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In the title compound, C12H11N, two phenyl rings are bound to a central N atom. These rings are rotated with respect to one another by an average dihedral angle of 43 (5)°. There are eight unique mol­ecules in the asymmetric unit and a total of 16 mol­ecules in the unit cell. The compound displays an interesting packing structure, where phenyl rings display both layered packing to nearest neighbors as well as rotation of phenyl rings to pack perpendicular to one other.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803014788/ac6047sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803014788/ac6047Isup2.hkl
Contains datablock I

CCDC reference: 221680

Key indicators

  • Single-crystal X-ray study
  • T = 168 K
  • R factor = 0.049
  • wR factor = 0.115
  • Data-to-parameter ratio = 13.2

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry








Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT+ (Bruker, 2001) and SHELXTL (Bruker, 1998); program(s) used to solve structure: SHELXTL; program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

(I) top
Crystal data top
C12H11NZ = 16
Mr = 169.22F(000) = 1440
Triclinic, P1Dx = 1.224 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 9.853 (3) ÅCell parameters from 250 reflections
b = 9.882 (3) Åθ = 2.1–25.1°
c = 37.944 (11) ŵ = 0.07 mm1
α = 83.845 (6)°T = 168 K
β = 88.531 (6)°Block, colorless
γ = 89.856 (5)°0.20 × 0.17 × 0.07 mm
V = 3672.0 (19) Å3
Data collection top
CCD area detector
diffractometer
12700 independent reflections
Radiation source: fine-focus sealed tube7298 reflections with I > 2s(I)
Graphite monochromatorRint = 0.036
phi and ω scansθmax = 25.1°, θmin = 2.1°
Absorption correction: empirical (using intensity measurements)
(SADABS; Sheldrick, 1999)
h = 1111
Tmin = 0.980, Tmax = 0.990k = 1111
23981 measured reflectionsl = 4544
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.049Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.115H atoms treated by a mixture of independent and constrained refinement
S = 0.97 w = 1/[σ2(Fo2) + (0.045P)2]
where P = (Fo2 + 2Fc2)/3
12700 reflections(Δ/σ)max = 0.001
961 parametersΔρmax = 0.16 e Å3
0 restraintsΔρmin = 0.20 e Å3
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)

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

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based

on F, with F set to zero for negative F2. The threshold expression of

F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
N10.13598 (19)0.42686 (19)0.38694 (5)0.0368 (5)
H1010.171 (2)0.488 (2)0.3991 (6)0.044*
N20.64458 (19)0.3982 (2)0.38724 (5)0.0413 (5)
H1020.716 (2)0.412 (2)0.3970 (6)0.050*
N30.14295 (18)0.8919 (2)0.38735 (5)0.0378 (5)
H1030.067 (2)0.910 (2)0.3961 (6)0.045*
N40.64286 (18)0.92633 (19)0.38582 (5)0.0352 (5)
H1040.606 (2)0.989 (2)0.3962 (6)0.042*
N50.3380 (2)0.33858 (19)0.11404 (5)0.0380 (5)
H1050.363 (2)0.269 (2)0.1056 (6)0.046*
N60.36809 (18)0.83548 (19)0.11362 (5)0.0351 (5)
H1060.935 (2)0.372 (2)0.1030 (6)0.042*
N70.87182 (18)0.3299 (2)0.11403 (5)0.0373 (5)
H1070.437 (2)0.804 (2)0.1025 (6)0.045*
N80.8423 (2)0.83821 (19)0.11053 (5)0.0399 (5)
H1080.863 (2)0.914 (2)0.1009 (6)0.048*
