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The title compound, [Fe(C20H18N)2], a new 1,1′-disubstituted ferrocenylketimine derivative, has been synthesized and characterized. All the bond lengths are within normal range.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806023129/om2027sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806023129/om2027Isup2.hkl
Contains datablock I

CCDC reference: 613798

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.038
  • wR factor = 0.104
  • Data-to-parameter ratio = 14.4

checkCIF/PLATON results

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Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.87 Ratio
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.781 1.000 Tmin(prime) and Tmax expected: 0.873 0.904 RR(prime) = 0.808 Please check that your absorption correction is appropriate. PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.81 PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.90 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.96 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C33 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C17 PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C20 PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C40
Alert level G ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 0.904 Tmax scaled 0.904 Tmin scaled 0.706
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2003); cell refinement: SAINT (Bruker, 2003); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.

1,1'-Bis{α-[(4-methylbenzyl)imino]benzyl}ferrocene top
Crystal data top
[Fe(C20H18N)2]Dx = 1.259 Mg m3
Mr = 600.56Melting point: 385 K
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
a = 10.827 (5) ÅCell parameters from 4881 reflections
b = 10.818 (5) Åθ = 2.4–24.8°
c = 27.055 (12) ŵ = 0.51 mm1
β = 91.947 (8)°T = 293 K
V = 3167 (3) Å3Block, red
Z = 40.26 × 0.24 × 0.20 mm
F(000) = 1264
Data collection top
Bruker SMART CCD area-detector
diffractometer
5575 independent reflections
Radiation source: fine-focus sealed tube3997 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.037
φ and ω scansθmax = 25.0°, θmin = 1.5°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1212
Tmin = 0.781, Tmax = 1.000k = 1112
15923 measured reflectionsl = 2232
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)] = 0.038Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.104H-atom parameters constrained
S = 1.02 w = 1/[σ2(Fo2) + (0.0499P)2 + 0.6967P]
where P = (Fo2 + 2Fc2)/3
5575 reflections(Δ/σ)max = 0.001
388 parametersΔρmax = 0.24 e Å3
