Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806021490/bv2018sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806021490/bv2018Isup2.hkl |
CCDC reference: 613612
Key indicators
- Single-crystal X-ray study
- T = 87 K
- Mean (C-C) = 0.005 Å
- H-atom completeness 100%
- Disorder in solvent or counterion
- R factor = 0.060
- wR factor = 0.152
- Data-to-parameter ratio = 15.3
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.00 Ratio
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) ..... 10 Ang. PLAT142_ALERT_4_C su on b - Axis Small or Missing (x 100000) ..... 10 Ang. PLAT143_ALERT_4_C su on c - Axis Small or Missing (x 100000) ..... 10 Ang. PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.52 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C59 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.65 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 7.00 Perc. PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C70 PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C61 PLAT420_ALERT_2_C D-H Without Acceptor N6 - H6 ... ?
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C70.5 H54 Fe1 N6 O1 Zn1 Atom count from the _atom_site data: C70.5 H53.5 Fe1 N6 O1 Zn1 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_sum C70.5 H54 Fe1 N6 O1 Zn1 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 141.00 141.00 0.00 H 108.00 107.00 1.00 Fe 2.00 2.00 0.00 N 12.00 12.00 0.00 O 2.00 2.00 0.00 Zn 2.00 2.00 0.00
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 13 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 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 6 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Siemens, 1995); cell refinement: SAINT (Siemens, 1995); data reduction: SAINT (Siemens, 1995); program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: Mercury (Version 1.4.1; Bruno et al., 2002); software used to prepare material for publication: WinGX (Farrugia, 1999).
[FeZn(C5H5)(C44H28N4)(C10H9N2O)]·1.5C7H8 | Z = 2 |
Mr = 1121.98 | F(000) = 1165 |
Triclinic, P1 | Dx = 1.387 Mg m−3 |
a = 11.0337 (1) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 11.2671 (1) Å | Cell parameters from 8192 reflections |
c = 22.8406 (1) Å | θ = 0.9–26.6° |
α = 82.020 (1)° | µ = 0.77 mm−1 |
β = 89.865 (1)° | T = 87 K |
γ = 73.030 (1)° | Lozenge, brown |
V = 2687.45 (4) Å3 | 0.28 × 0.18 × 0.1 mm |
Siemens SMART CCD diffractometer | 11093 independent reflections |
Radiation source: fine-focus sealed tube | 8122 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.070 |
ω scans | θmax = 26.6°, θmin = 0.9° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −13→13 |
Tmin = 0.823, Tmax = 0.926 | k = −14→14 |
26262 measured reflections | l = −28→28 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.060 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.152 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.02 | w = 1/[σ2(Fo2) + (0.0708P)2 + 1.5528P] where P = (Fo2 + 2Fc2)/3 |
11093 reflections | (Δ/σ)max < 0.001 |
724 parameters | Δρmax = 0.96 e Å−3 |
0 restraints | Δρmin = −0.89 e Å−3 |
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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Zn1 | 0.23471 (4) | 0.36729 (4) | 0.283648 (16) | 0.01503 (11) | |
Fe1 | 0.32687 (6) | 0.89344 (5) | −0.08047 (2) | 0.02838 (15) | |
O1 | 0.5193 (3) | 0.6678 (3) | 0.04540 (11) | 0.0305 (6) | |
N1 | 0.3656 (3) | 0.3975 (3) | 0.33973 (12) | 0.0162 (6) | |
N2 | 0.3480 (3) | 0.1852 (3) | 0.28651 (12) | 0.0153 (6) | |
N3 | 0.0855 (3) | 0.3110 (3) | 0.25381 (12) | 0.0157 (6) | |
N4 | 0.1030 (3) | 0.5217 (3) | 0.30837 (12) | 0.0170 (6) | |
