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A new ion-pair complex, (C14H16N)[Ni(C4N2S2)2] or (PhEtPyMe)+[Ni(mnt)2] [(PhEtPyMe)+ is 1-(1-phenyl­ethyl)-3-methyl­pyridinium and mnt2− is maleonitrile­dithiol­ate], crystallizing with two anions and two cations in the asymmetric unit, has been synthesized. The NiIII atoms exhibit square-planar coordination geometry with four S atoms from two mnt2− ligands. The cations and anions form well segregated columnar stacks along the a axis. Weak Ni...S, S...S and π–π inter­actions between anions mediate the formation of one-dimensional zigzag chains of NiIII ions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806025281/gk2018sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806025281/gk2018Isup2.hkl
Contains datablock I

CCDC reference: 618202

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.010 Å
  • R factor = 0.068
  • wR factor = 0.174
  • Data-to-parameter ratio = 14.3

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C23 -C28 1.37 Ang. PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 10 PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C1 - C2 ... 1.43 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C3 - C4 ... 1.43 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C5 - C6 ... 1.42 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C7 - C8 ... 1.42 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C9 - C10 ... 1.42 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C13 - C14 ... 1.42 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C15 - C16 ... 1.42 Ang.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SMART; data reduction: SAINT (Bruker, 2000); program(s) used to solve structure: SHELXTL (Bruker, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

3-Methyl-1-(1-phenylethyl)pyridinium bis(1,2-dicyanoethene-1,2-dithiolato)nickel(III) top
Crystal data top
(C14H16N)[Ni(C4N2S2)2]Z = 4
Mr = 537.35F(000) = 1100
Triclinic, P1Dx = 1.479 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 7.006 (2) ÅCell parameters from 995 reflections
b = 14.897 (4) Åθ = 2.6–26.5°
c = 23.997 (6) ŵ = 1.17 mm1
α = 79.960 (11)°T = 293 K
β = 81.661 (10)°Block, black
γ = 80.280 (11)°0.39 × 0.31 × 0.25 mm
V = 2413.5 (11) Å3
Data collection top
Bruker SMART CCD area-detector
diffractometer
8337 independent reflections
Radiation source: fine-focus sealed tube5250 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.036
φ and ω scansθmax = 25.0°, θmin = 2.1°
Absorption correction: multi-scan
(SADABS, Bruker, 2000)
h = 88
Tmin = 0.656, Tmax = 0.748k = 1217
11998 measured reflectionsl = 2828
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)] = 0.068Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.174H-atom parameters constrained
S = 1.05 w = 1/[σ2(Fo2) + (0.08P)2]
where P = (Fo2 + 2Fc2)/3
8337 reflections(Δ/σ)max = 0.008
581 parametersΔρmax = 0.78 e Å3
312 restraintsΔρmin = 0.64 e Å3
Special details top

Experimental. IR data (KBr,cm-1): 3085(w); 3030(w); 2989(w); 2924(w); 2855(w); 2207(s); 1630(s); 1561(m); 1543(m); 1498(s); 1449(s); 1387(m); 1333(s); 1241(s); 1192(s); 1159(m); 1142(m);1055(m); 1028(m); 916(m); 886(m); 804(m); 793(m); 765(m); 717(m); 695(m); 685(m); 584(m); 525(s); 503(s).