0 restraintsΔρmin = 0.28 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
Fe10.50448 (3)0.88413 (3)0.843010 (12)0.03899 (13)
N10.23477 (18)0.73203 (19)0.77775 (7)0.0429 (5)
N20.44083 (19)0.78498 (18)0.97959 (7)0.0445 (5)
C10.4837 (2)0.8252 (2)0.77135 (9)0.0450 (6)
H1A0.43280.86480.74520.054*
C20.6092 (2)0.8505 (3)0.78281 (10)0.0559 (7)
H2A0.66010.91150.76610.067*
C30.6486 (2)0.7755 (3)0.82283 (11)0.0545 (7)
H3A0.73150.77460.83850.065*
C40.5478 (2)0.7015 (2)0.83640 (9)0.0430 (6)
H4A0.54870.64030.86310.052*
C50.4440 (2)0.7314 (2)0.80446 (8)0.0363 (5)
C60.3175 (2)0.6804 (2)0.80578 (8)0.0342 (5)
C70.2966 (2)0.5707 (2)0.83836 (8)0.0345 (5)
C80.2955 (2)0.5783 (2)0.88966 (9)0.0435 (6)
H8A0.31130.65360.90520.052*
C90.2711 (2)0.4747 (2)0.91777 (10)0.0508 (7)
H9A0.26960.48110.95200.061*
C100.2490 (2)0.3621 (2)0.89521 (10)0.0505 (7)
H10A0.23260.29270.91420.061*
C110.2512 (2)0.3529 (2)0.84445 (10)0.0484 (7)
H11A0.23670.27690.82920.058*
C120.2750 (2)0.4559 (2)0.81604 (9)0.0417 (6)
H12A0.27650.44870.78180.050*
C130.1045 (2)0.6952 (2)0.78037 (10)0.0510 (7)
H13A0.09610.62890.80420.061*
H13B0.07390.66610.74830.061*
C140.0325 (2)0.8066 (2)0.79592 (10)0.0445 (6)
C150.0231 (3)0.8358 (3)0.84548 (11)0.0630 (8)
H15A0.05520.78210.86950.076*
C160.0330 (3)0.9433 (4)0.85945 (13)0.0786 (10)
H16A0.03790.96160.89290.094*
C170.0830 (3)1.0259 (3)0.82468 (15)0.0741 (10)
C180.0765 (3)0.9936 (3)0.77567 (13)0.0682 (9)
H18A0.11061.04590.75160.082*
C190.0209 (2)0.8861 (3)0.76140 (10)0.0535 (7)
H19A0.01910.86640.72800.064*
C200.1398 (4)1.1475 (3)0.83996 (19)0.1321 (19)
H20A0.13661.15390.87540.198*
H20B0.22431.15090.82810.198*
H20C0.09461.21470.82610.198*
C210.3722 (2)0.9322 (2)0.89124 (9)0.0442 (6)
H21A0.29950.88280.89890.053*
C220.3782 (3)1.0214 (2)0.85336 (10)0.0558 (7)
H22A0.31051.04460.83020.067*
C230.4992 (3)1.0712 (3)0.85439 (10)0.0630 (9)
H23A0.52981.13450.83200.076*
C240.5689 (3)1.0124 (2)0.89307 (10)0.0518 (7)
H24A0.65591.02830.90200.062*
C250.4907 (2)0.9257 (2)0.91647 (9)0.0395 (6)
C260.5261 (2)0.8431 (2)0.95773 (8)0.0371 (6)
C270.6616 (2)0.8351 (2)0.97168 (8)0.0369 (5)
C280.7311 (2)0.7322 (2)0.96043 (10)0.0469 (6)
H28A0.69400.66600.94380.056*
C290.8551 (2)0.7269 (3)0.97371 (11)0.0577 (7)
H29A0.90130.65800.96530.069*
C300.9110 (3)0.8227 (3)0.99920 (11)0.0602 (8)
H30A0.99420.81821.00860.072*
C310.8429 (3)0.9251 (3)1.01062 (11)0.0585 (8)
H31A0.88030.99011.02800.070*
C320.7194 (2)0.9325 (2)0.99661 (9)0.0474 (6)
H32A0.67461.00311.00390.057*
C330.4772 (2)0.7053 (3)1.02147 (11)0.0597 (8)
H33A0.53490.74991.04310.072*
H33B0.51960.63321.00910.072*