C10.0695 (2)0.3211 (2)0.40782 (6)0.0309 (5)
C20.0192 (2)0.2310 (2)0.39418 (6)0.0348 (5)
H20.03500.23870.36950.042*
C30.0840 (2)0.1306 (2)0.41660 (7)0.0402 (6)
H30.14470.07050.40700.048*
C40.0625 (2)0.1157 (2)0.45261 (7)0.0469 (7)
H40.10690.04580.46780.056*
C50.0258 (2)0.2057 (3)0.46614 (7)0.0481 (7)
H50.04160.19730.49090.058*
C60.0905 (2)0.3066 (2)0.44423 (6)0.0409 (6)
H60.15010.36720.45400.049*
C70.13700 (19)0.4567 (2)0.34987 (6)0.0293 (5)
C80.1563 (2)0.3571 (2)0.32681 (6)0.0335 (5)
H80.16570.26430.33600.040*
C90.1618 (2)0.3932 (2)0.29065 (6)0.0357 (6)
H90.17310.32460.27510.043*
C100.1511 (2)0.5285 (2)0.27670 (6)0.0386 (6)
H100.15530.55260.25180.046*
C110.1341 (2)0.6280 (2)0.29949 (6)0.0365 (6)
H110.12850.72100.29030.044*
C120.1254 (2)0.5920 (2)0.33560 (6)0.0333 (5)
H120.11120.66070.35100.040*
C130.5614 (2)0.3051 (2)0.40791 (6)0.0332 (5)
C140.4525 (2)0.2365 (2)0.39480 (6)0.0370 (6)
H140.42970.25400.37060.044*
C150.3784 (2)0.1431 (2)0.41722 (7)0.0419 (6)
H150.30380.09810.40820.050*
C160.4102 (3)0.1138 (2)0.45242 (7)0.0494 (7)
H160.35910.04870.46750.059*
C170.5178 (3)0.1813 (3)0.46534 (7)0.0521 (7)
H170.54080.16220.48950.063*
C180.5923 (2)0.2757 (2)0.44359 (6)0.0438 (6)
H180.66560.32140.45300.053*
C190.6374 (2)0.4482 (2)0.35146 (6)0.0302 (5)
C200.5168 (2)0.4794 (2)0.33441 (6)0.0370 (6)
H200.43300.46720.34730.044*
C210.5168 (2)0.5279 (2)0.29897 (6)0.0409 (6)
H210.43300.54680.28760.049*
C220.6376 (2)0.5494 (2)0.27959 (7)0.0418 (6)
H220.63710.58150.25510.050*
C230.7589 (2)0.5233 (2)0.29664 (6)0.0398 (6)
H230.84250.53970.28390.048*
C240.7588 (2)0.4734 (2)0.33206 (6)0.0353 (6)
H240.84280.45590.34340.042*
C250.2180 (2)0.8003 (2)0.40976 (6)0.0331 (5)
C260.3277 (2)0.7244 (2)0.39826 (6)0.0364 (6)
H260.35750.73630.37410.044*
C270.3924 (2)0.6321 (2)0.42225 (7)0.0424 (6)
H270.46800.58250.41440.051*
C280.3498 (3)0.6105 (3)0.45722 (7)0.0528 (7)
H280.39430.54570.47330.063*
C290.2407 (3)0.6849 (3)0.46862 (7)0.0539 (7)
H290.21010.67120.49270.065*
C300.1763 (2)0.7789 (2)0.44510 (6)0.0421 (6)
H300.10220.82990.45330.051*
C310.1664 (2)0.9407 (2)0.35165 (6)0.0294 (5)
C320.2960 (2)0.9664 (2)0.33715 (6)0.0339 (5)
H320.37310.95130.35160.041*
C330.3125 (2)1.0138 (2)0.30175 (6)0.0382 (6)
H330.40151.02920.29190.046*
C340.2022 (2)1.0393 (2)0.28027 (6)0.0395 (6)
H340.21481.07040.25580.047*
C350.0727 (2)1.0186 (2)0.29498 (6)0.0376 (6)
H350.00411.03830.28070.045*
C360.0548 (2)0.9699 (2)0.33000 (6)0.0334 (5)
H360.03450.95570.33970.040*
C370.7050 (2)0.8233 (2)0.40769 (6)0.0296 (5)
C380.8036 (2)0.7367 (2)0.39552 (6)0.0322 (5)
H380.83070.74560.37120.039*
C390.8622 (2)0.6375 (2)0.41903 (6)0.0392 (6)
H390.92960.57930.41050.047*
C400.8247 (2)0.6215 (2)0.45450 (7)0.0446 (6)
H400.86490.55250.47030.053*
C410.7272 (2)0.7080 (3)0.46674 (7)0.0475 (6)
H410.70070.69880.49110.057*
C420.6686 (2)0.8073 (2)0.44362 (6)0.0397 (6)
H420.60210.86590.45240.048*
C430.66403 (19)0.9595 (2)0.34913 (6)0.0282 (5)
C440.6799 (2)1.0962 (2)0.33574 (6)0.0324 (5)
H440.68131.16420.35160.039*
C450.6937 (2)1.1332 (2)0.29975 (6)0.0362 (6)
H450.70161.22670.29100.043*
C460.6960 (2)1.0351 (2)0.27617 (6)0.0355 (5)
H460.70671.06040.25140.043*
C470.6823 (2)0.8995 (2)0.28947 (6)0.0349 (5)
H470.68520.83140.27360.042*
C480.6646 (2)0.8618 (2)0.32526 (6)0.0314 (5)