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
Ni10.20840 (10)0.50294 (5)0.04660 (3)0.0520 (2)
Ni20.24806 (10)0.07631 (5)0.47818 (3)0.0531 (2)
S10.3140 (2)0.36494 (11)0.08327 (6)0.0634 (5)
S20.3044 (2)0.47544 (10)0.03901 (6)0.0553 (4)
S30.1184 (2)0.64434 (11)0.01180 (6)0.0544 (4)
S40.1008 (2)0.52517 (11)0.13223 (6)0.0599 (4)
S50.3047 (2)0.05781 (11)0.39068 (7)0.0618 (4)
S60.2204 (2)0.22353 (11)0.45621 (7)0.0663 (5)
S70.1828 (2)0.09420 (12)0.56570 (7)0.0685 (5)
S80.2711 (2)0.07045 (11)0.49912 (7)0.0604 (4)
N10.5774 (8)0.1447 (4)0.0425 (2)0.0797 (15)
N20.5518 (8)0.2818 (4)0.1150 (2)0.0702 (14)
N30.1353 (8)0.8624 (4)0.0602 (2)0.0808 (16)
N40.1380 (8)0.7128 (4)0.2129 (2)0.0845 (16)
N50.3515 (11)0.1875 (5)0.2454 (3)0.1032 (18)
N60.2160 (10)0.4073 (5)0.3321 (3)0.0975 (18)
N70.1114 (10)0.0399 (5)0.7100 (3)0.1012 (18)
N80.2354 (9)0.2560 (4)0.6222 (3)0.0867 (17)
N90.3630 (7)0.9731 (3)0.14166 (19)0.0585 (9)
N100.6522 (8)0.5345 (4)0.3149 (2)0.0713 (10)
C10.5016 (9)0.2194 (5)0.0348 (3)0.0612 (12)
C20.4105 (8)0.3134 (4)0.0253 (2)0.0569 (11)
C30.4048 (8)0.3615 (4)0.0282 (2)0.0552 (11)
C40.4855 (9)0.3182 (4)0.0769 (3)0.0582 (12)
C50.0678 (9)0.7866 (5)0.0647 (2)0.0628 (13)
C60.0134 (8)0.6917 (4)0.0720 (2)0.0580 (11)
C70.0064 (8)0.6407 (4)0.1234 (2)0.0584 (11)
C80.0732 (9)0.6800 (5)0.1733 (3)0.0651 (13)
C90.3239 (10)0.1796 (5)0.2938 (3)0.0749 (14)
C100.2943 (9)0.1682 (4)0.3541 (3)0.0666 (12)
C110.2532 (9)0.2407 (5)0.3835 (3)0.0670 (12)
C120.2337 (10)0.3328 (5)0.3555 (3)0.0736 (14)
C130.1432 (10)0.0283 (5)0.6613 (3)0.0768 (14)
C140.1850 (9)0.0154 (5)0.6010 (3)0.0691 (12)
C150.2247 (9)0.0889 (5)0.5720 (3)0.0666 (12)
C160.2298 (9)0.1820 (5)0.5993 (3)0.0699 (14)
C170.3535 (9)0.9534 (4)0.0898 (2)0.0617 (11)
H170.44130.90580.07610.074*
C180.2186 (9)1.0017 (4)0.0573 (2)0.0643 (12)
H180.21200.98700.02160.077*
C190.0897 (9)1.0732 (4)0.0773 (2)0.0648 (12)
H190.00471.10660.05520.078*
C200.1014 (9)1.0948 (4)0.1297 (2)0.0622 (11)
C210.2380 (9)1.0425 (4)0.1615 (2)0.0585 (11)
H210.24491.05510.19770.070*
C220.5110 (9)0.9167 (4)0.1773 (2)0.0637 (11)
H220.56950.86340.15850.076*
C230.4104 (10)0.8802 (4)0.2355 (3)0.0666 (11)
C240.2456 (10)0.8397 (4)0.2383 (3)0.0731 (12)
H240.19570.83650.20500.088*
C250.1537 (11)0.8039 (5)0.2905 (3)0.0801 (13)
H250.04270.77640.29250.096*
C260.2288 (11)0.8097 (5)0.3389 (3)0.0816 (14)
H260.16640.78660.37400.098*
C270.3895 (11)0.8475 (5)0.3370 (3)0.0795 (13)
H270.43970.84950.37050.095*
C280.4811 (10)0.8840 (4)0.2848 (3)0.0732 (12)
