A helical structure with Z′ = 10

The structure of N′′-cyano-N,N-diisopropylguanidine, a push–pull nitrile that includes the H₂N—C=N—CN fragment, has been determined. Although the number of molecules in the asymmetric unit is exceptionally high (Z′ = 10), there were no special crystallographic difficulties associated with data collection, structure solution or structure refinement because the individual molecules are small (12 non-H atoms) and because there is no important crystallographic pseudosymmetry. A complete set of N—H...N bonds is formed. Pairs of molecules form dimers, which associate to form ribbons that twist into a helix having five dimers per turn. The helices lie parallel to [101] and fit together with close contacts in three different directions perpendicular to that axis. The problems with optimizing so many different intermolecular contacts lead to a loosely packed structure.

Computing details

Data collection: COLLECT (Nonius, 1998); cell refinement: SCALEPACK (Otwinowski & Minor, 1997); data reduction: DENZO-SMN (Otwinowski & Minor, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997b); molecular graphics: XP in Siemens SHELXTL (Sheldrick, 1994); Mercury (Bruno et al., 2002); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997) and local procedures.

Figures

N''-cyano-N,N-diisopropylguanidine

Crystal data

C8H16N4	Dx = 1.124 Mg m^−3
Mr = 168.25	Melting point: 410 K
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 20.247 (2) Å	Cell parameters from 40263 reflections
b = 18.212 (2) Å	θ = 1.0–27.5°
c = 27.665 (3) Å	µ = 0.07 mm^−1
β = 102.94 (1)°	T = 90 K
V = 9942.3 (19) Å^3	Thick plate, colourless
Z = 40	0.40 × 0.30 × 0.20 mm
F(000) = 3680

Data collection

Nonius KappaCCD diffractometer	17510 independent reflections
Radiation source: fine-focus sealed tube	10748 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.073
Detector resolution: 18 pixels mm^-1	θmax = 25.0°, θmin = 1.4°
1.2° ω scans at fixed χ = 55°	h = −24→24
Absorption correction: multi-scan DENZO-SMN (Otwinowski & Minor, 1997)	k = −21→21
Tmin = 0.972, Tmax = 0.986	l = −32→32
60120 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.050	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.131	H atoms treated by a mixture of independent and constrained refinement
S = 1.00	w = 1/[σ^2(Fo^2) + (0.0683P)^2] where P = (Fo^2 + 2Fc^2)/3
17510 reflections	(Δ/σ)max = 0.001
1206 parameters	Δρmax = 0.29 e Å^−3
248 restraints	Δρmin = −0.21 e Å^−3

Special details

Experimental. The crystal-to-detector distance was 55 mm. Each frame was measured for 36 s. The number of scan sets measured was 6; the total number of frames measured was 613.