C340.3698 (2)0.6632 (2)1.05098 (9)0.0404 (6)
C350.3920 (2)0.6195 (2)1.09865 (9)0.0454 (6)
H35A0.47190.62211.11240.054*
C360.2982 (2)0.5724 (2)1.12603 (10)0.0463 (6)
H36A0.31590.54411.15790.056*
C370.1783 (2)0.5661 (2)1.10718 (10)0.0473 (6)
C380.1557 (2)0.6112 (2)1.05997 (10)0.0505 (7)
H38A0.07570.60861.04640.061*
C390.2492 (2)0.6603 (2)1.03220 (10)0.0473 (6)
H39A0.23090.69151.00080.057*
C400.0771 (3)0.5107 (3)1.13703 (12)0.0726 (9)
H40A0.00050.51361.11820.109*
H40B0.06930.55691.16710.109*
H40C0.09720.42641.14490.109*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Fe10.0440 (2)0.0369 (2)0.0357 (2)0.00362 (16)0.00351 (15)0.00512 (16)
N10.0409 (12)0.0473 (12)0.0402 (12)0.0019 (10)0.0017 (10)0.0070 (10)
N20.0444 (12)0.0470 (12)0.0420 (12)0.0018 (10)0.0011 (10)0.0126 (10)
C10.0464 (15)0.0557 (16)0.0330 (13)0.0051 (13)0.0041 (11)0.0026 (12)
C20.0483 (16)0.0701 (19)0.0501 (17)0.0171 (14)0.0120 (13)0.0025 (15)
C30.0364 (15)0.0672 (19)0.0598 (18)0.0014 (13)0.0019 (13)0.0063 (15)
C40.0400 (14)0.0416 (14)0.0472 (15)0.0071 (11)0.0007 (12)0.0018 (12)
C50.0396 (14)0.0374 (13)0.0318 (13)0.0014 (11)0.0018 (10)0.0031 (11)
C60.0398 (13)0.0346 (13)0.0281 (12)0.0010 (10)0.0022 (10)0.0023 (10)
C70.0344 (13)0.0342 (12)0.0349 (13)0.0019 (10)0.0011 (10)0.0002 (10)
C80.0564 (16)0.0354 (13)0.0383 (14)0.0012 (12)0.0025 (12)0.0010 (11)
C90.0617 (17)0.0517 (17)0.0391 (15)0.0048 (13)0.0024 (13)0.0097 (13)
C100.0498 (16)0.0433 (16)0.0583 (18)0.0002 (12)0.0000 (14)0.0151 (13)
C110.0506 (16)0.0297 (14)0.0646 (19)0.0006 (11)0.0036 (14)0.0022 (13)
C120.0443 (14)0.0398 (15)0.0408 (14)0.0042 (11)0.0011 (11)0.0050 (12)
C130.0425 (15)0.0503 (16)0.0591 (18)0.0024 (12)0.0125 (13)0.0058 (13)
C140.0356 (14)0.0505 (16)0.0471 (16)0.0070 (11)0.0042 (12)0.0044 (13)
C150.070 (2)0.067 (2)0.0509 (18)0.0038 (16)0.0084 (15)0.0018 (16)
C160.095 (3)0.084 (3)0.057 (2)0.015 (2)0.0126 (19)0.0190 (19)
C170.070 (2)0.0504 (19)0.104 (3)0.0097 (16)0.035 (2)0.001 (2)
C180.0622 (19)0.063 (2)0.081 (2)0.0109 (16)0.0197 (17)0.0227 (18)
C190.0492 (16)0.0628 (18)0.0489 (16)0.0067 (14)0.0055 (13)0.0098 (15)
C200.154 (4)0.058 (2)0.191 (5)0.005 (2)0.096 (4)0.013 (3)
C210.0515 (15)0.0386 (14)0.0423 (15)0.0109 (12)0.0016 (12)0.0020 (12)
C220.075 (2)0.0417 (15)0.0499 (17)0.0176 (14)0.0134 (15)0.0002 (13)
C230.102 (3)0.0355 (15)0.0509 (18)0.0095 (15)0.0110 (17)0.0121 (13)
C240.0690 (18)0.0390 (14)0.0467 (16)0.0143 (13)0.0094 (14)0.0077 (12)
C250.0514 (15)0.0306 (12)0.0361 (13)0.0010 (11)0.0026 (11)0.0011 (10)
C260.0460 (14)0.0324 (12)0.0328 (13)0.0015 (11)0.0017 (11)0.0025 (10)
C270.0442 (14)0.0375 (13)0.0292 (12)0.0023 (11)0.0023 (11)0.0043 (11)
