—C46C	172.5 (3)
C97A—C98A—C99A—C94A	0.5 (4)	C44C—C45C—C46C—C47C	0.1 (5)
C95A—C94A—C99A—C98A	−1.2 (4)	C45C—C46C—C47C—C48C	1.3 (5)
C93A—C94A—C99A—C98A	−178.4 (2)	C46C—C47C—C48C—C49C	−0.9 (5)
O92A—C92A—N01A—C01A	−0.4 (4)	C45C—C44C—C49C—C48C	2.1 (4)
C91A—C92A—N01A—C01A	175.5 (2)	C43C—C44C—C49C—C48C	−172.1 (3)
O92A—C92A—N01A—C05A	170.9 (3)	C47C—C48C—C49C—C44C	−0.8 (5)
C91A—C92A—N01A—C05A	−13.2 (4)	O42C—C42C—N51C—C51C	−0.4 (4)
C92A—N01A—C01A—C03A	145.7 (2)	C41C—C42C—N51C—C51C	179.1 (2)
C05A—N01A—C01A—C03A	−26.9 (3)	O42C—C42C—N51C—C53C	174.1 (3)
C92A—N01A—C01A—C02A	−96.1 (3)	C41C—C42C—N51C—C53C	−6.4 (4)
C05A—N01A—C01A—C02A	91.3 (3)	C42C—N51C—C51C—C55C	153.2 (2)
C11A—N11A—C02A—O02A	5.4 (4)	C53C—N51C—C51C—C55C	−22.2 (3)
C11A—N11A—C02A—C01A	−171.3 (2)	C42C—N51C—C51C—C52C	−87.7 (3)
N01A—C01A—C02A—O02A	−172.1 (2)	C53C—N51C—C51C—C52C	97.0 (2)
C03A—C01A—C02A—O02A	−59.1 (3)	N51C—C51C—C52C—O52C	−176.6 (2)
N01A—C01A—C02A—N11A	4.7 (3)	C55C—C51C—C52C—O52C	−62.2 (3)
C03A—C01A—C02A—N11A	117.7 (3)	N51C—C51C—C52C—N61C	0.7 (3)
N01A—C01A—C03A—C04A	39.2 (3)	C55C—C51C—C52C—N61C	115.1 (3)
C02A—C01A—C03A—C04A	−80.8 (3)	C42C—N51C—C53C—C54C	−177.3 (3)
C01A—C03A—C04A—C05A	−38.0 (3)	C51C—N51C—C53C—C54C	−2.4 (3)
C92A—N01A—C05A—C04A	−168.4 (3)	N51C—C53C—C54C—C55C	26.3 (3)
C01A—N01A—C05A—C04A	3.6 (3)	N51C—C51C—C55C—C54C	37.5 (3)
C03A—C04A—C05A—N01A	21.5 (3)	C52C—C51C—C55C—C54C	−82.9 (3)
C02B—N11B—C11B—C12B	−89.6 (3)	C53C—C54C—C55C—C51C	−39.8 (3)
C02B—N11B—C11B—C13B	147.5 (2)	O52C—C52C—N61C—C61C	4.4 (4)
N11B—C11B—C12B—O12B	−64.8 (3)	C51C—C52C—N61C—C61C	−172.8 (2)
C13B—C11B—C12B—O12B	56.5 (3)	C52C—N61C—C61C—C62C	−90.1 (3)
N11B—C11B—C12B—N21B	114.9 (2)	C52C—N61C—C61C—C63C	148.8 (2)
C13B—C11B—C12B—N21B	−123.9 (2)	N61C—C61C—C62C—O62C	−63.8 (3)
N11B—C11B—C13B—C14B	170.6 (2)	C63C—C61C—C62C—O62C	59.4 (3)
C12B—C11B—C13B—C14B	50.4 (3)	N61C—C61C—C62C—N71C	117.6 (2)
N11B—C11B—C13B—C15B	−66.1 (3)	C63C—C61C—C62C—N71C	−119.3 (2)
C12B—C11B—C13B—C15B	173.66 (19)	N61C—C61C—C63C—C64C	−53.6 (3)
O12B—C12B—N21B—C21B	1.8 (4)	C62C—C61C—C63C—C64C	−175.8 (2)
C11B—C12B—N21B—C21B	−177.8 (2)	N61C—C61C—C63C—C65C	−175.6 (2)
C12B—N21B—C21B—C22B	−104.4 (3)	C62C—C61C—C63C—C65C	62.2 (3)
C12B—N21B—C21B—C23B	134.4 (2)	O62C—C62C—N71C—C71C	−6.5 (4)
N21B—C21B—C22B—O22B	−65.7 (3)	C61C—C62C—N71C—C71C	172.2 (2)
C23B—C21B—C22B—O22B	54.7 (3)	C62C—N71C—C71C—C73C	152.5 (2)
N21B—C21B—C22B—N31B	113.5 (2)	C62C—N71C—C71C—C72C	−85.5 (3)
C23B—C21B—C22B—N31B	−126.0 (2)	N71C—C71C—C72C—O72C	−68.7 (3)
N21B—C21B—C23B—C24B	179.9 (2)	C73C—C71C—C72C—O72C	52.5 (3)