H280.59200.91130.28340.088*
C290.6695 (10)0.9728 (5)0.1778 (3)0.0777 (17)
H29A0.72160.99360.13930.117*
H29B0.77130.93560.19790.117*
H29C0.61681.02510.19650.117*
C300.0354 (10)1.1738 (4)0.1527 (3)0.0762 (18)
H30A0.16401.17490.14300.114*
H30B0.01041.23100.13640.114*
H30C0.03931.16550.19340.114*
C310.5252 (10)0.6000 (5)0.2893 (2)0.0710 (12)
H310.47930.65350.30510.085*
C320.4631 (10)0.5887 (5)0.2406 (3)0.0747 (12)
H320.37220.63360.22310.090*
C330.5347 (10)0.5109 (5)0.2171 (3)0.0750 (12)
H330.49500.50370.18300.090*
C340.6629 (10)0.4441 (5)0.2431 (3)0.0754 (12)
C350.7193 (10)0.4575 (5)0.2921 (3)0.0725 (12)
H350.80700.41210.31060.087*
C360.7229 (11)0.5460 (5)0.3694 (3)0.0845 (12)
H360.78670.48550.38590.101*
C370.5499 (13)0.5739 (6)0.4107 (3)0.0953 (13)
C380.4129 (13)0.5167 (6)0.4259 (3)0.1024 (15)
H380.42890.46320.40960.123*
C390.2487 (13)0.5353 (6)0.4651 (3)0.1128 (16)
H390.15640.49550.47600.135*
C400.2329 (15)0.6163 (7)0.4864 (3)0.1167 (17)
H400.11980.63430.50970.140*
C410.3699 (14)0.6701 (7)0.4755 (3)0.1150 (16)
H410.35700.72070.49440.138*
C420.5328 (14)0.6523 (6)0.4364 (3)0.1075 (15)
H420.62710.69140.42760.129*
C430.8721 (12)0.6082 (6)0.3555 (3)0.102 (2)
H43A0.97920.58220.33070.153*
H43B0.91810.61570.39000.153*
H43C0.81600.66710.33690.153*
C440.7439 (12)0.3567 (5)0.2192 (3)0.102 (2)
H44A0.67110.35160.18920.152*
H44B0.73390.30470.24880.152*
H44C0.87840.35800.20430.152*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni10.0501 (5)0.0544 (5)0.0514 (4)0.0117 (4)0.0018 (3)0.0102 (4)
Ni20.0437 (4)0.0569 (5)0.0579 (5)0.0015 (4)0.0018 (3)0.0189 (4)
S10.0712 (11)0.0611 (10)0.0527 (9)0.0056 (8)0.0021 (8)0.0064 (8)
S20.0567 (9)0.0550 (10)0.0542 (9)0.0108 (8)0.0010 (7)0.0106 (8)
S30.0513 (9)0.0593 (10)0.0498 (8)0.0074 (7)0.0039 (7)0.0090 (7)
S40.0660 (10)0.0615 (10)0.0478 (8)0.0070 (8)0.0012 (7)0.0051 (8)
S50.0665 (10)0.0550 (10)0.0645 (9)0.0030 (8)0.0001 (8)0.0227 (8)
S60.0727 (11)0.0589 (10)0.0672 (10)0.0018 (9)0.0018 (8)0.0255 (8)
S70.0676 (11)0.0741 (12)0.0627 (9)0.0033 (9)0.0048 (8)0.0249 (9)
S80.0573 (10)0.0582 (10)0.0641 (9)0.0051 (8)0.0010 (8)0.0155 (8)
N10.081 (3)0.069 (3)0.080 (3)0.003 (3)0.003 (3)0.006 (3)
N20.084 (3)0.063 (3)0.063 (3)0.011 (3)0.003 (3)0.016 (3)
N30.085 (3)0.073 (3)0.069 (3)0.006 (3)0.011 (3)0.004 (3)
N40.088 (4)0.096 (4)0.063 (3)0.001 (3)0.005 (3)0.019 (3)
N50.136 (4)0.101 (4)0.076 (3)0.025 (3)0.006 (4)0.019 (3)
N60.109 (4)0.077 (4)0.104 (4)0.015 (3)0.010 (3)0.006 (3)