N5 | 0.2831 (3) | 0.4346 (3) | 0.19768 (12) | 0.0174 (6) | |
N6 | 0.3588 (3) | 0.5876 (3) | 0.02896 (13) | 0.0208 (7) | |
C1 | −0.0235 (3) | 0.5652 (3) | 0.29132 (14) | 0.0179 (7) | |
C2 | −0.0803 (3) | 0.6817 (3) | 0.31212 (15) | 0.0203 (7) | |
H2 | −0.1645 | 0.7302 | 0.3061 | 0.024* | |
C3 | 0.0114 (3) | 0.7082 (3) | 0.34218 (15) | 0.0210 (7) | |
H3 | 0.0025 | 0.7784 | 0.3609 | 0.025* | |
C4 | 0.1255 (3) | 0.6073 (3) | 0.33974 (15) | 0.0178 (7) | |
C5 | 0.2403 (3) | 0.5980 (3) | 0.36844 (14) | 0.0170 (7) | |
C6 | 0.3492 (3) | 0.4956 (3) | 0.37032 (14) | 0.0155 (7) | |
C7 | 0.4612 (3) | 0.4797 (3) | 0.40650 (14) | 0.0182 (7) | |
H7 | 0.4734 | 0.5338 | 0.4316 | 0.022* | |
C8 | 0.5447 (3) | 0.3710 (3) | 0.39671 (14) | 0.0184 (7) | |
H8 | 0.6260 | 0.3360 | 0.4138 | 0.022* | |
C9 | 0.4847 (3) | 0.3190 (3) | 0.35498 (14) | 0.0170 (7) | |
C10 | 0.5367 (3) | 0.2017 (3) | 0.33733 (14) | 0.0166 (7) | |
C11 | 0.4720 (3) | 0.1399 (3) | 0.30598 (14) | 0.0166 (7) | |
C12 | 0.5257 (3) | 0.0173 (3) | 0.28966 (14) | 0.0175 (7) | |
H12 | 0.6089 | −0.0333 | 0.2973 | 0.021* | |
C13 | 0.4334 (3) | −0.0106 (3) | 0.26121 (14) | 0.0182 (7) | |
H13 | 0.4403 | −0.0848 | 0.2462 | 0.022* | |
C14 | 0.3220 (3) | 0.0952 (3) | 0.25833 (14) | 0.0170 (7) | |
C15 | 0.2052 (3) | 0.1027 (3) | 0.23164 (14) | 0.0168 (7) | |
C16 | 0.0967 (3) | 0.2050 (3) | 0.22967 (14) | 0.0170 (7) | |
C17 | −0.0229 (3) | 0.2147 (3) | 0.20061 (14) | 0.0182 (7) | |
H17 | −0.0404 | 0.1554 | 0.1802 | 0.022* | |
C18 | −0.1040 (3) | 0.3255 (3) | 0.20865 (14) | 0.0184 (7) | |
H18 | −0.1883 | 0.3569 | 0.1952 | 0.022* | |
C19 | −0.0360 (3) | 0.3865 (3) | 0.24199 (14) | 0.0161 (7) | |
C20 | −0.0878 (3) | 0.5035 (3) | 0.25982 (14) | 0.0170 (7) | |
C21 | −0.2253 (3) | 0.5657 (3) | 0.24667 (14) | 0.0162 (7) | |
C22 | −0.2700 (3) | 0.6356 (3) | 0.19220 (15) | 0.0220 (8) | |
H22 | −0.2132 | 0.6431 | 0.1628 | 0.026* | |
C23 | −0.3972 (4) | 0.6938 (4) | 0.18101 (17) | 0.0261 (8) | |
H23 | −0.4261 | 0.7402 | 0.1442 | 0.031* | |
C24 | −0.4823 (3) | 0.6837 (3) | 0.22448 (16) | 0.0229 (8) | |
H24 | −0.5685 | 0.7231 | 0.2170 | 0.027* | |
C25 | −0.4392 (3) | 0.6153 (3) | 0.27880 (16) | 0.0217 (8) | |
H25 | −0.4961 | 0.6090 | 0.3083 | 0.026* | |
C26 | −0.3116 (3) | 0.5561 (3) | 0.28960 (15) | 0.0201 (7) | |
H26 | −0.2831 | 0.5088 | 0.3263 | 0.024* | |
C27 | 0.2464 (3) | 0.7032 (3) | 0.39981 (14) | 0.0169 (7) | |
C28 | 0.2873 (3) | 0.8007 (3) | 0.37103 (15) | 0.0198 (7) | |
H28 | 0.3121 | 0.7989 | 0.3321 | 0.024* | |
C29 | 0.2918 (3) | 0.8994 (3) | 0.39896 (16) | 0.0225 (8) | |
H29 | 0.3204 | 0.9632 | 0.3791 | 0.027* | |
C30 | 0.2541 (3) | 0.9045 (3) | 0.45616 (15) | 0.0201 (7) | |
H30 | 0.2570 | 0.9717 | 0.4750 | 0.024* | |
C31 | 0.2120 (3) | 0.8094 (3) | 0.48549 (15) | 0.0212 (8) | |
H31 | 0.1861 | 0.8125 | 0.5242 | 0.025* | |
C32 | 0.2083 (3) | 0.7098 (3) | 0.45750 (15) | 0.0213 (7) | |
H32 | 0.1798 | 0.6460 | 0.4775 | 0.026* | |
C33 | 0.6727 (3) | 0.1371 (3) | 0.35474 (14) | 0.0171 (7) | |
C34 | 0.7651 (3) | 0.1898 (3) | 0.33243 (15) | 0.0188 (7) | |
H34 | 0.7416 | 0.2645 | 0.3063 | 0.023* | |
C35 | 0.8910 (3) | 0.1333 (3) | 0.34824 (15) | 0.0203 (7) | |
H35 | 0.9522 | 0.1692 | 0.3326 | 0.024* | |
C36 | 0.9267 (3) | 0.0231 (4) | 0.38743 (15) | 0.0227 (8) | |
H36 | 1.0116 | −0.0147 | 0.3988 | 0.027* | |
C37 | 0.8354 (3) | −0.0307 (3) | 0.40969 (15) | 0.0215 (8) | |
H37 | 0.8591 | −0.1056 | 0.4357 | 0.026* | |
C38 | 0.7094 (3) | 0.0263 (3) | 0.39348 (14) | 0.0186 (7) | |
H38 | 0.6485 | −0.0102 | 0.4088 | 0.022* | |
C39 | 0.1947 (3) | −0.0058 (3) | 0.20437 (14) | 0.0183 (7) | |
C40 | 0.2591 (3) | −0.0389 (3) | 0.15392 (15) | 0.0206 (7) | |
