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
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. |