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

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
C2_1	0.13548 (10)	0.57711 (11)	−0.01170 (8)	0.0266 (5)
C4_1	0.15293 (10)	0.55242 (11)	0.07152 (7)	0.0265 (5)
C7_1	0.06519 (11)	0.47917 (12)	0.09867 (8)	0.0357 (6)
H7_1	0.0607	0.4601	0.1317	0.043*
C8_1	0.06044 (12)	0.41192 (12)	0.06514 (8)	0.0424 (6)
H8A_1	0.0633	0.4274	0.0317	0.064*
H8B_1	0.0172	0.3869	0.0636	0.064*
H8C_1	0.0978	0.3783	0.0786	0.064*
C9_1	0.00725 (11)	0.53305 (12)	0.08249 (8)	0.0416 (6)
H9A_1	0.0119	0.5733	0.1065	0.062*
H9B_1	−0.0360	0.5078	0.0807	0.062*
H9C_1	0.0084	0.5529	0.0498	0.062*
C10_1	0.17461 (11)	0.51137 (11)	0.15918 (7)	0.0321 (5)
H10_1	0.2200	0.5329	0.1589	0.038*
C11_1	0.18605 (12)	0.43231 (12)	0.17671 (8)	0.0428 (6)
H11A_1	0.1432	0.4112	0.1810	0.064*
H11B_1	0.2194	0.4310	0.2084	0.064*
H11C_1	0.2030	0.4037	0.1520	0.064*
C12_1	0.14385 (12)	0.55725 (12)	0.19436 (8)	0.0424 (6)
H12A_1	0.1390	0.6081	0.1826	0.064*
H12B_1	0.1735	0.5557	0.2276	0.064*
H12C_1	0.0992	0.5375	0.1956	0.064*
N1_1	0.14906 (9)	0.59932 (9)	−0.04778 (6)	0.0312 (4)
N3_1	0.11443 (8)	0.54757 (9)	0.02546 (6)	0.0287 (4)
N5_1	0.21050 (9)	0.59165 (9)	0.08126 (6)	0.0294 (4)
H5A_1	0.2214 (9)	0.6197 (9)	0.0583 (5)	0.035*
H5B_1	0.2310 (9)	0.6030 (10)	0.1121 (4)	0.035*
N6_1	0.13289 (8)	0.51539 (9)	0.10763 (6)	0.0304 (4)
C2_2	0.24745 (10)	0.76075 (12)	0.01083 (7)	0.0273 (5)
C4_2	0.16867 (10)	0.82511 (11)	−0.04629 (7)	0.0253 (5)
C7_2	0.16033 (11)	0.95824 (11)	−0.03148 (8)	0.0323 (5)
H7_2	0.1305	0.9979	−0.0495	0.039*
C8_2	0.23269 (10)	0.98551 (12)	−0.02652 (9)	0.0440 (6)
H8A_2	0.2641	0.9525	−0.0046	0.066*
H8B_2	0.2369	1.0351	−0.0125	0.066*
H8C_2	0.2436	0.9864	−0.0593	0.066*
C9_2	0.14108 (11)	0.95052 (11)	0.01854 (8)	0.0363 (6)
H9A_2	0.0939	0.9343	0.0133	0.055*
H9B_2	0.1463	0.9980	0.0356	0.055*
H9C_2	0.1707	0.9143	0.0388	0.055*
C10_2	0.09371 (10)	0.90034 (11)	−0.11054 (7)	0.0284 (5)
H10_2	0.0928	0.8532	−0.1292	0.034*
C11_2	0.11458 (11)	0.96074 (12)	−0.14229 (8)	0.0432 (6)
H11A_2	0.1133	1.0083	−0.1260	0.065*
H11B_2	0.0832	0.9614	−0.1749	0.065*
H11C_2	0.1607	0.9513	−0.1464	0.065*
C12_2	0.02287 (10)	0.91280 (11)	−0.10234 (8)	0.0320 (5)
H12A_2	0.0096	0.8708	−0.0844	0.048*
H12B_2	−0.0091	0.9180	−0.1345	0.048*
H12C_2	0.0224	0.9576	−0.0828	0.048*
N1_2	0.27679 (8)	0.70916 (10)	0.02940 (6)	0.0313 (4)
N3_2	0.22061 (8)	0.82364 (9)	−0.00659 (6)	0.0317 (4)
N5_2	0.14252 (9)	0.76379 (9)	−0.06994 (6)	0.0287 (4)
H5A_2	0.1560 (8)	0.7200 (7)	−0.0571 (6)	0.034*
H5B_2	0.1042 (6)	0.7629 (9)	−0.0928 (6)	0.034*
N6_2	0.14370 (8)	0.89136 (9)	−0.06271 (6)	0.0265 (4)
C2_3	0.28730 (10)	0.67959 (13)	0.20656 (8)	0.0336 (5)
C4_3	0.31202 (11)	0.73451 (13)	0.28274 (8)	0.0358 (6)
C7_3	0.21763 (10)	0.80138 (12)	0.30513 (8)	0.0324 (5)
H7_3	0.2122	0.8279	0.3356	0.039*
C8_3	0.16604 (11)	0.73950 (12)	0.29749 (8)	0.0403 (6)
H8A_3	0.1653	0.7151	0.2658	0.060*
H8B_3	0.1210	0.7596	0.2972	0.060*
H8C_3	0.1785	0.7039	0.3246	0.060*
C9_3	0.20258 (12)	0.85762 (13)	0.26336 (8)	0.0468 (6)
H9A_3	0.2374	0.8959	0.2695	0.070*
H9B_3	0.1581	0.8798	0.2620	0.070*
H9C_3	0.2025	0.8333	0.2318	0.070*
C10_3	0.3319 (3)	0.8029 (4)	0.3637 (2)	0.0291 (16)	0.598 (7)
H10_3	0.3802	0.7921	0.3632	0.035*	0.598 (7)
C11_3	0.3128 (5)	0.7540 (3)	0.4030 (3)	0.0433 (19)	0.598 (7)
H11A_3	0.3394	0.7681	0.4358	0.065*	0.598 (7)
H11B_3	0.3223	0.7027	0.3964	0.065*	0.598 (7)
H11C_3	0.2645	0.7598	0.4022	0.065*	0.598 (7)
C12_3	0.3277 (2)	0.8834 (2)	0.37670 (15)	0.0395 (14)	0.598 (7)
H12A_3	0.3641	0.8952	0.4054	0.059*	0.598 (7)
H12B_3	0.2838	0.8933	0.3847	0.059*	0.598 (7)
H12C_3	0.3325	0.9136	0.3484	0.059*	0.598 (7)
C10'_3	0.3336 (6)	0.7803 (5)	0.3669 (4)	0.024 (3)*	0.402 (7)
H10'_3	0.3672	0.7392	0.3717	0.029*	0.402 (7)
C11'_3	0.2972 (6)	0.7803 (6)	0.4092 (4)	0.039 (3)	0.402 (7)
H11D_3	0.3305	0.7841	0.4408	0.058*	0.402 (7)
H11E_3	0.2715	0.7346	0.4085	0.058*	0.402 (7)
H11F_3	0.2661	0.8222	0.4055	0.058*	0.402 (7)
C12'_3	0.3694 (4)	0.8518 (4)	0.3622 (2)	0.040 (2)	0.402 (7)
H12D_3	0.3363	0.8919	0.3561	0.060*	0.402 (7)
H12E_3	0.3921	0.8485	0.3345	0.060*	0.402 (7)
H12F_3	0.4032	0.8614	0.3929	0.060*	0.402 (7)
N1_3	0.29688 (9)	0.64009 (11)	0.17602 (7)	0.0366 (5)
N3_3	0.27046 (9)	0.72491 (12)	0.23819 (6)	0.0465 (5)
N5_3	0.37447 (9)	0.70558 (10)	0.29361 (6)	0.0332 (5)
H5A_3	0.3885 (9)	0.6777 (10)	0.2720 (5)	0.040*
H5B_3	0.4019 (8)	0.7099 (10)	0.3230 (4)	0.040*
N6_3	0.28871 (8)	0.77546 (11)	0.31569 (6)	0.0417 (5)
C2_4	0.47177 (10)	0.62551 (11)	0.20452 (8)	0.0233 (5)
C4_4	0.45895 (10)	0.66201 (10)	0.12270 (7)	0.0214 (5)
C7_4	0.56375 (10)	0.70683 (11)	0.10172 (7)	0.0293 (5)
H7_4	0.5742	0.7281	0.0710	0.035*
C8_4	0.61097 (10)	0.64154 (12)	0.11535 (8)	0.0372 (6)
H8A_4	0.6058	0.6210	0.1471	0.056*
H8B_4	0.6579	0.6575	0.1183	0.056*
H8C_4	0.5996	0.6040	0.0895	0.056*
C9_4	0.57773 (11)	0.76773 (11)	0.14032 (8)	0.0359 (6)
H9A_4	0.5487	0.8100	0.1284	0.054*
H9B_4	0.6254	0.7825	0.1459	0.054*
H9C_4	0.5681	0.7499	0.1715	0.054*
C10_4	0.45607 (10)	0.69495 (11)	0.03568 (7)	0.0292 (5)
H10_4	0.4077	0.6803	0.0324	0.035*
C11_4	0.48661 (11)	0.64332 (12)	0.00358 (7)	0.0359 (6)
H11A_4	0.5350	0.6542	0.0077	0.054*
H11B_4	0.4636	0.6499	−0.0313	0.054*
H11C_4	0.4810	0.5925	0.0136	0.054*
C12_4	0.45678 (12)	0.77441 (12)	0.01873 (8)	0.0423 (6)
H12A_4	0.4345	0.8055	0.0393	0.064*
H12B_4	0.4325	0.7783	−0.0161	0.064*
H12C_4	0.5037	0.7906	0.0221	0.064*
N1_4	0.45609 (9)	0.60476 (9)	0.24008 (6)	0.0324 (4)
N3_4	0.49740 (8)	0.64837 (9)	0.16798 (6)	0.0249 (4)
N5_4	0.39193 (8)	0.64926 (9)	0.11135 (6)	0.0260 (4)
H5A_4	0.3721 (8)	0.6388 (10)	0.1361 (5)	0.031*
H5B_4	0.3653 (8)	0.6684 (10)	0.0849 (4)	0.031*
N6_4	0.49079 (8)	0.68679 (9)	0.08841 (6)	0.0240 (4)
C2_5	0.52701 (10)	0.75033 (12)	0.38778 (7)	0.0263 (5)
C4_5	0.60550 (10)	0.82705 (11)	0.43480 (7)	0.0227 (5)
C7_5	0.60432 (11)	0.95508 (11)	0.40476 (7)	0.0329 (5)
H7_5	0.6304	1.0002	0.4180	0.040*
C8_5	0.53002 (11)	0.97386 (12)	0.40111 (8)	0.0402 (6)
H8A_5	0.5017	0.9319	0.3874	0.060*
H8B_5	0.5176	1.0165	0.3794	0.060*
H8C_5	0.5230	0.9853	0.4342	0.060*
C9_5	0.62118 (12)	0.94007 (12)	0.35473 (8)	0.0433 (6)
H9A_5	0.6693	0.9273	0.3597	0.065*
H9B_5	0.6117	0.9840	0.3339	0.065*
H9C_5	0.5934	0.8992	0.3384	0.065*
C10_5	0.68213 (10)	0.91723 (11)	0.48603 (7)	0.0272 (5)
H10_5	0.6859	0.8766	0.5108	0.033*
C11_5	0.66388 (11)	0.98712 (11)	0.51067 (8)	0.0385 (6)
H11A_5	0.6665	1.0294	0.4892	0.058*
H11B_5	0.6957	0.9939	0.5427	0.058*
H11C_5	0.6177	0.9829	0.5159	0.058*
C12_5	0.75012 (11)	0.92383 (12)	0.47205 (8)	0.0390 (6)
H12A_5	0.7641	0.8755	0.4624	0.059*
H12B_5	0.7840	0.9422	0.5005	0.059*
H12C_5	0.7462	0.9580	0.4442	0.059*
N1_5	0.49538 (9)	0.69677 (10)	0.37780 (6)	0.0324 (4)
N3_5	0.55643 (8)	0.81453 (9)	0.39443 (6)	0.0287 (4)
N5_5	0.63021 (8)	0.77340 (9)	0.46721 (6)	0.0242 (4)
H5A_5	0.6173 (8)	0.7280 (6)	0.4587 (6)	0.029*
H5B_5	0.6676 (6)	0.7783 (9)	0.4902 (6)	0.029*
N6_5	0.62848 (8)	0.89629 (8)	0.44217 (6)	0.0260 (4)
C2_6	0.62884 (10)	0.56257 (11)	0.42943 (8)	0.0260 (5)
C4_6	0.59602 (10)	0.50824 (11)	0.35278 (7)	0.0242 (5)
C7_6	0.65934 (10)	0.39747 (11)	0.33786 (8)	0.0319 (5)
H7_6	0.6567	0.3651	0.3083	0.038*
C8_6	0.65047 (12)	0.34697 (12)	0.37965 (8)	0.0443 (6)
H8A_6	0.6578	0.3748	0.4107	0.066*
H8B_6	0.6834	0.3068	0.3831	0.066*
H8C_6	0.6045	0.3267	0.3721	0.066*
C9_6	0.72915 (11)	0.43310 (12)	0.34748 (8)	0.0407 (6)
H9A_6	0.7316	0.4662	0.3200	0.061*
H9B_6	0.7639	0.3949	0.3501	0.061*
H9C_6	0.7368	0.4611	0.3785	0.061*
C10_6	0.55817 (10)	0.44196 (11)	0.27346 (7)	0.0302 (5)
H10_6	0.5185	0.4755	0.2714	0.036*
C11_6	0.53068 (11)	0.36407 (12)	0.26549 (8)	0.0422 (6)