C280.0512 (16)0.0416 (15)0.0480 (16)0.0006 (12)0.0003 (13)0.0017 (12)
C290.0522 (17)0.0496 (17)0.072 (2)0.0094 (14)0.0076 (15)0.0075 (15)
C300.0420 (16)0.065 (2)0.073 (2)0.0074 (15)0.0043 (15)0.0173 (17)
C310.0573 (18)0.0555 (18)0.0619 (19)0.0157 (15)0.0103 (15)0.0015 (15)
C320.0502 (16)0.0459 (15)0.0462 (15)0.0001 (12)0.0018 (13)0.0042 (13)
C330.0432 (16)0.077 (2)0.0594 (18)0.0052 (14)0.0050 (14)0.0319 (16)
C340.0392 (14)0.0381 (13)0.0441 (15)0.0031 (11)0.0047 (11)0.0067 (12)
C350.0392 (14)0.0487 (15)0.0480 (15)0.0026 (12)0.0019 (12)0.0086 (13)
C360.0504 (16)0.0472 (15)0.0418 (14)0.0090 (12)0.0073 (12)0.0096 (12)
C370.0456 (15)0.0385 (14)0.0584 (18)0.0034 (12)0.0130 (13)0.0001 (13)
C380.0360 (14)0.0558 (17)0.0597 (17)0.0009 (12)0.0001 (13)0.0002 (15)
C390.0462 (15)0.0543 (16)0.0411 (15)0.0032 (13)0.0029 (12)0.0051 (13)
C400.0596 (19)0.075 (2)0.085 (2)0.0040 (16)0.0253 (17)0.0117 (18)
Geometric parameters (Å, º) top
Fe1—C212.037 (3)C17—C201.516 (5)
Fe1—C42.040 (3)C18—C191.371 (4)
Fe1—C32.043 (3)C18—H18A0.9300
Fe1—C222.045 (3)C19—H19A0.9300
Fe1—C242.045 (3)C20—H20A0.9600
Fe1—C12.046 (3)C20—H20B0.9600
Fe1—C232.048 (3)C20—H20C0.9600
Fe1—C252.048 (3)C21—C221.411 (4)
Fe1—C22.048 (3)C21—C251.434 (3)
Fe1—C52.050 (2)C21—H21A0.9800
N1—C61.282 (3)C22—C231.416 (4)
N1—C131.470 (3)C22—H22A0.9800
N2—C261.278 (3)C23—C241.420 (3)
N2—C331.467 (3)C23—H23A0.9800
C1—C21.410 (4)C24—C251.426 (3)
C1—C51.430 (3)C24—H24A0.9800
C1—H1A0.9800C25—C261.471 (3)
C2—C31.408 (4)C26—C271.505 (3)
C2—H2A0.9800C27—C281.384 (3)
C3—C41.412 (4)C27—C321.388 (3)
C3—H3A0.9800C28—C291.379 (4)
C4—C51.431 (3)C28—H28A0.9300
C4—H4A0.9800C29—C301.374 (4)
C5—C61.478 (3)C29—H29A0.9300
C6—C71.500 (3)C30—C311.371 (4)
C7—C81.391 (3)C30—H30A0.9300
C7—C121.397 (3)C31—C321.379 (4)
C8—C91.385 (3)C31—H31A0.9300
C8—H8A0.9300C32—H32A0.9300
C9—C101.380 (4)C33—C341.503 (4)
C9—H9A0.9300C33—H33A0.9700
C10—C111.378 (4)C33—H33B0.9700
C10—H10A0.9300C34—C391.385 (3)
C11—C121.383 (4)C34—C351.387 (3)
C11—H11A0.9300C35—C361.376 (3)
C12—H12A0.9300C35—H35A0.9300
C13—C141.503 (4)C36—C371.380 (4)
C13—H13A0.9700C36—H36A0.9300
C13—H13B0.9700C37—C381.381 (4)
C14—C191.382 (3)C37—C401.507 (4)
C14—C151.385 (4)C38—C391.387 (4)
C15—C161.372 (5)C38—H38A0.9300
C15—H15A0.9300C39—H39A0.9300
C16—C171.393 (5)C40—H40A0.9600
C16—H16A0.9300C40—H40B0.9600
C17—C181.375 (5)C40—H40C0.9600
C21—Fe1—C4118.17 (11)C19—C14—C13121.3 (2)
C21—Fe1—C3151.40 (11)C15—C14—C13120.7 (2)
C4—Fe1—C340.46 (10)C16—C15—C14120.6 (3)
C21—Fe1—C2240.45 (11)C16—C15—H15A119.7
C4—Fe1—C22150.75 (12)C14—C15—H15A119.7
C3—Fe1—C22167.20 (12)C15—C16—C17121.5 (3)