N70.106 (4)0.119 (4)0.076 (3)0.016 (3)0.006 (3)0.011 (4)
N80.080 (3)0.087 (4)0.087 (4)0.015 (3)0.006 (3)0.003 (3)
N90.0677 (19)0.0535 (19)0.0521 (17)0.0037 (16)0.0034 (16)0.0157 (16)
N100.088 (2)0.068 (2)0.0553 (18)0.0007 (18)0.0064 (17)0.0135 (17)
C10.061 (3)0.058 (3)0.063 (2)0.012 (2)0.000 (2)0.007 (2)
C20.056 (2)0.055 (2)0.060 (2)0.013 (2)0.002 (2)0.009 (2)
C30.055 (2)0.055 (2)0.058 (2)0.015 (2)0.002 (2)0.010 (2)
C40.061 (3)0.056 (3)0.060 (2)0.016 (2)0.002 (2)0.011 (2)
C50.059 (3)0.067 (3)0.056 (2)0.001 (2)0.003 (2)0.009 (2)
C60.053 (2)0.066 (2)0.052 (2)0.005 (2)0.003 (2)0.012 (2)
C70.055 (2)0.068 (3)0.050 (2)0.006 (2)0.001 (2)0.012 (2)
C80.064 (3)0.074 (3)0.053 (2)0.002 (2)0.001 (2)0.013 (2)
C90.091 (3)0.075 (3)0.065 (3)0.019 (3)0.006 (3)0.021 (3)
C100.075 (3)0.068 (3)0.062 (2)0.017 (2)0.007 (2)0.019 (2)
C110.071 (3)0.066 (3)0.067 (3)0.013 (2)0.008 (2)0.015 (2)
C120.078 (3)0.069 (3)0.075 (3)0.014 (3)0.008 (2)0.013 (3)
C130.070 (3)0.095 (3)0.065 (3)0.014 (3)0.002 (3)0.012 (3)
C140.059 (2)0.088 (3)0.061 (2)0.014 (2)0.003 (2)0.011 (2)
C150.054 (2)0.083 (3)0.063 (3)0.014 (2)0.003 (2)0.010 (2)
C160.059 (3)0.084 (3)0.066 (3)0.015 (3)0.003 (2)0.010 (3)
C170.071 (2)0.058 (2)0.053 (2)0.0031 (19)0.0044 (19)0.0167 (19)
C180.073 (2)0.063 (2)0.054 (2)0.005 (2)0.001 (2)0.016 (2)
C190.071 (2)0.063 (2)0.056 (2)0.005 (2)0.002 (2)0.012 (2)
C200.070 (2)0.058 (2)0.055 (2)0.0042 (19)0.0069 (19)0.0159 (19)
C210.068 (2)0.055 (2)0.050 (2)0.0055 (19)0.0055 (19)0.0177 (19)
C220.074 (2)0.057 (2)0.0573 (19)0.0030 (18)0.0028 (19)0.0156 (18)
C230.081 (2)0.055 (2)0.0599 (18)0.0014 (18)0.0030 (19)0.0150 (18)
C240.084 (3)0.060 (2)0.066 (2)0.001 (2)0.004 (2)0.010 (2)
C250.090 (3)0.065 (2)0.074 (2)0.004 (2)0.009 (2)0.008 (2)
C260.097 (3)0.064 (2)0.070 (2)0.006 (2)0.012 (2)0.011 (2)
C270.101 (3)0.062 (2)0.068 (2)0.004 (2)0.004 (2)0.016 (2)
C280.092 (3)0.058 (2)0.065 (2)0.003 (2)0.001 (2)0.016 (2)
C290.078 (4)0.078 (4)0.077 (3)0.015 (3)0.004 (3)0.013 (3)
C300.081 (4)0.062 (3)0.075 (3)0.005 (3)0.012 (3)0.016 (3)
C310.086 (3)0.066 (2)0.056 (2)0.001 (2)0.005 (2)0.011 (2)
C320.087 (3)0.072 (3)0.058 (2)0.002 (2)0.005 (2)0.009 (2)
C330.090 (3)0.073 (3)0.059 (2)0.005 (2)0.002 (2)0.015 (2)
C340.091 (3)0.067 (2)0.065 (2)0.002 (2)0.004 (2)0.020 (2)
C350.086 (2)0.065 (2)0.062 (2)0.001 (2)0.001 (2)0.014 (2)
C360.105 (3)0.084 (2)0.062 (2)0.002 (2)0.013 (2)0.015 (2)
C370.123 (3)0.095 (3)0.064 (2)0.010 (2)0.011 (2)0.023 (2)
C380.126 (3)0.108 (3)0.066 (2)0.014 (3)0.008 (2)0.028 (2)