H11A_6	0.5676	0.3304	0.2632	0.063*
H11B_6	0.4957	0.3619	0.2347	0.063*
H11C_6	0.5111	0.3498	0.2934	0.063*
C12_6	0.59404 (12)	0.46528 (15)	0.23344 (8)	0.0558 (7)
H12A_6	0.6079	0.5168	0.2385	0.084*
H12B_6	0.5633	0.4597	0.2008	0.084*
H12C_6	0.6342	0.4345	0.2351	0.084*
N1_6	0.62696 (9)	0.60595 (9)	0.45988 (6)	0.0313 (4)
N3_6	0.63542 (8)	0.50928 (9)	0.39886 (6)	0.0284 (4)
N5_6	0.55069 (9)	0.56151 (9)	0.33658 (6)	0.0307 (4)
H5A_6	0.5441 (10)	0.5971 (8)	0.3564 (5)	0.037*
H5B_6	0.5257 (9)	0.5639 (10)	0.3058 (4)	0.037*
N6_6	0.60290 (8)	0.45131 (9)	0.32343 (6)	0.0265 (4)
C2_7	0.81516 (11)	0.74873 (10)	0.55024 (7)	0.0242 (5)
C4_7	0.92420 (10)	0.72434 (11)	0.59335 (7)	0.0248 (5)
C7_7	1.00234 (10)	0.68995 (11)	0.54068 (7)	0.0281 (5)
H7_7	1.0502	0.6721	0.5479	0.034*
C8_7	1.00006 (11)	0.75528 (11)	0.50594 (8)	0.0366 (6)
H8A_7	0.9530	0.7715	0.4943	0.055*
H8B_7	1.0185	0.7408	0.4775	0.055*
H8C_7	1.0272	0.7956	0.5237	0.055*
C9_7	0.95919 (11)	0.62545 (11)	0.51666 (8)	0.0353 (6)
H9A_7	0.9621	0.5855	0.5408	0.053*
H9B_7	0.9758	0.6082	0.4880	0.053*
H9C_7	0.9119	0.6412	0.5058	0.053*
C10_7	1.04398 (10)	0.69945 (11)	0.63368 (7)	0.0291 (5)
H10_7	1.0286	0.7206	0.6627	0.035*
C11_7	1.10715 (10)	0.74174 (12)	0.62845 (8)	0.0389 (6)
H11A_7	1.1272	0.7180	0.6034	0.058*
H11B_7	1.1401	0.7421	0.6604	0.058*
H11C_7	1.0946	0.7923	0.6183	0.058*
C12_7	1.05844 (11)	0.61839 (11)	0.64431 (8)	0.0353 (6)
H12A_7	1.0169	0.5937	0.6482	0.053*
H12B_7	1.0936	0.6131	0.6749	0.053*
H12C_7	1.0742	0.5961	0.6167	0.053*
N1_7	0.75681 (9)	0.75707 (9)	0.54408 (6)	0.0276 (4)
N3_7	0.87968 (8)	0.74084 (9)	0.55121 (6)	0.0292 (4)
N5_7	0.90799 (9)	0.72347 (10)	0.63746 (6)	0.0304 (4)
H5A_7	0.8669 (5)	0.7357 (10)	0.6400 (7)	0.037*
H5B_7	0.9341 (7)	0.7031 (10)	0.6637 (5)	0.037*
N6_7	0.98815 (8)	0.70948 (9)	0.58943 (6)	0.0266 (4)
C2_8	0.75116 (10)	0.67905 (13)	0.66047 (7)	0.0244 (5)
C4_8	0.68144 (10)	0.59438 (11)	0.61261 (7)	0.0248 (5)
C7_8	0.64501 (11)	0.49334 (11)	0.66054 (8)	0.0327 (5)
H7_8	0.6104	0.4536	0.6516	0.039*
C8_8	0.62133 (11)	0.54085 (12)	0.69830 (8)	0.0390 (6)
H8A_8	0.6567	0.5765	0.7122	0.058*
H8B_8	0.6120	0.5098	0.7250	0.058*
H8C_8	0.5799	0.5669	0.6822	0.058*
C9_8	0.71150 (11)	0.45453 (12)	0.68197 (9)	0.0447 (6)
H9A_8	0.7224	0.4211	0.6571	0.067*
H9B_8	0.7073	0.4264	0.7113	0.067*
H9C_8	0.7477	0.4910	0.6913	0.067*
C10_8	0.59729 (12)	0.50593 (12)	0.56822 (8)	0.0391 (6)
H10_8	0.6081	0.5319	0.5391	0.047*
C11_8	0.52547 (11)	0.52707 (14)	0.57061 (8)	0.0496 (7)
H11A_8	0.5157	0.5087	0.6016	0.074*
H11B_8	0.4934	0.5055	0.5423	0.074*
H11C_8	0.5210	0.5807	0.5695	0.074*
C12_8	0.60388 (14)	0.42398 (13)	0.55987 (10)	0.0595 (8)
H12A_8	0.6518	0.4113	0.5637	0.089*
H12B_8	0.5789	0.4112	0.5263	0.089*
H12C_8	0.5851	0.3966	0.5842	0.089*
N1_8	0.77675 (8)	0.73633 (10)	0.67010 (6)	0.0281 (4)
N3_8	0.72390 (8)	0.61351 (9)	0.65536 (6)	0.0269 (4)
N5_8	0.67406 (9)	0.63542 (9)	0.57164 (6)	0.0271 (4)
H5A_8	0.7031 (8)	0.6721 (8)	0.5716 (6)	0.033*
H5B_8	0.6527 (8)	0.6202 (9)	0.5419 (4)	0.033*
N6_8	0.64616 (8)	0.53179 (9)	0.61314 (6)	0.0278 (4)
C2_9	0.99350 (10)	0.60902 (12)	0.75516 (7)	0.0268 (5)
C4_9	1.07245 (10)	0.54018 (11)	0.80878 (7)	0.0265 (5)
C7_9	1.09675 (12)	0.41757 (11)	0.77839 (8)	0.0368 (6)
H7_9	1.1305	0.3785	0.7920	0.044*
C8_9	1.11167 (12)	0.43990 (13)	0.72854 (8)	0.0451 (7)
H8A_9	1.0777	0.4755	0.7121	0.068*
H8B_9	1.1100	0.3964	0.7075	0.068*
H8C_9	1.1568	0.4621	0.7341	0.068*
C9_9	1.02774 (12)	0.38228 (12)	0.77334 (9)	0.0464 (7)
H9A_9	1.0208	0.3698	0.8063	0.070*
H9B_9	1.0253	0.3376	0.7533	0.070*
H9C_9	0.9925	0.4167	0.7571	0.070*
C10_9	1.16913 (11)	0.46892 (11)	0.85750 (7)	0.0331 (6)
H10_9	1.1745	0.5149	0.8778	0.040*
C11_9	1.23360 (13)	0.45775 (18)	0.83870 (10)	0.0726 (9)
H11A_9	1.2325	0.4093	0.8231	0.109*
H11B_9	1.2731	0.4609	0.8666	0.109*
H11C_9	1.2367	0.4959	0.8143	0.109*
C12_9	1.15969 (13)	0.40624 (13)	0.89044 (8)	0.0522 (7)
H12A_9	1.1210	0.4164	0.9053	0.078*
H12B_9	1.2007	0.4003	0.9167	0.078*
H12C_9	1.1511	0.3610	0.8708	0.078*
N1_9	0.96414 (9)	0.66199 (10)	0.73996 (6)	0.0338 (5)
N3_9	1.02486 (9)	0.54625 (9)	0.76658 (6)	0.0310 (4)
N5_9	1.08386 (9)	0.59417 (9)	0.84286 (6)	0.0264 (4)
H5A_9	1.0572 (8)	0.6330 (7)	0.8382 (6)	0.032*
H5B_9	1.1078 (8)	0.5876 (9)	0.8731 (4)	0.032*
N6_9	1.10946 (8)	0.47833 (9)	0.81540 (6)	0.0287 (4)
C2_10	0.95273 (11)	0.74509 (10)	0.85765 (7)	0.0227 (5)
C4_10	0.84165 (10)	0.76261 (10)	0.81876 (7)	0.0215 (5)
C7_10	0.76771 (10)	0.81353 (12)	0.87033 (7)	0.0317 (5)
H7_10	0.7192	0.8296	0.8628	0.038*
C8_10	0.80840 (11)	0.88172 (12)	0.88878 (8)	0.0412 (6)
H8A_10	0.8561	0.8684	0.9012	0.062*
H8B_10	0.7908	0.9041	0.9156	0.062*
H8C_10	0.8046	0.9169	0.8615	0.062*
C9_10	0.77314 (12)	0.75482 (13)	0.91009 (8)	0.0453 (6)
H9A_10	0.7448	0.7127	0.8966	0.068*
H9B_10	0.7577	0.7749	0.9385	0.068*
H9C_10	0.8204	0.7389	0.9208	0.068*
C10_10	0.71980 (10)	0.78147 (12)	0.78069 (7)	0.0314 (5)
H10_10	0.7352	0.7602	0.7517	0.038*
C11_10	0.69195 (12)	0.85727 (13)	0.76577 (9)	0.0483 (7)
H11A_10	0.6745	0.8788	0.7929	0.072*
H11B_10	0.6552	0.8536	0.7360	0.072*
H11C_10	0.7281	0.8884	0.7587	0.072*
C12_10	0.66540 (12)	0.73116 (13)	0.79175 (9)	0.0536 (7)
H12A_10	0.6845	0.6821	0.8001	0.080*
H12B_10	0.6279	0.7280	0.7625	0.080*
H12C_10	0.6487	0.7508	0.8198	0.080*
N1_10	1.00977 (9)	0.73215 (9)	0.85955 (6)	0.0288 (4)
N3_10	0.89057 (8)	0.76100 (9)	0.86040 (6)	0.0252 (4)
N5_10	0.85365 (8)	0.74362 (9)	0.77486 (6)	0.0245 (4)
H5A_10	0.8932 (6)	0.7233 (9)	0.7740 (6)	0.029*
H5B_10	0.8251 (7)	0.7473 (10)	0.7457 (4)	0.029*
N6_10	0.77979 (8)	0.78493 (9)	0.82283 (6)	0.0261 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C2_1	0.0271 (12)	0.0212 (12)	0.0260 (13)	−0.0008 (9)	−0.0056 (10)	−0.0018 (10)
C4_1	0.0292 (13)	0.0233 (12)	0.0248 (12)	−0.0016 (10)	0.0010 (10)	−0.0002 (9)
C7_1	0.0389 (14)	0.0380 (14)	0.0272 (12)	−0.0149 (11)	0.0009 (11)	0.0047 (10)
C8_1	0.0517 (16)	0.0350 (14)	0.0356 (14)	−0.0174 (12)	−0.0005 (12)	0.0026 (11)
C9_1	0.0351 (14)	0.0466 (15)	0.0393 (14)	−0.0126 (12)	0.0004 (11)	0.0026 (11)
C10_1	0.0364 (13)	0.0336 (13)	0.0220 (12)	−0.0055 (11)	−0.0022 (10)	0.0052 (10)
C11_1	0.0490 (16)	0.0369 (14)	0.0373 (14)	0.0006 (12)	−0.0013 (12)	0.0122 (11)
C12_1	0.0516 (16)	0.0439 (15)	0.0268 (13)	0.0018 (12)	−0.0013 (12)	0.0008 (11)
N1_1	0.0343 (11)	0.0313 (11)	0.0241 (10)	−0.0026 (8)	−0.0017 (9)	−0.0008 (8)
N3_1	0.0314 (11)	0.0292 (10)	0.0219 (10)	−0.0056 (8)	−0.0016 (8)	0.0038 (8)
N5_1	0.0339 (11)	0.0326 (11)	0.0191 (10)	−0.0099 (9)	0.0003 (9)	0.0018 (8)
N6_1	0.0324 (11)	0.0328 (10)	0.0221 (10)	−0.0104 (9)	−0.0023 (8)	0.0043 (8)
C2_2	0.0233 (12)	0.0340 (14)	0.0214 (11)	−0.0081 (11)	−0.0019 (9)	−0.0005 (10)
C4_2	0.0222 (12)	0.0274 (13)	0.0248 (12)	−0.0023 (10)	0.0019 (9)	0.0031 (10)
C7_2	0.0321 (13)	0.0252 (12)	0.0352 (13)	−0.0043 (10)	−0.0015 (11)	0.0019 (10)
C8_2	0.0359 (14)	0.0370 (14)	0.0544 (16)	−0.0115 (11)	0.0004 (12)	0.0031 (12)
C9_2	0.0381 (14)	0.0304 (13)	0.0354 (13)	−0.0034 (11)	−0.0025 (11)	−0.0041 (10)
C10_2	0.0286 (13)	0.0320 (13)	0.0217 (11)	0.0013 (10)	−0.0005 (9)	0.0035 (9)
C11_2	0.0411 (15)	0.0515 (16)	0.0351 (14)	0.0007 (12)	0.0049 (11)	0.0145 (12)
C12_2	0.0299 (13)	0.0328 (13)	0.0294 (12)	0.0005 (10)	−0.0015 (10)	0.0001 (10)
N1_2	0.0280 (11)	0.0328 (11)	0.0285 (10)	−0.0015 (9)	−0.0034 (8)	0.0063 (8)
N3_2	0.0311 (11)	0.0258 (10)	0.0308 (10)	0.0015 (8)	−0.0088 (9)	0.0042 (8)
N5_2	0.0247 (10)	0.0264 (10)	0.0291 (10)	−0.0002 (9)	−0.0063 (8)	0.0030 (8)
N6_2	0.0270 (10)	0.0228 (10)	0.0253 (10)	−0.0014 (8)	−0.0035 (8)	0.0008 (8)
C2_3	0.0197 (12)	0.0572 (16)	0.0217 (12)	−0.0030 (11)	−0.0002 (10)	−0.0018 (12)