C21—Fe1—C2468.51 (11)C15—C16—H16A119.2
C4—Fe1—C24129.87 (10)C17—C16—H16A119.2
C3—Fe1—C24108.74 (12)C18—C17—C16117.2 (3)
C22—Fe1—C2468.33 (12)C18—C17—C20121.2 (4)
C21—Fe1—C1129.00 (10)C16—C17—C20121.6 (4)
C4—Fe1—C168.50 (10)C19—C18—C17121.6 (3)
C3—Fe1—C168.15 (11)C19—C18—H18A119.2
C22—Fe1—C1107.66 (11)C17—C18—H18A119.2
C24—Fe1—C1149.66 (10)C18—C19—C14121.0 (3)
C21—Fe1—C2368.13 (12)C18—C19—H19A119.5
C4—Fe1—C23167.93 (11)C14—C19—H19A119.5
C3—Fe1—C23129.38 (13)C17—C20—H20A109.5
C22—Fe1—C2340.47 (12)C17—C20—H20B109.5
C24—Fe1—C2340.59 (10)H20A—C20—H20B109.5
C1—Fe1—C23116.58 (11)C17—C20—H20C109.5
C21—Fe1—C2541.09 (9)H20A—C20—H20C109.5
C4—Fe1—C25108.81 (10)H20B—C20—H20C109.5
C3—Fe1—C25117.87 (10)C22—C21—C25108.5 (2)
C22—Fe1—C2568.67 (10)C22—C21—Fe170.06 (16)
C24—Fe1—C2540.77 (10)C25—C21—Fe169.86 (15)
C1—Fe1—C25168.14 (10)C22—C21—H21A125.8
C23—Fe1—C2568.51 (10)C25—C21—H21A125.8
C21—Fe1—C2167.08 (10)Fe1—C21—H21A125.8
C4—Fe1—C267.86 (11)C21—C22—C23108.1 (2)
C3—Fe1—C240.25 (11)C21—C22—Fe169.50 (14)
C22—Fe1—C2128.96 (12)C23—C22—Fe169.89 (17)
C24—Fe1—C2117.50 (12)C21—C22—H22A125.9
C1—Fe1—C240.30 (10)C23—C22—H22A125.9
C23—Fe1—C2108.31 (12)Fe1—C22—H22A125.9
C25—Fe1—C2150.60 (10)C22—C23—C24108.2 (2)
C21—Fe1—C5108.21 (10)C22—C23—Fe169.64 (15)
C4—Fe1—C540.97 (9)C24—C23—Fe169.58 (15)
C3—Fe1—C568.51 (10)C22—C23—H23A125.9
C22—Fe1—C5116.86 (11)C24—C23—H23A125.9
C24—Fe1—C5168.51 (9)Fe1—C23—H23A125.9
C1—Fe1—C540.86 (9)C23—C24—C25108.3 (2)
C23—Fe1—C5149.66 (10)C23—C24—Fe169.82 (15)
C25—Fe1—C5129.67 (10)C25—C24—Fe169.74 (14)
C2—Fe1—C568.16 (10)C23—C24—H24A125.9
C6—N1—C13120.4 (2)C25—C24—H24A125.9
C26—N2—C33117.9 (2)Fe1—C24—H24A125.9
C2—C1—C5107.9 (2)C24—C25—C21106.9 (2)
C2—C1—Fe169.95 (15)C24—C25—C26126.4 (2)
C5—C1—Fe169.71 (14)C21—C25—C26126.6 (2)
C2—C1—H1A126.0C24—C25—Fe169.49 (14)
C5—C1—H1A126.0C21—C25—Fe169.05 (14)
Fe1—C1—H1A126.0C26—C25—Fe1125.24 (17)
C3—C2—C1108.8 (2)N2—C26—C25118.4 (2)
C3—C2—Fe169.66 (16)N2—C26—C27124.7 (2)
C1—C2—Fe169.75 (15)C25—C26—C27116.9 (2)
C3—C2—H2A125.6C28—C27—C32118.5 (2)
C1—C2—H2A125.6C28—C27—C26121.6 (2)
Fe1—C2—H2A125.6C32—C27—C26119.9 (2)
C2—C3—C4108.1 (2)C29—C28—C27120.5 (2)
C2—C3—Fe170.09 (16)C29—C28—H28A119.7
C4—C3—Fe169.66 (15)C27—C28—H28A119.7
C2—C3—H3A126.0C30—C29—C28120.5 (3)
C4—C3—H3A126.0C30—C29—H29A119.7
Fe1—C3—H3A126.0C28—C29—H29A119.7
C3—C4—C5108.2 (2)C31—C30—C29119.5 (3)
C3—C4—Fe169.88 (15)C31—C30—H30A120.3
C5—C4—Fe169.88 (13)C29—C30—H30A120.3
C3—C4—H4A125.9C30—C31—C32120.5 (3)
C5—C4—H4A125.9C30—C31—H31A119.7
Fe1—C4—H4A125.9C32—C31—H31A119.7
C1—C5—C4107.0 (2)C31—C32—C27120.4 (3)
C1—C5—C6125.4 (2)C31—C32—H32A119.8