H40 | 0.3104 | 0.0077 | 0.1368 | 0.025* | |
C41 | 0.2478 (4) | −0.1394 (3) | 0.12915 (16) | 0.0244 (8) | |
H41 | 0.2923 | −0.1612 | 0.0957 | 0.029* | |
C42 | 0.1704 (4) | −0.2088 (3) | 0.15367 (16) | 0.0246 (8) | |
H42 | 0.1619 | −0.2761 | 0.1364 | 0.030* | |
C43 | 0.1062 (3) | −0.1777 (3) | 0.20362 (16) | 0.0244 (8) | |
H43 | 0.0545 | −0.2243 | 0.2203 | 0.029* | |
C44 | 0.1184 (3) | −0.0774 (3) | 0.22897 (15) | 0.0210 (7) | |
H44 | 0.0752 | −0.0573 | 0.2629 | 0.025* | |
C45 | 0.2084 (3) | 0.4469 (3) | 0.14972 (15) | 0.0209 (7) | |
H45 | 0.1350 | 0.4224 | 0.1546 | 0.025* | |
C46 | 0.2339 (3) | 0.4935 (4) | 0.09402 (15) | 0.0229 (8) | |
H46 | 0.1799 | 0.4981 | 0.0620 | 0.028* | |
C47 | 0.3412 (3) | 0.5339 (3) | 0.08561 (14) | 0.0179 (7) | |
C48 | 0.4212 (3) | 0.5185 (3) | 0.13444 (15) | 0.0194 (7) | |
H48 | 0.4958 | 0.5411 | 0.1307 | 0.023* | |
C49 | 0.3888 (3) | 0.4697 (3) | 0.18814 (15) | 0.0191 (7) | |
H49 | 0.4436 | 0.4600 | 0.2205 | 0.023* | |
C50 | 0.4409 (3) | 0.6565 (3) | 0.01160 (15) | 0.0219 (8) | |
C51 | 0.4256 (3) | 0.7131 (3) | −0.05071 (15) | 0.0219 (8) | |
C52 | 0.3320 (4) | 0.7194 (4) | −0.09485 (15) | 0.0242 (8) | |
H52 | 0.2650 | 0.6850 | −0.0897 | 0.029* | |
C53 | 0.3581 (4) | 0.7862 (4) | −0.14744 (16) | 0.0290 (9) | |
H53 | 0.3119 | 0.8032 | −0.1832 | 0.035* | |
C54 | 0.4668 (4) | 0.8233 (4) | −0.13664 (16) | 0.0323 (9) | |
H54 | 0.5043 | 0.8691 | −0.1641 | 0.039* | |
C55 | 0.5088 (4) | 0.7790 (4) | −0.07714 (16) | 0.0273 (8) | |
H55 | 0.5784 | 0.7907 | −0.0585 | 0.033* | |
C56 | 0.1873 (4) | 0.9686 (4) | −0.02585 (19) | 0.0367 (10) | |
H56 | 0.1493 | 0.9240 | 0.0019 | 0.044* | |
C57 | 0.2957 (5) | 1.0060 (4) | −0.01597 (19) | 0.0400 (11) | |
H57 | 0.3418 | 0.9901 | 0.0198 | 0.048* | |
C58 | 0.3225 (6) | 1.0704 (4) | −0.0683 (2) | 0.0524 (13) | |
H58 | 0.3894 | 1.1048 | −0.0736 | 0.063* | |
C59 | 0.2313 (6) | 1.0746 (4) | −0.1117 (2) | 0.0615 (16) | |
H59 | 0.2271 | 1.1124 | −0.1509 | 0.074* | |
C60 | 0.1469 (5) | 1.0115 (4) | −0.0857 (2) | 0.0485 (13) | |
H60 | 0.0773 | 1.0002 | −0.1046 | 0.058* | |
C61 | 0.9339 (5) | 0.6998 (6) | 0.5731 (2) | 0.0587 (16) | |
H61A | 0.9048 | 0.7482 | 0.6045 | 0.088* | |
H61B | 0.9948 | 0.7317 | 0.5511 | 0.088* | |
H61C | 0.9727 | 0.6137 | 0.5895 | 0.088* | |
C62 | 0.8235 (5) | 0.7089 (4) | 0.53264 (18) | 0.0364 (10) | |
C63 | 0.8416 (4) | 0.6473 (4) | 0.48405 (17) | 0.0359 (10) | |
H63 | 0.9222 | 0.5979 | 0.4768 | 0.043* | |
C64 | 0.7399 (5) | 0.6585 (4) | 0.44568 (19) | 0.0430 (12) | |
H64 | 0.7530 | 0.6165 | 0.4129 | 0.052* | |
C65 | 0.6205 (5) | 0.7308 (5) | 0.4558 (2) | 0.0447 (12) | |
H65 | 0.5528 | 0.7393 | 0.4298 | 0.054* | |
C66 | 0.6030 (5) | 0.7897 (4) | 0.5043 (2) | 0.0425 (11) | |
H66 | 0.5219 | 0.8379 | 0.5118 | 0.051* | |
C67 | 0.7007 (5) | 0.7801 (4) | 0.5423 (2) | 0.0436 (12) | |
H67 | 0.6857 | 0.8217 | 0.5752 | 0.052* | |
C68 | 0.9407 (4) | 0.4697 (6) | 0.04902 (19) | 0.0483 (14) | |
H68 | 0.9000 | 0.4488 | 0.0829 | 0.058* | |
C69 | 1.0211 (5) | 0.3752 (6) | 0.0232 (2) | 0.0510 (13) | |
C70 | 1.0443 (10) | 0.2559 (9) | 0.0441 (4) | 0.049 (2) | 0.50 |
H70A | 1.1031 | 0.2065 | 0.0195 | 0.073* | 0.50 |
H70B | 0.9667 | 0.2336 | 0.0444 | 0.073* | 0.50 |
H70C | 1.0802 | 0.2404 | 0.0837 | 0.073* | 0.50 |
C71 | 0.9186 (5) | 0.5935 (6) | 0.0267 (2) | 0.0548 (14) | |
H71 | 0.8635 | 0.6555 | 0.0449 | 0.066* | |
H6 | 0.312 (5) | 0.592 (5) | 0.003 (2) | 0.066* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.0115 (2) | 0.0163 (2) | 0.0201 (2) | −0.00694 (15) | 0.00246 (14) | −0.00595 (15) |
Fe1 | 0.0353 (3) | 0.0246 (3) | 0.0266 (3) | −0.0124 (3) | 0.0024 (2) | −0.0007 (2) |