H480.65280.76850.33380.038*
C490.3680 (2)0.3425 (2)0.14979 (6)0.0300 (5)
C500.3920 (2)0.2195 (2)0.17057 (6)0.0327 (5)
H500.38620.13630.16030.039*
C510.4240 (2)0.2174 (2)0.20575 (6)0.0365 (6)
H510.44130.13300.21940.044*
C520.4312 (2)0.3372 (2)0.22143 (6)0.0410 (6)
H520.45060.33570.24590.049*
C530.4096 (2)0.4591 (2)0.20088 (6)0.0404 (6)
H530.41480.54190.21140.048*
C540.3806 (2)0.4631 (2)0.16525 (6)0.0360 (6)
H540.36920.54810.15140.043*
C550.2557 (2)0.4239 (2)0.09188 (6)0.0325 (5)
C560.2533 (2)0.4005 (2)0.05641 (6)0.0417 (6)
H560.30960.33160.04820.050*
C570.1700 (3)0.4762 (3)0.03292 (7)0.0507 (7)
H570.16860.45780.00890.061*
C580.0892 (2)0.5782 (3)0.04421 (7)0.0503 (7)
H580.03250.63060.02810.060*
C590.0921 (2)0.6029 (2)0.07928 (7)0.0430 (6)
H590.03740.67350.08720.052*
C600.1733 (2)0.5266 (2)0.10324 (6)0.0356 (6)
H600.17290.54420.12740.043*
C610.3818 (2)0.8385 (2)0.15033 (6)0.0284 (5)
C620.2712 (2)0.8254 (2)0.17404 (6)0.0315 (5)
H620.18220.81710.16550.038*
C630.2907 (2)0.8243 (2)0.20993 (6)0.0354 (5)
H630.21430.81800.22580.042*
C640.4198 (2)0.8323 (2)0.22322 (6)0.0370 (6)
H640.43230.83000.24800.044*
C650.5304 (2)0.8436 (2)0.19979 (6)0.0364 (6)
H650.61950.84820.20860.044*
C660.5117 (2)0.8483 (2)0.16369 (6)0.0315 (5)
H660.58800.85820.14780.038*
C670.2761 (2)0.9096 (2)0.09156 (6)0.0305 (5)
C680.2776 (2)0.8898 (2)0.05576 (6)0.0414 (6)
H680.33970.82680.04710.050*
C690.1897 (2)0.9607 (2)0.03259 (6)0.0471 (6)
H690.19170.94550.00830.057*
C700.0987 (2)1.0539 (2)0.04466 (7)0.0465 (7)
H700.03801.10230.02880.056*
C710.0979 (2)1.0750 (2)0.07989 (6)0.0401 (6)
H710.03681.13970.08820.048*
C720.1844 (2)1.0040 (2)0.10359 (6)0.0329 (5)
H720.18151.01950.12790.040*
C730.8827 (2)0.3147 (2)0.15112 (6)0.0293 (5)
C740.7721 (2)0.3263 (2)0.17405 (6)0.0306 (5)
H740.68380.34070.16490.037*
C750.7905 (2)0.3168 (2)0.21023 (6)0.0345 (5)
H750.71410.32300.22580.041*
C760.9189 (2)0.2986 (2)0.22427 (6)0.0368 (6)
H760.93040.29270.24920.044*
C771.0298 (2)0.2890 (2)0.20151 (6)0.0368 (6)
H771.11830.27810.21080.044*
C781.0120 (2)0.2952 (2)0.16530 (6)0.0327 (5)
H781.08830.28610.14990.039*
C790.7745 (2)0.2743 (2)0.09372 (6)0.0301 (5)
C800.7769 (2)0.3127 (2)0.05727 (6)0.0410 (6)
H800.84210.37730.04720.049*
C810.6857 (2)0.2583 (2)0.03556 (7)0.0475 (6)
H810.68810.28660.01080.057*
C820.5907 (2)0.1626 (2)0.04964 (7)0.0454 (6)
H820.52830.12450.03480.055*
C830.5889 (2)0.1243 (2)0.08546 (6)0.0382 (6)
H830.52430.05870.09530.046*
C840.6787 (2)0.1787 (2)0.10787 (6)0.0324 (5)
H840.67480.15090.13260.039*
C850.8699 (2)0.8170 (2)0.14670 (6)0.0307 (5)
C860.8823 (2)0.6884 (2)0.16535 (6)0.0365 (6)
H860.87270.60920.15350.044*
C870.9085 (2)0.6763 (2)0.20100 (6)0.0421 (6)
H870.91430.58810.21360.050*
C880.9267 (2)0.7888 (2)0.21893 (6)0.0415 (6)
H880.94340.77850.24360.050*
C890.9202 (2)0.9169 (2)0.20044 (6)0.0372 (6)
H890.93480.99540.21230.045*
C900.8924 (2)0.9308 (2)0.16474 (6)0.0322 (5)
H900.88851.01930.15220.039*
C910.7586 (2)0.7658 (2)0.08992 (6)0.0330 (5)
C920.7531 (2)0.8125 (2)0.05406 (6)0.0443 (6)
H920.80710.88810.04470.053*
C930.6696 (3)0.7500 (3)0.03204 (7)0.0539 (7)
H930.66620.78350.00770.065*
C940.5907 (2)0.6387 (3)0.04506 (7)0.0513 (7)
H940.53360.59560.02980.062*
C950.5970 (2)0.5925 (2)0.08037 (7)0.0436 (6)
H950.54380.51590.08950.052*