C4—C5—C6127.6 (2)C27—C32—H32A119.8
C1—C5—Fe169.43 (14)N2—C33—C34113.3 (2)
C4—C5—Fe169.15 (13)N2—C33—H33A108.9
C6—C5—Fe1124.67 (16)C34—C33—H33A108.9
N1—C6—C5116.9 (2)N2—C33—H33B108.9
N1—C6—C7125.2 (2)C34—C33—H33B108.9
C5—C6—C7117.91 (19)H33A—C33—H33B107.7
C8—C7—C12118.5 (2)C39—C34—C35117.7 (2)
C8—C7—C6123.1 (2)C39—C34—C33123.3 (2)
C12—C7—C6118.4 (2)C35—C34—C33119.0 (2)
C9—C8—C7120.5 (2)C36—C35—C34121.3 (2)
C9—C8—H8A119.7C36—C35—H35A119.4
C7—C8—H8A119.7C34—C35—H35A119.4
C10—C9—C8120.3 (2)C35—C36—C37121.5 (2)
C10—C9—H9A119.8C35—C36—H36A119.3
C8—C9—H9A119.8C37—C36—H36A119.3
C11—C10—C9119.7 (2)C36—C37—C38117.3 (2)
C11—C10—H10A120.1C36—C37—C40120.9 (3)
C9—C10—H10A120.1C38—C37—C40121.8 (3)
C10—C11—C12120.4 (2)C37—C38—C39121.8 (2)
C10—C11—H11A119.8C37—C38—H38A119.1
C12—C11—H11A119.8C39—C38—H38A119.1
C11—C12—C7120.5 (2)C34—C39—C38120.4 (2)
C11—C12—H12A119.8C34—C39—H39A119.8
C7—C12—H12A119.8C38—C39—H39A119.8
N1—C13—C14107.7 (2)C37—C40—H40A109.5
N1—C13—H13A110.2C37—C40—H40B109.5
C14—C13—H13A110.2H40A—C40—H40B109.5
N1—C13—H13B110.2C37—C40—H40C109.5
C14—C13—H13B110.2H40A—C40—H40C109.5
H13A—C13—H13B108.5H40B—C40—H40C109.5
C19—C14—C15118.0 (3)
C21—Fe1—C1—C2169.80 (16)C4—Fe1—C21—C22153.82 (16)
C4—Fe1—C1—C280.69 (18)C3—Fe1—C21—C22171.3 (2)
C3—Fe1—C1—C237.00 (17)C24—Fe1—C21—C2281.38 (17)
C22—Fe1—C1—C2130.14 (18)C1—Fe1—C21—C2269.6 (2)
C24—Fe1—C1—C253.0 (3)C23—Fe1—C21—C2237.55 (16)
C23—Fe1—C1—C287.3 (2)C25—Fe1—C21—C22119.5 (2)
C25—Fe1—C1—C2159.8 (4)C2—Fe1—C21—C2238.8 (5)
C5—Fe1—C1—C2119.0 (2)C5—Fe1—C21—C22110.33 (17)
C21—Fe1—C1—C571.23 (18)C4—Fe1—C21—C2586.70 (16)
C4—Fe1—C1—C538.27 (14)C3—Fe1—C21—C2551.9 (3)
C3—Fe1—C1—C581.96 (16)C22—Fe1—C21—C25119.5 (2)
C22—Fe1—C1—C5110.89 (16)C24—Fe1—C21—C2538.10 (14)
C24—Fe1—C1—C5171.99 (19)C1—Fe1—C21—C25170.89 (14)
C23—Fe1—C1—C5153.72 (15)C23—Fe1—C21—C2581.93 (15)
C25—Fe1—C1—C540.8 (5)C2—Fe1—C21—C25158.3 (4)
C2—Fe1—C1—C5119.0 (2)C5—Fe1—C21—C25130.19 (14)
C5—C1—C2—C30.7 (3)C25—C21—C22—C230.1 (3)
Fe1—C1—C2—C358.9 (2)Fe1—C21—C22—C2359.4 (2)
C5—C1—C2—Fe159.60 (18)C25—C21—C22—Fe159.51 (17)
C21—Fe1—C2—C3158.1 (4)C4—Fe1—C22—C2152.8 (3)
C4—Fe1—C2—C337.75 (15)C3—Fe1—C22—C21161.0 (4)
C22—Fe1—C2—C3170.32 (16)C24—Fe1—C22—C2181.86 (17)
C24—Fe1—C2—C386.89 (18)C1—Fe1—C22—C21130.13 (16)
C1—Fe1—C2—C3120.2 (2)C23—Fe1—C22—C21119.4 (2)
C23—Fe1—C2—C3130.05 (17)C25—Fe1—C22—C2137.89 (15)
C25—Fe1—C2—C351.5 (3)C2—Fe1—C22—C21169.61 (15)
C5—Fe1—C2—C382.10 (17)C5—Fe1—C22—C2186.89 (17)
C21—Fe1—C2—C138.0 (5)C21—Fe1—C22—C23119.4 (2)
C4—Fe1—C2—C182.42 (17)C4—Fe1—C22—C23172.1 (2)
C3—Fe1—C2—C1120.2 (2)C3—Fe1—C22—C2341.7 (6)