C390.134 (3)0.119 (3)0.074 (3)0.019 (3)0.006 (3)0.023 (3)
C400.139 (4)0.118 (3)0.076 (3)0.027 (3)0.003 (3)0.022 (3)
C410.146 (4)0.108 (3)0.077 (3)0.023 (3)0.004 (3)0.023 (3)
C420.139 (3)0.101 (3)0.073 (2)0.013 (3)0.008 (2)0.020 (2)
C430.115 (4)0.110 (4)0.085 (4)0.030 (4)0.018 (4)0.007 (4)
C440.125 (5)0.079 (4)0.097 (4)0.004 (4)0.008 (4)0.032 (4)
Geometric parameters (Å, º) top
Ni1—S12.1430 (18)C21—H210.9300
Ni1—S42.1458 (16)C22—C291.501 (8)
Ni1—S32.1501 (18)C22—C231.524 (8)
Ni1—S22.1543 (16)C22—H220.9800
Ni2—S52.1367 (17)C23—C281.361 (9)
Ni2—S72.1369 (18)C23—C241.378 (9)
Ni2—S82.1400 (19)C24—C251.383 (8)
Ni2—S62.1468 (19)C24—H240.9300
S1—C21.704 (6)C25—C261.363 (9)
S2—C31.714 (6)C25—H250.9300
S3—C61.732 (6)C26—C271.333 (10)
S4—C71.724 (6)C26—H260.9300
S5—C101.719 (7)C27—C281.388 (8)
S6—C111.707 (6)C27—H270.9300
S7—C141.701 (7)C28—H280.9300
S8—C151.713 (6)C29—H29A0.9600
N1—C11.146 (7)C29—H29B0.9600
N2—C41.144 (7)C29—H29C0.9600
N3—C51.142 (7)C30—H30A0.9600
N4—C81.143 (7)C30—H30B0.9600
N5—C91.139 (8)C30—H30C0.9600
N6—C121.149 (8)C31—C321.353 (8)
N7—C131.147 (8)C31—H310.9300
N8—C161.140 (8)C32—C331.364 (8)
N9—C171.341 (7)C32—H320.9300
N9—C211.344 (7)C33—C341.353 (9)
N9—C221.491 (7)C33—H330.9300
N10—C311.332 (7)C34—C351.349 (9)
N10—C351.340 (7)C34—C441.505 (9)
N10—C361.511 (8)C35—H350.9300
C1—C21.432 (8)C36—C431.477 (10)
C2—C31.360 (8)C36—C371.499 (10)
C3—C41.431 (8)C36—H360.9800
C5—C61.423 (9)C37—C381.358 (11)
C6—C71.329 (8)C37—C421.395 (11)
C7—C81.426 (8)C38—C391.398 (10)
C9—C101.414 (8)C38—H380.9300
C10—C111.360 (8)C39—C401.372 (12)
C11—C121.412 (9)C39—H390.9300
C13—C141.419 (9)C40—C411.321 (13)
C14—C151.367 (9)C40—H400.9300
C15—C161.425 (9)C41—C421.389 (10)
C17—C181.344 (8)C41—H410.9300
C17—H170.9300C42—H420.9300
C18—C191.382 (8)C43—H43A0.9600
C18—H180.9300C43—H43B0.9600
C19—C201.369 (8)C43—H43C0.9600
C19—H190.9300C44—H44A0.9600
C20—C211.363 (8)C44—H44B0.9600
C20—C301.517 (8)C44—H44C0.9600
S1—Ni1—S486.12 (6)C28—C23—C22122.1 (7)
S1—Ni1—S3176.16 (7)C24—C23—C22119.1 (6)
S4—Ni1—S392.94 (6)C23—C24—C25120.5 (7)
S1—Ni1—S292.65 (7)C23—C24—H24119.8
S4—Ni1—S2176.75 (7)C25—C24—H24119.8
S3—Ni1—S288.47 (6)C26—C25—C24118.8 (8)
S5—Ni2—S7178.32 (8)C26—C25—H25120.6
S5—Ni2—S887.33 (7)C24—C25—H25120.6
S7—Ni2—S892.33 (7)C27—C26—C25121.7 (7)
S5—Ni2—S692.09 (7)C27—C26—H26119.2
S7—Ni2—S688.22 (7)C25—C26—H26119.2
S8—Ni2—S6178.88 (8)C26—C27—C28119.5 (8)
C2—S1—Ni1103.3 (2)C26—C27—H27120.2
C3—S2—Ni1102.5 (2)C28—C27—H27120.2
C6—S3—Ni1102.2 (2)C23—C28—C27120.7 (7)