C960.6788 (2)0.6544 (2)0.10315 (6)0.0369 (6)
H960.68050.62120.12760.044*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
N10.0443 (12)0.0315 (11)0.0353 (13)0.0093 (9)0.0060 (9)0.0051 (9)
N20.0309 (11)0.0549 (13)0.0378 (13)0.0117 (10)0.0089 (9)0.0005 (10)
N30.0304 (11)0.0461 (12)0.0349 (13)0.0092 (9)0.0072 (9)0.0026 (10)
N40.0401 (12)0.0329 (12)0.0324 (13)0.0076 (9)0.0033 (9)0.0038 (9)
N50.0482 (12)0.0309 (11)0.0363 (13)0.0116 (9)0.0070 (10)0.0085 (9)
N60.0309 (11)0.0426 (12)0.0327 (12)0.0077 (9)0.0019 (9)0.0076 (9)
N70.0314 (11)0.0474 (13)0.0320 (13)0.0126 (9)0.0016 (9)0.0004 (9)
N80.0538 (13)0.0315 (11)0.0335 (13)0.0107 (10)0.0040 (10)0.0017 (9)
C10.0283 (12)0.0279 (12)0.0363 (14)0.0062 (9)0.0002 (10)0.0025 (10)
C20.0321 (12)0.0322 (13)0.0396 (14)0.0019 (10)0.0031 (11)0.0012 (11)
C30.0352 (13)0.0336 (14)0.0512 (17)0.0019 (10)0.0010 (12)0.0022 (12)
C40.0432 (15)0.0460 (16)0.0481 (18)0.0003 (12)0.0091 (13)0.0081 (13)
C50.0477 (15)0.0592 (17)0.0360 (16)0.0026 (13)0.0035 (12)0.0001 (13)
C60.0406 (14)0.0450 (15)0.0375 (15)0.0013 (11)0.0023 (11)0.0062 (12)
C70.0236 (11)0.0300 (12)0.0344 (14)0.0009 (9)0.0044 (10)0.0035 (10)
C80.0291 (12)0.0284 (12)0.0431 (15)0.0006 (9)0.0044 (11)0.0034 (11)
C90.0320 (13)0.0347 (13)0.0416 (16)0.0013 (10)0.0020 (11)0.0093 (11)
C100.0356 (13)0.0432 (15)0.0363 (15)0.0040 (11)0.0045 (11)0.0001 (12)
C110.0377 (13)0.0293 (13)0.0415 (16)0.0012 (10)0.0063 (11)0.0015 (11)
C120.0308 (12)0.0289 (12)0.0415 (15)0.0003 (9)0.0043 (11)0.0084 (11)
C130.0308 (12)0.0319 (13)0.0372 (15)0.0030 (10)0.0027 (10)0.0062 (11)
C140.0336 (13)0.0368 (13)0.0411 (15)0.0007 (10)0.0003 (11)0.0075 (11)
C150.0345 (13)0.0349 (14)0.0572 (18)0.0006 (10)0.0058 (12)0.0103 (12)
C160.0499 (16)0.0427 (15)0.0533 (19)0.0001 (12)0.0125 (14)0.0019 (13)
C170.0572 (17)0.0606 (18)0.0362 (16)0.0039 (14)0.0024 (13)0.0051 (13)
C180.0433 (14)0.0498 (16)0.0384 (16)0.0022 (12)0.0046 (12)0.0042 (12)
C190.0318 (12)0.0241 (12)0.0352 (14)0.0010 (9)0.0046 (10)0.0047 (10)
C200.0262 (12)0.0388 (14)0.0465 (16)0.0008 (10)0.0022 (11)0.0067 (12)
C210.0376 (14)0.0367 (14)0.0488 (17)0.0021 (11)0.0151 (12)0.0024 (12)
C220.0513 (16)0.0318 (13)0.0422 (16)0.0043 (11)0.0066 (13)0.0018 (11)
C230.0417 (14)0.0314 (13)0.0454 (16)0.0022 (10)0.0076 (12)0.0023 (11)
C240.0264 (12)0.0305 (13)0.0485 (16)0.0024 (9)0.0035 (11)0.0010 (11)
C250.0298 (12)0.0346 (13)0.0352 (14)0.0054 (10)0.0038 (10)0.0039 (11)
C260.0375 (13)0.0344 (13)0.0382 (15)0.0015 (10)0.0057 (11)0.0072 (11)
C270.0391 (14)0.0340 (14)0.0550 (18)0.0007 (11)0.0115 (13)0.0063 (12)
C280.0546 (17)0.0451 (16)0.057 (2)0.0040 (13)0.0198 (15)0.0074 (14)
C290.0588 (18)0.0618 (18)0.0388 (16)0.0116 (14)0.0080 (14)0.0077 (14)
C300.0429 (14)0.0484 (15)0.0347 (15)0.0022 (11)0.0006 (12)0.0030 (12)
C310.0296 (12)0.0242 (12)0.0345 (14)0.0006 (9)0.0002 (10)0.0038 (10)
C320.0275 (12)0.0352 (13)0.0387 (15)0.0013 (10)0.0030 (10)0.0027 (11)
C330.0313 (13)0.0388 (14)0.0434 (16)0.0012 (10)0.0075 (11)0.0020 (11)
C340.0487 (15)0.0317 (13)0.0366 (15)0.0016 (11)0.0041 (12)0.0013 (11)
C350.0393 (14)0.0310 (13)0.0425 (16)0.0026 (10)0.0083 (12)0.0019 (11)
C360.0252 (12)0.0284 (12)0.0462 (16)0.0005 (9)0.0016 (11)0.0026 (11)
C370.0286 (12)0.0293 (12)0.0309 (14)0.0049 (9)0.0016 (10)0.0028 (10)