C22—Fe1—C2—C169.5 (2)C24—Fe1—C22—C2337.51 (16)
C24—Fe1—C2—C1152.94 (15)C1—Fe1—C22—C23110.50 (17)
C23—Fe1—C2—C1109.78 (17)C25—Fe1—C22—C2381.47 (17)
C25—Fe1—C2—C1171.68 (18)C2—Fe1—C22—C2371.0 (2)
C5—Fe1—C2—C138.07 (15)C5—Fe1—C22—C23153.74 (15)
C1—C2—C3—C40.6 (3)C21—C22—C23—C240.1 (3)
Fe1—C2—C3—C459.54 (19)Fe1—C22—C23—C2459.1 (2)
C1—C2—C3—Fe158.95 (19)C21—C22—C23—Fe159.19 (18)
C21—Fe1—C3—C2170.0 (2)C21—Fe1—C23—C2237.53 (16)
C4—Fe1—C3—C2119.1 (2)C4—Fe1—C23—C22161.3 (5)
C22—Fe1—C3—C236.2 (5)C3—Fe1—C23—C22169.02 (16)
C24—Fe1—C3—C2110.72 (16)C24—Fe1—C23—C22119.6 (3)
C1—Fe1—C3—C237.04 (15)C1—Fe1—C23—C2286.35 (19)
C23—Fe1—C3—C270.1 (2)C25—Fe1—C23—C2281.91 (18)
C25—Fe1—C3—C2154.23 (15)C2—Fe1—C23—C22129.23 (17)
C5—Fe1—C3—C281.16 (16)C5—Fe1—C23—C2251.4 (3)
C21—Fe1—C3—C450.9 (3)C21—Fe1—C23—C2482.06 (18)
C22—Fe1—C3—C4155.2 (4)C4—Fe1—C23—C2441.7 (6)
C24—Fe1—C3—C4130.19 (15)C3—Fe1—C23—C2471.4 (2)
C1—Fe1—C3—C482.04 (16)C22—Fe1—C23—C24119.6 (3)
C23—Fe1—C3—C4170.83 (15)C1—Fe1—C23—C24154.06 (16)
C25—Fe1—C3—C486.68 (16)C25—Fe1—C23—C2437.68 (17)
C2—Fe1—C3—C4119.1 (2)C2—Fe1—C23—C24111.18 (18)
C5—Fe1—C3—C437.92 (14)C5—Fe1—C23—C24170.95 (19)
C2—C3—C4—C50.2 (3)C22—C23—C24—C250.2 (3)
Fe1—C3—C4—C559.57 (17)Fe1—C23—C24—C2559.36 (18)
C2—C3—C4—Fe159.81 (19)C22—C23—C24—Fe159.1 (2)
C21—Fe1—C4—C3155.08 (15)C21—Fe1—C24—C2381.04 (19)
C22—Fe1—C4—C3169.1 (2)C4—Fe1—C24—C23169.55 (18)
C24—Fe1—C4—C370.5 (2)C3—Fe1—C24—C23129.32 (19)
C1—Fe1—C4—C381.11 (17)C22—Fe1—C24—C2337.40 (18)
C23—Fe1—C4—C336.1 (6)C1—Fe1—C24—C2350.8 (3)
C25—Fe1—C4—C3111.20 (16)C25—Fe1—C24—C23119.4 (2)
C2—Fe1—C4—C337.56 (15)C2—Fe1—C24—C2386.4 (2)
C5—Fe1—C4—C3119.3 (2)C5—Fe1—C24—C23156.5 (5)
C21—Fe1—C4—C585.63 (16)C21—Fe1—C24—C2538.39 (14)
C3—Fe1—C4—C5119.3 (2)C4—Fe1—C24—C2571.0 (2)
C22—Fe1—C4—C549.8 (3)C3—Fe1—C24—C25111.25 (16)
C24—Fe1—C4—C5170.23 (15)C22—Fe1—C24—C2582.03 (17)
C1—Fe1—C4—C538.18 (14)C1—Fe1—C24—C25170.18 (19)
C23—Fe1—C4—C5155.4 (5)C23—Fe1—C24—C25119.4 (2)
C25—Fe1—C4—C5129.51 (15)C2—Fe1—C24—C25154.20 (15)
C2—Fe1—C4—C581.73 (16)C5—Fe1—C24—C2537.1 (6)
C2—C1—C5—C40.6 (3)C23—C24—C25—C210.3 (3)
Fe1—C1—C5—C459.19 (16)Fe1—C24—C25—C2159.13 (17)
C2—C1—C5—C6178.4 (2)C23—C24—C25—C26178.7 (2)
Fe1—C1—C5—C6118.6 (2)Fe1—C24—C25—C26119.3 (2)
C2—C1—C5—Fe159.75 (18)C23—C24—C25—Fe159.41 (19)
C3—C4—C5—C10.2 (3)C22—C21—C25—C240.2 (3)
Fe1—C4—C5—C159.37 (17)Fe1—C21—C25—C2459.41 (18)
C3—C4—C5—C6177.9 (2)C22—C21—C25—C26178.7 (2)
Fe1—C4—C5—C6118.4 (2)Fe1—C21—C25—C26119.0 (2)
C3—C4—C5—Fe159.57 (18)C22—C21—C25—Fe159.63 (18)
C21—Fe1—C5—C1129.23 (15)C21—Fe1—C25—C24118.5 (2)
C4—Fe1—C5—C1118.5 (2)C4—Fe1—C25—C24129.94 (16)