C7—S4—Ni1102.6 (2)C23—C28—H28119.7
C10—S5—Ni2104.0 (2)C27—C28—H28119.7
C11—S6—Ni2103.5 (2)C22—C29—H29A109.5
C14—S7—Ni2103.6 (2)C22—C29—H29B109.5
C15—S8—Ni2103.6 (3)H29A—C29—H29B109.5
C17—N9—C21120.0 (5)C22—C29—H29C109.5
C17—N9—C22119.5 (5)H29A—C29—H29C109.5
C21—N9—C22120.5 (5)H29B—C29—H29C109.5
C31—N10—C35120.1 (6)C20—C30—H30A109.5
C31—N10—C36120.7 (6)C20—C30—H30B109.5
C35—N10—C36119.2 (6)H30A—C30—H30B109.5
N1—C1—C2178.8 (7)C20—C30—H30C109.5
C3—C2—C1121.3 (6)H30A—C30—H30C109.5
C3—C2—S1120.5 (5)H30B—C30—H30C109.5
C1—C2—S1118.2 (4)N10—C31—C32120.0 (6)
C2—C3—C4120.5 (5)N10—C31—H31120.0
C2—C3—S2121.0 (5)C32—C31—H31120.0
C4—C3—S2118.5 (4)C31—C32—C33119.6 (7)
N2—C4—C3178.5 (7)C31—C32—H32120.2
N3—C5—C6178.2 (7)C33—C32—H32120.2
C7—C6—C5121.1 (5)C34—C33—C32120.5 (7)
C7—C6—S3121.1 (5)C34—C33—H33119.8
C5—C6—S3117.8 (4)C32—C33—H33119.8
C6—C7—C8121.3 (6)C35—C34—C33118.1 (6)
C6—C7—S4121.2 (5)C35—C34—C44119.6 (7)
C8—C7—S4117.5 (4)C33—C34—C44122.3 (7)
N4—C8—C7178.9 (7)N10—C35—C34121.7 (6)
N5—C9—C10178.5 (9)N10—C35—H35119.1
C11—C10—C9122.6 (6)C34—C35—H35119.1
C11—C10—S5119.4 (5)C43—C36—C37116.4 (7)
C9—C10—S5117.9 (5)C43—C36—N10108.9 (6)
C10—C11—C12121.8 (6)C37—C36—N10108.9 (6)
C10—C11—S6121.0 (5)C43—C36—H36107.4
C12—C11—S6117.2 (5)C37—C36—H36107.4
N6—C12—C11178.8 (8)N10—C36—H36107.4
N7—C13—C14179.1 (9)C38—C37—C42119.6 (8)
C15—C14—C13120.9 (7)C38—C37—C36118.0 (8)
C15—C14—S7120.8 (5)C42—C37—C36122.2 (9)
C13—C14—S7118.3 (6)C37—C38—C39122.5 (9)
C14—C15—C16123.2 (6)C37—C38—H38118.8
C14—C15—S8119.6 (5)C39—C38—H38118.8
C16—C15—S8117.1 (5)C40—C39—C38115.5 (10)
N8—C16—C15178.5 (8)C40—C39—H39122.3
N9—C17—C18120.8 (6)C38—C39—H39122.3
N9—C17—H17119.6C41—C40—C39123.5 (10)
C18—C17—H17119.6C41—C40—H40118.3
C17—C18—C19119.7 (6)C39—C40—H40118.3
C17—C18—H18120.2C40—C41—C42121.1 (10)
C19—C18—H18120.2C40—C41—H41119.5
C20—C19—C18119.8 (6)C42—C41—H41119.5
C20—C19—H19120.1C41—C42—C37117.6 (10)
C18—C19—H19120.1C41—C42—H42121.2
C21—C20—C19118.3 (6)C37—C42—H42121.2
C21—C20—C30120.4 (6)C36—C43—H43A109.5
C19—C20—C30121.3 (6)C36—C43—H43B109.5
N9—C21—C20121.5 (5)H43A—C43—H43B109.5
N9—C21—H21119.3C36—C43—H43C109.5
C20—C21—H21119.3H43A—C43—H43C109.5
N9—C22—C29108.5 (5)H43B—C43—H43C109.5
N9—C22—C23109.6 (5)C34—C44—H44A109.5
C29—C22—C23115.7 (6)C34—C44—H44B109.5
N9—C22—H22107.6H44A—C44—H44B109.5
C29—C22—H22107.6C34—C44—H44C109.5
C23—C22—H22107.6H44A—C44—H44C109.5
C28—C23—C24118.8 (6)H44B—C44—H44C109.5
 

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