C4_3	0.0226 (13)	0.0621 (16)	0.0222 (12)	0.0012 (12)	0.0041 (10)	−0.0030 (11)
C7_3	0.0242 (12)	0.0483 (14)	0.0230 (12)	0.0054 (11)	0.0013 (9)	−0.0036 (10)
C8_3	0.0296 (13)	0.0524 (16)	0.0373 (14)	0.0024 (12)	0.0038 (11)	−0.0055 (11)
C9_3	0.0476 (16)	0.0578 (16)	0.0289 (13)	−0.0066 (13)	−0.0044 (12)	0.0021 (12)
C10_3	0.024 (3)	0.042 (4)	0.018 (2)	0.008 (4)	−0.0026 (16)	−0.001 (3)
C11_3	0.057 (5)	0.043 (4)	0.025 (4)	0.002 (3)	−0.001 (3)	−0.003 (3)
C12_3	0.044 (3)	0.040 (3)	0.030 (2)	−0.002 (2)	−0.001 (2)	−0.0092 (19)
C11'_3	0.034 (5)	0.066 (8)	0.017 (4)	0.007 (5)	0.009 (3)	−0.004 (5)
C12'_3	0.042 (5)	0.040 (4)	0.032 (4)	−0.013 (4)	−0.006 (3)	0.003 (3)
N1_3	0.0273 (11)	0.0558 (13)	0.0263 (11)	−0.0100 (9)	0.0051 (9)	−0.0068 (10)
N3_3	0.0282 (11)	0.0870 (16)	0.0207 (10)	0.0142 (11)	−0.0019 (9)	−0.0146 (10)
N5_3	0.0240 (11)	0.0506 (13)	0.0227 (10)	0.0033 (9)	0.0002 (8)	−0.0036 (9)
N6_3	0.0188 (10)	0.0848 (15)	0.0197 (10)	0.0086 (10)	0.0007 (8)	−0.0131 (10)
C2_4	0.0187 (11)	0.0244 (12)	0.0247 (12)	0.0024 (9)	0.0001 (10)	−0.0014 (10)
C4_4	0.0219 (12)	0.0174 (11)	0.0235 (11)	−0.0002 (9)	0.0022 (9)	−0.0032 (9)
C7_4	0.0215 (12)	0.0416 (14)	0.0235 (12)	−0.0067 (10)	0.0026 (9)	0.0049 (10)
C8_4	0.0263 (13)	0.0524 (15)	0.0316 (13)	0.0037 (11)	0.0033 (10)	−0.0002 (11)
C9_4	0.0346 (13)	0.0376 (14)	0.0323 (13)	−0.0114 (11)	0.0008 (11)	0.0028 (10)
C10_4	0.0260 (12)	0.0406 (14)	0.0188 (11)	−0.0044 (10)	0.0004 (9)	0.0018 (10)
C11_4	0.0422 (14)	0.0434 (14)	0.0219 (12)	−0.0114 (11)	0.0067 (10)	−0.0035 (10)
C12_4	0.0515 (16)	0.0441 (15)	0.0269 (13)	0.0070 (12)	−0.0009 (11)	0.0087 (11)
N1_4	0.0331 (11)	0.0393 (11)	0.0237 (10)	0.0023 (9)	0.0043 (9)	0.0045 (9)
N3_4	0.0242 (10)	0.0317 (10)	0.0173 (9)	−0.0011 (8)	0.0011 (8)	0.0026 (7)
N5_4	0.0235 (10)	0.0316 (11)	0.0220 (10)	0.0003 (8)	0.0031 (8)	0.0071 (8)
N6_4	0.0211 (9)	0.0317 (10)	0.0184 (9)	−0.0013 (8)	0.0027 (7)	0.0030 (7)
C2_5	0.0249 (12)	0.0279 (13)	0.0216 (11)	0.0069 (11)	−0.0041 (9)	−0.0022 (10)
C4_5	0.0218 (11)	0.0245 (12)	0.0208 (11)	0.0023 (9)	0.0029 (9)	0.0013 (9)
C7_5	0.0448 (15)	0.0213 (12)	0.0268 (12)	−0.0013 (10)	−0.0044 (11)	0.0048 (9)
C8_5	0.0482 (15)	0.0289 (13)	0.0361 (14)	0.0045 (11)	−0.0061 (11)	0.0035 (10)
C9_5	0.0601 (17)	0.0357 (14)	0.0292 (13)	−0.0041 (12)	−0.0001 (12)	0.0078 (11)
C10_5	0.0304 (13)	0.0236 (12)	0.0241 (11)	−0.0034 (10)	−0.0013 (10)	−0.0010 (9)
C11_5	0.0472 (15)	0.0318 (13)	0.0312 (13)	−0.0033 (11)	−0.0023 (11)	−0.0050 (10)
C12_5	0.0374 (14)	0.0439 (15)	0.0329 (13)	−0.0082 (11)	0.0018 (11)	0.0011 (11)
N1_5	0.0285 (11)	0.0314 (11)	0.0312 (11)	0.0016 (9)	−0.0061 (8)	−0.0035 (9)
N3_5	0.0336 (11)	0.0218 (10)	0.0246 (10)	−0.0010 (8)	−0.0063 (8)	0.0005 (8)
N5_5	0.0212 (10)	0.0206 (10)	0.0264 (10)	−0.0006 (8)	−0.0043 (8)	0.0005 (8)
N6_5	0.0320 (10)	0.0208 (10)	0.0208 (9)	−0.0020 (8)	−0.0034 (8)	0.0011 (7)
C2_6	0.0259 (12)	0.0258 (12)	0.0215 (12)	0.0018 (10)	−0.0048 (9)	0.0059 (10)
C4_6	0.0241 (12)	0.0258 (12)	0.0210 (11)	−0.0010 (10)	0.0012 (9)	0.0019 (9)
C7_6	0.0354 (13)	0.0301 (13)	0.0259 (12)	0.0091 (11)	−0.0022 (10)	−0.0070 (10)
C8_6	0.0573 (17)	0.0310 (14)	0.0402 (14)	0.0118 (12)	0.0015 (12)	0.0027 (11)
C9_6	0.0326 (14)	0.0503 (15)	0.0354 (14)	0.0054 (12)	−0.0001 (11)	−0.0085 (11)
C10_6	0.0281 (12)	0.0367 (13)	0.0219 (11)	0.0017 (10)	−0.0028 (10)	−0.0073 (10)
C11_6	0.0364 (14)	0.0442 (15)	0.0408 (14)	−0.0002 (12)	−0.0024 (11)	−0.0166 (11)
C12_6	0.0531 (17)	0.087 (2)	0.0238 (13)	−0.0098 (15)	0.0016 (12)	−0.0001 (13)
N1_6	0.0384 (11)	0.0271 (11)	0.0248 (10)	0.0030 (9)	−0.0008 (8)	−0.0011 (8)
N3_6	0.0342 (11)	0.0250 (10)	0.0222 (10)	0.0063 (8)	−0.0020 (8)	−0.0042 (8)
N5_6	0.0361 (11)	0.0327 (11)	0.0193 (10)	0.0084 (9)	−0.0021 (8)	−0.0029 (8)
N6_6	0.0296 (10)	0.0268 (10)	0.0196 (9)	0.0056 (8)	−0.0016 (8)	−0.0033 (8)
C2_7	0.0318 (14)	0.0229 (12)	0.0147 (11)	−0.0004 (10)	−0.0021 (10)	0.0034 (8)
C4_7	0.0233 (12)	0.0271 (12)	0.0229 (12)	−0.0025 (10)	0.0030 (9)	0.0008 (9)
C7_7	0.0251 (12)	0.0344 (13)	0.0254 (12)	0.0016 (10)	0.0070 (9)	−0.0011 (10)
C8_7	0.0370 (13)	0.0418 (14)	0.0333 (13)	0.0023 (11)	0.0128 (11)	0.0054 (11)
C9_7	0.0369 (14)	0.0409 (14)	0.0282 (12)	0.0002 (11)	0.0077 (11)	−0.0035 (10)
C10_7	0.0228 (12)	0.0370 (13)	0.0242 (12)	0.0039 (10)	−0.0016 (9)	−0.0018 (10)
C11_7	0.0304 (13)	0.0404 (14)	0.0407 (14)	−0.0029 (11)	−0.0030 (11)	−0.0013 (11)
C12_7	0.0290 (13)	0.0417 (14)	0.0305 (13)	0.0037 (11)	−0.0034 (10)	0.0039 (10)
N1_7	0.0245 (11)	0.0301 (11)	0.0252 (10)	0.0003 (8)	−0.0009 (8)	0.0046 (8)
N3_7	0.0212 (10)	0.0428 (11)	0.0223 (10)	0.0039 (8)	0.0022 (8)	0.0035 (8)
N5_7	0.0239 (10)	0.0471 (12)	0.0189 (10)	0.0092 (9)	0.0019 (8)	0.0054 (8)
N6_7	0.0210 (10)	0.0370 (11)	0.0191 (9)	0.0031 (8)	−0.0013 (7)	0.0005 (8)
C2_8	0.0219 (12)	0.0385 (15)	0.0121 (10)	0.0061 (11)	0.0021 (9)	0.0012 (10)
C4_8	0.0276 (12)	0.0243 (12)	0.0235 (12)	0.0011 (10)	0.0079 (10)	−0.0016 (9)
C7_8	0.0359 (13)	0.0304 (13)	0.0311 (13)	−0.0047 (11)	0.0062 (11)	0.0097 (10)
C8_8	0.0400 (14)	0.0500 (15)	0.0281 (13)	−0.0016 (12)	0.0100 (11)	0.0084 (11)
C9_8	0.0453 (15)	0.0374 (14)	0.0509 (16)	0.0035 (12)	0.0099 (12)	0.0188 (12)
C10_8	0.0557 (16)	0.0383 (14)	0.0226 (12)	−0.0237 (12)	0.0073 (11)	−0.0025 (10)
C11_8	0.0446 (16)	0.0638 (18)	0.0339 (14)	−0.0168 (13)	−0.0050 (12)	0.0031 (12)
C12_8	0.082 (2)	0.0454 (17)	0.0544 (17)	−0.0240 (15)	0.0227 (15)	−0.0145 (13)
N1_8	0.0281 (10)	0.0335 (11)	0.0216 (10)	−0.0016 (9)	0.0029 (8)	−0.0057 (8)
N3_8	0.0287 (10)	0.0260 (10)	0.0240 (10)	−0.0035 (8)	0.0021 (8)	0.0015 (8)
N5_8	0.0349 (11)	0.0253 (10)	0.0192 (9)	−0.0095 (8)	0.0023 (8)	−0.0014 (8)
N6_8	0.0344 (11)	0.0253 (10)	0.0234 (10)	−0.0070 (8)	0.0063 (8)	0.0018 (8)
C2_9	0.0284 (12)	0.0337 (14)	0.0171 (11)	0.0061 (11)	0.0027 (9)	−0.0038 (10)
C4_9	0.0313 (13)	0.0272 (12)	0.0203 (11)	0.0046 (10)	0.0042 (10)	0.0012 (9)
C7_9	0.0462 (15)	0.0294 (13)	0.0277 (13)	0.0146 (11)	−0.0065 (11)	−0.0086 (10)
C8_9	0.0560 (16)	0.0490 (15)	0.0252 (13)	0.0230 (13)	−0.0019 (12)	−0.0072 (11)
C9_9	0.0557 (17)	0.0297 (14)	0.0448 (15)	0.0072 (12)	−0.0074 (13)	−0.0104 (11)
C10_9	0.0370 (14)	0.0299 (13)	0.0257 (12)	0.0111 (10)	−0.0073 (10)	−0.0020 (10)
C11_9	0.0424 (17)	0.119 (3)	0.0496 (18)	0.0217 (17)	−0.0041 (14)	0.0203 (17)
C12_9	0.0621 (18)	0.0486 (16)	0.0347 (14)	0.0054 (13)	−0.0130 (13)	0.0099 (12)
N1_9	0.0389 (12)	0.0385 (12)	0.0213 (10)	0.0129 (10)	0.0015 (8)	0.0024 (8)
N3_9	0.0354 (11)	0.0302 (11)	0.0225 (10)	0.0130 (9)	−0.0040 (8)	−0.0041 (8)
N5_9	0.0319 (11)	0.0254 (10)	0.0191 (9)	0.0088 (8)	−0.0001 (8)	0.0009 (8)
N6_9	0.0351 (11)	0.0231 (10)	0.0233 (10)	0.0111 (8)	−0.0034 (8)	−0.0030 (7)
C2_10	0.0282 (14)	0.0220 (12)	0.0156 (11)	−0.0021 (10)	0.0000 (9)	−0.0016 (8)
C4_10	0.0237 (12)	0.0207 (11)	0.0196 (11)	−0.0007 (9)	0.0039 (9)	0.0003 (9)
C7_10	0.0262 (12)	0.0467 (14)	0.0229 (12)	0.0063 (11)	0.0070 (10)	−0.0044 (10)
C8_10	0.0417 (15)	0.0442 (15)	0.0346 (14)	0.0050 (12)	0.0018 (11)	−0.0148 (11)
C9_10	0.0423 (15)	0.0664 (17)	0.0281 (13)	0.0018 (13)	0.0097 (11)	0.0081 (12)
C10_10	0.0224 (12)	0.0458 (14)	0.0232 (12)	0.0053 (11)	−0.0011 (9)	−0.0056 (10)
C11_10	0.0410 (15)	0.0548 (17)	0.0405 (15)	−0.0015 (13)	−0.0090 (12)	0.0157 (12)
C12_10	0.0389 (15)	0.0528 (17)	0.0577 (17)	−0.0107 (13)	−0.0132 (13)	0.0062 (13)
N1_10	0.0263 (11)	0.0299 (10)	0.0280 (10)	0.0007 (8)	0.0014 (8)	−0.0044 (8)
N3_10	0.0202 (10)	0.0338 (10)	0.0203 (9)	0.0034 (8)	0.0017 (8)	−0.0004 (8)
N5_10	0.0209 (10)	0.0318 (11)	0.0190 (9)	0.0042 (8)	0.0007 (8)	−0.0016 (8)
N6_10	0.0218 (10)	0.0359 (11)	0.0186 (9)	0.0042 (8)	0.0000 (7)	−0.0035 (8)