C3—Fe1—C5—C181.02 (16)C3—Fe1—C25—C2486.75 (18)
C22—Fe1—C5—C186.24 (17)C22—Fe1—C25—C2481.14 (17)
C24—Fe1—C5—C1159.3 (5)C1—Fe1—C25—C24155.2 (5)
C23—Fe1—C5—C151.6 (3)C23—Fe1—C25—C2437.52 (16)
C25—Fe1—C5—C1169.94 (15)C2—Fe1—C25—C2451.9 (3)
C2—Fe1—C5—C137.56 (15)C5—Fe1—C25—C24171.03 (15)
C21—Fe1—C5—C4112.29 (16)C4—Fe1—C25—C21111.60 (15)
C3—Fe1—C5—C437.46 (16)C3—Fe1—C25—C21154.79 (15)
C22—Fe1—C5—C4155.28 (16)C22—Fe1—C25—C2137.32 (15)
C24—Fe1—C5—C440.8 (6)C24—Fe1—C25—C21118.5 (2)
C1—Fe1—C5—C4118.5 (2)C1—Fe1—C25—C2136.8 (5)
C23—Fe1—C5—C4170.1 (2)C23—Fe1—C25—C2180.94 (16)
C25—Fe1—C5—C471.58 (18)C2—Fe1—C25—C21170.3 (2)
C2—Fe1—C5—C480.92 (17)C5—Fe1—C25—C2170.52 (17)
C21—Fe1—C5—C69.8 (2)C21—Fe1—C25—C26120.8 (3)
C4—Fe1—C5—C6122.0 (3)C4—Fe1—C25—C269.2 (2)
C3—Fe1—C5—C6159.5 (2)C3—Fe1—C25—C2634.0 (2)
C22—Fe1—C5—C633.2 (2)C22—Fe1—C25—C26158.1 (2)
C24—Fe1—C5—C681.2 (6)C24—Fe1—C25—C26120.8 (3)
C1—Fe1—C5—C6119.5 (3)C1—Fe1—C25—C2684.0 (5)
C23—Fe1—C5—C667.9 (3)C23—Fe1—C25—C26158.3 (2)
C25—Fe1—C5—C650.5 (2)C2—Fe1—C25—C2668.9 (3)
C2—Fe1—C5—C6157.0 (2)C5—Fe1—C25—C2650.3 (3)
C13—N1—C6—C5174.0 (2)C33—N2—C26—C25178.5 (2)
C13—N1—C6—C78.0 (4)C33—N2—C26—C270.3 (4)
C1—C5—C6—N16.2 (4)C24—C25—C26—N2169.1 (2)
C4—C5—C6—N1171.2 (2)C21—C25—C26—N212.7 (4)
Fe1—C5—C6—N181.9 (3)Fe1—C25—C26—N2101.6 (3)
C1—C5—C6—C7172.0 (2)C24—C25—C26—C279.8 (4)
C4—C5—C6—C710.6 (3)C21—C25—C26—C27168.4 (2)
Fe1—C5—C6—C799.9 (2)Fe1—C25—C26—C2779.5 (3)
N1—C6—C7—C8108.8 (3)N2—C26—C27—C2874.7 (3)
C5—C6—C7—C873.2 (3)C25—C26—C27—C28106.5 (3)
N1—C6—C7—C1270.0 (3)N2—C26—C27—C32105.1 (3)
C5—C6—C7—C12108.0 (2)C25—C26—C27—C3273.8 (3)
C12—C7—C8—C91.2 (4)C32—C27—C28—C290.1 (4)
C6—C7—C8—C9177.5 (2)C26—C27—C28—C29179.8 (2)
C7—C8—C9—C100.8 (4)C27—C28—C29—C301.3 (4)
C8—C9—C10—C110.0 (4)C28—C29—C30—C311.2 (4)
C9—C10—C11—C120.3 (4)C29—C30—C31—C320.2 (5)
C10—C11—C12—C70.2 (4)C30—C31—C32—C271.4 (4)
C8—C7—C12—C110.9 (3)C28—C27—C32—C311.3 (4)
C6—C7—C12—C11177.9 (2)C26—C27—C32—C31178.5 (2)
C6—N1—C13—C14118.2 (2)C26—N2—C33—C34167.7 (2)
N1—C13—C14—C1991.5 (3)N2—C33—C34—C3922.0 (4)
N1—C13—C14—C1585.2 (3)N2—C33—C34—C35161.1 (2)
C19—C14—C15—C162.7 (4)C39—C34—C35—C361.4 (4)
C13—C14—C15—C16174.1 (3)C33—C34—C35—C36175.7 (2)
C14—C15—C16—C170.4 (5)C34—C35—C36—C370.3 (4)
C15—C16—C17—C181.6 (5)C35—C36—C37—C381.1 (4)
C15—C16—C17—C20177.2 (3)C35—C36—C37—C40178.1 (3)
C16—C17—C18—C191.4 (5)C36—C37—C38—C390.4 (4)
C20—C17—C18—C19177.4 (3)C40—C37—C38—C39178.9 (3)
C17—C18—C19—C140.9 (5)C35—C34—C39—C382.2 (4)
C15—C14—C19—C182.9 (4)C33—C34—C39—C38174.8 (3)
C13—C14—C19—C18173.8 (3)C37—C38—C39—C341.3 (4)
 

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