O1 | 0.0327 (16) | 0.0413 (17) | 0.0262 (14) | −0.0256 (14) | −0.0002 (12) | −0.0021 (12) |
N1 | 0.0133 (14) | 0.0167 (15) | 0.0202 (14) | −0.0061 (12) | 0.0015 (11) | −0.0049 (11) |
N2 | 0.0125 (14) | 0.0144 (14) | 0.0219 (14) | −0.0072 (11) | 0.0020 (11) | −0.0056 (11) |
N3 | 0.0133 (14) | 0.0156 (15) | 0.0216 (14) | −0.0073 (11) | 0.0051 (11) | −0.0073 (11) |
N4 | 0.0119 (14) | 0.0178 (15) | 0.0247 (15) | −0.0076 (12) | 0.0030 (11) | −0.0076 (12) |
N5 | 0.0141 (14) | 0.0211 (16) | 0.0194 (14) | −0.0080 (12) | 0.0031 (11) | −0.0050 (12) |
N6 | 0.0205 (17) | 0.0251 (17) | 0.0209 (15) | −0.0123 (13) | 0.0024 (12) | −0.0048 (13) |
C1 | 0.0147 (17) | 0.0196 (18) | 0.0216 (17) | −0.0070 (14) | 0.0034 (13) | −0.0056 (14) |
C2 | 0.0132 (17) | 0.0205 (19) | 0.0292 (19) | −0.0054 (14) | 0.0053 (14) | −0.0093 (15) |
C3 | 0.0159 (18) | 0.0230 (19) | 0.0289 (19) | −0.0085 (15) | 0.0022 (14) | −0.0132 (15) |
C4 | 0.0127 (17) | 0.0200 (18) | 0.0237 (17) | −0.0080 (14) | 0.0019 (13) | −0.0064 (14) |
C5 | 0.0161 (17) | 0.0180 (18) | 0.0195 (16) | −0.0077 (14) | 0.0033 (13) | −0.0058 (13) |
C6 | 0.0134 (17) | 0.0176 (17) | 0.0179 (16) | −0.0081 (13) | 0.0022 (13) | −0.0034 (13) |
C7 | 0.0166 (18) | 0.0216 (19) | 0.0199 (17) | −0.0092 (14) | −0.0003 (13) | −0.0066 (14) |
C8 | 0.0149 (17) | 0.0178 (18) | 0.0245 (18) | −0.0072 (14) | −0.0007 (13) | −0.0049 (14) |
C9 | 0.0123 (17) | 0.0222 (18) | 0.0182 (16) | −0.0079 (14) | 0.0005 (13) | −0.0023 (14) |
C10 | 0.0139 (17) | 0.0172 (18) | 0.0206 (17) | −0.0067 (14) | 0.0011 (13) | −0.0043 (14) |
C11 | 0.0130 (17) | 0.0202 (18) | 0.0191 (16) | −0.0085 (14) | 0.0031 (13) | −0.0034 (13) |
C12 | 0.0136 (17) | 0.0187 (18) | 0.0211 (17) | −0.0056 (14) | 0.0018 (13) | −0.0042 (14) |
C13 | 0.0189 (18) | 0.0162 (18) | 0.0217 (17) | −0.0065 (14) | 0.0047 (14) | −0.0068 (14) |
C14 | 0.0165 (17) | 0.0185 (18) | 0.0194 (16) | −0.0101 (14) | 0.0051 (13) | −0.0044 (13) |
C15 | 0.0164 (17) | 0.0164 (17) | 0.0198 (17) | −0.0075 (14) | 0.0038 (13) | −0.0039 (13) |
C16 | 0.0181 (18) | 0.0197 (18) | 0.0171 (16) | −0.0107 (14) | 0.0048 (13) | −0.0044 (13) |
C17 | 0.0159 (18) | 0.0215 (19) | 0.0207 (17) | −0.0093 (14) | 0.0008 (13) | −0.0066 (14) |
C18 | 0.0155 (17) | 0.0227 (19) | 0.0212 (17) | −0.0105 (14) | 0.0015 (13) | −0.0069 (14) |
C19 | 0.0130 (17) | 0.0186 (18) | 0.0197 (16) | −0.0089 (14) | 0.0016 (13) | −0.0042 (13) |
C20 | 0.0172 (18) | 0.0168 (17) | 0.0189 (16) | −0.0084 (14) | 0.0033 (13) | −0.0016 (13) |
C21 | 0.0128 (17) | 0.0159 (17) | 0.0229 (17) | −0.0063 (14) | −0.0003 (13) | −0.0080 (14) |
C22 | 0.0205 (19) | 0.026 (2) | 0.0246 (18) | −0.0125 (16) | 0.0028 (14) | −0.0067 (15) |
C23 | 0.023 (2) | 0.023 (2) | 0.032 (2) | −0.0089 (16) | −0.0083 (16) | 0.0001 (16) |
C24 | 0.0160 (18) | 0.0166 (18) | 0.038 (2) | −0.0050 (14) | −0.0032 (15) | −0.0090 (15) |
C25 | 0.0158 (18) | 0.024 (2) | 0.0297 (19) | −0.0097 (15) | 0.0047 (14) | −0.0091 (15) |
C26 | 0.0167 (18) | 0.0244 (19) | 0.0216 (17) | −0.0081 (15) | 0.0003 (14) | −0.0062 (14) |
C27 | 0.0097 (16) | 0.0178 (18) | 0.0235 (17) | −0.0029 (13) | −0.0020 (13) | −0.0068 (14) |
C28 | 0.0179 (18) | 0.0241 (19) | 0.0203 (17) | −0.0086 (15) | 0.0041 (14) | −0.0071 (14) |
C29 | 0.0190 (19) | 0.0221 (19) | 0.0310 (19) | −0.0123 (15) | 0.0040 (15) | −0.0057 (15) |
C30 | 0.0149 (17) | 0.0191 (18) | 0.0278 (19) | −0.0043 (14) | −0.0030 (14) | −0.0100 (15) |
C31 | 0.0215 (19) | 0.0234 (19) | 0.0196 (17) | −0.0063 (15) | 0.0003 (14) | −0.0070 (14) |
C32 | 0.0202 (19) | 0.0178 (18) | 0.0272 (18) | −0.0062 (15) | 0.0009 (14) | −0.0063 (14) |
C33 | 0.0135 (17) | 0.0200 (18) | 0.0202 (17) | −0.0058 (14) | 0.0015 (13) | −0.0087 (14) |