Geometric parameters (Å, º)

C2_1—N1_1	1.166 (3)	C12_5—H12A_5	0.9800
C2_1—N3_1	1.313 (3)	C12_5—H12B_5	0.9800
C4_1—N3_1	1.339 (2)	C12_5—H12C_5	0.9800
C4_1—N6_1	1.341 (2)	N5_5—H5A_5	0.883 (9)
C4_1—N5_1	1.342 (2)	N5_5—H5B_5	0.878 (9)
C7_1—N6_1	1.491 (2)	C2_6—N1_6	1.162 (2)
C7_1—C9_1	1.518 (3)	C2_6—N3_6	1.313 (3)
C7_1—C8_1	1.526 (3)	C4_6—N5_6	1.341 (2)
C7_1—H7_1	1.0000	C4_6—N6_6	1.343 (2)
C8_1—H8A_1	0.9800	C4_6—N3_6	1.344 (2)
C8_1—H8B_1	0.9800	C7_6—N6_6	1.491 (2)
C8_1—H8C_1	0.9800	C7_6—C8_6	1.519 (3)
C9_1—H9A_1	0.9800	C7_6—C9_6	1.524 (3)
C9_1—H9B_1	0.9800	C7_6—H7_6	1.0000
C9_1—H9C_1	0.9800	C8_6—H8A_6	0.9800
C10_1—N6_1	1.488 (2)	C8_6—H8B_6	0.9800
C10_1—C12_1	1.518 (3)	C8_6—H8C_6	0.9800
C10_1—C11_1	1.520 (3)	C9_6—H9A_6	0.9800
C10_1—H10_1	1.0000	C9_6—H9B_6	0.9800
C11_1—H11A_1	0.9800	C9_6—H9C_6	0.9800
C11_1—H11B_1	0.9800	C10_6—N6_6	1.483 (2)
C11_1—H11C_1	0.9800	C10_6—C12_6	1.514 (3)
C12_1—H12A_1	0.9800	C10_6—C11_6	1.522 (3)
C12_1—H12B_1	0.9800	C10_6—H10_6	1.0000
C12_1—H12C_1	0.9800	C11_6—H11A_6	0.9800
N5_1—H5A_1	0.881 (9)	C11_6—H11B_6	0.9800
N5_1—H5B_1	0.886 (9)	C11_6—H11C_6	0.9800
C2_2—N1_2	1.167 (2)	C12_6—H12A_6	0.9800
C2_2—N3_2	1.312 (3)	C12_6—H12B_6	0.9800
C4_2—N3_2	1.340 (2)	C12_6—H12C_6	0.9800
C4_2—N5_2	1.342 (2)	N5_6—H5A_6	0.877 (9)
C4_2—N6_2	1.347 (2)	N5_6—H5B_6	0.888 (9)
C7_2—N6_2	1.488 (2)	C2_7—N1_7	1.165 (2)
C7_2—C8_2	1.524 (3)	C2_7—N3_7	1.309 (3)
C7_2—C9_2	1.526 (3)	C4_7—N5_7	1.333 (2)
C7_2—H7_2	1.0000	C4_7—N3_7	1.338 (2)
C8_2—H8A_2	0.9800	C4_7—N6_7	1.351 (2)
C8_2—H8B_2	0.9800	C7_7—N6_7	1.484 (2)
C8_2—H8C_2	0.9800	C7_7—C8_7	1.524 (3)
C9_2—H9A_2	0.9800	C7_7—C9_7	1.525 (3)
C9_2—H9B_2	0.9800	C7_7—H7_7	1.0000
C9_2—H9C_2	0.9800	C8_7—H8A_7	0.9800
C10_2—N6_2	1.484 (2)	C8_7—H8B_7	0.9800
C10_2—C12_2	1.519 (3)	C8_7—H8C_7	0.9800
C10_2—C11_2	1.525 (3)	C9_7—H9A_7	0.9800
C10_2—H10_2	1.0000	C9_7—H9B_7	0.9800
C11_2—H11A_2	0.9800	C9_7—H9C_7	0.9800
C11_2—H11B_2	0.9800	C10_7—N6_7	1.480 (2)
C11_2—H11C_2	0.9800	C10_7—C12_7	1.521 (3)
C12_2—H12A_2	0.9800	C10_7—C11_7	1.527 (3)
C12_2—H12B_2	0.9800	C10_7—H10_7	1.0000
C12_2—H12C_2	0.9800	C11_7—H11A_7	0.9800
N5_2—H5A_2	0.891 (9)	C11_7—H11B_7	0.9800
N5_2—H5B_2	0.884 (9)	C11_7—H11C_7	0.9800
C2_3—N1_3	1.159 (3)	C12_7—H12A_7	0.9800
C2_3—N3_3	1.302 (3)	C12_7—H12B_7	0.9800
C4_3—N3_3	1.339 (3)	C12_7—H12C_7	0.9800
C4_3—N5_3	1.340 (3)	N5_7—H5A_7	0.879 (9)
C4_3—N6_3	1.343 (3)	N5_7—H5B_7	0.878 (9)
C7_3—N6_3	1.480 (3)	C2_8—N1_8	1.169 (2)
C7_3—C8_3	1.519 (3)	C2_8—N3_8	1.309 (3)
C7_3—C9_3	1.523 (3)	C4_8—N5_8	1.338 (2)
C7_3—H7_3	1.0000	C4_8—N3_8	1.343 (2)
C8_3—H8A_3	0.9800	C4_8—N6_8	1.347 (2)
C8_3—H8B_3	0.9800	C7_8—N6_8	1.491 (2)
C8_3—H8C_3	0.9800	C7_8—C8_8	1.515 (3)
C9_3—H9A_3	0.9800	C7_8—C9_8	1.518 (3)
C9_3—H9B_3	0.9800	C7_8—H7_8	1.0000
C9_3—H9C_3	0.9800	C8_8—H8A_8	0.9800
C10_3—N6_3	1.503 (6)	C8_8—H8B_8	0.9800
C10_3—C12_3	1.515 (7)	C8_8—H8C_8	0.9800
C10_3—C11_3	1.521 (6)	C9_8—H9A_8	0.9800
C10_3—H10_3	1.0000	C9_8—H9B_8	0.9800
C11_3—H11A_3	0.9800	C9_8—H9C_8	0.9800
C11_3—H11B_3	0.9800	C10_8—N6_8	1.481 (2)
C11_3—H11C_3	0.9800	C10_8—C11_8	1.520 (3)
C12_3—H12A_3	0.9800	C10_8—C12_8	1.521 (3)
C12_3—H12B_3	0.9800	C10_8—H10_8	1.0000
C12_3—H12C_3	0.9800	C11_8—H11A_8	0.9800
C10'_3—N6_3	1.505 (11)	C11_8—H11B_8	0.9800
C10'_3—C12'_3	1.510 (8)	C11_8—H11C_8	0.9800
C10'_3—C11'_3	1.515 (9)	C12_8—H12A_8	0.9800
C10'_3—H10'_3	1.0000	C12_8—H12B_8	0.9800
C11'_3—H11D_3	0.9800	C12_8—H12C_8	0.9800
C11'_3—H11E_3	0.9800	N5_8—H5A_8	0.891 (9)
C11'_3—H11F_3	0.9800	N5_8—H5B_8	0.884 (9)
C12'_3—H12D_3	0.9800	C2_9—N1_9	1.161 (2)
C12'_3—H12E_3	0.9800	C2_9—N3_9	1.311 (3)
C12'_3—H12F_3	0.9800	C4_9—N3_9	1.341 (2)
N5_3—H5A_3	0.877 (9)	C4_9—N6_9	1.343 (2)
N5_3—H5B_3	0.879 (9)	C4_9—N5_9	1.346 (2)
C2_4—N1_4	1.163 (2)	C7_9—N6_9	1.490 (2)
C2_4—N3_4	1.304 (3)	C7_9—C9_9	1.516 (3)
C4_4—N6_4	1.339 (2)	C7_9—C8_9	1.531 (3)
C4_4—N3_4	1.342 (2)	C7_9—H7_9	1.0000
C4_4—N5_4	1.343 (2)	C8_9—H8A_9	0.9800
C7_4—N6_4	1.486 (2)	C8_9—H8B_9	0.9800
C7_4—C8_4	1.519 (3)	C8_9—H8C_9	0.9800
C7_4—C9_4	1.522 (3)	C9_9—H9A_9	0.9800
C7_4—H7_4	1.0000	C9_9—H9B_9	0.9800
C8_4—H8A_4	0.9800	C9_9—H9C_9	0.9800
C8_4—H8B_4	0.9800	C10_9—N6_9	1.488 (2)
C8_4—H8C_4	0.9800	C10_9—C12_9	1.500 (3)
C9_4—H9A_4	0.9800	C10_9—C11_9	1.523 (3)
C9_4—H9B_4	0.9800	C10_9—H10_9	1.0000
C9_4—H9C_4	0.9800	C11_9—H11A_9	0.9800
C10_4—N6_4	1.478 (2)	C11_9—H11B_9	0.9800
C10_4—C11_4	1.517 (3)	C11_9—H11C_9	0.9800
C10_4—C12_4	1.522 (3)	C12_9—H12A_9	0.9800
C10_4—H10_4	1.0000	C12_9—H12B_9	0.9800
C11_4—H11A_4	0.9800	C12_9—H12C_9	0.9800
C11_4—H11B_4	0.9800	N5_9—H5A_9	0.882 (9)
C11_4—H11C_4	0.9800	N5_9—H5B_9	0.877 (9)
C12_4—H12A_4	0.9800	C2_10—N1_10	1.168 (2)
C12_4—H12B_4	0.9800	C2_10—N3_10	1.310 (3)
C12_4—H12C_4	0.9800	C4_10—N5_10	1.336 (2)
N5_4—H5A_4	0.887 (9)	C4_10—N3_10	1.341 (2)
N5_4—H5B_4	0.877 (9)	C4_10—N6_10	1.345 (2)
C2_5—N1_5	1.165 (2)	C7_10—N6_10	1.484 (2)
C2_5—N3_5	1.306 (3)	C7_10—C8_10	1.514 (3)
C4_5—N3_5	1.338 (2)	C7_10—C9_10	1.520 (3)
C4_5—N6_5	1.344 (2)	C7_10—H7_10	1.0000
C4_5—N5_5	1.344 (2)	C8_10—H8A_10	0.9800
C7_5—N6_5	1.493 (2)	C8_10—H8B_10	0.9800
C7_5—C9_5	1.523 (3)	C8_10—H8C_10	0.9800
C7_5—C8_5	1.524 (3)	C9_10—H9A_10	0.9800
C7_5—H7_5	1.0000	C9_10—H9B_10	0.9800
C8_5—H8A_5	0.9800	C9_10—H9C_10	0.9800
C8_5—H8B_5	0.9800	C10_10—N6_10	1.485 (2)
C8_5—H8C_5	0.9800	C10_10—C11_10	1.513 (3)
C9_5—H9A_5	0.9800	C10_10—C12_10	1.516 (3)
C9_5—H9B_5	0.9800	C10_10—H10_10	1.0000
C9_5—H9C_5	0.9800	C11_10—H11A_10	0.9800
C10_5—N6_5	1.486 (2)	C11_10—H11B_10	0.9800
C10_5—C12_5	1.516 (3)	C11_10—H11C_10	0.9800
C10_5—C11_5	1.528 (3)	C12_10—H12A_10	0.9800
C10_5—H10_5	1.0000	C12_10—H12B_10	0.9800
C11_5—H11A_5	0.9800	C12_10—H12C_10	0.9800
C11_5—H11B_5	0.9800	N5_10—H5A_10	0.887 (9)
C11_5—H11C_5	0.9800	N5_10—H5B_10	0.883 (9)
N1_1—C2_1—N3_1	173.2 (2)	H5A_5—N5_5—H5B_5	116.4 (13)