C380.0316 (12)0.0324 (13)0.0327 (14)0.0019 (10)0.0000 (10)0.0039 (10)
C390.0340 (13)0.0355 (14)0.0483 (17)0.0009 (10)0.0043 (12)0.0049 (12)
C400.0485 (15)0.0398 (15)0.0438 (17)0.0005 (12)0.0108 (13)0.0052 (12)
C410.0494 (16)0.0579 (17)0.0340 (15)0.0026 (13)0.0015 (12)0.0011 (13)
C420.0391 (14)0.0428 (15)0.0377 (15)0.0012 (11)0.0005 (11)0.0067 (12)
C430.0214 (11)0.0309 (12)0.0324 (14)0.0013 (9)0.0005 (9)0.0038 (10)
C440.0309 (12)0.0264 (12)0.0407 (15)0.0018 (9)0.0018 (10)0.0073 (10)
C450.0358 (13)0.0285 (13)0.0432 (16)0.0017 (10)0.0016 (11)0.0008 (11)
C460.0349 (13)0.0380 (14)0.0327 (14)0.0004 (10)0.0011 (10)0.0002 (11)
C470.0337 (13)0.0307 (13)0.0415 (16)0.0033 (10)0.0046 (11)0.0091 (11)
C480.0299 (12)0.0277 (12)0.0363 (15)0.0009 (9)0.0054 (10)0.0006 (10)
C490.0241 (11)0.0308 (13)0.0354 (14)0.0003 (9)0.0008 (10)0.0049 (10)
C500.0287 (12)0.0260 (12)0.0441 (15)0.0013 (9)0.0002 (11)0.0077 (11)
C510.0294 (12)0.0369 (14)0.0418 (16)0.0001 (10)0.0007 (11)0.0019 (11)
C520.0360 (13)0.0511 (16)0.0374 (15)0.0025 (11)0.0059 (11)0.0105 (12)
C530.0384 (14)0.0372 (14)0.0485 (17)0.0029 (11)0.0049 (12)0.0179 (12)
C540.0372 (13)0.0264 (12)0.0448 (16)0.0003 (10)0.0021 (11)0.0048 (11)
C550.0306 (12)0.0305 (13)0.0356 (15)0.0047 (10)0.0014 (10)0.0006 (11)
C560.0471 (15)0.0402 (14)0.0376 (16)0.0006 (11)0.0010 (12)0.0027 (12)
C570.0614 (17)0.0509 (17)0.0390 (16)0.0074 (14)0.0091 (13)0.0009 (13)
C580.0462 (15)0.0487 (17)0.0528 (19)0.0016 (13)0.0132 (13)0.0125 (14)
C590.0335 (13)0.0381 (14)0.0559 (18)0.0004 (11)0.0000 (12)0.0012 (13)
C600.0325 (13)0.0348 (13)0.0392 (14)0.0025 (10)0.0019 (11)0.0032 (11)
C610.0299 (12)0.0227 (11)0.0329 (14)0.0026 (9)0.0030 (10)0.0039 (10)
C620.0259 (12)0.0304 (12)0.0381 (15)0.0008 (9)0.0018 (10)0.0028 (10)
C630.0317 (13)0.0368 (13)0.0370 (15)0.0005 (10)0.0044 (11)0.0021 (11)
C640.0425 (14)0.0377 (14)0.0314 (14)0.0031 (11)0.0041 (11)0.0050 (11)
C650.0294 (12)0.0394 (14)0.0417 (16)0.0020 (10)0.0073 (11)0.0086 (11)
C660.0263 (12)0.0325 (13)0.0361 (14)0.0032 (9)0.0001 (10)0.0052 (10)
C670.0306 (12)0.0273 (12)0.0335 (14)0.0055 (9)0.0015 (10)0.0021 (10)
C680.0474 (15)0.0420 (14)0.0349 (15)0.0011 (11)0.0012 (12)0.0041 (11)
C690.0615 (17)0.0489 (16)0.0306 (15)0.0039 (13)0.0079 (13)0.0010 (12)
C700.0474 (15)0.0447 (15)0.0456 (17)0.0007 (12)0.0126 (13)0.0068 (13)
C710.0358 (13)0.0349 (14)0.0483 (17)0.0015 (10)0.0035 (12)0.0023 (12)
C720.0327 (12)0.0321 (13)0.0348 (14)0.0029 (10)0.0026 (10)0.0065 (11)
C730.0294 (12)0.0216 (11)0.0367 (14)0.0028 (9)0.0010 (10)0.0019 (10)
C740.0240 (12)0.0283 (12)0.0394 (15)0.0011 (9)0.0023 (10)0.0025 (10)
C750.0298 (12)0.0338 (13)0.0397 (15)0.0020 (10)0.0033 (11)0.0046 (11)
C760.0402 (14)0.0362 (13)0.0338 (14)0.0062 (10)0.0040 (11)0.0019 (11)
C770.0290 (13)0.0389 (14)0.0422 (16)0.0026 (10)0.0055 (11)0.0017 (11)
C780.0260 (12)0.0310 (13)0.0405 (15)0.0007 (9)0.0023 (10)0.0015 (10)
C790.0270 (12)0.0304 (12)0.0331 (14)0.0037 (9)0.0000 (10)0.0043 (10)
C800.0443 (14)0.0425 (15)0.0353 (15)0.0021 (11)0.0024 (11)0.0004 (11)
C810.0582 (17)0.0517 (16)0.0332 (15)0.0048 (13)0.0061 (13)0.0064 (12)
C820.0480 (15)0.0458 (15)0.0455 (17)0.0014 (12)0.0127 (13)0.0160 (13)
C830.0325 (13)0.0337 (13)0.0490 (17)0.0021 (10)0.0037 (11)0.0067 (12)