C34 | 0.0177 (18) | 0.0183 (18) | 0.0214 (17) | −0.0065 (14) | 0.0019 (13) | −0.0035 (14) |
C35 | 0.0147 (18) | 0.027 (2) | 0.0225 (17) | −0.0102 (15) | 0.0022 (13) | −0.0081 (15) |
C36 | 0.0144 (18) | 0.028 (2) | 0.0245 (18) | −0.0014 (15) | −0.0009 (14) | −0.0101 (15) |
C37 | 0.0237 (19) | 0.0175 (18) | 0.0235 (18) | −0.0036 (15) | 0.0001 (14) | −0.0091 (14) |
C38 | 0.0179 (18) | 0.0203 (19) | 0.0199 (17) | −0.0069 (14) | 0.0044 (13) | −0.0082 (14) |
C39 | 0.0156 (17) | 0.0172 (18) | 0.0221 (17) | −0.0049 (14) | −0.0023 (13) | −0.0032 (14) |
C40 | 0.0168 (18) | 0.0204 (19) | 0.0247 (18) | −0.0040 (14) | −0.0006 (14) | −0.0069 (14) |
C41 | 0.023 (2) | 0.024 (2) | 0.0241 (18) | −0.0013 (16) | 0.0002 (15) | −0.0090 (15) |
C42 | 0.025 (2) | 0.0172 (19) | 0.032 (2) | −0.0055 (15) | −0.0078 (16) | −0.0075 (15) |
C43 | 0.022 (2) | 0.0204 (19) | 0.033 (2) | −0.0095 (16) | −0.0041 (15) | −0.0044 (16) |
C44 | 0.0211 (19) | 0.0197 (19) | 0.0245 (18) | −0.0087 (15) | −0.0001 (14) | −0.0054 (14) |
C45 | 0.0162 (18) | 0.025 (2) | 0.0258 (18) | −0.0118 (15) | −0.0019 (14) | −0.0054 (15) |
C46 | 0.0219 (19) | 0.032 (2) | 0.0204 (17) | −0.0162 (16) | −0.0021 (14) | −0.0028 (15) |
C47 | 0.0187 (18) | 0.0160 (18) | 0.0208 (17) | −0.0069 (14) | 0.0026 (13) | −0.0045 (14) |
C48 | 0.0167 (18) | 0.0189 (18) | 0.0258 (18) | −0.0096 (14) | 0.0022 (14) | −0.0044 (14) |
C49 | 0.0183 (18) | 0.0198 (18) | 0.0231 (17) | −0.0101 (15) | −0.0016 (14) | −0.0064 (14) |
C50 | 0.0207 (19) | 0.0207 (19) | 0.0269 (19) | −0.0079 (15) | 0.0049 (15) | −0.0081 (15) |
C51 | 0.0205 (19) | 0.025 (2) | 0.0231 (18) | −0.0095 (15) | 0.0063 (14) | −0.0057 (15) |
C52 | 0.025 (2) | 0.027 (2) | 0.0229 (18) | −0.0118 (16) | 0.0038 (15) | −0.0043 (15) |
C53 | 0.033 (2) | 0.034 (2) | 0.0241 (19) | −0.0154 (18) | 0.0031 (16) | −0.0062 (16) |
C54 | 0.040 (2) | 0.038 (2) | 0.0238 (19) | −0.022 (2) | 0.0118 (17) | −0.0013 (17) |
C55 | 0.028 (2) | 0.030 (2) | 0.0281 (19) | −0.0160 (18) | 0.0036 (16) | −0.0042 (16) |
C56 | 0.039 (3) | 0.032 (2) | 0.038 (2) | −0.004 (2) | 0.0027 (19) | −0.0123 (19) |
C57 | 0.058 (3) | 0.031 (2) | 0.036 (2) | −0.018 (2) | 0.003 (2) | −0.0111 (19) |
C58 | 0.081 (4) | 0.031 (3) | 0.052 (3) | −0.026 (3) | 0.010 (3) | −0.008 (2) |
C59 | 0.104 (5) | 0.021 (2) | 0.045 (3) | 0.002 (3) | 0.003 (3) | 0.001 (2) |
C60 | 0.050 (3) | 0.033 (3) | 0.047 (3) | 0.014 (2) | −0.010 (2) | −0.011 (2) |
C61 | 0.072 (4) | 0.087 (4) | 0.035 (3) | −0.058 (3) | −0.007 (2) | 0.004 (3) |
C62 | 0.051 (3) | 0.039 (3) | 0.030 (2) | −0.035 (2) | 0.0019 (19) | 0.0017 (18) |
C63 | 0.039 (3) | 0.039 (3) | 0.032 (2) | −0.016 (2) | 0.0063 (18) | −0.0019 (19) |
C64 | 0.062 (3) | 0.044 (3) | 0.034 (2) | −0.031 (3) | 0.000 (2) | −0.010 (2) |
C65 | 0.040 (3) | 0.052 (3) | 0.048 (3) | −0.031 (2) | −0.008 (2) | 0.007 (2) |
C66 | 0.039 (3) | 0.036 (3) | 0.056 (3) | −0.021 (2) | 0.008 (2) | 0.003 (2) |
C67 | 0.063 (3) | 0.038 (3) | 0.042 (3) | −0.032 (2) | 0.025 (2) | −0.011 (2) |
C68 | 0.037 (3) | 0.094 (4) | 0.030 (2) | −0.042 (3) | −0.0004 (19) | −0.013 (3) |
C69 | 0.046 (3) | 0.074 (4) | 0.044 (3) | −0.034 (3) | −0.015 (2) | −0.009 (3) |
C70 | 0.049 (6) | 0.041 (6) | 0.052 (6) | −0.007 (5) | −0.005 (5) | −0.005 (5) |
C71 | 0.041 (3) | 0.085 (4) | 0.049 (3) | −0.031 (3) | −0.002 (2) | −0.018 (3) |
Zn1—N2 | 2.059 (3) | C30—H30 | 0.9300 |
Zn1—N4 | 2.061 (3) | C31—C32 | 1.377 (5) |
Zn1—N1 | 2.064 (3) | C31—H31 | 0.9300 |
Zn1—N3 | 2.076 (3) | C32—H32 | 0.9300 |
Zn1—N5 | 2.129 (3) | C33—C38 | 1.381 (5) |
Fe1—C52 | 2.017 (4) | C33—C34 | 1.385 (5) |
Fe1—C51 | 2.026 (4) | C34—C35 | 1.374 (5) |