N3_1—C4_1—N6_1	117.82 (18)	C4_5—N6_5—C10_5	121.99 (15)
N3_1—C4_1—N5_1	121.36 (19)	C4_5—N6_5—C7_5	121.28 (16)
N6_1—C4_1—N5_1	120.80 (18)	C10_5—N6_5—C7_5	116.62 (15)
N6_1—C7_1—C9_1	112.58 (17)	N1_6—C2_6—N3_6	173.7 (2)
N6_1—C7_1—C8_1	112.74 (19)	N5_6—C4_6—N6_6	120.81 (18)
C9_1—C7_1—C8_1	113.58 (18)	N5_6—C4_6—N3_6	121.52 (18)
N6_1—C7_1—H7_1	105.7	N6_6—C4_6—N3_6	117.66 (17)
C9_1—C7_1—H7_1	105.7	N6_6—C7_6—C8_6	112.81 (18)
C8_1—C7_1—H7_1	105.7	N6_6—C7_6—C9_6	113.09 (17)
C7_1—C8_1—H8A_1	109.5	C8_6—C7_6—C9_6	112.83 (18)
C7_1—C8_1—H8B_1	109.5	N6_6—C7_6—H7_6	105.8
H8A_1—C8_1—H8B_1	109.5	C8_6—C7_6—H7_6	105.8
C7_1—C8_1—H8C_1	109.5	C9_6—C7_6—H7_6	105.8
H8A_1—C8_1—H8C_1	109.5	C7_6—C8_6—H8A_6	109.5
H8B_1—C8_1—H8C_1	109.5	C7_6—C8_6—H8B_6	109.5
C7_1—C9_1—H9A_1	109.5	H8A_6—C8_6—H8B_6	109.5
C7_1—C9_1—H9B_1	109.5	C7_6—C8_6—H8C_6	109.5
H9A_1—C9_1—H9B_1	109.5	H8A_6—C8_6—H8C_6	109.5
C7_1—C9_1—H9C_1	109.5	H8B_6—C8_6—H8C_6	109.5
H9A_1—C9_1—H9C_1	109.5	C7_6—C9_6—H9A_6	109.5
H9B_1—C9_1—H9C_1	109.5	C7_6—C9_6—H9B_6	109.5
N6_1—C10_1—C12_1	111.17 (17)	H9A_6—C9_6—H9B_6	109.5
N6_1—C10_1—C11_1	111.44 (17)	C7_6—C9_6—H9C_6	109.5
C12_1—C10_1—C11_1	111.83 (18)	H9A_6—C9_6—H9C_6	109.5
N6_1—C10_1—H10_1	107.4	H9B_6—C9_6—H9C_6	109.5
C12_1—C10_1—H10_1	107.4	N6_6—C10_6—C12_6	110.89 (17)
C11_1—C10_1—H10_1	107.4	N6_6—C10_6—C11_6	111.67 (17)
C10_1—C11_1—H11A_1	109.5	C12_6—C10_6—C11_6	112.03 (18)
C10_1—C11_1—H11B_1	109.5	N6_6—C10_6—H10_6	107.3
H11A_1—C11_1—H11B_1	109.5	C12_6—C10_6—H10_6	107.3
C10_1—C11_1—H11C_1	109.5	C11_6—C10_6—H10_6	107.3
H11A_1—C11_1—H11C_1	109.5	C10_6—C11_6—H11A_6	109.5
H11B_1—C11_1—H11C_1	109.5	C10_6—C11_6—H11B_6	109.5
C10_1—C12_1—H12A_1	109.5	H11A_6—C11_6—H11B_6	109.5
C10_1—C12_1—H12B_1	109.5	C10_6—C11_6—H11C_6	109.5
H12A_1—C12_1—H12B_1	109.5	H11A_6—C11_6—H11C_6	109.5
C10_1—C12_1—H12C_1	109.5	H11B_6—C11_6—H11C_6	109.5
H12A_1—C12_1—H12C_1	109.5	C10_6—C12_6—H12A_6	109.5
H12B_1—C12_1—H12C_1	109.5	C10_6—C12_6—H12B_6	109.5
C2_1—N3_1—C4_1	119.74 (17)	H12A_6—C12_6—H12B_6	109.5
C4_1—N5_1—H5A_1	120.6 (12)	C10_6—C12_6—H12C_6	109.5
C4_1—N5_1—H5B_1	121.1 (12)	H12A_6—C12_6—H12C_6	109.5
H5A_1—N5_1—H5B_1	114.9 (13)	H12B_6—C12_6—H12C_6	109.5
C4_1—N6_1—C10_1	122.51 (17)	C2_6—N3_6—C4_6	119.80 (17)
C4_1—N6_1—C7_1	121.25 (16)	C4_6—N5_6—H5A_6	120.9 (12)
C10_1—N6_1—C7_1	116.16 (16)	C4_6—N5_6—H5B_6	123.8 (11)
N1_2—C2_2—N3_2	172.8 (2)	H5A_6—N5_6—H5B_6	115.3 (13)
N3_2—C4_2—N5_2	122.31 (18)	C4_6—N6_6—C10_6	121.85 (16)
N3_2—C4_2—N6_2	117.42 (18)	C4_6—N6_6—C7_6	121.53 (16)
N5_2—C4_2—N6_2	120.26 (17)	C10_6—N6_6—C7_6	116.45 (15)
N6_2—C7_2—C8_2	114.02 (18)	N1_7—C2_7—N3_7	172.8 (2)
N6_2—C7_2—C9_2	112.37 (16)	N5_7—C4_7—N3_7	122.98 (18)
C8_2—C7_2—C9_2	112.59 (17)	N5_7—C4_7—N6_7	120.54 (18)
N6_2—C7_2—H7_2	105.7	N3_7—C4_7—N6_7	116.47 (18)
C8_2—C7_2—H7_2	105.7	N6_7—C7_7—C8_7	113.67 (16)
C9_2—C7_2—H7_2	105.7	N6_7—C7_7—C9_7	111.85 (16)
C7_2—C8_2—H8A_2	109.5	C8_7—C7_7—C9_7	113.16 (17)
C7_2—C8_2—H8B_2	109.5	N6_7—C7_7—H7_7	105.8
H8A_2—C8_2—H8B_2	109.5	C8_7—C7_7—H7_7	105.8
C7_2—C8_2—H8C_2	109.5	C9_7—C7_7—H7_7	105.8
H8A_2—C8_2—H8C_2	109.5	C7_7—C8_7—H8A_7	109.5
H8B_2—C8_2—H8C_2	109.5	C7_7—C8_7—H8B_7	109.5
C7_2—C9_2—H9A_2	109.5	H8A_7—C8_7—H8B_7	109.5
C7_2—C9_2—H9B_2	109.5	C7_7—C8_7—H8C_7	109.5
H9A_2—C9_2—H9B_2	109.5	H8A_7—C8_7—H8C_7	109.5
C7_2—C9_2—H9C_2	109.5	H8B_7—C8_7—H8C_7	109.5
H9A_2—C9_2—H9C_2	109.5	C7_7—C9_7—H9A_7	109.5
H9B_2—C9_2—H9C_2	109.5	C7_7—C9_7—H9B_7	109.5
N6_2—C10_2—C12_2	111.20 (16)	H9A_7—C9_7—H9B_7	109.5
N6_2—C10_2—C11_2	111.80 (17)	C7_7—C9_7—H9C_7	109.5
C12_2—C10_2—C11_2	111.78 (17)	H9A_7—C9_7—H9C_7	109.5
N6_2—C10_2—H10_2	107.3	H9B_7—C9_7—H9C_7	109.5
C12_2—C10_2—H10_2	107.3	N6_7—C10_7—C12_7	110.98 (16)
C11_2—C10_2—H10_2	107.3	N6_7—C10_7—C11_7	111.11 (17)
C10_2—C11_2—H11A_2	109.5	C12_7—C10_7—C11_7	112.26 (17)
C10_2—C11_2—H11B_2	109.5	N6_7—C10_7—H10_7	107.4
H11A_2—C11_2—H11B_2	109.5	C12_7—C10_7—H10_7	107.4
C10_2—C11_2—H11C_2	109.5	C11_7—C10_7—H10_7	107.4
H11A_2—C11_2—H11C_2	109.5	C10_7—C11_7—H11A_7	109.5
H11B_2—C11_2—H11C_2	109.5	C10_7—C11_7—H11B_7	109.5
C10_2—C12_2—H12A_2	109.5	H11A_7—C11_7—H11B_7	109.5
C10_2—C12_2—H12B_2	109.5	C10_7—C11_7—H11C_7	109.5
H12A_2—C12_2—H12B_2	109.5	H11A_7—C11_7—H11C_7	109.5
C10_2—C12_2—H12C_2	109.5	H11B_7—C11_7—H11C_7	109.5
H12A_2—C12_2—H12C_2	109.5	C10_7—C12_7—H12A_7	109.5
H12B_2—C12_2—H12C_2	109.5	C10_7—C12_7—H12B_7	109.5
C2_2—N3_2—C4_2	120.19 (17)	H12A_7—C12_7—H12B_7	109.5
C4_2—N5_2—H5A_2	119.9 (11)	C10_7—C12_7—H12C_7	109.5
C4_2—N5_2—H5B_2	123.5 (11)	H12A_7—C12_7—H12C_7	109.5
H5A_2—N5_2—H5B_2	114.2 (13)	H12B_7—C12_7—H12C_7	109.5
C4_2—N6_2—C10_2	121.92 (16)	C2_7—N3_7—C4_7	121.13 (17)
C4_2—N6_2—C7_2	121.24 (16)	C4_7—N5_7—H5A_7	120.1 (12)
C10_2—N6_2—C7_2	116.62 (15)	C4_7—N5_7—H5B_7	122.3 (12)
N1_3—C2_3—N3_3	174.3 (2)	H5A_7—N5_7—H5B_7	116.5 (13)
N3_3—C4_3—N5_3	121.5 (2)	C4_7—N6_7—C10_7	121.79 (16)
N3_3—C4_3—N6_3	116.96 (19)	C4_7—N6_7—C7_7	120.35 (16)
N5_3—C4_3—N6_3	121.57 (19)	C10_7—N6_7—C7_7	117.05 (16)
N6_3—C7_3—C8_3	113.50 (18)	N1_8—C2_8—N3_8	173.2 (2)
N6_3—C7_3—C9_3	112.63 (18)	N5_8—C4_8—N3_8	121.95 (18)
C8_3—C7_3—C9_3	112.27 (17)	N5_8—C4_8—N6_8	121.54 (18)
N6_3—C7_3—H7_3	105.9	N3_8—C4_8—N6_8	116.52 (17)
C8_3—C7_3—H7_3	105.9	N6_8—C7_8—C8_8	114.07 (17)
C9_3—C7_3—H7_3	105.9	N6_8—C7_8—C9_8	112.01 (18)
C7_3—C8_3—H8A_3	109.5	C8_8—C7_8—C9_8	112.74 (18)
C7_3—C8_3—H8B_3	109.5	N6_8—C7_8—H7_8	105.7
H8A_3—C8_3—H8B_3	109.5	C8_8—C7_8—H7_8	105.7
C7_3—C8_3—H8C_3	109.5	C9_8—C7_8—H7_8	105.7
H8A_3—C8_3—H8C_3	109.5	C7_8—C8_8—H8A_8	109.5
H8B_3—C8_3—H8C_3	109.5	C7_8—C8_8—H8B_8	109.5
C7_3—C9_3—H9A_3	109.5	H8A_8—C8_8—H8B_8	109.5
C7_3—C9_3—H9B_3	109.5	C7_8—C8_8—H8C_8	109.5
H9A_3—C9_3—H9B_3	109.5	H8A_8—C8_8—H8C_8	109.5
C7_3—C9_3—H9C_3	109.5	H8B_8—C8_8—H8C_8	109.5