C840.0295 (12)0.0322 (13)0.0346 (14)0.0015 (10)0.0026 (10)0.0001 (10)
C850.0257 (11)0.0312 (13)0.0350 (14)0.0003 (9)0.0000 (10)0.0023 (10)
C860.0381 (13)0.0275 (13)0.0440 (16)0.0009 (10)0.0030 (11)0.0033 (11)
C870.0398 (14)0.0342 (14)0.0493 (17)0.0032 (11)0.0059 (12)0.0103 (12)
C880.0330 (13)0.0527 (16)0.0376 (15)0.0044 (11)0.0056 (11)0.0026 (12)
C890.0290 (12)0.0402 (14)0.0433 (16)0.0003 (10)0.0034 (11)0.0086 (12)
C900.0294 (12)0.0256 (12)0.0409 (15)0.0022 (9)0.0017 (10)0.0003 (10)
C910.0320 (12)0.0318 (13)0.0365 (15)0.0022 (10)0.0010 (10)0.0100 (11)
C920.0503 (15)0.0442 (15)0.0380 (16)0.0010 (12)0.0029 (12)0.0019 (12)
C930.0635 (18)0.0588 (18)0.0410 (17)0.0092 (14)0.0112 (14)0.0102 (14)
C940.0475 (16)0.0543 (17)0.0566 (19)0.0023 (13)0.0130 (14)0.0243 (14)
C950.0340 (14)0.0385 (14)0.0604 (19)0.0007 (11)0.0005 (13)0.0152 (13)
C960.0350 (13)0.0366 (14)0.0396 (15)0.0009 (10)0.0005 (11)0.0070 (11)
Geometric parameters (Å, º) top
N1—C11.396 (3)C42—H420.9500
N1—C71.406 (3)C43—C481.393 (3)
N1—H1010.88 (2)C43—C441.399 (3)
N2—C131.396 (3)C44—C451.379 (3)
N2—C191.397 (3)C44—H440.9500
N2—H1020.82 (2)C45—C461.388 (3)
N3—C251.398 (3)C45—H450.9500
N3—C311.402 (3)C46—C471.386 (3)
N3—H1030.84 (2)C46—H460.9500
N4—C371.393 (3)C47—C481.376 (3)
N4—C431.406 (3)C47—H470.9500
N4—H1040.84 (2)C48—H480.9500
N5—C551.398 (3)C49—C541.391 (3)
N5—C491.400 (3)C49—C501.400 (3)
N5—H1050.82 (2)C50—C511.378 (3)
N6—C671.401 (3)C50—H500.9500
N6—C611.406 (3)C51—C521.384 (3)
N6—H1070.87 (2)C51—H510.9500
N7—C791.395 (3)C52—C531.382 (3)
N7—C731.406 (3)C52—H520.9500
N7—H1060.83 (2)C53—C541.386 (3)
N8—C851.400 (3)C53—H530.9500
N8—C911.400 (3)C54—H540.9500
N8—H1080.82 (2)C55—C561.390 (3)
C1—C61.394 (3)C55—C601.395 (3)
C1—C21.397 (3)C56—C571.386 (3)
C2—C31.382 (3)C56—H560.9500
C2—H20.9500C57—C581.380 (3)
C3—C41.380 (3)C57—H570.9500
C3—H30.9500C58—C591.379 (3)
C4—C51.392 (3)C58—H580.9500
C4—H40.9500C59—C601.387 (3)
C5—C61.375 (3)C59—H590.9500
C5—H50.9500C60—H600.9500
C6—H60.9500C61—C621.392 (3)
C7—C121.393 (3)C61—C661.396 (3)
C7—C81.395 (3)C62—C631.379 (3)
C8—C91.380 (3)C62—H620.9500
C8—H80.9500C63—C641.387 (3)
C9—C101.389 (3)C63—H630.9500
C9—H90.9500C64—C651.386 (3)
C10—C111.384 (3)C64—H640.9500
C10—H100.9500C65—C661.383 (3)
C11—C121.379 (3)C65—H650.9500
C11—H110.9500C66—H660.9500
C12—H120.9500C67—C681.393 (3)
C13—C181.395 (3)C67—C721.400 (3)
C13—C141.400 (3)C68—C691.385 (3)
C14—C151.383 (3)C68—H680.9500
C14—H140.9500C69—C701.388 (3)
C15—C161.380 (3)C69—H690.9500
C15—H150.9500C70—C711.375 (3)
C16—C171.382 (3)C70—H700.9500
C16—H160.9500C71—C721.389 (3)
C17—C181.377 (3)C71—H710.9500
C17—H170.9500C72—H720.9500
C18—H180.9500C73—C741.390 (3)
C19—C201.386 (3)C73—C781.400 (3)
C19—C241.397 (3)C74—C751.383 (3)
C20—C211.378 (3)C74—H740.9500
C20—H200.9500C75—C761.389 (3)
C21—C221.388 (3)C75—H750.9500
C21—H210.9500C76—C771.385 (3)
C22—C231.383 (3)C76—H760.9500
C22—H220.9500C77—C781.385 (3)
C23—C241.381 (3)C77—H770.9500
C23—H230.9500C78—H780.9500
C24—H240.9500C79—C841.393 (3)
C25—C301.386 (3)C79—C801.394 (3)
C25—C261.401 (3)C80—C811.382 (3)
C26—C271.384 (3)C80—H800.9500
C26—H260.9500C81—C821.388 (3)
C27—C281.376 (3)C81—H810.9500
C27—H270.9500C82—C831.371 (3)
C28—C291.387 (3)C82—H820.9500
C28—H280.9500C83—C841.391 (3)