Fe1—C59 | 2.033 (5) | C34—H34 | 0.9300 |
Fe1—C60 | 2.036 (5) | C35—C36 | 1.381 (5) |
Fe1—C57 | 2.039 (4) | C35—H35 | 0.9300 |
Fe1—C58 | 2.037 (5) | C36—C37 | 1.381 (5) |
Fe1—C55 | 2.040 (4) | C36—H36 | 0.9300 |
Fe1—C56 | 2.041 (4) | C37—C38 | 1.378 (5) |
Fe1—C53 | 2.046 (4) | C37—H37 | 0.9300 |
Fe1—C54 | 2.053 (4) | C38—H38 | 0.9300 |
O1—C50 | 1.206 (4) | C39—C40 | 1.390 (5) |
N1—C6 | 1.356 (4) | C39—C44 | 1.394 (5) |
N1—C9 | 1.367 (4) | C40—C41 | 1.371 (5) |
N2—C11 | 1.364 (4) | C40—H40 | 0.9300 |
N2—C14 | 1.371 (4) | C41—C42 | 1.385 (5) |
N3—C16 | 1.358 (4) | C41—H41 | 0.9300 |
N3—C19 | 1.366 (4) | C42—C43 | 1.374 (5) |
N4—C4 | 1.356 (4) | C42—H42 | 0.9300 |
N4—C1 | 1.375 (4) | C43—C44 | 1.379 (5) |
N5—C45 | 1.340 (4) | C43—H43 | 0.9300 |
N5—C49 | 1.344 (4) | C44—H44 | 0.9300 |
N6—C50 | 1.381 (4) | C45—C46 | 1.369 (5) |
N6—C47 | 1.389 (4) | C45—H45 | 0.9300 |
N6—H6 | 0.78 (5) | C46—C47 | 1.391 (5) |
C1—C20 | 1.392 (5) | C46—H46 | 0.9300 |
C1—C2 | 1.425 (5) | C47—C48 | 1.384 (5) |
C2—C3 | 1.350 (5) | C48—C49 | 1.364 (5) |
C2—H2 | 0.9300 | C48—H48 | 0.9300 |
C3—C4 | 1.436 (5) | C49—H49 | 0.9300 |
C3—H3 | 0.9300 | C50—C51 | 1.465 (5) |
C4—C5 | 1.397 (5) | C51—C52 | 1.424 (5) |
C5—C6 | 1.398 (5) | C51—C55 | 1.425 (5) |
C5—C27 | 1.485 (5) | C52—C53 | 1.402 (5) |
C6—C7 | 1.441 (5) | C52—H52 | 0.9300 |
C7—C8 | 1.348 (5) | C53—C54 | 1.412 (6) |
C7—H7 | 0.9300 | C53—H53 | 0.9300 |
C8—C9 | 1.440 (5) | C54—C55 | 1.411 (5) |
C8—H8 | 0.9300 | C54—H54 | 0.9300 |
C9—C10 | 1.393 (5) | C55—H55 | 0.9300 |
C10—C11 | 1.393 (5) | C56—C57 | 1.407 (6) |
C10—C33 | 1.492 (5) | C56—C60 | 1.413 (6) |
C11—C12 | 1.436 (5) | C56—H56 | 0.9300 |
C12—C13 | 1.344 (5) | C57—C58 | 1.387 (6) |
C12—H12 | 0.9300 | C57—H57 | 0.9300 |
C13—C14 | 1.435 (5) | C58—C59 | 1.401 (8) |
C13—H13 | 0.9300 | C58—H58 | 0.9300 |
C14—C15 | 1.402 (5) | C59—C60 | 1.412 (8) |
C15—C16 | 1.393 (5) | C59—H59 | 0.9300 |
C15—C39 | 1.480 (5) | C60—H60 | 0.9300 |
C16—C17 | 1.447 (5) | C61—C62 | 1.501 (6) |
C17—C18 | 1.343 (5) | C61—H61A | 0.9600 |
C17—H17 | 0.9300 | C61—H61B | 0.9600 |
C18—C19 | 1.436 (5) | C61—H61C | 0.9600 |
C18—H18 | 0.9300 | C62—C63 | 1.373 (6) |
C19—C20 | 1.392 (5) | C62—C67 | 1.393 (7) |
C20—C21 | 1.485 (5) | C63—C64 | 1.391 (6) |
C21—C26 | 1.381 (5) | C63—H63 | 0.9300 |
C21—C22 | 1.384 (5) | C64—C65 | 1.369 (7) |
C22—C23 | 1.372 (5) | C64—H64 | 0.9300 |
C22—H22 | 0.9300 | C65—C66 | 1.355 (7) |
C23—C24 | 1.381 (5) | C65—H65 | 0.9300 |
C23—H23 | 0.9300 | C66—C67 | 1.355 (7) |
C24—C25 | 1.372 (5) | C66—H66 | 0.9300 |
C24—H24 | 0.9300 | C67—H67 | 0.9300 |
C25—C26 | 1.377 (5) | C68—C71 | 1.367 (8) |
C25—H25 | 0.9300 | C68—C69 | 1.374 (8) |
C26—H26 | 0.9300 | C68—H68 | 0.9300 |
C27—C32 | 1.388 (5) | C69—C70 | 1.312 (11) |
C27—C28 | 1.389 (5) | C69—C71i | 1.375 (7) |
C28—C29 | 1.369 (5) | C70—H70A | 0.9600 |
C28—H28 | 0.9300 | C70—H70B | 0.9600 |
C29—C30 | 1.374 (5) | C70—H70C | 0.9600 |
C29—H29 | 0.9300 | C71—C69i | 1.375 (7) |
C30—C31 | 1.379 (5) | C71—H71 | 0.9300 |
N2—Zn1—N4 | 159.90 (11) | C29—C30—H30 | 120.2 |
N2—Zn1—N1 | 88.74 (11) | C31—C30—H30 | 120.2 |
N4—Zn1—N1 | 88.13 (11) | C32—C31—C30 | 120.0 (3) |
N2—Zn1—N3 | 88.14 (11) | C32—C31—H31 | 120.0 |
N4—Zn1—N3 | 88.36 (11) | C30—C31—H31 | 120.0 |
N1—Zn1—N3 | 160.91 (10) | C31—C32—C27 | 121.0 (3) |
N2—Zn1—N5 | 96.52 (11) | C31—C32—H32 | 119.5 |
N4—Zn1—N5 | 103.50 (11) | C27—C32—H32 | 119.5 |
N1—Zn1—N5 | 104.17 (10) | C38—C33—C34 | 118.7 (3) |
N3—Zn1—N5 | 94.89 (10) | C38—C33—C10 | 121.7 (3) |
C52—Fe1—C51 | 41.26 (15) | C34—C33—C10 | 119.6 (3) |
C52—Fe1—C59 | 138.9 (2) | C35—C34—C33 | 121.0 (3) |
C51—Fe1—C59 | 178.6 (2) | C35—C34—H34 | 119.5 |