H9A_3—C9_3—H9C_3	109.5	C7_8—C9_8—H9A_8	109.5
H9B_3—C9_3—H9C_3	109.5	C7_8—C9_8—H9B_8	109.5
N6_3—C10_3—C12_3	118.6 (5)	H9A_8—C9_8—H9B_8	109.5
N6_3—C10_3—C11_3	104.3 (5)	C7_8—C9_8—H9C_8	109.5
C12_3—C10_3—C11_3	111.1 (5)	H9A_8—C9_8—H9C_8	109.5
N6_3—C10_3—H10_3	107.5	H9B_8—C9_8—H9C_8	109.5
C12_3—C10_3—H10_3	107.5	N6_8—C10_8—C11_8	110.41 (18)
C11_3—C10_3—H10_3	107.5	N6_8—C10_8—C12_8	112.01 (19)
N6_3—C10'_3—C12'_3	99.8 (6)	C11_8—C10_8—C12_8	111.87 (19)
N6_3—C10'_3—C11'_3	115.6 (10)	N6_8—C10_8—H10_8	107.4
C12'_3—C10'_3—C11'_3	113.1 (8)	C11_8—C10_8—H10_8	107.4
N6_3—C10'_3—H10'_3	109.3	C12_8—C10_8—H10_8	107.4
C12'_3—C10'_3—H10'_3	109.3	C10_8—C11_8—H11A_8	109.5
C11'_3—C10'_3—H10'_3	109.3	C10_8—C11_8—H11B_8	109.5
C10'_3—C11'_3—H11D_3	109.5	H11A_8—C11_8—H11B_8	109.5
C10'_3—C11'_3—H11E_3	109.5	C10_8—C11_8—H11C_8	109.5
H11D_3—C11'_3—H11E_3	109.5	H11A_8—C11_8—H11C_8	109.5
C10'_3—C11'_3—H11F_3	109.5	H11B_8—C11_8—H11C_8	109.5
H11D_3—C11'_3—H11F_3	109.5	C10_8—C12_8—H12A_8	109.5
H11E_3—C11'_3—H11F_3	109.5	C10_8—C12_8—H12B_8	109.5
C10'_3—C12'_3—H12D_3	109.5	H12A_8—C12_8—H12B_8	109.5
C10'_3—C12'_3—H12E_3	109.5	C10_8—C12_8—H12C_8	109.5
H12D_3—C12'_3—H12E_3	109.5	H12A_8—C12_8—H12C_8	109.5
C10'_3—C12'_3—H12F_3	109.5	H12B_8—C12_8—H12C_8	109.5
H12D_3—C12'_3—H12F_3	109.5	C2_8—N3_8—C4_8	120.19 (17)
H12E_3—C12'_3—H12F_3	109.5	C4_8—N5_8—H5A_8	118.2 (11)
C2_3—N3_3—C4_3	119.73 (19)	C4_8—N5_8—H5B_8	123.5 (11)
C4_3—N5_3—H5A_3	120.5 (12)	H5A_8—N5_8—H5B_8	114.8 (13)
C4_3—N5_3—H5B_3	122.8 (12)	C4_8—N6_8—C10_8	121.08 (16)
H5A_3—N5_3—H5B_3	116.5 (13)	C4_8—N6_8—C7_8	121.30 (16)
C4_3—N6_3—C7_3	121.15 (17)	C10_8—N6_8—C7_8	116.70 (16)
C4_3—N6_3—C10_3	124.2 (3)	N1_9—C2_9—N3_9	172.8 (2)
C7_3—N6_3—C10_3	114.6 (3)	N3_9—C4_9—N6_9	117.26 (18)
C4_3—N6_3—C10'_3	116.2 (4)	N3_9—C4_9—N5_9	121.77 (18)
C7_3—N6_3—C10'_3	121.5 (5)	N6_9—C4_9—N5_9	120.96 (17)
N1_4—C2_4—N3_4	172.6 (2)	N6_9—C7_9—C9_9	113.07 (18)
N6_4—C4_4—N3_4	116.94 (17)	N6_9—C7_9—C8_9	112.52 (18)
N6_4—C4_4—N5_4	120.94 (17)	C9_9—C7_9—C8_9	113.16 (18)
N3_4—C4_4—N5_4	122.08 (18)	N6_9—C7_9—H7_9	105.8
N6_4—C7_4—C8_4	113.87 (17)	C9_9—C7_9—H7_9	105.8
N6_4—C7_4—C9_4	111.79 (17)	C8_9—C7_9—H7_9	105.8
C8_4—C7_4—C9_4	112.86 (17)	C7_9—C8_9—H8A_9	109.5
N6_4—C7_4—H7_4	105.8	C7_9—C8_9—H8B_9	109.5
C8_4—C7_4—H7_4	105.8	H8A_9—C8_9—H8B_9	109.5
C9_4—C7_4—H7_4	105.8	C7_9—C8_9—H8C_9	109.5
C7_4—C8_4—H8A_4	109.5	H8A_9—C8_9—H8C_9	109.5
C7_4—C8_4—H8B_4	109.5	H8B_9—C8_9—H8C_9	109.5
H8A_4—C8_4—H8B_4	109.5	C7_9—C9_9—H9A_9	109.5
C7_4—C8_4—H8C_4	109.5	C7_9—C9_9—H9B_9	109.5
H8A_4—C8_4—H8C_4	109.5	H9A_9—C9_9—H9B_9	109.5
H8B_4—C8_4—H8C_4	109.5	C7_9—C9_9—H9C_9	109.5
C7_4—C9_4—H9A_4	109.5	H9A_9—C9_9—H9C_9	109.5
C7_4—C9_4—H9B_4	109.5	H9B_9—C9_9—H9C_9	109.5
H9A_4—C9_4—H9B_4	109.5	N6_9—C10_9—C12_9	111.81 (18)
C7_4—C9_4—H9C_4	109.5	N6_9—C10_9—C11_9	110.84 (18)
H9A_4—C9_4—H9C_4	109.5	C12_9—C10_9—C11_9	110.0 (2)
H9B_4—C9_4—H9C_4	109.5	N6_9—C10_9—H10_9	108.0
N6_4—C10_4—C11_4	110.44 (17)	C12_9—C10_9—H10_9	108.0
N6_4—C10_4—C12_4	111.37 (16)	C11_9—C10_9—H10_9	108.0
C11_4—C10_4—C12_4	112.08 (18)	C10_9—C11_9—H11A_9	109.5
N6_4—C10_4—H10_4	107.6	C10_9—C11_9—H11B_9	109.5
C11_4—C10_4—H10_4	107.6	H11A_9—C11_9—H11B_9	109.5
C12_4—C10_4—H10_4	107.6	C10_9—C11_9—H11C_9	109.5
C10_4—C11_4—H11A_4	109.5	H11A_9—C11_9—H11C_9	109.5
C10_4—C11_4—H11B_4	109.5	H11B_9—C11_9—H11C_9	109.5
H11A_4—C11_4—H11B_4	109.5	C10_9—C12_9—H12A_9	109.5
C10_4—C11_4—H11C_4	109.5	C10_9—C12_9—H12B_9	109.5
H11A_4—C11_4—H11C_4	109.5	H12A_9—C12_9—H12B_9	109.5
H11B_4—C11_4—H11C_4	109.5	C10_9—C12_9—H12C_9	109.5
C10_4—C12_4—H12A_4	109.5	H12A_9—C12_9—H12C_9	109.5
C10_4—C12_4—H12B_4	109.5	H12B_9—C12_9—H12C_9	109.5
H12A_4—C12_4—H12B_4	109.5	C2_9—N3_9—C4_9	119.75 (17)
C10_4—C12_4—H12C_4	109.5	C4_9—N5_9—H5A_9	118.6 (11)
H12A_4—C12_4—H12C_4	109.5	C4_9—N5_9—H5B_9	122.7 (11)
H12B_4—C12_4—H12C_4	109.5	H5A_9—N5_9—H5B_9	116.1 (13)
C2_4—N3_4—C4_4	122.32 (17)	C4_9—N6_9—C10_9	122.26 (16)
C4_4—N5_4—H5A_4	117.7 (11)	C4_9—N6_9—C7_9	121.61 (16)
C4_4—N5_4—H5B_4	121.7 (12)	C10_9—N6_9—C7_9	115.93 (15)
H5A_4—N5_4—H5B_4	115.3 (13)	N1_10—C2_10—N3_10	174.1 (2)
C4_4—N6_4—C10_4	122.35 (16)	N5_10—C4_10—N3_10	121.70 (18)
C4_4—N6_4—C7_4	121.13 (15)	N5_10—C4_10—N6_10	121.11 (17)
C10_4—N6_4—C7_4	116.52 (15)	N3_10—C4_10—N6_10	117.19 (17)
N1_5—C2_5—N3_5	172.4 (2)	N6_10—C7_10—C8_10	113.66 (17)
N3_5—C4_5—N6_5	116.98 (17)	N6_10—C7_10—C9_10	113.22 (17)
N3_5—C4_5—N5_5	121.93 (18)	C8_10—C7_10—C9_10	112.79 (18)
N6_5—C4_5—N5_5	121.08 (17)	N6_10—C7_10—H7_10	105.4
N6_5—C7_5—C9_5	113.32 (17)	C8_10—C7_10—H7_10	105.4
N6_5—C7_5—C8_5	111.85 (17)	C9_10—C7_10—H7_10	105.4
C9_5—C7_5—C8_5	113.51 (18)	C7_10—C8_10—H8A_10	109.5
N6_5—C7_5—H7_5	105.8	C7_10—C8_10—H8B_10	109.5
C9_5—C7_5—H7_5	105.8	H8A_10—C8_10—H8B_10	109.5
C8_5—C7_5—H7_5	105.8	C7_10—C8_10—H8C_10	109.5
C7_5—C8_5—H8A_5	109.5	H8A_10—C8_10—H8C_10	109.5
C7_5—C8_5—H8B_5	109.5	H8B_10—C8_10—H8C_10	109.5
H8A_5—C8_5—H8B_5	109.5	C7_10—C9_10—H9A_10	109.5
C7_5—C8_5—H8C_5	109.5	C7_10—C9_10—H9B_10	109.5
H8A_5—C8_5—H8C_5	109.5	H9A_10—C9_10—H9B_10	109.5
H8B_5—C8_5—H8C_5	109.5	C7_10—C9_10—H9C_10	109.5
C7_5—C9_5—H9A_5	109.5	H9A_10—C9_10—H9C_10	109.5
C7_5—C9_5—H9B_5	109.5	H9B_10—C9_10—H9C_10	109.5
H9A_5—C9_5—H9B_5	109.5	N6_10—C10_10—C11_10	111.40 (17)
C7_5—C9_5—H9C_5	109.5	N6_10—C10_10—C12_10	111.76 (17)
H9A_5—C9_5—H9C_5	109.5	C11_10—C10_10—C12_10	111.30 (18)
H9B_5—C9_5—H9C_5	109.5	N6_10—C10_10—H10_10	107.4
N6_5—C10_5—C12_5	110.59 (16)	C11_10—C10_10—H10_10	107.4
N6_5—C10_5—C11_5	111.88 (16)	C12_10—C10_10—H10_10	107.4
C12_5—C10_5—C11_5	111.84 (17)	C10_10—C11_10—H11A_10	109.5
N6_5—C10_5—H10_5	107.4	C10_10—C11_10—H11B_10	109.5
C12_5—C10_5—H10_5	107.4	H11A_10—C11_10—H11B_10	109.5
C11_5—C10_5—H10_5	107.4	C10_10—C11_10—H11C_10	109.5