C29—C301.382 (3)C83—H830.9500
C29—H290.9500C84—H840.9500
C30—H300.9500C85—C861.393 (3)
C31—C321.391 (3)C85—C901.399 (3)
C31—C361.400 (3)C86—C871.376 (3)
C32—C331.380 (3)C86—H860.9500
C32—H320.9500C87—C881.379 (3)
C33—C341.382 (3)C87—H870.9500
C33—H330.9500C88—C891.382 (3)
C34—C351.386 (3)C88—H880.9500
C34—H340.9500C89—C901.381 (3)
C35—C361.371 (3)C89—H890.9500
C35—H350.9500C90—H900.9500
C36—H360.9500C91—C921.392 (3)
C37—C421.393 (3)C91—C961.395 (3)
C37—C381.396 (3)C92—C931.380 (3)
C38—C391.388 (3)C92—H920.9500
C38—H380.9500C93—C941.387 (3)
C39—C401.379 (3)C93—H930.9500
C39—H390.9500C94—C951.372 (3)
C40—C411.389 (3)C94—H940.9500
C40—H400.9500C95—C961.386 (3)
C41—C421.380 (3)C95—H950.9500
C41—H410.9500C96—H960.9500
C1—N1—C7128.57 (19)C44—C45—C46120.6 (2)
C1—N1—H101113.9 (15)C44—C45—H45119.7
C7—N1—H101116.8 (15)C46—C45—H45119.7
C13—N2—C19130.21 (19)C47—C46—C45118.7 (2)
C13—N2—H102112.1 (17)C47—C46—H46120.6
C19—N2—H102116.4 (17)C45—C46—H46120.6
C25—N3—C31130.13 (19)C48—C47—C46121.2 (2)
C25—N3—H103113.1 (16)C48—C47—H47119.4
C31—N3—H103116.0 (16)C46—C47—H47119.4
C37—N4—C43127.70 (19)C47—C48—C43120.4 (2)
C37—N4—H104115.8 (15)C47—C48—H48119.8
C43—N4—H104114.1 (15)C43—C48—H48119.8
C55—N5—C49130.2 (2)C54—C49—C50118.4 (2)
C55—N5—H105114.1 (16)C54—C49—N5123.1 (2)
C49—N5—H105114.9 (16)C50—C49—N5118.41 (19)
C67—N6—C61127.33 (19)C51—C50—C49120.9 (2)
C67—N6—H107114.3 (15)C51—C50—H50119.5
C61—N6—H107115.8 (15)C49—C50—H50119.5
C79—N7—C73128.14 (18)C50—C51—C52120.5 (2)
C79—N7—H106116.5 (16)C50—C51—H51119.7
C73—N7—H106115.2 (16)C52—C51—H51119.7
C85—N8—C91130.40 (19)C53—C52—C51118.8 (2)
C85—N8—H108114.6 (17)C53—C52—H52120.6
C91—N8—H108113.2 (16)C51—C52—H52120.6
C6—C1—N1118.3 (2)C52—C53—C54121.3 (2)
C6—C1—C2118.4 (2)C52—C53—H53119.3
N1—C1—C2123.3 (2)C54—C53—H53119.3
C3—C2—C1120.1 (2)C53—C54—C49119.9 (2)
C3—C2—H2120.0C53—C54—H54120.0
C1—C2—H2120.0C49—C54—H54120.0
C4—C3—C2121.5 (2)C56—C55—C60118.5 (2)
C4—C3—H3119.2C56—C55—N5117.0 (2)
C2—C3—H3119.2C60—C55—N5124.4 (2)
C3—C4—C5118.3 (2)C57—C56—C55120.9 (2)
C3—C4—H4120.9C57—C56—H56119.5
C5—C4—H4120.9C55—C56—H56119.6
C6—C5—C4120.9 (2)C58—C57—C56120.5 (2)
C6—C5—H5119.5C58—C57—H57119.8
C4—C5—H5119.5C56—C57—H57119.8
C5—C6—C1120.8 (2)C59—C58—C57118.9 (2)
C5—C6—H6119.6C59—C58—H58120.5
C1—C6—H6119.6C57—C58—H58120.5
C12—C7—C8118.6 (2)C58—C59—C60121.3 (2)
C12—C7—N1118.7 (2)C58—C59—H59119.4
C8—C7—N1122.58 (19)C60—C59—H59119.3
C9—C8—C7120.0 (2)C59—C60—C55119.9 (2)
C9—C8—H8120.0C59—C60—H60120.0
C7—C8—H8120.0C55—C60—H60120.0
C8—C9—C10120.9 (2)C62—C61—C66118.7 (2)
C8—C9—H9119.6C62—C61—N6122.40 (19)
C10—C9—H9119.6C66—C61—N6118.81 (19)
C11—C10—C9119.3 (2)C63—C62—C61120.1 (2)
C11—C10—H10120.3C63—C62—H62119.9
C9—C10—H10120.3C61—C62—H62119.9
C12—C11—C10120.0 (2)C62—C63—C64121.1 (2)
C12—C11—H11120.0C62—C63—H63119.5
C10—C11—H11120.0C64—C63—H63119.5
C11—C12—C7121.1 (2)C65—C64—C63119.0 (2)
C11—C12—H12119.4C65—C64—H64120.5
C7—C12—H12119.4C63—C64—H64120.5
C18—C13—N2117.5 (2)C66—C65—C64120.3 (2)
C18—C13—C14118.3 (2)C66—C65—H65119.8
N2—C13—C14124.2 (2)C64—C65—H65119.8
C15—C14—C13119.8 (2)C65—C66—C61120.7 (2)
C15—C14—H14120.1C65—C66—H66119.6
C13—C14—H14120.1C61—C66—H66119.6
C16—C15—C14121.5 (2)C68—C67—C72118.5 (2)
C16—C15—H15119.2C68—C67—N6118.2 (2)
C14—C15—H15119.2C72—C67—N6123.3 (2)