C52—Fe1—C60 | 112.17 (19) | C33—C34—H34 | 119.5 |
C51—Fe1—C60 | 140.69 (19) | C34—C35—C36 | 119.9 (3) |
C59—Fe1—C60 | 40.6 (2) | C34—C35—H35 | 120.1 |
C52—Fe1—C57 | 141.74 (16) | C36—C35—H35 | 120.1 |
C51—Fe1—C57 | 113.31 (17) | C35—C36—C37 | 119.6 (3) |
C59—Fe1—C57 | 67.4 (2) | C35—C36—H36 | 120.2 |
C60—Fe1—C57 | 67.8 (2) | C37—C36—H36 | 120.2 |
C52—Fe1—C58 | 178.46 (17) | C38—C37—C36 | 120.1 (3) |
C51—Fe1—C58 | 139.55 (19) | C38—C37—H37 | 119.9 |
C59—Fe1—C58 | 40.3 (2) | C36—C37—H37 | 119.9 |
C60—Fe1—C58 | 67.9 (2) | C37—C38—C33 | 120.7 (3) |
C57—Fe1—C58 | 39.79 (18) | C37—C38—H38 | 119.7 |
C52—Fe1—C55 | 68.86 (15) | C33—C38—H38 | 119.7 |
C51—Fe1—C55 | 41.02 (14) | C40—C39—C44 | 118.2 (3) |
C59—Fe1—C55 | 137.7 (2) | C40—C39—C15 | 121.6 (3) |
C60—Fe1—C55 | 178.22 (19) | C44—C39—C15 | 120.2 (3) |
C57—Fe1—C55 | 112.39 (18) | C41—C40—C39 | 120.8 (3) |
C58—Fe1—C55 | 111.0 (2) | C41—C40—H40 | 119.6 |
C52—Fe1—C56 | 113.47 (17) | C39—C40—H40 | 119.6 |
C51—Fe1—C56 | 113.34 (16) | C40—C41—C42 | 120.4 (3) |
C59—Fe1—C56 | 68.0 (2) | C40—C41—H41 | 119.8 |
C60—Fe1—C56 | 40.56 (17) | C42—C41—H41 | 119.8 |
C57—Fe1—C56 | 40.34 (18) | C43—C42—C41 | 119.7 (3) |
C58—Fe1—C56 | 67.7 (2) | C43—C42—H42 | 120.1 |
C55—Fe1—C56 | 140.67 (16) | C41—C42—H42 | 120.1 |
C52—Fe1—C53 | 40.37 (14) | C42—C43—C44 | 120.0 (3) |
C51—Fe1—C53 | 68.55 (15) | C42—C43—H43 | 120.0 |
C59—Fe1—C53 | 110.71 (19) | C44—C43—H43 | 120.0 |
C60—Fe1—C53 | 111.54 (18) | C43—C44—C39 | 120.9 (3) |
C57—Fe1—C53 | 177.86 (16) | C43—C44—H44 | 119.5 |
C58—Fe1—C53 | 138.09 (17) | C39—C44—H44 | 119.5 |
C55—Fe1—C53 | 68.20 (16) | N5—C45—C46 | 123.7 (3) |
C56—Fe1—C53 | 140.38 (17) | N5—C45—H45 | 118.2 |
C52—Fe1—C54 | 68.06 (15) | C46—C45—H45 | 118.2 |
C51—Fe1—C54 | 68.33 (15) | C45—C46—C47 | 119.5 (3) |
C59—Fe1—C54 | 110.3 (2) | C45—C46—H46 | 120.2 |
C60—Fe1—C54 | 138.40 (18) | C47—C46—H46 | 120.2 |
C57—Fe1—C54 | 138.89 (18) | C48—C47—N6 | 125.2 (3) |
C58—Fe1—C54 | 110.77 (19) | C48—C47—C46 | 117.5 (3) |
C55—Fe1—C54 | 40.33 (15) | N6—C47—C46 | 117.3 (3) |
C56—Fe1—C54 | 178.25 (17) | C49—C48—C47 | 118.8 (3) |
C53—Fe1—C54 | 40.31 (16) | C49—C48—H48 | 120.6 |
C6—N1—C9 | 106.7 (3) | C47—C48—H48 | 120.6 |
C6—N1—Zn1 | 127.1 (2) | N5—C49—C48 | 124.7 (3) |
C9—N1—Zn1 | 126.2 (2) | N5—C49—H49 | 117.7 |
C11—N2—C14 | 106.8 (3) | C48—C49—H49 | 117.7 |
C11—N2—Zn1 | 126.0 (2) | O1—C50—N6 | 122.0 (3) |
C14—N2—Zn1 | 125.9 (2) | O1—C50—C51 | 123.3 (3) |
C16—N3—C19 | 107.3 (3) | N6—C50—C51 | 114.7 (3) |
C16—N3—Zn1 | 125.7 (2) | C52—C51—C55 | 107.3 (3) |
C19—N3—Zn1 | 125.3 (2) | C52—C51—C50 | 130.7 (3) |
C4—N4—C1 | 106.0 (3) | C55—C51—C50 | 122.0 (3) |
C4—N4—Zn1 | 127.1 (2) | C52—C51—Fe1 | 69.0 (2) |
C1—N4—Zn1 | 126.6 (2) | C55—C51—Fe1 | 70.0 (2) |
C45—N5—C49 | 115.8 (3) | C50—C51—Fe1 | 124.6 (2) |
C45—N5—Zn1 | 121.8 (2) | C53—C52—C51 | 108.4 (3) |
C49—N5—Zn1 | 122.4 (2) | C53—C52—Fe1 | 70.9 (2) |
C50—N6—C47 | 128.2 (3) | C51—C52—Fe1 | 69.7 (2) |
C50—N6—H6 | 110 (4) | C53—C52—H52 | 125.8 |
C47—N6—H6 | 121 (4) | C51—C52—H52 | 125.8 |
N4—C1—C20 | 125.2 (3) | Fe1—C52—H52 | 125.2 |
N4—C1—C2 | 110.0 (3) | C52—C53—C54 | 108.1 (3) |
C20—C1—C2 | 124.8 (3) | C52—C53—Fe1 | 68.7 (2) |
C3—C2—C1 | 107.0 (3) | C54—C53—Fe1 | 70.1 (2) |
C3—C2—H2 | 126.5 | C52—C53—H53 | 126.0 |
C1—C2—H2 | 126.5 | C54—C53—H53 | 126.0 |
C2—C3—C4 | 106.8 (3) | Fe1—C53—H53 | 126.8 |
C2—C3—H3 | 126.6 | C55—C54—C53 | 108.5 (3) |
C4—C3—H3 | 126.6 | C55—C54—Fe1 | 69.3 (2) |
N4—C4—C5 | 126.0 (3) | C53—C54—Fe1 | 69.6 (2) |
N4—C4—C3 | 110.2 (3) | C55—C54—H54 | 125.8 |
C5—C4—C3 | 123.8 (3) | C53—C54—H54 | 125.8 |
C4—C5—C6 | 124.4 (3) | Fe1—C54—H54 | 126.9 |
C4—C5—C27 | 117.8 (3) | C54—C55—C51 | 107.8 (3) |