C10_5—C11_5—H11A_5	109.5	H11A_10—C11_10—H11C_10	109.5
C10_5—C11_5—H11B_5	109.5	H11B_10—C11_10—H11C_10	109.5
H11A_5—C11_5—H11B_5	109.5	C10_10—C12_10—H12A_10	109.5
C10_5—C11_5—H11C_5	109.5	C10_10—C12_10—H12B_10	109.5
H11A_5—C11_5—H11C_5	109.5	H12A_10—C12_10—H12B_10	109.5
H11B_5—C11_5—H11C_5	109.5	C10_10—C12_10—H12C_10	109.5
C10_5—C12_5—H12A_5	109.5	H12A_10—C12_10—H12C_10	109.5
C10_5—C12_5—H12B_5	109.5	H12B_10—C12_10—H12C_10	109.5
H12A_5—C12_5—H12B_5	109.5	C2_10—N3_10—C4_10	119.28 (17)
C10_5—C12_5—H12C_5	109.5	C4_10—N5_10—H5A_10	118.8 (11)
H12A_5—C12_5—H12C_5	109.5	C4_10—N5_10—H5B_10	126.5 (11)
H12B_5—C12_5—H12C_5	109.5	H5A_10—N5_10—H5B_10	114.7 (13)
C2_5—N3_5—C4_5	120.00 (17)	C4_10—N6_10—C7_10	121.43 (16)
C4_5—N5_5—H5A_5	117.3 (11)	C4_10—N6_10—C10_10	122.31 (16)
C4_5—N5_5—H5B_5	122.8 (11)	C7_10—N6_10—C10_10	116.25 (16)
N6_1—C4_1—N3_1—C2_1	−173.50 (18)	C12_5—C10_5—N6_5—C7_5	−75.0 (2)
N5_1—C4_1—N3_1—C2_1	5.1 (3)	C11_5—C10_5—N6_5—C7_5	50.3 (2)
N3_1—C4_1—N6_1—C10_1	174.49 (18)	C9_5—C7_5—N6_5—C4_5	−61.8 (3)
N5_1—C4_1—N6_1—C10_1	−4.1 (3)	C8_5—C7_5—N6_5—C4_5	68.1 (2)
N3_1—C4_1—N6_1—C7_1	−8.9 (3)	C9_5—C7_5—N6_5—C10_5	114.4 (2)
N5_1—C4_1—N6_1—C7_1	172.49 (19)	C8_5—C7_5—N6_5—C10_5	−115.73 (19)
C12_1—C10_1—N6_1—C4_1	108.0 (2)	N5_6—C4_6—N3_6—C2_6	1.5 (3)
C11_1—C10_1—N6_1—C4_1	−126.5 (2)	N6_6—C4_6—N3_6—C2_6	−177.70 (19)
C12_1—C10_1—N6_1—C7_1	−68.8 (2)	N5_6—C4_6—N6_6—C10_6	−4.1 (3)
C11_1—C10_1—N6_1—C7_1	56.7 (2)	N3_6—C4_6—N6_6—C10_6	175.10 (18)
C9_1—C7_1—N6_1—C4_1	−59.5 (3)	N5_6—C4_6—N6_6—C7_6	171.07 (18)
C8_1—C7_1—N6_1—C4_1	70.6 (2)	N3_6—C4_6—N6_6—C7_6	−9.7 (3)
C9_1—C7_1—N6_1—C10_1	117.3 (2)	C12_6—C10_6—N6_6—C4_6	102.3 (2)
C8_1—C7_1—N6_1—C10_1	−112.6 (2)	C11_6—C10_6—N6_6—C4_6	−132.0 (2)
N5_2—C4_2—N3_2—C2_2	−0.6 (3)	C12_6—C10_6—N6_6—C7_6	−73.1 (2)
N6_2—C4_2—N3_2—C2_2	−179.39 (19)	C11_6—C10_6—N6_6—C7_6	52.6 (2)
N3_2—C4_2—N6_2—C10_2	170.42 (18)	C8_6—C7_6—N6_6—C4_6	72.1 (2)
N5_2—C4_2—N6_2—C10_2	−8.4 (3)	C9_6—C7_6—N6_6—C4_6	−57.5 (3)
N3_2—C4_2—N6_2—C7_2	−15.2 (3)	C8_6—C7_6—N6_6—C10_6	−112.5 (2)
N5_2—C4_2—N6_2—C7_2	165.99 (18)	C9_6—C7_6—N6_6—C10_6	117.95 (19)
C12_2—C10_2—N6_2—C4_2	103.7 (2)	N5_7—C4_7—N3_7—C2_7	−8.2 (3)
C11_2—C10_2—N6_2—C4_2	−130.6 (2)	N6_7—C4_7—N3_7—C2_7	172.97 (18)
C12_2—C10_2—N6_2—C7_2	−70.9 (2)	N5_7—C4_7—N6_7—C10_7	−6.5 (3)
C11_2—C10_2—N6_2—C7_2	54.8 (2)	N3_7—C4_7—N6_7—C10_7	172.37 (17)
C8_2—C7_2—N6_2—C4_2	72.9 (2)	N5_7—C4_7—N6_7—C7_7	162.82 (18)
C9_2—C7_2—N6_2—C4_2	−56.8 (2)	N3_7—C4_7—N6_7—C7_7	−18.3 (3)
C8_2—C7_2—N6_2—C10_2	−112.5 (2)	C12_7—C10_7—N6_7—C4_7	99.9 (2)
C9_2—C7_2—N6_2—C10_2	117.88 (19)	C11_7—C10_7—N6_7—C4_7	−134.41 (19)
N5_3—C4_3—N3_3—C2_3	8.3 (4)	C12_7—C10_7—N6_7—C7_7	−69.7 (2)
N6_3—C4_3—N3_3—C2_3	−172.8 (2)	C11_7—C10_7—N6_7—C7_7	55.9 (2)
N3_3—C4_3—N6_3—C7_3	6.9 (3)	C8_7—C7_7—N6_7—C4_7	75.1 (2)
N5_3—C4_3—N6_3—C7_3	−174.3 (2)	C9_7—C7_7—N6_7—C4_7	−54.5 (2)
N3_3—C4_3—N6_3—C10_3	−168.8 (3)	C8_7—C7_7—N6_7—C10_7	−115.04 (19)
N5_3—C4_3—N6_3—C10_3	10.0 (4)	C9_7—C7_7—N6_7—C10_7	115.29 (19)
N3_3—C4_3—N6_3—C10'_3	174.9 (4)	N5_8—C4_8—N3_8—C2_8	11.2 (3)
N5_3—C4_3—N6_3—C10'_3	−6.2 (5)	N6_8—C4_8—N3_8—C2_8	−168.34 (18)
C8_3—C7_3—N6_3—C4_3	61.3 (3)	N5_8—C4_8—N6_8—C10_8	−0.3 (3)
C9_3—C7_3—N6_3—C4_3	−67.7 (3)	N3_8—C4_8—N6_8—C10_8	179.27 (18)
C8_3—C7_3—N6_3—C10_3	−122.6 (3)	N5_8—C4_8—N6_8—C7_8	−168.96 (18)
C9_3—C7_3—N6_3—C10_3	108.4 (3)	N3_8—C4_8—N6_8—C7_8	10.6 (3)
C8_3—C7_3—N6_3—C10'_3	−106.2 (4)	C11_8—C10_8—N6_8—C4_8	−98.7 (2)
C9_3—C7_3—N6_3—C10'_3	124.9 (4)	C12_8—C10_8—N6_8—C4_8	135.9 (2)
C12_3—C10_3—N6_3—C4_3	130.9 (4)	C11_8—C10_8—N6_8—C7_8	70.5 (2)
C11_3—C10_3—N6_3—C4_3	−104.9 (5)	C12_8—C10_8—N6_8—C7_8	−54.9 (3)
C12_3—C10_3—N6_3—C7_3	−45.0 (6)	C8_8—C7_8—N6_8—C4_8	55.9 (3)
C11_3—C10_3—N6_3—C7_3	79.1 (6)	C9_8—C7_8—N6_8—C4_8	−73.7 (2)
C12_3—C10_3—N6_3—C10'_3	−164 (3)	C8_8—C7_8—N6_8—C10_8	−113.2 (2)
C11_3—C10_3—N6_3—C10'_3	−40 (2)	C9_8—C7_8—N6_8—C10_8	117.2 (2)
C12'_3—C10'_3—N6_3—C4_3	96.3 (6)	N6_9—C4_9—N3_9—C2_9	−170.99 (19)
C11'_3—C10'_3—N6_3—C4_3	−142.1 (7)	N5_9—C4_9—N3_9—C2_9	7.8 (3)
C12'_3—C10'_3—N6_3—C7_3	−95.7 (7)	N3_9—C4_9—N6_9—C10_9	172.29 (19)
C11'_3—C10'_3—N6_3—C7_3	25.9 (9)	N5_9—C4_9—N6_9—C10_9	−6.5 (3)
C12'_3—C10'_3—N6_3—C10_3	−27.2 (19)	N3_9—C4_9—N6_9—C7_9	−2.2 (3)
C11'_3—C10'_3—N6_3—C10_3	94 (3)	N5_9—C4_9—N6_9—C7_9	179.04 (19)
N6_4—C4_4—N3_4—C2_4	178.60 (17)	C12_9—C10_9—N6_9—C4_9	119.0 (2)
N5_4—C4_4—N3_4—C2_4	−3.6 (3)	C11_9—C10_9—N6_9—C4_9	−118.0 (2)
N3_4—C4_4—N6_4—C10_4	172.03 (17)	C12_9—C10_9—N6_9—C7_9	−66.3 (2)
N5_4—C4_4—N6_4—C10_4	−5.8 (3)	C11_9—C10_9—N6_9—C7_9	56.8 (3)
N3_4—C4_4—N6_4—C7_4	−7.3 (3)	C9_9—C7_9—N6_9—C4_9	−64.5 (3)
N5_4—C4_4—N6_4—C7_4	174.90 (17)	C8_9—C7_9—N6_9—C4_9	65.2 (3)
C11_4—C10_4—N6_4—C4_4	−115.7 (2)	C9_9—C7_9—N6_9—C10_9	120.7 (2)
C12_4—C10_4—N6_4—C4_4	119.1 (2)	C8_9—C7_9—N6_9—C10_9	−109.6 (2)
C11_4—C10_4—N6_4—C7_4	63.7 (2)	N5_10—C4_10—N3_10—C2_10	4.6 (3)
C12_4—C10_4—N6_4—C7_4	−61.5 (2)	N6_10—C4_10—N3_10—C2_10	−174.79 (17)
C8_4—C7_4—N6_4—C4_4	69.6 (2)	N5_10—C4_10—N6_10—C7_10	−173.46 (18)
C9_4—C7_4—N6_4—C4_4	−59.8 (2)	N3_10—C4_10—N6_10—C7_10	5.9 (3)
C8_4—C7_4—N6_4—C10_4	−109.77 (19)	N5_10—C4_10—N6_10—C10_10	7.4 (3)
C9_4—C7_4—N6_4—C10_4	120.85 (18)	N3_10—C4_10—N6_10—C10_10	−173.22 (17)
N6_5—C4_5—N3_5—C2_5	−172.91 (18)	C8_10—C7_10—N6_10—C4_10	60.9 (2)
N5_5—C4_5—N3_5—C2_5	6.0 (3)	C9_10—C7_10—N6_10—C4_10	−69.5 (2)
N3_5—C4_5—N6_5—C10_5	179.10 (17)	C8_10—C7_10—N6_10—C10_10	−119.91 (19)
N5_5—C4_5—N6_5—C10_5	0.2 (3)	C9_10—C7_10—N6_10—C10_10	109.7 (2)
N3_5—C4_5—N6_5—C7_5	−4.9 (3)	C11_10—C10_10—N6_10—C4_10	−116.8 (2)
N5_5—C4_5—N6_5—C7_5	176.16 (18)	C12_10—C10_10—N6_10—C4_10	118.0 (2)
C12_5—C10_5—N6_5—C4_5	101.1 (2)	C11_10—C10_10—N6_10—C7_10	64.1 (2)
C11_5—C10_5—N6_5—C4_5	−133.5 (2)	C12_10—C10_10—N6_10—C7_10	−61.2 (2)