C15—C16—C17118.7 (2)C69—C68—C67120.9 (2)
C15—C16—H16120.7C69—C68—H68119.5
C17—C16—H16120.7C67—C68—H68119.5
C18—C17—C16120.9 (2)C68—C69—C70120.4 (2)
C18—C17—H17119.6C68—C69—H69119.8
C16—C17—H17119.6C70—C69—H69119.8
C17—C18—C13120.8 (2)C71—C70—C69118.9 (2)
C17—C18—H18119.6C71—C70—H70120.6
C13—C18—H18119.6C69—C70—H70120.6
C20—C19—C24118.0 (2)C70—C71—C72121.5 (2)
C20—C19—N2123.8 (2)C70—C71—H71119.2
C24—C19—N2118.23 (19)C72—C71—H71119.2
C21—C20—C19120.8 (2)C71—C72—C67119.8 (2)
C21—C20—H20119.6C71—C72—H72120.1
C19—C20—H20119.6C67—C72—H72120.1
C20—C21—C22120.9 (2)C74—C73—C78118.9 (2)
C20—C21—H21119.5C74—C73—N7122.73 (19)
C22—C21—H21119.5C78—C73—N7118.25 (19)
C23—C22—C21118.7 (2)C75—C74—C73120.0 (2)
C23—C22—H22120.6C75—C74—H74120.0
C21—C22—H22120.6C73—C74—H74120.0
C24—C23—C22120.3 (2)C74—C75—C76121.1 (2)
C24—C23—H23119.8C74—C75—H75119.4
C22—C23—H23119.8C76—C75—H75119.4
C23—C24—C19121.1 (2)C77—C76—C75119.1 (2)
C23—C24—H24119.4C77—C76—H76120.4
C19—C24—H24119.4C75—C76—H76120.4
C30—C25—N3117.5 (2)C78—C77—C76120.2 (2)
C30—C25—C26118.5 (2)C78—C77—H77119.9
N3—C25—C26123.9 (2)C76—C77—H77119.9
C27—C26—C25119.7 (2)C77—C78—C73120.7 (2)
C27—C26—H26120.2C77—C78—H78119.7
C25—C26—H26120.2C73—C78—H78119.7
C28—C27—C26121.5 (2)C84—C79—C80118.6 (2)
C28—C27—H27119.2C84—C79—N7123.3 (2)
C26—C27—H27119.2C80—C79—N7118.13 (19)
C27—C28—C29118.9 (2)C81—C80—C79120.9 (2)
C27—C28—H28120.6C81—C80—H80119.5
C29—C28—H28120.6C79—C80—H80119.5
C30—C29—C28120.2 (3)C80—C81—C82120.5 (2)
C30—C29—H29119.9C80—C81—H81119.8
C28—C29—H29119.9C82—C81—H81119.8
C29—C30—C25121.1 (2)C83—C82—C81118.5 (2)
C29—C30—H30119.4C83—C82—H82120.7
C25—C30—H30119.4C81—C82—H82120.7
C32—C31—C36118.5 (2)C82—C83—C84122.0 (2)
C32—C31—N3122.63 (19)C82—C83—H83119.0
C36—C31—N3118.83 (19)C84—C83—H83119.0
C33—C32—C31119.9 (2)C83—C84—C79119.5 (2)
C33—C32—H32120.0C83—C84—H84120.3
C31—C32—H32120.0C79—C84—H84120.3
C32—C33—C34121.3 (2)C86—C85—C90118.2 (2)
C32—C33—H33119.3C86—C85—N8123.5 (2)
C34—C33—H33119.3C90—C85—N8118.24 (19)
C33—C34—C35118.8 (2)C87—C86—C85119.9 (2)
C33—C34—H34120.6C87—C86—H86120.0
C35—C34—H34120.6C85—C86—H86120.0
C36—C35—C34120.5 (2)C86—C87—C88121.7 (2)
C36—C35—H35119.8C86—C87—H87119.1
C34—C35—H35119.8C88—C87—H87119.1
C35—C36—C31120.9 (2)C87—C88—C89119.0 (2)
C35—C36—H36119.6C87—C88—H88120.5
C31—C36—H36119.6C89—C88—H88120.5
C42—C37—N4118.5 (2)C90—C89—C88120.0 (2)
C42—C37—C38118.3 (2)C90—C89—H89120.0
N4—C37—C38123.3 (2)C88—C89—H89120.0
C39—C38—C37119.9 (2)C89—C90—C85121.1 (2)
C39—C38—H38120.0C89—C90—H90119.4
C37—C38—H38120.0C85—C90—H90119.4
C40—C39—C38121.4 (2)C92—C91—C96118.9 (2)
C40—C39—H39119.3C92—C91—N8116.6 (2)
C38—C39—H39119.3C96—C91—N8124.5 (2)
C39—C40—C41118.8 (2)C93—C92—C91120.4 (2)
C39—C40—H40120.6C93—C92—H92119.8
C41—C40—H40120.6C91—C92—H92119.8
C42—C41—C40120.3 (2)C92—C93—C94120.9 (2)
C42—C41—H41119.9C92—C93—H93119.6
C40—C41—H41119.9C94—C93—H93119.6
C41—C42—C37121.3 (2)C95—C94—C93118.5 (2)
C41—C42—H42119.3C95—C94—H94120.7
C37—C42—H42119.3C93—C94—H94120.7
C48—C43—C44118.4 (2)C94—C95—C96121.8 (2)
C48—C43—N4122.49 (19)C94—C95—H95119.1
C44—C43—N4119.1 (2)C96—C95—H95119.1
C45—C44—C43120.7 (2)C95—C96—C91119.5 (2)
C45—C44—H44119.7C95—C96—H96120.2
C43—C44—H44119.6C91—C96—H96120.2
 

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