C6—C5—C27 | 117.8 (3) | C54—C55—Fe1 | 70.3 (2) |
N1—C6—C5 | 126.1 (3) | C51—C55—Fe1 | 69.0 (2) |
N1—C6—C7 | 110.2 (3) | C54—C55—H55 | 126.1 |
C5—C6—C7 | 123.7 (3) | C51—C55—H55 | 126.1 |
C8—C7—C6 | 106.4 (3) | Fe1—C55—H55 | 126.2 |
C8—C7—H7 | 126.8 | C57—C56—C60 | 107.4 (4) |
C6—C7—H7 | 126.8 | C57—C56—Fe1 | 69.7 (3) |
C7—C8—C9 | 107.4 (3) | C60—C56—Fe1 | 69.5 (3) |
C7—C8—H8 | 126.3 | C57—C56—H56 | 126.3 |
C9—C8—H8 | 126.3 | C60—C56—H56 | 126.3 |
N1—C9—C10 | 125.7 (3) | Fe1—C56—H56 | 126.0 |
N1—C9—C8 | 109.3 (3) | C58—C57—C56 | 108.8 (4) |
C10—C9—C8 | 124.7 (3) | C58—C57—Fe1 | 70.0 (3) |
C11—C10—C9 | 125.5 (3) | C56—C57—Fe1 | 69.9 (2) |
C11—C10—C33 | 117.9 (3) | C58—C57—H57 | 125.6 |
C9—C10—C33 | 116.6 (3) | C56—C57—H57 | 125.6 |
N2—C11—C10 | 125.6 (3) | Fe1—C57—H57 | 126.0 |
N2—C11—C12 | 109.5 (3) | C57—C58—C59 | 108.3 (5) |
C10—C11—C12 | 125.0 (3) | C57—C58—Fe1 | 70.2 (3) |
C13—C12—C11 | 107.1 (3) | C59—C58—Fe1 | 69.7 (3) |
C13—C12—H12 | 126.4 | C57—C58—H58 | 125.9 |
C11—C12—H12 | 126.4 | C59—C58—H58 | 125.9 |
C12—C13—C14 | 107.4 (3) | Fe1—C58—H58 | 125.9 |
C12—C13—H13 | 126.3 | C58—C59—C60 | 108.0 (4) |
C14—C13—H13 | 126.3 | C58—C59—Fe1 | 70.0 (3) |
N2—C14—C15 | 126.0 (3) | C60—C59—Fe1 | 69.8 (3) |
N2—C14—C13 | 109.2 (3) | C58—C59—H59 | 126.0 |
C15—C14—C13 | 124.8 (3) | C60—C59—H59 | 126.0 |
C16—C15—C14 | 124.6 (3) | Fe1—C59—H59 | 125.7 |
C16—C15—C39 | 117.2 (3) | C56—C60—C59 | 107.5 (5) |
C14—C15—C39 | 118.2 (3) | C56—C60—Fe1 | 69.9 (3) |
N3—C16—C15 | 126.3 (3) | C59—C60—Fe1 | 69.6 (3) |
N3—C16—C17 | 109.0 (3) | C56—C60—H60 | 126.2 |
C15—C16—C17 | 124.8 (3) | C59—C60—H60 | 126.2 |
C18—C17—C16 | 107.2 (3) | Fe1—C60—H60 | 125.8 |
C18—C17—H17 | 126.4 | C62—C61—H61A | 109.5 |
C16—C17—H17 | 126.4 | C62—C61—H61B | 109.5 |
C17—C18—C19 | 107.1 (3) | H61A—C61—H61B | 109.5 |
C17—C18—H18 | 126.4 | C62—C61—H61C | 109.5 |
C19—C18—H18 | 126.4 | H61A—C61—H61C | 109.5 |
N3—C19—C20 | 126.0 (3) | H61B—C61—H61C | 109.5 |
N3—C19—C18 | 109.3 (3) | C63—C62—C67 | 117.8 (4) |
C20—C19—C18 | 124.7 (3) | C63—C62—C61 | 120.3 (5) |
C1—C20—C19 | 125.8 (3) | C67—C62—C61 | 121.9 (4) |
C1—C20—C21 | 116.7 (3) | C62—C63—C64 | 120.3 (4) |
C19—C20—C21 | 117.4 (3) | C62—C63—H63 | 119.9 |
C26—C21—C22 | 118.5 (3) | C64—C63—H63 | 119.9 |
C26—C21—C20 | 120.0 (3) | C65—C64—C63 | 120.6 (4) |
C22—C21—C20 | 121.6 (3) | C65—C64—H64 | 119.7 |
C23—C22—C21 | 120.8 (3) | C63—C64—H64 | 119.7 |
C23—C22—H22 | 119.6 | C66—C65—C64 | 118.8 (4) |
C21—C22—H22 | 119.6 | C66—C65—H65 | 120.6 |
C22—C23—C24 | 120.0 (3) | C64—C65—H65 | 120.6 |
C22—C23—H23 | 120.0 | C65—C66—C67 | 121.5 (5) |
C24—C23—H23 | 120.0 | C65—C66—H66 | 119.2 |
C25—C24—C23 | 119.8 (3) | C67—C66—H66 | 119.2 |
C25—C24—H24 | 120.1 | C66—C67—C62 | 121.0 (4) |
C23—C24—H24 | 120.1 | C66—C67—H67 | 119.5 |
C24—C25—C26 | 120.0 (3) | C62—C67—H67 | 119.5 |
C24—C25—H25 | 120.0 | C71—C68—C69 | 122.3 (5) |
C26—C25—H25 | 120.0 | C71—C68—H68 | 118.9 |
C25—C26—C21 | 120.9 (3) | C69—C68—H68 | 118.9 |
C25—C26—H26 | 119.5 | C70—C69—C68 | 123.3 (7) |
C21—C26—H26 | 119.5 | C70—C69—C71i | 118.0 (7) |
C32—C27—C28 | 118.0 (3) | C68—C69—C71i | 118.7 (5) |
C32—C27—C5 | 121.7 (3) | C69—C70—H70A | 109.5 |
C28—C27—C5 | 120.3 (3) | C69—C70—H70B | 109.5 |
C29—C28—C27 | 121.1 (3) | H70A—C70—H70B | 109.5 |
C29—C28—H28 | 119.5 | C69—C70—H70C | 109.5 |
C27—C28—H28 | 119.5 | H70A—C70—H70C | 109.5 |
C28—C29—C30 | 120.3 (3) | H70B—C70—H70C | 109.5 |
C28—C29—H29 | 119.8 | C68—C71—C69i | 119.0 (5) |
C30—C29—H29 | 119.8 | C68—C71—H71 | 120.5 |
C29—C30—C31 | 119.6 (3) | C69i—C71—H71 | 120.5 |
Symmetry code: (i) −x+2, −y+1, −z. |
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