C22B—C21B—C23B—C24B	60.3 (3)	N71C—C71C—C72C—N81C	110.2 (2)
C21B—C23B—C24B—C25B	62.8 (3)	C73C—C71C—C72C—N81C	−128.6 (2)
C21B—C23B—C24B—C26B	−173.5 (2)	N71C—C71C—C73C—C74C	−178.3 (2)
O22B—C22B—N31B—C31B	0.8 (4)	C72C—C71C—C73C—C74C	62.4 (3)
C21B—C22B—N31B—C31B	−178.4 (2)	C71C—C73C—C74C—C75C	62.7 (3)
C22B—N31B—C31B—C32B	−115.2 (2)	C71C—C73C—C74C—C76C	−175.1 (3)
C22B—N31B—C31B—C33B	123.6 (2)	O72C—C72C—N81C—C81C	1.4 (4)
N31B—C31B—C32B—O32B	−81.8 (3)	C71C—C72C—N81C—C81C	−177.4 (2)
C33B—C31B—C32B—O32B	40.0 (3)	C72C—N81C—C81C—C83C	143.0 (3)
N31B—C31B—C32B—N41B	97.1 (2)	C72C—N81C—C81C—C82C	−93.4 (3)
C33B—C31B—C32B—N41B	−141.1 (2)	N81C—C81C—C82C—O82C	−177.4 (3)
N31B—C31B—C33B—C34B	−56.0 (3)	C83C—C81C—C82C—O82C	−53.8 (4)
C32B—C31B—C33B—C34B	−175.4 (2)	N81C—C81C—C82C—N91C	2.5 (4)
C31B—C33B—C34B—C35B	−53.3 (3)	C83C—C81C—C82C—N91C	126.1 (3)
C31B—C33B—C34B—C36B	−176.1 (2)	N81C—C81C—C83C—C84C	−65.9 (3)
O32B—C32B—N41B—C41B	1.9 (3)	C82C—C81C—C83C—C84C	168.6 (2)
C31B—C32B—N41B—C41B	−177.0 (2)	C81C—C83C—C84C—C85C	−67.7 (4)
C32B—N41B—C41B—C43B	−171.4 (2)	C81C—C83C—C84C—C86C	170.3 (3)
C32B—N41B—C41B—C42B	65.5 (3)	O82C—C82C—N91C—C91C	−5.7 (5)
N41B—C41B—C42B—O42B	54.6 (3)	C81C—C82C—N91C—C91C	174.4 (2)
C43B—C41B—C42B—O42B	−66.9 (3)	C82C—N91C—C91C—C93C	−106.7 (3)
N41B—C41B—C42B—N51B	−123.6 (2)	C82C—N91C—C91C—C92C	131.7 (3)
C43B—C41B—C42B—N51B	114.9 (2)	N91C—C91C—C92C—O92C	87.0 (3)
N41B—C41B—C43B—C44B	76.0 (3)	C93C—C91C—C92C—O92C	−34.1 (3)
C42B—C41B—C43B—C44B	−162.9 (2)	N91C—C91C—C92C—N01C	−86.8 (3)
C41B—C43B—C44B—C49B	100.0 (3)	C93C—C91C—C92C—N01C	152.1 (2)
C41B—C43B—C44B—C45B	−77.7 (3)	N91C—C91C—C93C—C94C	69.3 (3)
C49B—C44B—C45B—C46B	−2.1 (4)	C92C—C91C—C93C—C94C	−173.7 (2)
C43B—C44B—C45B—C46B	175.6 (3)	C91C—C93C—C94C—C99C	94.4 (3)
C44B—C45B—C46B—C47B	0.6 (5)	C91C—C93C—C94C—C95C	−82.6 (3)
C45B—C46B—C47B—C48B	1.9 (5)	C99C—C94C—C95C—C96C	1.2 (5)
C46B—C47B—C48B—C49B	−2.9 (5)	C93C—C94C—C95C—C96C	178.2 (3)
C47B—C48B—C49B—C44B	1.4 (5)	C94C—C95C—C96C—C97C	−0.1 (5)
C45B—C44B—C49B—C48B	1.1 (4)	C95C—C96C—C97C—C98C	−0.7 (5)
C43B—C44B—C49B—C48B	−176.6 (3)	C96C—C97C—C98C—C99C	0.3 (6)
O42B—C42B—N51B—C51B	−2.8 (4)	C95C—C94C—C99C—C98C	−1.5 (5)
C41B—C42B—N51B—C51B	175.3 (2)	C93C—C94C—C99C—C98C	−178.6 (3)
O42B—C42B—N51B—C55B	176.6 (2)	C97C—C98C—C99C—C94C	0.8 (6)
C41B—C42B—N51B—C55B	−5.2 (3)	O92C—C92C—N01C—C01C	7.0 (4)
C42B—N51B—C51B—C53B	149.1 (2)	C91C—C92C—N01C—C01C	−179.2 (2)
C55B—N51B—C51B—C53B	−30.4 (2)	O92C—C92C—N01C—C05C	171.4 (3)
C42B—N51B—C51B—C52B	−93.8 (3)	C91C—C92C—N01C—C05C	−14.8 (4)
C55B—N51B—C51B—C52B	86.7 (3)	C92C—N01C—C01C—C02C	−88.9 (3)
N51B—C51B—C52B—O52B	−166.4 (2)	C05C—N01C—C01C—C02C	104.9 (3)
C53B—C51B—C52B—O52B	−53.2 (3)	C92C—N01C—C01C—C03C	151.6 (2)
N51B—C51B—C52B—N61B	11.7 (3)	C05C—N01C—C01C—C03C	−14.6 (3)
C53B—C51B—C52B—N61B	124.9 (2)	C11C—N11C—C02C—O02C	2.1 (4)
N51B—C51B—C53B—C54B	40.2 (2)	C11C—N11C—C02C—C01C	−175.1 (2)
C52B—C51B—C53B—C54B	−80.1 (2)	N01C—C01C—C02C—O02C	174.7 (2)
C51B—C53B—C54B—C55B	−35.8 (2)	C03C—C01C—C02C—O02C	−70.2 (3)
C42B—N51B—C55B—C54B	−171.5 (2)	N01C—C01C—C02C—N11C	−7.9 (3)
C51B—N51B—C55B—C54B	8.0 (3)	C03C—C01C—C02C—N11C	107.2 (3)
C53B—C54B—C55B—N51B	17.9 (3)	N01C—C01C—C03C—C04C	33.4 (3)
O52B—C52B—N61B—C61B	2.4 (4)	C02C—C01C—C03C—C04C	−89.6 (3)
C51B—C52B—N61B—C61B	−175.7 (2)	C01C—C03C—C04C—C05C	−40.5 (3)
C52B—N61B—C61B—C62B	−109.8 (3)	C92C—N01C—C05C—C04C	−175.6 (2)
C52B—N61B—C61B—C63B	129.6 (2)	C01C—N01C—C05C—C04C	−10.1 (3)
N61B—C61B—C62B—O62B	−61.7 (3)	C03C—C04C—C05C—N01C	30.9 (3)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N11A—H11A···O82A	0.88	2.18	3.014 (3)	158
N31A—H31A···O62A	0.88	2.12	2.983 (3)	167
N61A—H61A···O32A	0.88	2.16	3.009 (3)	163
N81A—H81A···O12A	0.88	1.93	2.806 (3)	173
N11B—H11C···O82B	0.88	2.19	2.997 (3)	152
N31B—H31C···O62B	0.88	1.94	2.808 (3)	168
N61B—H61C···O32B	0.88	2.08	2.905 (3)	155
N81B—H81C···O12B	0.88	1.96	2.829 (3)	168
N11C—H11E···N01C	0.88	2.35	2.774 (3)	109
N31C—H31E···O62C	0.88	2.02	2.878 (3)	166
N61C—H61E···O32C	0.88	2.13	2.960 (3)	158
N81C—H81E···O12C	0.88	2.09	2.922 (3)	158
N21A—H21A···O52C^i	0.88	2.04	2.853 (3)	154
N71A—H71A···O02B	0.88	1.98	2.849 (3)	170
N71B—H71C···O22C	0.88	1.99	2.845 (3)	163
N21C—H21E···O52B	0.88	2.12	2.991 (3)	168
O3W—H32W···O72C	1.05	1.82	2.821 (4)	158
N71C—H71E···O22A^ii	0.88	2.04	2.871 (3)	156
N41A—H41A···O3W^i	0.88	2.02	2.837 (3)	155
N91A—H91A···O2W	0.88	2.12	2.858 (3)	141
N41B—H41C···O1D	0.88	2.04	2.901 (3)	168
N91B—H91C···O1W	0.88	2.05	2.895 (3)	160
O1D—H1D···O22B	0.94	1.81	2.743 (3)	174
O1E—H1E···O92A	0.93	1.80	2.722 (3)	170
O1F—H1F···O42A	1.09	1.73	2.784 (3)	160
O1G—H1G···O52A	0.99	1.85	2.830 (4)	174
O1W—H11W···O72B	0.96	1.96	2.862 (3)	156
O1W—H12W···O02C^iii	0.84	2.04	2.854 (3)	162
O2W—H22W···O72A	0.99	1.84	2.793 (3)	161
O2W—H21W···O1E	0.96	1.86	2.818 (3)	171
O3W—H32W···O72C	1.05	1.82	2.821 (4)	158
O3W—H31W···O1F^ii	1.09	1.82	2.846 (4)	155
O4W—H42W···O62A	1.08	2.04	3.037 (5)	153
O4W—H41W···O42A	1.04	1.87	2.909 (5)	171
O5W—H51W···O82C	0.96	1.85	2.807 (6)	175
O5W—H52W···O42C^iv	0.91	2.05	2.963 (7)	179

Symmetry codes: (i) x, y, z−1; (ii) x, y, z+1; (iii) x, y+1, z; (iv) x−1, y−1, z.